precursor_mz float32 45 2.68k | precursor_charge int32 -2 3 | mzs listlengths 5 512 | intensities listlengths 5 512 | collision_energy stringclasses 573
values | instrument_type stringclasses 74
values | in_silico bool 2
classes | smiles stringlengths 3 442 | adduct stringclasses 71
values | compound_class stringclasses 677
values |
|---|---|---|---|---|---|---|---|---|---|
321.070007 | 1 | [
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0.1... | null | Orbitrap | false | COc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 | [M+Na]+ | Pterocarpan |
875.807312 | -1 | [
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125.06079864501953,... | [
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0.00535... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CC | [M-H]- | Triacylglycerols |
412.042297 | 1 | [
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] | Ramp 5-45 V | LC-Q-TOF/MS | false | Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)O)O1 | [M+H]+ | Purine nucleos(t)ides |
139.039993 | 1 | [
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139.074996948... | [
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0.187999993... | 60 | Orbitrap | false | O=C(O)c1ccccc1O | [M+H]+ | Simple phenolic acids |
358.165985 | -1 | [
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161.0608062744140... | [
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0.... | 10-20-40 | cfm-predict 4 | true | COC1=CC2(CCC1=O)CCC1c3c(cc(OC)c(O)c32)CC[N+]1(C)[O-] | [M-H]- | Isoquinoline alkaloids |
301.029999 | 1 | [
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0.020999999716877937,
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] | null | Orbitrap | false | O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12 | [M+H]+ | Coumestan |
350.15979 | 1 | [
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95.07279968... | [
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0.5595595836639... | 65 % (nominal) | LC-ESI-ITFT | false | CC=C1CC2(CO)OC2(C)C(=O)OCC2=CCN3CCC(OC1=O)C23 | [M+H]+ | Pyrrolizidine alkaloids |
290.089996 | 1 | [
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467.0939941406... | [
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0.08900000154972076... | null | Orbitrap | false | Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O | [M+Na]+ | Purine nucleos(t)ides |
933.88446 | 1 | [
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85.06478881835938,... | [
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0.0191... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
741.405579 | 1 | [
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0.0144607257097... | 10-20-40 | cfm-predict 4 | true | CCC1CC=C(C)C=C(C)C(OC2OC(C)(C)C(O)C(O)C2O)C(CC)C=C(C)C(O)C=CC=CC(COC2OC(CO)C(O)C(O)C2O)C(=O)O1 | [M+H]+ | Ansa macrolides |
895.812378 | -1 | [
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155.1077575683... | [
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0.0117858... | 10-20-40 | cfm-predict 4 | true | CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC | [M-H]- | Triacylglycerols |
303.049988 | 1 | [
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] | 10 | Orbitrap | false | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | [M+H]+ | Flavanones |
243.087646 | 1 | [
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90.... | [
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... | 10-20-40 | cfm-predict 4 | true | Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C | [M+H]+ | pteridine alkaloids |
459.156891 | 1 | [
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0.03689... | 10-20-40 | cfm-predict 4 | true | C=C(C)C1COc2c(C)cc3oc4c(CC(O)C(C)(C)Cl)ccc(O)c4c(=O)c3c2C1O | [M+H]+ | Methyl xanthones |
527.36908 | 1 | [
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0.104769505560... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCC1CC(=O)NC(CO)C(=O)CC(CCCCCCC)CC(=O)NC(CO)C(=O)O1 | [M+H]+ | Cyclic peptides |
759.197815 | 1 | [
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303.04901123046875... | [
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0.028999... | 35HCD | ESI-QFT | false | O=c1c(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | [M+H]+ | Flavonols |
345.100006 | 1 | [
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0.0320000015199... | 80 | Orbitrap | false | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C | [M+H]+ | Usnic acid and derivatives |
984.508789 | -1 | [
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1,
0.191267728805542... | 90 % (nominal) | LC-ESI-QFT | false | COC(Cc1ccccc1)C(C)C=C(C)C=CC1N=C(O)C(Cc2ccccc2)NC(=O)C(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)=NC(=O)C(C)N(C)C(=O)CCC(C(=O)O)NC(=O)C1C | [M-H]- | Cyclic peptides |
279.269348 | -1 | [
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0.03003367... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCC=CCCCCCCCC(C)=O | [M-H]- | Oxygenated hydrocarbons |
667.623474 | 1 | [
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71.04914093017578... | [
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0.241672605276... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C | [M+H]+ | Diacylglycerols |
425.21701 | 1 | [
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0.032422829419374466,
0.03397734835743904,
0.022429492324590683,
0.09238285571336746,
0.053741950541734695,
0.10370863974094391,
0.17654897272586823,
0.040417499... | null | Maxis II HD Q-TOF Bruker | false | CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2 | [M+H]+ | Trichothecane sesquiterpenoids |
625.169983 | 1 | [
180.48500061035156,
307.718994140625,
330.9570007324219,
360.16900634765625,
381.06500244140625,
925.7219848632812
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0.13600000739097595,
0.10999999940395355,
1,
0.09399999678134918,
0.8119999766349792,
0.06199999898672104
] | 40 | QTOF | false | COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O | [M+H]+ | Flavonols |
331.190399 | 1 | [
41.03858184814453,
43.054229736328125,
61.028411865234375,
77.03858184814453,
79.05422973632812,
81.06987762451172,
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103.05422973632812,
105.06987762451172,
107.08553314208984,
109.0284118652343... | [
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0.030754465609788895,
0.0472... | 10-20-40 | cfm-predict 4 | true | C=C1CC23CC1CCC2C12CCCC(C)(C(=O)OC1)C2C3C(=O)O | [M+H]+ | Gibberellins |
401.107849 | 1 | [
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43.01784133911133,
44.997108459472656,
45.03348922729492,
49.028411865234375,
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75.04405975341797,
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83.04914093017578,... | [
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0.12534376978874207,
0.016289401799440384,
0.01475565880537033,
0.00042310132... | 10-20-40 | cfm-predict 4 | true | O=C1CCC(Cc2cc(O)c(O)c(OC3OC(C(=O)O)C(O)C(O)C3O)c2)O1 | [M+H]+ | null |
597.339539 | 1 | [
45.04471969604492,
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81.03349304199219,
83.04914093017578,
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... | [
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0.0045861657708883286,
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0.1971511... | 10-20-40 | cfm-predict 4 | true | CCC(C)C(NC(=O)C(CCc1ccccc1)NC(=O)C(O)Cc1ccc(O)cc1)C(=O)NC(C=O)CCCN=C(N)N | [M+H]+ | Linear peptides |
305.11499 | 1 | [
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50.83232879638672,
51.00951385498047,
51.27122116088867,
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0.0000620900... | null | ESI-QFT | false | CC1=C2CC3(C)C(C)CCCC3C(O)C2(O)OC1=O | [M+K]+ | Eremophilane sesquiterpenoids |
439.063904 | -1 | [
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... | [
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0.017655173316... | 10-20-40 | cfm-predict 4 | true | O=C1CC(O)C(O)C2C1CC13SSC4(CC5C(O)C=CC(O)C5N4C1=O)C(=O)N23 | [M-H]- | Thiodiketopiperazine alkaloids |
453.269104 | 1 | [
112.0739974975586,
113.05999755859375,
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124.08499908447266,
125.06999969482422,
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211.15199279785156,
212.1380004... | [
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0.19900000095367432,
0.3700000047683716,
0.04500000178813934,
0.03599... | 40 V | LC-ESI-QTOF | false | CC(=CC(=O)NCCCC1NC(=O)C(CCCNC(=O)C=C(C)CCO)NC1=O)CCO | [M+H]+ | null |
975.51593 | 1 | [
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0.014677... | 10-20-40 | cfm-predict 4 | true | CC1(C)CC(O)C2(COC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | [M+H]+ | Oleanane triterpenoids |
385.382874 | 1 | [
41.03858184814453,
43.054229736328125,
45.069881439208984,
53.03858184814453,
55.054229736328125,
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79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,... | [
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0.04288479685783386,
0.17024867236614227,
0.63945001363... | 10-20-40 | cfm-predict 4 | true | CC(C)C1CCC2CCC3(C)C(CCC4C5(C)CCCC(C)C5CCC43C)C21 | [M+H]+ | Hopane and Moretane triterpenoids |
732.309998 | 1 | [
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471.1820068359375,
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499.1780090332031,
737.5029907226562,
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0.3880000114440918,
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0.4050000011920929,
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0.33000001311302185,
0.024000000208616257
] | 40 | QTOF | false | COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)c(=O)cc1C(NC(C)=O)CC2 | [M+H]+ | null |
351.252991 | 1 | [
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55.01784133911133,
55.054229736328125,
57.03348922729492,
57.06988143920898... | [
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0.179162606596946... | 10-20-40 | cfm-predict 4 | true | C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CCOC=O | [M+H]+ | Labdane diterpenoids |
969.885559 | -1 | [
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61.02949905395508,
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113.060798645019... | [
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0.0026345038786530495,
0.006339... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC | [M-H]- | Triacylglycerols |
905.760376 | -1 | [
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44.998199462890625,
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68.99819946289062,
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99.04515075683594,
101.06079864501953,
... | [
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0.019580507650971413,
0.007984285242855549,
0.0060198... | 10-20-40 | cfm-predict 4 | true | CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC | [M-H]- | Triacylglycerols |
766.536011 | -1 | [
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0.0015267166309058666,
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] | null | QQQ | false | CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN | [M-H]- | Glycerophosphoethanolamines |
1,125.5 | 1 | [
413.0530090332031,
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547.22802734375,
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0.03999999910593033,
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314.211456 | 1 | [
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131.0855255126953,
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134.096435546875,
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153.09100341796875,
155.10665893554688,
158.096435546... | [
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0.... | 10-20-40 | cfm-predict 4 | true | C=C1C2CCC3(C1O)C1CC4C5(C)C=NC1C4(CCC5)C3C2O | [M+H]+ | Terpenoid alkaloids |
444.212921 | 1 | [
55.054229736328125,
57.069881439208984,
65.03858184814453,
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68.04947662353516,
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... | [
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0... | 10-20-40 | cfm-predict 4 | true | COc1ccc2c3c([nH]c2c1)C(CC(C)(C)O)N1C(=O)C2CCCN2C(=O)C1(O)C3OC | [M+H]+ | Indole diketopiperazine alkaloids (L-Trp, L-Pro) |
389.180603 | 1 | [
29.0385799407959,
39.02293014526367,
41.03858184814453,
43.01784133911133,
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59.012760162353516,
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61.028411865234375... | [
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0.00027180... | 10-20-40 | cfm-predict 4 | true | CC(=O)OCC1OC(OC2CCC(C)(C)C(C(=O)O)=C2C)C(O)C(O)C1O | [M+H]+ | Secoiridoid monoterpenoids |
263.056122 | -1 | [
31.018939971923828,
41.00328826904297,
53.00328826904297,
55.01893997192383,
65.00328826904297,
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... | [
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0.021322710439562798,
0.0... | 10-20-40 | cfm-predict 4 | true | COc1c(OC)c2c(C=O)ccc(OC)c2oc1=O | [M-H]- | Simple coumarins |
395.134766 | -1 | [
39.02402114868164,
41.00328826904297,
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44.998199462890625,
49.00836944580078,
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... | [
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0.15082527697086334,
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0.0816474... | 10-20-40 | cfm-predict 4 | true | C=CCc1ccc(OC2OC(COC(=O)CC(=O)OC)C(O)C(O)C2O)cc1 | [M-H]- | Cinnamic acids and derivatives |
501.24939 | -1 | [
39.02402114868164,
41.00328826904297,
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44.998199462890625,
45.03459167480469,
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... | [
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0.0171554... | 10-20-40 | cfm-predict 4 | true | CC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3(O)C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1 | [M-H]- | Ergostane steroids |
450.227509 | 1 | [
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41.00218963623047,
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... | [
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0.293055355548... | 10-20-40 | cfm-predict 4 | true | CC1C=CC=CC=CC=CC=CC(=O)C=C2OC(C)(C=CC=CC=CC(=O)NC1)C(O)C2O | [M+H]+ | Macrolide lactams |
337.200958 | 1 | [
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73.02841186523438,... | [
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0.2676... | 10-20-40 | cfm-predict 4 | true | CCCCCCCC=CCCc1c(O)c(O)cc(OC(C)=O)c1O | [M+H]+ | Benzoquinones |
445.179993 | 1 | [
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1,
0.32899999618530273,
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579.173889 | -1 | [
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0.03500... | 40 | LC-ESI-TOF | false | CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O | [M-H]- | Flavanones |
233.0896 | 1 | [
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168.0260009765625,
188.03199768066406,
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1,
0.017000000923871994,
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] | 45 (nominal) | LC-ESI-QFT | false | CN(C)C(=O)Nc1cccc(C(F)(F)F)c1 | [M+H]+ | null |
951.873901 | 1 | [
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75.04405975341797... | [
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0.05017036199569... | 10-20-40 | cfm-predict 4 | true | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | [M+H]+ | Triacylglycerols |
571.124573 | -1 | [
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10... | [
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0.0617252737... | 10-20-40 | cfm-predict 4 | true | COC12C(=O)c3c(O)cc(O)cc3OC1(c1ccc(O)cc1)Oc1cc(O)c3c(c12)OC(c1ccc(O)cc1)C(O)C3 | [M-H]- | Flavan-3-ols |
359.073608 | 1 | [
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154.1860046... | [
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1,
0.6909999847412109,
... | 40 V | LC-ESI-QTOF | false | CC1OC(CC(=O)O)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O | [M+Na]+ | Naphthoquinones |
307.153992 | 1 | [
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79.05422973632812,... | [
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0.009... | 10-20-40 | cfm-predict 4 | true | CC(=O)OC1CC(O)C2=CC3OC(=O)C(C)=C3CC2(C)C1C | [M+H]+ | Eremophilane sesquiterpenoids |
963.837524 | 1 | [
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83.08553314208984,... | [
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0.0746677815914154,
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0.075740419328... | 10-20-40 | cfm-predict 4 | true | CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC | [M+H]+ | Triacylglycerols |
151.061005 | -1 | [
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... | [
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0.00011... | null | ESI-QFT | false | OCC(O)C(O)C(O)CO | [M-H]- | Monosaccharides |
305.066681 | -1 | [
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... | [
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0.0601952783763... | 10-20-40 | cfm-predict 4 | true | CC1CC(=O)OC1C1(CO)OC12Oc1cccc(O)c1C2=O | [M-H]- | Chromones |
228.0401 | -1 | [
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1,
0.040726400911808014,
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0.062321... | HCD (NCE 20-30-40%) | LC-ESI-QFT | false | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | [M-H]- | null |
515.175903 | 1 | [
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133.08599853515625... | [
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1,
0.09600000083446503,
0.012000... | 35HCD | ESI-QFT | false | CC(=O)OC1C(CO)OC(CO)(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C1O | [M+H]+ | Cinnamic acids and derivatives |
302.200012 | 1 | [
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1... | [
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0.16300000250339508,
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0.10... | 80 | QTOF | false | CC(C)C(O)(C(=O)OCC1CC[N+]2([O-])CCCC12)C(C)O | [M+H]+ | Pyrrolizidine alkaloids |
425.342499 | -1 | [
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111.0... | [
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0.012639... | 10-20-40 | cfm-predict 4 | true | CCC(=CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C | [M-H]- | Cholestane steroids |
225.055695 | -1 | [
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1
] | 45 (nominal) | LC-ESI-QFT | false | O=C(O)C1(O)c2ccccc2-c2ccccc21 | [M-H]- | null |
237.076996 | -1 | [
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58... | [
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0.0006255999905988574,... | null | ESI-QFT | false | COc1cc(C=CC(=O)O)cc(OC)c1OC | [M-H]- | Cinnamic acids and derivatives |
485.144226 | 1 | [
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0.... | 10-20-40 | cfm-predict 4 | true | COc1cc(C2OC3C(=O)C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)CC3C2CO)ccc1O | [M+H]+ | Dihydroflavonols |
459.202454 | -1 | [
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95... | [
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0.0... | 10-20-40 | cfm-predict 4 | true | CC1Cc2c3c(cc(O)c2C(=O)O1)OC1(C)CCC2(O)OC4(C(C)(C)O)CCC2(C)C1(C3)O4 | [M-H]- | null |
887.393372 | 1 | [
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95.08553314208984,
101.03858184814453,
103.05422973632812,
... | [
0.005043814890086651,
0.021041369065642357,
0.015284287743270397,
0.06332790106534958,
0.05171183869242668,
0.006979824509471655,
0.0502343587577343,
0.04182799905538559,
0.0012736906064674258,
0.6630324125289917,
0.01064805407077074,
0.1517220288515091,
0.027766456827521324,
0.02537191845... | 10-20-40 | cfm-predict 4 | true | CN1CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NCC(O)CC(=O)NC(C(O)C(O)CC=CC=CC=Cc2ccccc2)C(O)C(=O)NC2CC(=O)NC2(O)CC1=O | [M+H]+ | Cyclic peptides |
471.200989 | 1 | [
55.018524169921875,
55.05485534667969,
57.070613861083984,
58.06580352783203,
59.0498161315918,
59.061134338378906,
59.99078369140625,
61.011383056640625,
61.01296615600586,
62.019222259521484,
63.00710678100586,
64.97814178466797,
67.05496978759766,
69.03412628173828,
69.07058715820312,... | [
0.005958570167422295,
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0.12243577837944031,
0.006655780132859945,
0.009641139768064022,
0.25256040692329407,
0.007543039973825216,
0.3953879475593567,
0.008270850405097008,
0.07493484765291214,
0.011119670234620571,
0.009404780343174934,
0.038558728992938995,
0.0069165... | null | ESI-QFT | false | CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 | [M+H]+ | Limonoids |
623.450012 | 1 | [
150.09800720214844,
150.11599731445312,
151.10699462890625,
168.11099243164062,
168.1199951171875,
325.197998046875,
325.2120056152344,
325.2250061035156,
413.0979919433594,
413.1130065917969,
422.2330017089844,
430.2200012207031,
430.2430114746094,
430.7250061035156,
430.74798583984375,... | [
0.5709999799728394,
0.04800000041723251,
0.0949999988079071,
0.04800000041723251,
0.14300000667572021,
0.04800000041723251,
0.0949999988079071,
0.04800000041723251,
0.04800000041723251,
0.04800000041723251,
0.04800000041723251,
0.38100001215934753,
0.28600001335144043,
0.23800000548362732,... | null | Orbitrap | false | CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C | [M+H]+ | Dammarane and Protostane triterpenoids |
852.539612 | -1 | [
153.08799743652344,
227.19900512695312,
253.2209930419922,
281.22900390625,
325.21099853515625,
343.22698974609375,
480.3160095214844,
568.302978515625,
707.4299926757812,
778.4229736328125,
778.510009765625,
779.510009765625,
802.3380126953125,
852.5380249023438
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0.03099999949336052,
0.9139999747276306,
0.024000000208616257,
0.05700000002980232,
0.039000000804662704,
0.11900000274181366,
0.01600000075995922,
0.07199999690055847,
0.039000000804662704,
0.024000000208616257,
1,
0.04899999871850014,
0.01600000075995922,
0.11900000274181366
] | 30-50 eV | LC-QTOF | false | CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | [M+C2H3O2]- | Glycerophosphocholines |
597.14502 | 1 | [
41.00218963623047,
43.01784133911133,
45.03348922729492,
47.04914093017578,
57.03348922729492,
59.012760162353516,
59.04914093017578,
61.028411865234375,
63.04405975341797,
73.02841186523438,
75.04405975341797,
77.05970764160156,
85.02841186523438,
87.04405975341797,
89.02332305908203,
... | [
0.0005804089596495032,
0.002589516807347536,
0.272256463766098,
0.004018215928226709,
0.1044289693236351,
0.00026788105606101453,
0.03710152581334114,
0.06402357667684555,
0.007456022780388594,
0.10210733115673065,
0.08130190521478653,
0.014778105542063713,
0.011831413954496384,
0.01924278... | 10-20-40 | cfm-predict 4 | true | O=c1c(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | [M+H]+ | Flavonols |
533.310913 | 1 | [
29.0385799407959,
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
53.03858184814453,
55.054229736328125,
57.069881439208984,
59.04914093017578,
59.08552932739258,
61.064788818359375,
65.03858184814453,
67.05422973632812,
69.06987762451172,
71.08553314208984,... | [
0.004766666796058416,
0.01209999993443489,
0.3509666621685028,
0.15109999477863312,
0.018433332443237305,
0.026466665789484978,
0.287366658449173,
0.06520000100135803,
0.005400000140070915,
0.0025333333760499954,
0.0005333333392627537,
0.028999999165534973,
0.1601666659116745,
0.1859666705... | 10-20-40 | cfm-predict 4 | true | CC1CCC(C23OC(=O)C4(O2)C(O)CCC(C)C4(C)C2C3C2(C)C)C2(O)C(=O)CC3OOC(C)(C)C3C12C | [M+H]+ | Aristolane sesquiterpenoids |
1,213.599976 | 1 | [
203.052001953125,
259.0780029296875,
301.0880126953125,
347.0929870605469,
433.1300048828125,
451.1400146484375,
845.5,
889.489013671875,
1213.593017578125
] | [
0.007000000216066837,
0.03099999949336052,
0.024000000208616257,
1,
0.009999999776482582,
0.017000000923871994,
0.03500000014901161,
0.4449999928474426,
0.22699999809265137
] | 40 | Orbitrap | false | CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)C)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O | [M+Na]+ | Oleanane triterpenoids |
209.059998 | 1 | [
89.59300231933594,
235.66299438476562,
257.93798828125,
343.7250061035156,
436.12701416015625,
472.91400146484375,
501.47900390625,
549.760986328125,
594.5859985351562,
623.9819946289062,
654.260009765625,
671.9400024414062,
752.9630126953125,
771.0570068359375,
772.9450073242188,
824.... | [
0.22699999809265137,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.18700000643730164,
0.7289999723434448,
0.7289999723434448... | null | Orbitrap | false | O=C1c2ccccc2C(=O)c2ccccc21 | [M+H]+ | Anthraquinones and anthrones |
785.51001 | 1 | [
153.01800537109375,
215.00900268554688,
215.01499938964844,
215.0229949951172,
229.03399658203125,
303.0849914550781,
303.093994140625,
785.4849853515625
] | [
0.11100000143051147,
0.7099999785423279,
0.9419999718666077,
1,
0.39399999380111694,
0.2630000114440918,
0.29600000381469727,
0.12300000339746475
] | null | Orbitrap | false | CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C | [M+H]+ | Dammarane and Protostane triterpenoids |
425.289764 | 1 | [
29.0385799407959,
41.00218963623047,
43.01784133911133,
43.054229736328125,
44.997108459472656,
45.069881439208984,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
69.03349304199219,
69.06987762451172,
71.04914093017578,
73.06478881835938,... | [
0.0017271157121285796,
0.01683937758207321,
0.07052389532327652,
0.5827576518058777,
0.017846861854195595,
0.007963922806084156,
0.041402801871299744,
0.15966224670410156,
0.013241220265626907,
0.08957014232873917,
0.0018230666173622012,
0.00537324883043766,
0.0016791402595117688,
0.044857... | 10-20-40 | cfm-predict 4 | true | C=C1C(O)CC(C(C)C)C2C1C1CC(C)(O)C(O)CCC(C)(OC(=O)CCC)C2O1 | [M+H]+ | Eunicellane diterpenoids |
403.140015 | 1 | [
165.0540008544922,
178.06199645996094,
199.0229949951172,
231.06500244140625,
256.072998046875,
267.06500244140625,
271.09600830078125,
274.0830078125,
280.0360107421875,
281.0799865722656,
284.0679931640625,
287.0539855957031,
295.05999755859375,
296.0669860839844,
297.03900146484375,
... | [
0.12399999797344208,
0.07500000298023224,
0.007000000216066837,
0.029999999329447746,
0.028999999165534973,
0.014999999664723873,
0.014999999664723873,
0.004999999888241291,
0.004999999888241291,
0.007000000216066837,
0.1509999930858612,
0.057999998331069946,
0.01899999938905239,
0.0670000... | null | Orbitrap | false | COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC | [M+H]+ | Flavonols |
229.143433 | 1 | [
39.02293014526367,
41.03858184814453,
43.01784133911133,
43.054229736328125,
44.997108459472656,
45.03348922729492,
45.069881439208984,
47.04914093017578,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.012760162353516,
59.04914093017578,
59.0855293273925... | [
0.013047784566879272,
0.09536496549844742,
0.19882501661777496,
0.07575912773609161,
0.0035864331293851137,
0.0023909553419798613,
0.02052805945277214,
0.0024934248067438602,
0.000341565057169646,
0.05038084462285042,
0.005157632287591696,
0.010110325179994106,
0.0021860164124518633,
0.056... | 10-20-40 | cfm-predict 4 | true | CC(=O)OC(C)(C)C1C=CC(C)(OO)CC1 | [M+H]+ | Menthane monoterpenoids |
605.404785 | 1 | [
31.017839431762695,
33.03348922729492,
43.01784133911133,
45.03348922729492,
47.04914093017578,
57.03348922729492,
59.04914093017578,
61.028411865234375,
63.04405975341797,
69.06987762451172,
73.02841186523438,
75.04405975341797,
77.02332305908203,
77.05970764160156,
81.06987762451172,
... | [
0.01842767372727394,
0.009496855549514294,
0.0586792454123497,
0.2669811248779297,
0.004213836509734392,
0.14509433507919312,
0.010691823437809944,
0.00427672965452075,
0.0012578616151586175,
0.015660377219319344,
0.1894339621067047,
0.07257861644029617,
0.0013207547599449754,
0.0931446552... | 10-20-40 | cfm-predict 4 | true | CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COC6OCC(O)C(O)C6O)C5CCC43C)C2C1C | [M+H]+ | Ursane and Taraxastane triterpenoids |
959.806213 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,
87.11682891845703,
91.05422973632812,... | [
0.18615224957466125,
0.014159522019326687,
0.7766952514648438,
0.7275915741920471,
0.06709534674882889,
0.27591583132743835,
0.3648350238800049,
0.47375941276550293,
0.06579630821943283,
0.09879189729690552,
0.9250454902648926,
0.06280852109193802,
0.23311249911785126,
0.04351779818534851,... | 10-20-40 | cfm-predict 4 | true | CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
310.049988 | 1 | [
176.99200439453125,
177.0019989013672,
178.00799560546875,
192.99600219726562,
195.0030059814453,
237.01600646972656,
237.02699279785156,
238.02699279785156,
250.0330047607422,
253.05999755859375,
255.0399932861328,
256.02301025390625,
256.0409851074219,
273.0409851074219,
277.0870056152... | [
0.06700000166893005,
0.09000000357627869,
0.007000000216066837,
0.03700000047683716,
0.014999999664723873,
0.09700000286102295,
0.12700000405311584,
0.014999999664723873,
0.007000000216066837,
0.02199999988079071,
0.03700000047683716,
0.007000000216066837,
0.007000000216066837,
0.007000000... | 10 | QTOF | false | Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 | [M+Na]+ | Anthocyanidins |
269.082001 | 1 | [
105.0717544555664,
107.04886627197266,
107.08516693115234,
109.06465148925781,
118.04137420654297,
119.04081726074219,
133.029052734375,
133.06646728515625,
135.11984252929688,
136.01473999023438,
137.02468872070312,
137.05909729003906,
147.04310607910156,
147.11558532714844,
152.0613555... | [
0.00968188140541315,
0.025140346959233284,
0.009437800385057926,
0.006996989715844393,
0.08656740933656693,
0.006996989715844393,
0.006183386314660311,
0.01724839396774769,
0.007729232776910067,
0.031811896711587906,
0.04198193922638893,
0.006264746654778719,
0.007322431076318026,
0.007891... | null | qTof | false | COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 | [M+H]+ | Isoflavones |
179.107758 | -1 | [
25.00836944580078,
29.0032901763916,
39.02402114868164,
41.00328826904297,
41.039669036865234,
44.998199462890625,
49.00836944580078,
51.02402114868164,
53.00328826904297,
53.039669036865234,
55.01893997192383,
55.055320739746094,
57.03459167480469,
57.07096862792969,
59.013851165771484,... | [
0.0001977261563297361,
0.0001977261563297361,
0.024765200912952423,
0.07320810854434967,
0.12901630997657776,
0.04809688404202461,
0.10667325556278229,
0.18517054617404938,
0.007068709935992956,
0.0719723179936409,
0.002521008485928178,
0.1303509622812271,
0.00014829460997134447,
0.3331191... | 10-20-40 | cfm-predict 4 | true | CCc1ccc(C(C)CC)oc1=O | [M-H]- | 2-pyrone derivatives |
347.258057 | 1 | [
39.02293014526367,
41.03858184814453,
43.01784133911133,
43.054229736328125,
55.01784133911133,
55.054229736328125,
57.03348922729492,
59.04914093017578,
61.028411865234375,
63.04405975341797,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,
... | [
0.18532322347164154,
0.6772266030311584,
0.14355480670928955,
0.08180182427167892,
0.10808379203081131,
0.0669579729437828,
0.21179796755313873,
0.036884717643260956,
0.006425909232348204,
0.014651073142886162,
0.03727027401328087,
0.18268859386444092,
0.03200102970004082,
0.51612901687622... | 10-20-40 | cfm-predict 4 | true | CC(=O)OCC1CC23CCC4C(C)(C=O)CCCC4(C)C2CCC1C3 | [M+H]+ | Kaurane and Phyllocladane diterpenoids |
405.410004 | 1 | [
202.0279998779297,
203.03399658203125,
224.00799560546875,
225.01499938964844,
271.0639953613281,
285.1820068359375,
303.05499267578125,
345.2030029296875,
359.125,
361.1470031738281,
404.9949951171875,
405.05999755859375,
405.0740051269531,
405.093994140625,
405.1180114746094,
405.130... | [
0.00800000037997961,
0.05000000074505806,
0.013000000268220901,
0.13099999725818634,
0.008999999612569809,
0.026000000536441803,
0.00800000037997961,
0.08500000089406967,
0.05900000035762787,
0.00800000037997961,
0.020999999716877937,
0.010999999940395355,
0.04399999976158142,
0.2829999923... | 20 | Orbitrap | false | CCCCCCCCCCCCCCCCCCCCCCCCCCO | [M+Na]+ | Fatty alcohols |
367.191711 | 1 | [
249.13650512695312,
261.1117858886719,
262.1180114746094,
367.1911926269531,
367.247314453125,
367.27459716796875,
367.3663024902344
] | [
0.041041042655706406,
0.014014014042913914,
0.031031031161546707,
1,
0.01701701618731022,
0.031031031161546707,
0.01601601578295231
] | 10 ev | LC-ESI-QTOF | false | Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 | [M+H]+ | Phenazine alkaloids |
751.68103 | 1 | [
41.03858184814453,
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.08552932739258,
65.03858184814453,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
75.04405975341797,
79.05422973632812,... | [
0.07786985486745834,
0.4083263874053955,
0.005295935086905956,
0.826901376247406,
0.011768744327127934,
0.8652969002723694,
0.12067866325378418,
0.0214779581874609,
0.013190800324082375,
0.41170990467071533,
0.010935124941170216,
0.7574167847633362,
0.07375079393386841,
0.00858137570321559... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
351.100006 | 1 | [
195.0659942626953,
222.05299377441406,
223.06100463867188,
250.04800415039062,
251.05599975585938,
266.0669860839844,
266.0790100097656,
308.0769958496094
] | [
0.07699999958276749,
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0.1459999978542328,
0.7820000052452087,
0.05299999937415123,
0.05900000035762787,
0.08799999952316284
] | 60 | Orbitrap | false | COc1c(C2=CC(=O)N(C)C2=O)c2c(n1C)C(=O)c1ccccc1C2=O | [M+H]+ | null |
1,075.51001 | 1 | [
91.05500030517578,
150.12899780273438,
152.14500427246094,
241.1199951171875,
242.1199951171875,
242.13400268554688,
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260.0580139160156,
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314.0989990234375,
323.0979919433594,
324.0870056152344,
339.10101318359375,
340.114013671875,
3... | [
0.032999999821186066,
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1,
0.14900000393390656,
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0.014999999664723873,
0.041999999433755875,
0.03799999877810478,
0.0689999982714653,
0.017999... | null | Orbitrap | false | COC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC(C)(C(=O)OC)CCC6(C)CCC45C)C3(C)C)OC(C(=O)OC)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | [M+H]+ | Oleanane triterpenoids |
403.115356 | 1 | [
55.05447006225586,
56.965049743652344,
57.07011413574219,
58.065460205078125,
58.07344055175781,
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61.010826110839844,
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69.03351593017578,
69.06990814208984,
70.0651626586914,
71.04908752441406,
71.0855484008789,
... | [
0.001837249961681664,
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0.005520400125533342,
0.00022458999592345208,
0.00507330009713769,
0.0015112600522115827,
0... | 35HCD | ESI-QFT | false | COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(O)CCCC(C)OC2=O | [M+K]+ | Zearalenones |
487.270142 | -1 | [
41.00328826904297,
43.01893997192383,
51.02402114868164,
55.055320739746094,
59.013851165771484,
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69.03459167480469,
71.05023956298828,
73.02950286865234,
73.06588745117188,
75.02401733398438,
77... | [
0.531459629535675,
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0.0010084622772410512,
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0.00885692983865738,
0.1955101490020752,
0.003288464155048132,
0.0007453851867467165,
0.00008769237319938838,
0.0... | 10-20-40 | cfm-predict 4 | true | C=CC(=C)CCC1(C)C(C)CCC23C(=CC(OC(=O)CCC)CC12)C(OC(C)=O)OC3OC(C)=O | [M-H]- | Colensane and Clerodane diterpenoids |
197.052994 | 1 | [
50.4219856262207,
51.57972717285156,
53.837066650390625,
57.0706787109375,
58.19357681274414,
72.67686462402344,
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87.38607025146484,
90.95159149169922,
95.08586120605469,
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109.10135650634766,
113... | [
0.016034172847867012,
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0.020140673965215683,
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0.019176218658685684,
0.016142994165420532,
0.018603449687361717,
0.027106620371341705,
0.017562... | null | Orbitrap | false | CC(=O)NC(CC(N)=O)C(=O)O | [M+Na]+ | Dipeptides |
415.248993 | -1 | [
41.00328826904297,
43.01893997192383,
59.013851165771484,
61.02949905395508,
81.03459167480469,
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125.02442169189453,
127.04006958007812,
129.05572509765625,
139.04006958007812,
141.05572509765625,
143.07136535644... | [
0.13128019869327545,
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0.009664800018072128,
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0.0005752857541665435,
0.0008054000209085643,
0.0032983047422021627,
0.001265628612600267,
0.0107003143057227... | 10-20-40 | cfm-predict 4 | true | CC(=O)OC1C=CC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)(CC(=O)O)C1 | [M-H]- | Merosesquiterpenoids |
547.223816 | -1 | [
41.00328826904297,
57.03459167480469,
449.18707275390625,
461.18707275390625,
471.1350402832031,
471.1714172363281,
473.1506652832031,
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475.16632080078125,
475.2027282714844,
477.1819763183594,
479.1976318359375,
483.1714172363281,
485.1506652832031,
485.18707275390625... | [
0.007907542400062084,
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0.007626801263540983,
0.04070746898651123,
0.006878158543258905,
0.016984840855002403,
0.... | 10-20-40 | cfm-predict 4 | true | COc1ccc2cc1-c1cc(ccc1O)CC1NCCc3cc4c(cc31)Oc1c(c(OC)cc3c1C(C2)NCC3)O4 | [M-H]- | Isoquinoline alkaloids |
530.219177 | 1 | [
44.04948043823242,
45.03348922729492,
58.02873992919922,
58.065128326416016,
59.04914093017578,
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72.04438781738281,
73.02841186523438,
73.07601928710938,
74.06004333496094,
75.04405975341797,
... | [
0.2034776657819748,
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0.04901675879955292,
0.21364913880825043,
0.012108882889151573,
0.07444541156291962,
0.370822429656... | 10-20-40 | cfm-predict 4 | true | NC(CO)C1OC2(OC3C(OC4C(O)C(N)C(O)C(N)C4O)OC(CO)C(O)C3O2)C(O)C(O)C1O | [M+H]+ | Amino cyclitols |
434.931396 | -1 | [
50.00400161743164,
57.97600173950195,
66.01000213623047,
74.00399780273438,
77.01399993896484,
81.97599792480469,
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88,
88.00700378417969,
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112,
112.00700378417969,
113.01499938964844,
136,
143.0050048828125,
148.0070037841797,
... | [
0.02500000037252903,
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0.010999999940395355,
0.02800000086426735,
0.07100000232458115,
0.10000000149011612,
0.03400000184774399,
0.418999999761... | 90 | LC-ESI-QFT | false | N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F | [M-H]- | null |
417.154999 | -1 | [
109.03199768066406,
122.04000091552734,
123.04399871826172,
137.02699279785156,
138.0330047607422,
139.0399932861328,
150.07200622558594,
151.07400512695312,
165.09300231933594,
165.1540069580078,
166.0760040283203,
167.07000732421875,
181.08999633789062,
182.09300231933594,
193.05200195... | [
0.009999999776482582,
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0.17299999296665192,
0.10899999737739563,
0.014000000432133675,
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0.4410000145435333,
0.028999999165534973,
0.4749999940395355,
0.3179999887943268,
0.02500000037252903,
0.01899999938905239,... | null | null | false | CCCc1cc(OC)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O | [M-H]- | Depsides |
301.144531 | -1 | [
57.03300094604492,
59.012001037597656,
61.98699951171875,
72.99199676513672,
73.02799987792969,
75.00700378417969,
78.95800018310547,
78.98400115966797,
79.95600128173828,
80.96399688720703,
83.01200103759766,
83.04900360107422,
87.04399871826172,
93.03299713134766,
95.04900360107422,
... | [
0.01600000075995922,
0.16300000250339508,
0.03099999949336052,
0.02500000037252903,
0.014999999664723873,
0.09799999743700027,
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0.0820000022649765,
0.027000000700354576,
0.0689999982714653,
0.02800000086426735,
0.009999999776482582,
0.0149999996647... | 45HCD | ESI-QFT | false | C=C(COC(=O)CC(C)C)C1Cc2cc(C(C)=O)ccc2O1 | [M-H]- | null |
491.118408 | 1 | [
41.00218963623047,
43.01784133911133,
45.03348922729492,
47.04914093017578,
55.01784133911133,
57.03348922729492,
59.012760162353516,
59.04914093017578,
61.028411865234375,
63.04405975341797,
68.99710845947266,
71.01275634765625,
73.02841186523438,
75.04405975341797,
77.05970764160156,
... | [
0.00283333333209157,
0.024533333256840706,
0.08296666294336319,
0.0024333333130925894,
0.03213333338499069,
0.06440000236034393,
0.0031999999191612005,
0.03533333167433739,
0.18593333661556244,
0.0005666666547767818,
0.0010666666785255075,
0.01366666704416275,
0.0714000016450882,
0.0223999... | 10-20-40 | cfm-predict 4 | true | COc1cc2c(=O)c(-c3cc(O)c4c(c3)OCO4)coc2cc1OC1OC(CO)C(O)C(O)C1O | [M+H]+ | Isoflavones |
779.712341 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
79.05422973632812,
81.06987762451172,
83.04914093017578,... | [
0.24434855580329895,
0.011229343712329865,
0.42279213666915894,
0.019663609564304352,
0.35340559482574463,
0.016280096024274826,
0.04937968775629997,
0.13789045810699463,
0.13980287313461304,
0.028686314821243286,
0.26587554812431335,
0.01073897909373045,
0.16706712543964386,
0.85009562969... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC | [M+H]+ | Triacylglycerols |
307.191498 | -1 | [
41.00328826904297,
43.01893997192383,
55.01893997192383,
59.013851165771484,
59.05023956298828,
61.02949905395508,
63.02402114868164,
68.99819946289062,
71.01384735107422,
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73.06588745117188,
75.02401733398438,
77.0396728515625,
83.01384735107422,
85.02950286865234,
8... | [
0.23063258826732635,
0.03277561441063881,
0.0089388033375144,
0.9397203922271729,
0.028420811519026756,
0.30128350853919983,
0.006303002592176199,
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0.057185422629117966,
0.021372908726334572,
0.008652303367853165,
0.007964703254401684,
0.00360990152... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCOC(=O)CCc1ccc(O)c(OC)c1 | [M-H]- | null |
693.603882 | -1 | [
44.998199462890625,
47.013851165771484,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
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85.02950286865234,
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95.08661651611328,
99.04515075683594,
101.06079864501953,
103.07644653320312,
109.1022720336914,
111.117919921875,... | [
0.012879221700131893,
0.001349251833744347,
0.07437239587306976,
0.006092076189815998,
0.014146700501441956,
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0.00854526087641716,
0.003516231896355748,
0.006909804418683052,
0.002821162808686495,
0.004006868693977594,
0.0038842095527797937,
0.00257584429346025,
0.0100... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC | [M-H]- | Triacylglycerols |
341.124207 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
53.00328826904297,
55.01893997192383,
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57.03459167480469,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
75.00877380371094,
75.04515075683594,
... | [
0.5005408525466919,
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0.10615596175193787,
0.005113580264151096,
0.019225096330046654,
0.22637426853179932,
0.033385779708623886,
0.059396203607320786,
0.5350083708763123,
0.005261087790131569,
0.0017209164798259735,
0.01268561277538538,
0.0974038764834404,
0.08545579761... | 10-20-40 | cfm-predict 4 | true | Cc1coc(=O)c2c1C(OC1OC(CO)C(O)C(O)C1O)CC2C | [M-H]- | Iridoids monoterpenoids |
340.110992 | 1 | [
75.97149658203125,
105.06920623779297,
107.07302856445312,
107.08540344238281,
117.07039642333984,
119.08502960205078,
122.09636688232422,
132.04434204101562,
134.09634399414062,
137.6537628173828,
145.04129028320312,
147.06802368164062,
150.05490112304688,
162.09144592285156,
164.990905... | [
0.000580481777433306,
0.0006897447747178376,
0.0008527494501322508,
0.0006052172393538058,
0.0007164376438595355,
0.0007781872409395874,
0.07622925192117691,
0.13913999497890472,
0.010071946308016777,
0.0005276298034004867,
0.0006888550124131143,
0.0012586596421897411,
0.02294113114476204,
... | null | Orbitrap | false | Cc1cccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)c1C | [M+H]+ | null |
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