lcms/annotation.csv

id,compound_name,adduct,score,precursor_mz,ion_mobility,ccs,rt,mol_formula,smiles,inchi,inchi_key,method,usi,entry_id
146,Nicotianamine (NA),[M+H]+,0.755,304.151,,,,, , , ,spectral_library_annotation,,CCMSLIB00013580882
148,Stachyose CollisionEnergy:102040,[M+Na]+,0.965,689.211,,,,,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"""InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010103021
155,"""N,N-dimethylarginine""",[M+H]+,0.855,203.15,,,,,CN(C)C(N)=NCCC[C@H](N)C(=O)O,"""InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1""",YDGMGEXADBMOMJ-LURJTMIESA-N,spectral_library_annotation,,CCMSLIB00010143863
164,GLYCERO-3-PHOSPHOCHOLINE,[M]+,0.906,258.11,,,,,C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1",SUHOQUVVVLNYQR-MRVPVSSYSA-O,spectral_library_annotation,,CCMSLIB00013022844
168,Deoxymugineic acid (DMA),[M+H]+,0.786,305.135,,,,,O=C(O)C(O)CCNC(CCN1CCC1C(=O)O)C(=O)O, , ,spectral_library_annotation,,CCMSLIB00013580746
184,RAFFINOSE CollisionEnergy:102040,[M+Na]+,0.956,527.158,,,,,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,"""InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010103161
427,O-acetylcarnitinium,[M]+,0.845,204.123,,,,,CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1",RDHQFKQIGNGIED-MRVPVSSYSA-O,spectral_library_annotation,,CCMSLIB00012351595
442,Cyclo(his-pro),[M+H]+,0.746,235.11895199999998,,,1.8482262,C11H14N4O2,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12,"InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1",NAKUGCPAQTUSBE-IUCAKERBSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_D4_id:234"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_D4_id:235"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_D4_id:236""]",
453,5-hydroxy-L-tryptophan,[M+H]+,0.898,221.092,,,,,N[C@@H](Cc1c[nH]c2c1cc(O)cc2)C(=O)O,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",LDCYZAJDBXYCGN-VIFPVBQESA-N,spectral_library_annotation,,CCMSLIB00013062916
474,1-(furan-2-carbonyl)piperidine-2-carboxylic acid,[M+H]+,0.759,224.092,,,,,O=C(O)C1CCCCN1C(=O)c1ccco1,"InChI=1S/C11H13NO4/c13-10(9-5-3-7-16-9)12-6-2-1-4-8(12)11(14)15/h3,5,7-8H,1-2,4,6H2,(H,14,15)",ZNIKCBOCEIJMLK-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012916961
492,Vidarabine,[M+H]+,0.768,268.104,,,,,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1",OIRDTQYFTABQOQ-UHTZMRCNSA-N,spectral_library_annotation,,CCMSLIB00013056424
528,ISO-1,[M+H]+,0.888,236.091734,,,0.95758194,C12H13NO4,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,"InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3",AIXMJTYHQHQJLU-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D1_J15_id:421""]",
589,ISO-1,[M+H]+,0.904,236.091734,,,0.95758194,C12H13NO4,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,"InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3",AIXMJTYHQHQJLU-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D1_J15_id:421""]",
599,(3-phenyl-1H-pyrazol-1-yl)acetic acid,[M+H]+,0.704,203.081,,,,,O=C(O)Cn1ccc(-c2ccccc2)n1,"InChI=1S/C11H10N2O2/c14-11(15)8-13-7-6-10(12-13)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)",WLGJCAOQGPHLPW-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012876766
606,56661-82-6,[M+H]+,0.826,204.065519,,,0.72721505,C11H9NO3,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,"InChI=1S/C11H9NO3/c1-6-7-4-2-3-5-8(7)10(13)12-9(6)11(14)15/h2-5H,1H3,(H,12,13)(H,14,15)",HVBVPBGZSDEXCY-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:337"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:353"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:354"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:355"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:356"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:357"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:358"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:359"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:360"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:361"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:362"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:363"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:364"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:365"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:366"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:367"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:368"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:369"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:370"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:371"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:372"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:373"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:374"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:375"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:376"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:377"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:378"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:379"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:380"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:381"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:382"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:383"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:384"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:385"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:386"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:387"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:388"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:389"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:390"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:391"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:392"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:393"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:394"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:395"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:396"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:397"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:398"",""mzspec:MSV000094528:20240405_pluskal_enammol_5002_L13_id_MSn_positive:399""]",
648,"Massbank:LU087003 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid",[M+H]+,0.740,220.118,,,,,CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O,"1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005765668
759,L-tryptophan,[M+H]+,0.839,205.097,,,,,N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,"""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""",QIVBCDIJIAJPQS-VIFPVBQESA-N,spectral_library_annotation,,CCMSLIB00006581653
801,Massbank:PR301415 Dehydrosalsolidine,[M+H]+,0.880,206.118,,,,,COC1=C(OC)C=C2C(C)=NCCC2=C1,"1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00005744734
821,"10'-hydroxy-11'-methoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0?,ą˛]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one",[M+H]+,0.753,298.144,,,,,CN(CC1)C(CC(C=C2)(C=CC2=O)c2c3OC)c2c1cc3O,"InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(21)17(22-2)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005725445
863,"(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol",[M+Na]+,0.722,485.163,,,,,N/A,"InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00004698057
888,Norcoclaurine,[M+H]+,0.861,272.12807599999996,,,3.3,C16H17NO3,C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,,,simple_compound_db_annotation,,
889,Procyanidin B3 40eV,[M+H]+,0.791,579.15,,,,,C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-AVFWISQGSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079699
895,MLS000863612,[M+H]+,0.933,611.161,,,,,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2",LKZDFKLGDGSGEO-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012439040
905,"Massbank:EQ305904 Imidacloprid-guanidine|Desnitro-imidacloprid|1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-2-amine",[M+H]+,0.969,211.074,,,,,Clc1ncc(cc1)CN2\C(=N/CC2)N,"1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)",N/A,spectral_library_annotation,,CCMSLIB00005735749
910,L-tryptophan,[M+H]+,0.899,205.097,,,,,N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O,"""InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1""",QIVBCDIJIAJPQS-VIFPVBQESA-N,spectral_library_annotation,,CCMSLIB00006581653
1002,Magnoflorine,[M]+,0.747,342.17,,,,,C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C,"1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", ,spectral_library_annotation,,CCMSLIB00010127350
1017,Massbank:PR311013 Feruloyl putrescine (isomer of 1173),[M+H]+,0.790,265.155,,,,,O=C(C=CC=1C=CC(O)=C(OC)C=1)NCCCCN,"1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)",N/A,spectral_library_annotation,,CCMSLIB00005748443
1026,Massbank:PR301415 Dehydrosalsolidine,[M+H]+,0.905,206.118,,,,,COC1=C(OC)C=C2C(C)=NCCC2=C1,"1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00005744734
1047,Chlorogenic acid,[M+H]+,0.944,355.102,,,,,C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1", ,spectral_library_annotation,,CCMSLIB00004684185
1051,Chlorogenic Acid CollisionEnergy:102040,[M+Na]+,0.766,377.084,,,,,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,"""InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010112520
1076,Eleutheroside B,[M+Na]+,0.830,395.13,,,,,OCC=CC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00006405505
1078,syringin,[M+NH4]+,0.848,390.176,,,,,N/A,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004696689
1094,Anomaloflavone,[M+H]+,0.807,609.184,,,,,OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C(O)=C4C(OC(C5=CC=C(OC)C=C5)=CC4=O)=C1,"InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)14-6-12(31)18-15(40-14)7-13(32)19(22(18)35)26-25(38)27(21(34)17(9-30)41-26)43-28-24(37)23(36)20(33)16(8-29)42-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1", ,spectral_library_annotation,,CCMSLIB00005788115
1098,Licoagroside B,[M+H]+,0.838,433.134,,,,,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,"InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1",WCVUIHQUPRXYKT-RGCIIANRSA-N,spectral_library_annotation,,CCMSLIB00012450964
1104,"NCGC00380423-01!2-(hydroxymethyl)-5-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",[M+H]+,0.731,411.129,,,,,CC(=O)Cc1c2c(=O)cc(CO)oc2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"InChI=1S/C19H22O10/c1-8(22)2-9-3-10(5-13-15(9)12(23)4-11(6-20)27-13)28-19-18(26)17(25)16(24)14(7-21)29-19/h3-5,14,16-21,24-26H,2,6-7H2,1H3/t14-,16-,17+,18-,19-/m1/s1",QIMCRYYCUHMHMQ-IQZDNPOKSA-N,spectral_library_annotation,,CCMSLIB00012433920
1117,Chlorogenic_acid,[M+H]+,0.938,355.101,,,,,O(C(C=CC1=CC(O)=C(O)C=C1)=O)[C@@H]2C[C@@](C(O)=O)(O)C[C@@H](O)[C@H]2O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00013639456
1194,2''-O-beta-L-galactopyranosylorientin,[M+H]+,0.867,611.16,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425797
1195,N-methylnorcoclaurine,[M+H]+,0.858,286.14367599999997,,,3.88,C17H19NO3,OC1=C(O)C=C2C(CC3=CC=C(O)C=C3)N(C)CCC2=C1,,,simple_compound_db_annotation,,
1205,Magnocurarine,[M+H]+,0.823,315.18,,,,,OC1=CC=C(C=C1)CC2C3=CC(O)=C(OC)C=C3CC[N+]2(C)C,"InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1",N/A,spectral_library_annotation,,CCMSLIB00006439751
1215,Schaftoside,[M+H]+,0.790,565.1551820000001,,,1.2650577,C26H28O14,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",MMDUKUSNQNWVET-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_04P_A3_id_positive:479""]",
1219,CHEBI:143762,[M+H]+,0.849,267.159,,,,,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,"InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3",BQDXDGDOYPUUOD-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012448837
1223,Procyanidin B3 40eV,[M+H]+,0.861,579.15,,,,,C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-AVFWISQGSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079699
1230,Higenamine_CE30,[M+H]+,0.879,272.128,,,,,OC1=CC=C(CC2NCCC3=CC(O)=C(O)C=C23)C=C1,"""InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2""",N/A,spectral_library_annotation,,CCMSLIB00013936923
1244,Licoagroside B,[M+H]+,0.705,433.134,,,,,Cc1c(O[C@@H]2O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)cco1,"InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1",WCVUIHQUPRXYKT-RGCIIANRSA-N,spectral_library_annotation,,CCMSLIB00012450964
1260,Artemisinin CollisionEnergy:205060,[M+H]+,0.774,283.154,,,,,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,"""InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3""",N/A,spectral_library_annotation,,CCMSLIB00010123176
1266,2''-O-beta-L-galactopyranosylorientin,[M+H]+,0.802,611.16,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425797
1267,Orientin,[M+H]+,0.944,449.107,,,,,C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1",PLAPMLGJVGLZOV-VPRICQMDSA-N,spectral_library_annotation,,CCMSLIB00010012036
1269,Vicenin 2,[M+H]+,0.878,595.165746,,,1.1193995,C27H30O15,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,"InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2",FIAAVMJLAGNUKW-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_08P_A2_id_positive:297""]",
1282,Magnoflorine,[M]+,0.887,342.17,,,,,C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C,"1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", ,spectral_library_annotation,,CCMSLIB00010127350
1315,Vicenin II,[M+Na]+,0.889,617.15,,,,,O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5,"InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425064
1319,Vicenin 2,[M+H]+,0.878,595.165746,,,1.1193995,C27H30O15,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,"InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2",FIAAVMJLAGNUKW-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_08P_A2_id_positive:297""]",
1328,"4,16-dimethoxy-10-azatetracyclo[7.7.1.0²,�.0¹³,¹�]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-5,15-diol",[M+H]+,0.849,314.139,,,,,COc1cc(-c(c(C(C2)NCC3)c3cc3O)c3OC)c2cc1O,"InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005725053
1329,"(Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid",[M+NH4]+,0.726,374.145,,,,,N/A,"InChI=1S/C16H20O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3-/t11-,13-,14+,15-,16-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004698828
1330,"2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[M+NH4]+,0.751,556.239,,,,,N/A,"InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)29)21(30)15-11-36-25(14(15)9-27)13-4-6-17(19(8-13)35-2)37-26-24(33)23(32)22(31)20(10-28)38-26/h3-8,14-15,20-33H,9-11H2,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00004715484
1343,"1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol",[M+H]+,0.860,286.144,,,,,COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O,"InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005724962
1343,Coclaurine,[M+H]+,0.810,286.14367599999997,,,4.12,C17H19NO3,COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O,,,simple_compound_db_annotation,,
1350,NCGC00384888-01,[M+NH4]+,0.857,446.238,,,,,C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12,"InChI=1S/C21H32O9/c1-9(14-10(2)7-12-15(17(14)24)11(3)20(27)29-12)5-4-6-28-21-19(26)18(25)16(23)13(8-22)30-21/h9,12-13,15-19,21-26H,3-8H2,1-2H3/t9?,12?,13-,15?,16-,17?,18+,19-,21-/m1/s1",HYMAKZYMIDUXML-BTUKQMCYSA-N,spectral_library_annotation,,CCMSLIB00012448648
1351,CHEBI:143762,[M+H]+,0.887,267.159,,,,,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,"InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3",BQDXDGDOYPUUOD-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012448837
1356,2''-O-beta-L-galactopyranosylorientin,[M+H]+,0.742,611.16,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425797
1368,Sinapic acid 20eV,[M+H]+,0.886,225.076,,,,,COC1=CC(=CC(=C1O)OC)C=CC(=O)O,PCMORTLOPMLEFB-ONEGZZNKSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079728
1372,SINAPIC ACID CollisionEnergy:205060,[M-H2O+H]+,0.743,207.065,,,,,COc1cc(C=CC(=O)O)cc(OC)c1O,"""InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""",N/A,spectral_library_annotation,,CCMSLIB00010124668
1393,N-Methylcoclaurine,[M+H]+,0.802,300.159376,,,4.19,C18H21NO3,CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC,,,simple_compound_db_annotation,,
1412,Spectral Match to Saponarin from NIST14,[M+H]+,0.923,595.166,,,,,C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,"InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00003139096
1419,Catechin,[M+H]+,0.924,291.086,,,,,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,N/A,N/A,spectral_library_annotation,,CCMSLIB00011905970
1451,3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 0),[M+H]+,0.884,339.107,,,,,C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1","InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 [M+H]+",spectral_library_annotation,,CCMSLIB00013576108
1466,Procyanidin B3 40eV,[M+H]+,0.741,579.15,,,,,C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-AVFWISQGSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079699
1467,Procyanidin C1 40eV,[M+H]+,0.756,867.213,,,,,C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O,MOJZMWJRUKIQGL-XILRTYJMSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079701
1468,Magnoflorine,[M]+,0.811,342.17,,,,,C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C,"1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", ,spectral_library_annotation,,CCMSLIB00010127350
1472,Sinapic acid 20eV,[M+H]+,0.775,225.076,,,,,COC1=CC(=CC(=C1O)OC)C=CC(=O)O,PCMORTLOPMLEFB-ONEGZZNKSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079728
1480,"3,5,5-Trimethyl-4beta-hydroxy-4-[3-(beta-D-glucopyranosyloxy)-1-butenyl]-2-cyclohexene-1-one",[M+H]+,0.767,387.201344,,,0.8493288,C19H30O8,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11?,13-,14-,15+,16-,17-,19-/m1/s1",SWYRVCGNMNAFEK-CLCVOTHJSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:246"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:247"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:248"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:249"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:250"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:251"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:252"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:253"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:254"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:255"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:256"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:257"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:258"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:259"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:260"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:261"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:262"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:263"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:264"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:265"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:266"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:267"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:268"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:269"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:270"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:271"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:272"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:273"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:274"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:275"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:276"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:277"",""mzspec:MSV000094528:20230404_pluskal_nih_12P_C7_id_positive:278""]",
1485,Isoshaftoside,[M+Na]+,0.909,587.138,,,,,O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006420232
1486,"5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one",[M+H]+,0.827,565.155,,,,,N/A,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00004709142
1505,2''-O-beta-L-galactopyranosylorientin,[M+Na]+,0.896,633.14,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425798
1506,2''-O-beta-L-galactopyranosylorientin,[M+H]+,0.829,611.16,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425797
1512,Taxifolin,[M+H]+,0.852,305.066,,,,,O=C1C=2C(O[C@@H]([C@H]1O)C3=CC(O)=C(O)C=C3)=CC(O)=CC2O,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00013639423
1541,"NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",[M+H]+,0.964,627.156,,,,,O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2",UTECWQIXBMWRRR-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012435576
1542,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one",[M+H]+,0.940,303.05,,,,,O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H",N/A,spectral_library_annotation,,CCMSLIB00006416171
1547,Spectral Match to Saponarin from NIST14,[M+H]+,0.944,595.17,,,,,C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,"InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00003137645
1549,Hyperoside,[M+H]+,0.970,465.103,,,,,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1",OVSQVDMCBVZWGM-DTGCRPNFSA-N,spectral_library_annotation,,CCMSLIB00012436456
1552,Vitexin,[M+H]+,0.880,433.11,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2",N/A,spectral_library_annotation,,CCMSLIB00006427587
1578,icariside B5,[M+H]+,0.804,389.217,,,,,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1",CZYPGTRKJFYXLT-SUHXYMONSA-N,spectral_library_annotation,,CCMSLIB00012451232
1579,Magnoflorine,[M]+,0.883,342.17,,,,,C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C,"1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", ,spectral_library_annotation,,CCMSLIB00010127350
1581,"2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one",[M+H]+,0.913,757.219,,,,,N/A,"InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00004706303
1597,2''-O-beta-L-galactopyranosylorientin,[M+H]+,0.844,611.16,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425797
1598,2''-O-beta-L-galactopyranosylorientin,[M+Na]+,0.733,633.14,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5,"InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006425798
1610,N-Methylcorydine,[M+H]+,0.705,356.186,,,,,C[N+](CC1)(C)C2CC3=C(C(OC)=C(OC)C=C3)C4=C(O)C(OC)=CC1=C42,"InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)20(23)19-17(13)14(22)10-12-6-7-15(24-3)21(26-5)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1",NSFLIOJSGZVAPX-UHFFFAOYSA-O,spectral_library_annotation,,CCMSLIB00013579925
1615,Isoshaftoside,[M+Na]+,0.933,587.138,,,,,O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006420232
1616,Massbank:FIO00721 Isoschaftoside,[M+H]+,0.844,565.155,,,,,Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O,"1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005778294
1628,"NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",[M+H]+,0.856,627.156,,,,,O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2",UTECWQIXBMWRRR-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012435576
1630,2''-O-beta-D-Xylopyranosylorientin,[M+H]+,0.903,581.1500960000001,,,0.90308446,C26H28O15,O=c1cc(-c2cc(O)c(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,"InChI=1S/C26H28O15/c27-6-16-20(35)21(36)25(41-26-22(37)19(34)14(33)7-38-26)24(40-16)18-12(31)4-11(30)17-13(32)5-15(39-23(17)18)8-1-2-9(28)10(29)3-8/h1-5,14,16,19-22,24-31,33-37H,6-7H2/t14-,16-,19+,20-,21+,22-,24+,25-,26+/m1/s1",RQLWDYSEFWBFBP-HFSMFUKASA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_05P_E10_id_positive:247""]",
1655,Quercetin,[M+H]+,0.904,303.049,,,,,O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",N/A,spectral_library_annotation,,CCMSLIB00013639128
1659,Vaccarin,[M+H]+,0.712,727.2080050000001,,,1.1752943,C32H38O19,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2c1c(O)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c(O)c2,"InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1",GYIKGLVKALOGDP-HLEFUGOVSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D2_K5_id:406""]",
1701,CHEBI:143762,[M+H]+,0.739,267.159,,,,,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,"InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3",BQDXDGDOYPUUOD-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012448837
1716,2''-O-beta-D-Xylopyranosylorientin,[M+H]+,0.915,581.1500960000001,,,0.90308446,C26H28O15,O=c1cc(-c2cc(O)c(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,"InChI=1S/C26H28O15/c27-6-16-20(35)21(36)25(41-26-22(37)19(34)14(33)7-38-26)24(40-16)18-12(31)4-11(30)17-13(32)5-15(39-23(17)18)8-1-2-9(28)10(29)3-8/h1-5,14,16,19-22,24-31,33-37H,6-7H2/t14-,16-,19+,20-,21+,22-,24+,25-,26+/m1/s1",RQLWDYSEFWBFBP-HFSMFUKASA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_05P_E10_id_positive:247""]",
1730,Isoshaftoside,[M+H]+,0.855,565.156,,,,,O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",N/A,spectral_library_annotation,,CCMSLIB00006420231
1731,Reticuline,[M+H]+,0.857,330.17,,,,,CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC,"InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1", ,spectral_library_annotation,,CCMSLIB00012060262
1758,"NCGC00385380-01!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",[M+H]+,0.974,627.155576,,,0.66912603,C27H30O17,O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2",UTECWQIXBMWRRR-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:234""]",
1776,Orientin,[M+H]+,0.945,449.107,,,,,C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1",PLAPMLGJVGLZOV-VPRICQMDSA-N,spectral_library_annotation,,CCMSLIB00010012036
1786,MEGxp0_001324,[M+H]+,0.945,597.1450110000001,,,0.6324728,C26H28O16,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C26H28O16/c27-6-15-17(33)19(35)22(42-25-23(36)26(37,7-28)8-38-25)24(40-15)41-21-18(34)16-13(32)4-10(29)5-14(16)39-20(21)9-1-2-11(30)12(31)3-9/h1-5,15,17,19,22-25,27-33,35-37H,6-8H2/t15?,17?,19?,22?,23-,24?,25+,26+/m0/s1",QJWRRPPVKXMSJD-VXJOFSGDSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_01P_E4_id_positive:320""]",
1787,quercetin CollisionEnergy:102040,[M+H]+,0.874,303.05,,,,,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"""InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H""",N/A,spectral_library_annotation,,CCMSLIB00010107129
1814,Corymboside,[M+H]+,0.718,565.155,,,,,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",OVMFOVNOXASTPA-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012437313
1816,CHEBI:143762,[M+H]+,0.853,267.159,,,,,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,"InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3",BQDXDGDOYPUUOD-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012448837
1824,Saponarin CollisionEnergy:102040,[M+Na]+,0.745,617.148,,,,,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,"""InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010113815
1832,Vicenin 2,[M+H]+,0.948,595.165746,,,0.63234144,C27H30O15,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,"InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2",FIAAVMJLAGNUKW-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_04P_E9_id_positive:181"",""mzspec:MSV000094528:20230404_pluskal_nih_04P_E9_id_positive:694""]",
1833,MEGxp0_001390,[M+NH4]+,0.737,600.265,,,,,COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2CO)cc(OC)c1O,"InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14?,15?,19-,20?,23-,25+,26-,28-/m1/s1",PACBNJFGEWTGCE-OVYNBQGTSA-N,spectral_library_annotation,,CCMSLIB00012437239
1835,Magnoflorine,[M]+,0.796,342.17,,,,,C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C,"1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1", ,spectral_library_annotation,,CCMSLIB00010127350
1838,"Luteolin 3',4'-di-O-beta-D-glucopyranoside",[M+H]+,0.939,611.161,,,,,O=c1cc(-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-13-2-1-9(14-6-12(32)19-11(31)4-10(30)5-16(19)39-14)3-15(13)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1",XKAYFELZCPZDEK-IPOZFMEPSA-N,spectral_library_annotation,,CCMSLIB00012434763
1844,"(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol",[M+Na]+,0.856,497.163,,,,,N/A,"InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004693512
1856,INDOLELACTIC ACID,[M+H]+,0.907,206.081,,,,,C1=CC2=C(C=C1)NC=C2CC(C(=O)O)O,"""InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)""",N/A,spectral_library_annotation,,CCMSLIB00006684092
1865,SCHEMBL12907661,[M+H]+,0.879,535.144617,,,1.1251987,C25H26O13,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,"InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2",LDVNKZYMYPZDAI-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:173"",""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:598""]",
1868,"Massbank: kaempferol|3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one",[M+H]+,0.894,287.055,,,,,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c21,"1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",N/A,spectral_library_annotation,,CCMSLIB00005755255
1869,Sophoraflavonoloside,[M+Na]+,0.941,633.14,,,,,O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5,"InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2",N/A,spectral_library_annotation,,CCMSLIB00006405639
1888,Boldine CollisionEnergy:102040,[M+H]+,0.719,328.154,,,,,COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,"""InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010106633
1902,3-p-coumaroylquinic acid (known structural isomers: 2; isobaric peaks in run: 0),[M+H]+,0.862,339.107,,,,,C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1","InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 [M+H]+",spectral_library_annotation,,CCMSLIB00013576108
1925,CHEBI:182930,[M+H]+,0.961,565.155,,,,,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,"InChI=1S/C26H28O14/c27-6-15-20(34)25(40-26-21(35)19(33)14(31)8-38-26)22(36)24(39-15)17-13(30)5-12(29)16-18(32)11(7-37-23(16)17)9-1-3-10(28)4-2-9/h1-5,7,14-15,19-22,24-31,33-36H,6,8H2",RUULGHDZDIUGRT-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012438047
1930,MEGxp0_001324,[M+H]+,0.940,597.1450110000001,,,0.6324728,C26H28O16,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C26H28O16/c27-6-15-17(33)19(35)22(42-25-23(36)26(37,7-28)8-38-25)24(40-15)41-21-18(34)16-13(32)4-10(29)5-14(16)39-20(21)9-1-2-11(30)12(31)3-9/h1-5,15,17,19,22-25,27-33,35-37H,6-8H2/t15?,17?,19?,22?,23-,24?,25+,26+/m0/s1",QJWRRPPVKXMSJD-VXJOFSGDSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_01P_E4_id_positive:320""]",
1931,quercetin CollisionEnergy:102040,[M+H]+,0.859,303.05,,,,,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"""InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H""",N/A,spectral_library_annotation,,CCMSLIB00010107126
1932,Hyperoside,[M+H]+,0.968,465.103,,,,,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"""InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1""",OVSQVDMCBVZWGM-DTGCRPNFSA-N,spectral_library_annotation,,CCMSLIB00010137204
1958,"5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",[M+H]+,0.879,727.2080050000001,,,0.64272624,C32H38O19,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,"InChI=1S/C32H38O19/c1-10-19(37)22(40)24(42)30(45-10)46-13-6-14(36)18-15(7-13)47-27(11-2-4-12(35)5-3-11)29(21(18)39)51-32-26(44)28(17(9-34)49-32)50-31-25(43)23(41)20(38)16(8-33)48-31/h2-7,10,16-17,19-20,22-26,28,30-38,40-44H,8-9H2,1H3/t10-,16+,17-,19-,20+,22+,23-,24+,25+,26+,28-,30-,31-,32-/m0/s1",LKVIDBLGZHMPCV-HLAATANNSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_03P_A10_id_positive:273""]",
1961,kaempferol 3-neohesperidoside,[M+H]+,0.849,595.165746,,,1.7968397,C27H30O15,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1",OHOBPOYHROOXEI-JWMUNMLDSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D2_M18_id:408""]",
1966,MEGxp0_001390,[M+NH4]+,0.825,600.265,,,,,COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2CO)cc(OC)c1O,"InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14?,15?,19-,20?,23-,25+,26-,28-/m1/s1",PACBNJFGEWTGCE-OVYNBQGTSA-N,spectral_library_annotation,,CCMSLIB00012437239
1969,Spectral Match to Dihydrokaempferol from NIST14,[M+H]+,0.866,289.071,,,,,C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00003136126
1972,CHEBI:182930,[M+H]+,0.945,565.155,,,,,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,"InChI=1S/C26H28O14/c27-6-15-20(34)25(40-26-21(35)19(33)14(31)8-38-26)22(36)24(39-15)17-13(30)5-12(29)16-18(32)11(7-37-23(16)17)9-1-3-10(28)4-2-9/h1-5,7,14-15,19-22,24-31,33-36H,6,8H2",RUULGHDZDIUGRT-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012438047
1973,Spectral Match to Vitexin-2''-O-rhamnoside from NIST14,[M+H]+,0.953,579.17,,,,,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O,"InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00003137256
1979,SCHEMBL12907661,[M+H]+,0.882,535.144617,,,1.1251987,C25H26O13,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,"InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2",LDVNKZYMYPZDAI-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:173"",""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:598""]",
1984,2''-Rhamnosylvitexin,[M+Na]+,0.751,601.15,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5,"InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3",N/A,spectral_library_annotation,,CCMSLIB00006426453
1992,RUTIN,[M+H]+,0.968,611.160661,,,1.0068464,C27H30O16,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",IKGXIBQEEMLURG-NVPNHPEKSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D2_P20_id:547""]",
2001,"2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one",[M+H]+,0.887,303.05,,,,,O=C1C(=O)C(OC=2C=C(O)C=C(O)C12)C3=CC=C(O)C(O)=C3,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,15-19H",N/A,spectral_library_annotation,,CCMSLIB00006416265
2003,CCG-208508 CollisionEnergy:102040,[M+H]+,0.984,465.103,,,,,O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"""InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010113148
2005,Rutin (known structural isomers: 0; isobaric peaks in run: 1),[M+Na]+,0.888,633.142,,,,,C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1","InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 [M+Na]+",spectral_library_annotation,,CCMSLIB00013576358
2025,"[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate",[M+NH4]+,0.814,364.197,,,,,N/A,"InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14-,16+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004697973
2032,"[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate",[M+Na]+,0.779,369.152,,,,,N/A,"InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14-,16+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004697967
2042,SCHEMBL15173027,[M+NH4]+,0.902,444.223,,,,,C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1",FTIDKIAZUNXNCJ-WBYQCALVSA-N,spectral_library_annotation,,CCMSLIB00012451240
2045,Burrodin,[M+H]+,0.747,265.143,,,,,C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@@H](O)CC2=O,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906176
2078,"(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[M+NH4]+,0.888,540.243935,,,0.6038051,C26H34O11,COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1",AHYOMNWKYGMYMB-CIEFDVMPSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_03P_C4_id_positive:555""]",
2111,Procyanidin B3 40eV,[M+H]+,0.766,579.15,,,,,C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-AVFWISQGSA-N,N/A,spectral_library_annotation,,CCMSLIB00012079699
2125,Vitexin,[M+H]+,0.966,433.11,,,,,O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2",N/A,spectral_library_annotation,,CCMSLIB00006427587
2134,"""10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060""",[M-H2O+H]+,0.709,247.133,,,,,C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,"""InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3""",N/A,spectral_library_annotation,,CCMSLIB00010124764
2181,"NCGC00385770-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one",[M+H]+,0.864,581.15,,,,,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,"InChI=1S/C26H28O15/c27-11-2-1-9(3-12(11)28)16-6-14(30)19-13(29)4-10(5-17(19)40-16)39-26-24(36)22(34)21(33)18(41-26)8-38-25-23(35)20(32)15(31)7-37-25/h1-6,15,18,20-29,31-36H,7-8H2/t15?,18-,20?,21-,22+,23?,24-,25?,26-/m1/s1",QOYOSTICCWYNER-YCAXZUJKSA-N,spectral_library_annotation,,CCMSLIB00012439902
2185,1-acetylindoline-5-carboxylic acid,[M+H]+,0.719,206.081169,,,0.6533428,C11H11NO3,CC(=O)N1CCc2c1ccc(C(=O)O)c2,"InChI=1S/C11H11NO3/c1-7(13)12-5-4-8-6-9(11(14)15)2-3-10(8)12/h2-3,6H,4-5H2,1H3,(H,14,15)",KRXHHESVJTVORG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20240405_pluskal_enammol_5002_D9_id_MSn_positive:293""]",
2215,"(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[M+NH4]+,0.736,540.243935,,,0.6038051,C26H34O11,COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1",AHYOMNWKYGMYMB-CIEFDVMPSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_03P_C4_id_positive:555""]",
2218,Hyperoside,[M+H]+,0.978,465.103,,,,,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1",OVSQVDMCBVZWGM-DTGCRPNFSA-N,spectral_library_annotation,,CCMSLIB00012436456
2220,quercetin CollisionEnergy:102040,[M+H]+,0.902,303.05,,,,,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"""InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H""",N/A,spectral_library_annotation,,CCMSLIB00010107126
2221,SCHEMBL12907661,[M+H]+,0.898,535.144617,,,1.1251987,C25H26O13,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,"InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2",LDVNKZYMYPZDAI-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:173"",""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:598""]",
2222,"[(2E,6E)-1-Oxo-8-hydroxy-2,6-dimethylocta-2,6-dien-1-yl]beta-D-glucopyranoside",[M+NH4]+,0.706,364.197,,,,,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14-,16+/m1/s1",QZIOPOIUZGGXKI-KOYXEPTDSA-N,spectral_library_annotation,,CCMSLIB00012449932
2234,SCHEMBL15173027,[M+NH4]+,0.811,444.223,,,,,C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1",FTIDKIAZUNXNCJ-WBYQCALVSA-N,spectral_library_annotation,,CCMSLIB00012451240
2235,N-methylcoclaurine,[M+H]+,0.727,300.16,,,,,OC1=C(OC)C=C2C([C@@](CC3=CC=C(O)C=C3)([H])N(C)CC2)=C1, , ,spectral_library_annotation,,CCMSLIB00005436046
2245,"1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol",[M+H]+,0.893,286.144,,,,,COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O,"InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005724962
2245,Coclaurine-iso,[M+H]+,0.813,286.14367599999997,,,5.1,C17H19NO3,COC1=C(C=C2CCNC(C2=C1)CC3=CC=C(C=C3)O)O,,,simple_compound_db_annotation,,
2266,"(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol",[M+Na]+,0.720,355.173,,,,,N/A,"InChI=1S/C16H28O7/c1-9(2)16(5-3-10(7-17)4-6-16)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,9,11-15,17-21H,4-8H2,1-2H3/t11-,12-,13+,14-,15+,16?/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004715013
2269,Swertisin,[M+Na]+,0.958,469.11,,,,,O=C1C=C(OC=2C=C(OC)C(=C(O)C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4,"InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3",N/A,spectral_library_annotation,,CCMSLIB00006425396
2270,SWERTISIN,[M+H]+,0.835,447.129,,,,,COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O,"""InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3""",N/A,spectral_library_annotation,,CCMSLIB00011428131
2276,"(2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",[M+NH4]+,0.783,540.243935,,,0.6038051,C26H34O11,COc1c(O)ccc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14?,16?,21-,22?,23-,24+,25-,26-/m1/s1",AHYOMNWKYGMYMB-CIEFDVMPSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_03P_C4_id_positive:555""]",
2284,KUROMANIN,[M]+,0.988,449.108,,,,,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",RKWHWFONKJEUEF-GQUPQBGVSA-O,spectral_library_annotation,,CCMSLIB00012317979
2306,MEGxp0_000300,[M+NH4]+,0.716,600.2650639999999,,,0.66463846,C28H38O13,COc1cc(C2c3c(OC)c(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,"InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14?,15?,19-,20?,23-,25+,26-,28-/m1/s1",PQQRNPDHSJDAGV-OVYNBQGTSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_08P_A6_id_positive:321""]",
2308,Joshclaurine-1,[M+H]+,0.748,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
2309,ST057153 CollisionEnergy:205060,[M+H]+,0.704,263.128,,,,,CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12,"""InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010120483
2311,"NCGC00385770-01!2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one",[M+H]+,0.976,581.15,,,,,O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,"InChI=1S/C26H28O15/c27-11-2-1-9(3-12(11)28)16-6-14(30)19-13(29)4-10(5-17(19)40-16)39-26-24(36)22(34)21(33)18(41-26)8-38-25-23(35)20(32)15(31)7-37-25/h1-6,15,18,20-29,31-36H,7-8H2/t15?,18-,20?,21-,22+,23?,24-,25?,26-/m1/s1",QOYOSTICCWYNER-YCAXZUJKSA-N,spectral_library_annotation,,CCMSLIB00012439902
2315,"Massbank:NA002931 (+)-Isocorydin|Isocorydine|(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol",[M+H]+,0.958,342.17,,,,,CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC,"1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005769958
2320,"(2S,3S,8S,15S)-2,8-bis(3,4-dihydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol",[M+H]+,0.850,577.133,,,,,OC1=CC([C@@H]([C@@H](O)C2)OC(C2=C(O)C=C3O4)=C3C([C@@H]5O)C6=C(C=C(O)C=C6O)O[C@]54C7=CC(O)=C(O)C=C7)=CC=C1O,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26?,27-,29-,30-/m0/s1",NSEWTSAADLNHNH-SLYUPKKQSA-N,spectral_library_annotation,,CCMSLIB00013579941
2383,20633-84-5,[M+H]+,0.944,595.166,,,,,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)cc5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,"InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",MGYBYJXAXUBTQF-FOBVWLSUSA-N,spectral_library_annotation,,CCMSLIB00012435887
2386,N-Methylcorydine,[M+H]+,0.954,356.186,,,,,C[N+](CC1)(C)C2CC3=C(C(OC)=C(OC)C=C3)C4=C(O)C(OC)=CC1=C42,"InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)20(23)19-17(13)14(22)10-12-6-7-15(24-3)21(26-5)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1",NSFLIOJSGZVAPX-UHFFFAOYSA-O,spectral_library_annotation,,CCMSLIB00013579925
2397,"3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one",[M+H]+,0.921,611.161,,,,,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3cc(O)c(O)cc3)oc2c1,"InChI=1S/C27H30O16/c1-38-10-5-13(31)17-15(6-10)40-23(9-2-3-11(29)12(30)4-9)24(20(17)35)42-27-25(21(36)19(34)16(7-28)41-27)43-26-22(37)18(33)14(32)8-39-26/h2-6,14,16,18-19,21-22,25-34,36-37H,7-8H2,1H3/t14-,16-,18+,19-,21+,22-,25-,26+,27+/m1/s1",UKZBYNNIKTZZLT-QJQOJWJKSA-N,spectral_library_annotation,,CCMSLIB00012433762
2445,Anomalovicenin,[M+H]+,0.911,579.173,,,,,OC1=C([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)=C3C(OC(C4=CC=C(OC)C=C4)=CC3=O)=C1[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O5,"InChI=1S/C27H30O14/c1-38-10-4-2-9(3-5-10)13-6-11(29)15-20(33)16(26-23(36)18(31)12(30)8-39-26)21(34)17(25(15)40-13)27-24(37)22(35)19(32)14(7-28)41-27/h2-6,12,14,18-19,22-24,26-28,30-37H,7-8H2,1H3/t12-,14+,18+,19+,22-,23-,24+,26+,27-/m1/s1", ,spectral_library_annotation,,CCMSLIB00005788116
2532,ABSCISIC ACID CollisionEnergy:205060,[M-H2O+H]+,0.741,247.133,,,,,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,"""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-""",N/A,spectral_library_annotation,,CCMSLIB00010119600
2547,"5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one",[M+H]+,0.896,565.1551820000001,,,0.61282736,C26H28O14,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,"InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3",DQBVFTJNUYZVQL-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_06P_E3_id_positive:354""]",
2576,KUROMANIN,[M]+,0.964,449.107838,,,1.1579127,C21H21O11+,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",RKWHWFONKJEUEF-GQUPQBGVSA-O,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D2_D11_id:369""]",
2595,Joshclaurine-1,[M+H]+,0.785,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
2643,Anomalovicenin,[M+H]+,0.783,579.173,,,,,OC1=C([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)=C3C(OC(C4=CC=C(OC)C=C4)=CC3=O)=C1[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O5,"InChI=1S/C27H30O14/c1-38-10-4-2-9(3-5-10)13-6-11(29)15-20(33)16(26-23(36)18(31)12(30)8-39-26)21(34)17(25(15)40-13)27-24(37)22(35)19(32)14(7-28)41-27/h2-6,12,14,18-19,22-24,26-28,30-37H,7-8H2,1H3/t12-,14+,18+,19+,22-,23-,24+,26+,27-/m1/s1", ,spectral_library_annotation,,CCMSLIB00005788116
2661,"ReSpect:PT104190 isorhamnetin-3-O-glucoside|Isor-3-Glc|Isorhamnetin-3-beta-D-galactopyranoside|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o",[M+H]+,0.932,479.119,,,,,COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O,"1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00000221170
2677,Episyringaresinol 4'-O-beta-D-glncopyranoside,[M+Na]+,0.868,603.21,,,,,OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4,"InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3",N/A,spectral_library_annotation,,CCMSLIB00006445169
2708,Damsin,[M+H]+,0.729,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
2713,"3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one",[M+H]+,0.785,373.222,,,,,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11?,13?,14-,15-,16+,17-,18-/m1/s1",NYLNHNDMNOPWAZ-ZEGIJQCCSA-N,spectral_library_annotation,,CCMSLIB00012449982
2732,578-74-5,[M+H]+,0.972,433.113,,,,,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",KMOUJOKENFFTPU-QNDFHXLGSA-N,spectral_library_annotation,,CCMSLIB00012436347
2737,"Massbank:LU006003 Imidacloprid|N-[1-[(6-Chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide|N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide",[M+H]+,0.951,256.06,,,,,[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1,"1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",N/A,spectral_library_annotation,,CCMSLIB00005766461
2754,Margaritene,[M+H]+,0.895,593.1864820000001,,,1.7855814,C28H32O14,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,"InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3",AOXGLIJSZLOQNZ-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_04P_E5_id_positive:210""]",
2788,Anomaloflavone,[M+H]+,0.896,609.184,,,,,OC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C(O)=C4C(OC(C5=CC=C(OC)C=C5)=CC4=O)=C1,"InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)14-6-12(31)18-15(40-14)7-13(32)19(22(18)35)26-25(38)27(21(34)17(9-30)41-26)43-28-24(37)23(36)20(33)16(8-29)42-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24-,25+,26+,27+,28+/m1/s1", ,spectral_library_annotation,,CCMSLIB00005788115
2792,Spinosin,[M+Na]+,0.908,631.16,,,,,O=C1C=C(OC=2C=C(OC)C(=C(O)C12)C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5,"InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3",N/A,spectral_library_annotation,,CCMSLIB00006427566
2817,Episyringaresinol 4'-O-beta-D-glncopyranoside,[M+Na]+,0.770,603.21,,,,,OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4,"InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3",N/A,spectral_library_annotation,,CCMSLIB00006445169
2838,Anomalovicenin,[M+H]+,0.814,579.173,,,,,OC1=C([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)=C3C(OC(C4=CC=C(OC)C=C4)=CC3=O)=C1[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@H](CO)O5,"InChI=1S/C27H30O14/c1-38-10-4-2-9(3-5-10)13-6-11(29)15-20(33)16(26-23(36)18(31)12(30)8-39-26)21(34)17(25(15)40-13)27-24(37)22(35)19(32)14(7-28)41-27/h2-6,12,14,18-19,22-24,26-28,30-37H,7-8H2,1H3/t12-,14+,18+,19+,22-,23-,24+,26+,27-/m1/s1", ,spectral_library_annotation,,CCMSLIB00005788116
2857,N-methylasimilobine,[M+H]+,0.847,282.149,,,,,[H][C@@]12C3=C(C(C=CC=C4)=C4C2)C(OC)=C(O)C=C3CCN1C, , ,spectral_library_annotation,,CCMSLIB00005436058
2884,ST057153 CollisionEnergy:205060,[M+H]+,0.707,263.128,,,,,CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12,"""InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010120483
2903,luteolin-7-glucoside,[M+H]+,0.803,449.108,,,,,N/A,"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00004719230
2911,"3,5,5-Trimethyl-4-[3-(beta-D-glucopyranosyloxy)butyl]-2-cyclohexene-1-one",[M+H]+,0.757,373.222,,,,,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11?,13?,14-,15-,16+,17-,18-/m1/s1",NYLNHNDMNOPWAZ-ZEGIJQCCSA-N,spectral_library_annotation,,CCMSLIB00012449982
2994,N-trans-Feruloyloctopamine,[M+H]+,0.737,330.134,,,,,COc1c(O)ccc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)c1,"InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+",VJSCHQMOTSXAKB-YCRREMRBSA-N,spectral_library_annotation,,CCMSLIB00012341155
3011,Joshclaurine-1,[M+H]+,0.810,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
3025,3'-MethoxyPuerarin,[M+H]+,0.958,447.13,,,,,O=C1C(=COC=2C1=CC=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(OC)C4,"InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3",N/A,spectral_library_annotation,,CCMSLIB00006427589
3031,Massbank:EA298605 Acetamiprid|(1E)-N-[(6-Chloro-3-pyridinyl)methyl]-N'-cyano-N-methylethanimidamide,[M+H]+,0.848,223.074,,,,,Clc1ncc(cc1)CN(\C(=N\C#N)C)C,"1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00000213004
3041,"NCGC00384974-01!4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol [IIN-based on: CCMSLIB00000847411]",[M+H]+,0.818,405.191,,,,,COC1=CC(=CC(OC)=C1O)C2OC(C(C)C2C)C3=CC(OC)=C(O)C(OC)=C3,"InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3",N/A,spectral_library_annotation,,CCMSLIB00005722112
3045,Fragransin B2,[M-H2O+H]+,0.864,387.18021899999997,,,0.8127821,C22H28O7,COc1c(O)c(OC)cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)c1,"InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3",CAUANPLJFMVCHO-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_04P_E6_id_positive:425""]",
3100,Damsin,[M+H]+,0.749,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
3113,Fragransin B2,[M-H2O+H]+,0.863,387.18021899999997,,,0.8127821,C22H28O7,COc1c(O)c(OC)cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)c1,"InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3",CAUANPLJFMVCHO-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_04P_E6_id_positive:425""]",
3121,"2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol",[M-2H2O+H]+,0.734,327.159,,,,,COc(cc(CC(CO)C(Cc(cc1)cc(OC)c1O)CO)cc1)c1O,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00005724788
3145,Damsin,[M+H]+,0.867,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
3202,2-(4-Methoxy-benzoylamino)-3-phenyl-propionic acid,[M+H]+,0.738,300.123034,,,0.66961527,C17H17NO4,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,"InChI=1S/C17H17NO4/c1-22-14-9-7-13(8-10-14)16(19)18-15(17(20)21)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21)",BHFKERBWGWXNFK-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20231124_pluskal_iocb_peptide_Peptide01_E15_id_MSn_positive:336""]",
3231,ST057153 CollisionEnergy:205060,[M+H]+,0.738,263.128,,,,,CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12,"""InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010120483
3240,NCGC00169550-02!(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide [IIN-based: Match],[M+H]+,0.912,314.139,,,,,COC1=C(O)C=CC(\\C=C\\C(=O)NCCC2=CC=C(O)C=C2)=C1,"InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+",N/A,spectral_library_annotation,,CCMSLIB00005722482
3271,36417-86-4,[M+H]+,0.803,284.128,,,,,O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1,"InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+",RXGUTQNKCXHALN-BJMVGYQFSA-N,spectral_library_annotation,,CCMSLIB00012278839
3317,"""4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060""",[M-H2O+H]+,0.845,369.17,,,,,COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,"""InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010121499
3326,"""4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060""",[M+H]+,0.756,387.18,,,,,COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,"""InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010121500
3350,N-nornuciferine,[M+H]+,0.904,282.15,,,,,O(C=1C=C2C3=C(C1OC)C4=CC=CC=C4CC3NCC2)C,"InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00006435556
3375,3-Carboxy-4-methyl-5-propyl-2-furanpropionate (known structural isomers: 0; isobaric peaks in run: 0),[M+H]+,0.840,241.107,,,,,CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C,"InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)","InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16) [M+H]+",spectral_library_annotation,,CCMSLIB00013576104
3429,N-trans-Feruloyltyramine,[M+H]+,0.928,314.139,,,,,COc1c(O)ccc(/C=C/C(=O)NCCc2ccc(O)cc2)c1,"InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+",NPNNKDMSXVRADT-WEVVVXLNSA-N,spectral_library_annotation,,CCMSLIB00012434334
3446,methyl 3-phenyl-2-(phenylformamido)propanoate,[M+H]+,0.832,284.128,,,,,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,"InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)",BRQQPHKRRCUYLA-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012442679
3462,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.738,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
3465,Vitexin 2''-O-p-coumarate,[M+H]+,0.909,579.15,,,,,O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C3C(=O)C=C(OC32)C=4C=CC(O)=CC4)CO)C=CC5=CC=C(O)C=C5,"InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2",N/A,spectral_library_annotation,,CCMSLIB00006422414
3467,SINAPIC ACID CollisionEnergy:205060,[M-H2O+H]+,0.719,207.065,,,,,COc1cc(C=CC(=O)O)cc(OC)c1O,"""InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""",N/A,spectral_library_annotation,,CCMSLIB00010124668
3471,215923-54-9,[M+H]+,0.836,248.128,,,,,O=C(c1cc2c(cc1)OCCO2)N1CCCCC1,"InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2",LJUNPHMOGNFFOS-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012283750
3503,Damsin,[M+H]+,0.808,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
3608,"NCGC00180052-02_C21H36O10_beta-D-Glucopyranoside, (1R)-1-ethenyl-1,5-dimethyl-4-hexen-1-yl 6-O-alpha-L-arabinopyranosyl-",[M+Na]+,0.841,471.22,,,,,CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C,"InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00000854002
3619,ABSCISIC ACID CollisionEnergy:205060,[M-H2O+H]+,0.879,247.133,,,,,CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,"""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-""",N/A,spectral_library_annotation,,CCMSLIB00010119597
3620,abscisic acid CollisionEnergy:205060,[M-2H2O+H]+,0.869,229.122,,,,,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,"""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010102268
3783,C38H40N2O10,[M+H]+,0.868,685.276,,,,,COc1cc([C@@H]2c3c(OC)c(O)c(OC)cc3C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,"InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)/t31-,33-/m1/s1",IFNFMIMLJKQPGW-ZQWAWDFXSA-N,spectral_library_annotation,,CCMSLIB00012438307
3800,Damsin,[M+H]+,0.766,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
3969,SINAPIC ACID CollisionEnergy:205060,[M-H2O+H]+,0.780,207.065,,,,,COc1cc(C=CC(=O)O)cc(OC)c1O,"""InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+""",N/A,spectral_library_annotation,,CCMSLIB00010124668
4016,NCGC00385548-01,[M+Na]+,0.803,357.167,,,,,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012449727
4035,tranilast,[M+H]+,0.876,328.118,,,,,COc1c(OC)cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,"InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+",NZHGWWWHIYHZNX-CSKARUKUSA-N,spectral_library_annotation,,CCMSLIB00013039283
4044,naringenin CollisionEnergy:205060,[M+H]+,0.961,273.076,,,,,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,"""InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""",N/A,spectral_library_annotation,,CCMSLIB00010116560
4062,Pyrrolidin-PL-prec262,[M+Na]+,0.831,284.125718,,,7.53,C15H19NO3,COC1=C(OC)C=C(/C=C/C(N2CCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4065,Pyrrolidin-PL-prec262,[M+H]+,0.935,262.143776,,,7.53,C15H19NO3,COC1=C(OC)C=C(/C=C/C(N2CCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4068,Pyrrolidin-PL-prec262,[2M+Na]+,0.849,545.2622180000001,,,7.53,C15H19NO3,COC1=C(OC)C=C(/C=C/C(N2CCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4071,Pyrrolidin-PL-prec262,[2M+H]+,0.863,523.2802760000001,,,7.53,C15H19NO3,COC1=C(OC)C=C(/C=C/C(N2CCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4129,epiyangambin,[M+H]+,0.701,447.201,,,,,N/A,"InChI=1S/C24H30O8/c12517713(818(262)23(17)295)2115113222(16(15)123121)14919(273)24(306)20(1014)284/h710,1516,2122H,1112H2,16H3",N/A,spectral_library_annotation,,CCMSLIB00004719556
4146,(+)-Nootkatone - 40.0 eV,[M+H]+,0.731,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119195
4154,naringenin CollisionEnergy:102040,[M+H]+,0.886,273.076,,,,,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,"""InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2""",N/A,spectral_library_annotation,,CCMSLIB00010105222
4168,"""10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060""",[M-H2O+H]+,0.740,247.133,,,,,C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,"""InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3""",N/A,spectral_library_annotation,,CCMSLIB00010124764
4190,Massbank:FIO00740 Tricin,[M+H]+,0.932,331.081,,,,,COc(c1)c(O)c(OC)cc1C(=C2)Oc(c3)c(c(O)cc(O)3)C(=O)2,"1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00005777808
4239,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.794,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
4247,Scutellarein 4'-methyl ether,[M+H]+,0.944,301.07066399999997,,,1.7814436,C16H12O6,COc1ccc(-c2cc(=O)c3c(cc(O)c(O)c3O)o2)cc1,"InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3",XVMMEYCPXZYLAI-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_05P_G3_id_positive:214""]",
4309,Candidate Tyramine-C9:4 (delta mass:132.0571),[M+H]+,0.726,270.148,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00012716649
4317,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.777,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
4342,Pyrrolidin-PL,[M+Na]+,0.820,314.136218,,,7.87, C16H21NO4,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2,,,simple_compound_db_annotation,,
4347,Pyrrolidin-PL,[2M+Na]+,0.836,605.283218,,,7.87, C16H21NO4,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2,,,simple_compound_db_annotation,,
4349,"""10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060""",[M-H2O+H]+,0.720,247.133,,,,,C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,"""InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3""",N/A,spectral_library_annotation,,CCMSLIB00010124764
4350,Pyrrolidin-PL,[M+H]+,0.836,292.154276,,,7.87, C16H21NO4,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2,,,simple_compound_db_annotation,,
4352,Pyrrolidin-PL,[2M+H]+,0.818,583.301276,,,7.87, C16H21NO4,COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2,,,simple_compound_db_annotation,,
4368,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.740,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
4369,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.700,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
4423,methyl 3-phenyl-2-(phenylformamido)propanoate,[M+H]+,0.824,284.128,,,,,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,"InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)",BRQQPHKRRCUYLA-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012442679
4429,Damsin,[M+H]+,0.806,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
4453,PL-iso1,[M+K]+,0.898,356.08945800000004,,,8.02,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
4459,PL-iso1,[2M+Na]+,0.892,657.2418180000001,,,8.02,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
4464,Piperlongumine CollisionEnergy:205060,[M+H]+,0.961,318.134,,,,,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,"""InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""",N/A,spectral_library_annotation,,CCMSLIB00010117596
4464,PL-iso1,[M+H]+,0.827,318.133576,,,8.02,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
4469,PL-iso1,[M+Na]+,0.871,340.115518,,,8.02,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
4486,Piperlotine A,[M+H]+,0.952,232.133,,,,,COc1ccc(/C=C/C(=O)N2CCCC2)cc1,"InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+",JYEDISZKFNNREA-RMKNXTFCSA-N,spectral_library_annotation,,CCMSLIB00012449652
4493,Tectorigenin,[M+H]+,0.949,301.07,,,,,O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3,"InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3",N/A,spectral_library_annotation,,CCMSLIB00006425481
4516,Velutinam,[M+H]+,0.859,296.091,,,,,O=C1NC2=CC3=C(C=CC=C3O)C4=C2C1=CC(OC)=C4OC,"InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20)",KUZNZVMKXPBYIB-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00013579928
4533,AKOS033938073,[M+H]+,0.893,290.139,,,,,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,"InChI=1S/C16H19NO4/c18-15(17-8-2-1-6-14(17)16(19)20)12-5-3-4-11-7-9-21-10-13(11)12/h3-5,14H,1-2,6-10H2,(H,19,20)",UGBKYQFVAWXWRQ-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012761337
4576,methyl 3-phenyl-2-(phenylformamido)propanoate,[M+H]+,0.846,284.128,,,,,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,"InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)",BRQQPHKRRCUYLA-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012442679
4613,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.830,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
4621,Damsin,[M+H]+,0.843,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
4674,Piperolactam A,[M+H]+,0.950,266.081,,,,,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,"InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)",KBGNBPGXVKPRQI-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012450002
4708,1-Cinnamoylpyrrolidine,[2M+H]+,0.592,403.237276,,,8.29,C13H15NO,O=C(N1CCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
4722,1-Cinnamoylpyrrolidine,[M+Na]+,0.757,224.104218,,,8.29,C13H15NO,O=C(N1CCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
4725,1-Cinnamoylpyrrolidine,[M+H]+,0.799,202.122276,,,8.29,C13H15NO,O=C(N1CCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
4760,Piperlotine A,[M+H]+,0.964,232.133205,,,1.1776062,C14H17NO2,COc1ccc(/C=C/C(=O)N2CCCC2)cc1,"InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+",JYEDISZKFNNREA-RMKNXTFCSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_E10_id_positive:228"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_E10_id_positive:664""]",
4765,"""10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060""",[M-H2O+H]+,0.773,247.133,,,,,C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,"""InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3""",N/A,spectral_library_annotation,,CCMSLIB00010124764
4810,Piperolactam A,[M+H]+,0.967,266.081169,,,1.0196741,C16H11NO3,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,"InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)",KBGNBPGXVKPRQI-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_E9_id_positive:280"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_E9_id_positive:683""]",
4854,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.763,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
4868,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.798,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
4876,Demethoxypiperlongumine,[2M+Na]+,0.824,597.2206180000001,,,8.5,C16H17NO4,COC1=C(OC)C=C(/C=C/C(N2CCC=CC2=O)=O)C=C1,,,simple_compound_db_annotation,,
4884,Demethoxypiperlongumine,[M+K]+,0.808,326.078858,,,8.5,C16H17NO4,COC1=C(OC)C=C(/C=C/C(N2CCC=CC2=O)=O)C=C1,,,simple_compound_db_annotation,,
4886,Demethoxypiperlongumine,[M+H]+,0.797,288.122976,,,8.5,C16H17NO4,COC1=C(OC)C=C(/C=C/C(N2CCC=CC2=O)=O)C=C1,,,simple_compound_db_annotation,,
4887,Demethoxypiperlongumine,[M+Na]+,0.807,310.104918,,,8.5,C16H17NO4,COC1=C(OC)C=C(/C=C/C(N2CCC=CC2=O)=O)C=C1,,,simple_compound_db_annotation,,
4960,"""10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060""",[M-H2O+H]+,0.820,247.133,,,,,C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,"""InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3""",N/A,spectral_library_annotation,,CCMSLIB00010124764
4988,PL-prec276,[2M+Na]+,0.532,573.2934180000001,,,8.58,C16H21NO3,COC1=C(OC)C=C(/C=C/C(N2CCCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4995,Rolipram,[2M+H]+,0.872,551.314,,,,,COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3,N/A,N/A,spectral_library_annotation,,CCMSLIB00000004959
4995,PL-prec276,[2M+H]+,0.807,551.3114760000001,,,8.58,C16H21NO3,COC1=C(OC)C=C(/C=C/C(N2CCCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4997,PL-prec276,[M+H]+,0.859,276.159376,,,8.58,C16H21NO3,COC1=C(OC)C=C(/C=C/C(N2CCCCC2)=O)C=C1,,,simple_compound_db_annotation,,
4998,PL-prec276,[M+Na]+,0.827,298.141318,,,8.58,C16H21NO3,COC1=C(OC)C=C(/C=C/C(N2CCCCC2)=O)C=C1,,,simple_compound_db_annotation,,
5044,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.732,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
5087,Aposcopolamine_CE30,[M+H]+,0.701,286.144,,,,,CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)C(=C)C1=CC=CC=C1,N/A,N/A,spectral_library_annotation,,CCMSLIB00013936860
5103,Joshclaurine-2,[M+K]+,0.625,383.185158,,,,C21H30NO3+,C[N+](C)(C)CCC1=CC(OC)=C(OC)C=C1CCC2=CC=C(O)C=C2,,,simple_compound_db_annotation,,
5202,"""3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040""",[M+H]+,0.848,315.086,,,,,COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC,"""InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3""",N/A,spectral_library_annotation,,CCMSLIB00010105203
5228,Piperolactam D,[M+H]+,0.914,296.092,,,,,COc1c(OC)c(O)c2c3c1C(=O)Nc3cc1ccccc12,"InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20)",PHKYZFGDNGACRM-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012437377
5234,NCGC00385548-01,[M+Na]+,0.801,357.167,,,,,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012449727
5300,PL,[M+K]+,0.857,356.08945800000004,,,8.84,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5303,PL,[M+Na]+,0.811,340.115518,,,8.84,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5305,PL,[2M+Na]+,0.823,657.2418180000001,,,8.84,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5326,Piperlongumine CollisionEnergy:205060,[M+H]+,0.952,318.134,,,,,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,"""InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""",N/A,spectral_library_annotation,,CCMSLIB00010117596
5326,PL,[M+H]+,0.792,318.133576,,,8.84,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5415,PL-prec306,[M+Na]+,0.835,328.15191799999997,,,8.9,C17H23NO4,COC1=CC(/C=C/C(N2CCCCC2)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5416,PL-prec306,[M+H]+,0.837,306.16997599999996,,,8.9,C17H23NO4,COC1=CC(/C=C/C(N2CCCCC2)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5417,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.714,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
5508,Joshclaurine-2,[M+K]+,0.694,383.185158,,,,C21H30NO3+,C[N+](C)(C)CCC1=CC(OC)=C(OC)C=C1CCC2=CC=C(O)C=C2,,,simple_compound_db_annotation,,
5590,Piperolactam D,[M+H]+,0.776,296.092,,,,,COc1c(OC)c(O)c2c3c1C(=O)Nc3cc1ccccc12,"InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20)",PHKYZFGDNGACRM-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012437377
5618,DehydroPL,[2M+Na]+,0.907,661.273218,,,9.07,C17H21NO5,[O]C1=CC(/C=C/C(N2C(CCCC2)=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5619,DehydroPL,[M+H]+,0.862,320.149276,,,9.07,C17H21NO5,[O]C1=CC(/C=C/C(N2C(CCCC2)=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5620,DehydroPL,[M+Na]+,0.866,342.131218,,,9.07,C17H21NO5,[O]C1=CC(/C=C/C(N2C(CCCC2)=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5626,DehydroPL,[M+K]+,0.941,358.105158,,,9.07,C17H21NO5,[O]C1=CC(/C=C/C(N2C(CCCC2)=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
5636,AKOS025621146,[M+H]+,0.764,262.14376899999996,,,1.1730018,C15H19NO3,O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1,"InChI=1S/C15H19NO3/c17-14(9-6-11-2-1-3-11)16-10-12-4-7-13(8-5-12)15(18)19/h4-5,7-8,11H,1-3,6,9-10H2,(H,16,17)(H,18,19)",MUTILFPFHCZDCR-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20240502_pluskal_enamine_5007_D11_id_MSn_positive:378""]",
5644,9-hydroxycalabaxanthone,[M-H]-,0.743,409.165,,,,,C/C(C)=C\Cc1c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc(O)c1OC,N/A,N/A,spectral_library_annotation,,CCMSLIB00011429069
5650,Jaceosidin,[M+H]+,0.888,331.081,,,,,COc1c(O)ccc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)c1,"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3",GLAAQZFBFGEBPS-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012283261
5679,Piperyline,[2M+H]+,0.794,543.248876,,,9.12,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
5682,Piperyline,[M+Na]+,0.779,294.11001799999997,,,9.12,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
5683,Piperyline,[M+H]+,0.796,272.12807599999996,,,9.12,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
5686,Piperyline,[2M+Na]+,0.793,565.230818,,,9.12,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
5744,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.707,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
5758,Eupatorin,[M+H]+,0.706,345.1,,,,,O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC)=C(O)C3,"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00006444022
5854,NCGC00385548-01,[M+Na]+,0.884,357.167242,,,1.1477875,C19H26O5,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:327""]",
5921,"NCGC00384974-01!4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol [IIN-based on: CCMSLIB00000847411]",[M+H]+,0.787,405.191,,,,,COC1=CC(=CC(OC)=C1O)C2OC(C(C)C2C)C3=CC(OC)=C(O)C(OC)=C3,"InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3",N/A,spectral_library_annotation,,CCMSLIB00005722112
5964,PL-dimer_iso1,[M+H]+,0.864,635.2598760000001,,,9.34,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
5966,PL-dimer_iso1,[M+Na]+,0.905,657.2418180000001,,,9.34,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
5967,PL-dimer_iso1,[M+K]+,0.930,673.215758,,,9.34,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
6000,PL-prec276-dimer,[M+H]+,0.850,605.249276,,,9.36,C33H36N2O9,COC1=C(OC)C=C(C2C(C(N3CCC=CC3=O)=O)C(C4=CC(OC)=C(OC)C(OC)=C4)C2C(N5CCC=CC5=O)=O)C=C1,,,simple_compound_db_annotation,,
6002,PL-prec276-dimer,[M+Na]+,0.851,627.231218,,,9.36,C33H36N2O9,COC1=C(OC)C=C(C2C(C(N3CCC=CC3=O)=O)C(C4=CC(OC)=C(OC)C(OC)=C4)C2C(N5CCC=CC5=O)=O)C=C1,,,simple_compound_db_annotation,,
6004,Piperyline-iso1,[2M+H]+,0.678,543.248876,,,9.4,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6013,Piperyline-iso1,[2M+Na]+,0.711,565.230818,,,9.4,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6017,Piperyline-iso1,[M+H]+,0.745,272.12807599999996,,,9.4,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6019,Piperyline-iso1,[M+Na]+,0.702,294.11001799999997,,,9.4,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6040,Cinnamoylpiperidine,[M+H]+,0.899,216.138276,,,9.4,C14H17NO,O=C(N1CCCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
6041,Cinnamoylpiperidine,[2M+H]+,0.853,431.269276,,,9.4,C14H17NO,O=C(N1CCCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
6042,Cinnamoylpiperidine,[2M+Na]+,0.881,453.251218,,,9.4,C14H17NO,O=C(N1CCCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
6043,Cinnamoylpiperidine,[M+Na]+,0.886,238.120218,,,9.4,C14H17NO,O=C(N1CCCCC1)/C=C/C2=CC=CC=C2,,,simple_compound_db_annotation,,
6046,CHEBI:182811,[M-H2O+H]+,0.758,235.169,,,,,C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O,"InChI=1S/C15H24O3/c1-11(2)14(9-10-15(17)18)8-6-12(3)5-7-13(4)16/h6,8,11,14H,3,5,7,9-10H2,1-2,4H3,(H,17,18)/b8-6+",BPCRVQOBIAIVSF-SOFGYWHQSA-N,spectral_library_annotation,,CCMSLIB00012434391
6111,methyl 3-phenyl-2-(phenylformamido)propanoate,[M+H]+,0.811,284.128,,,,,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,"InChI=1S/C17H17NO3/c1-21-17(20)15(12-13-8-4-2-5-9-13)18-16(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,19)",BRQQPHKRRCUYLA-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012442679
6113,acacetin CollisionEnergy:205060,[M+H]+,0.933,285.076,,,,,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,"""InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3""",N/A,spectral_library_annotation,,CCMSLIB00010119043
6188,Canangalia H,[M+H]+,0.813,249.185,,,,,C(C/C(=C/C(OC)=O)/C)[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O,"InChI=1S/C16H28O4/c1-11(10-14(18)20-5)6-7-12-15(2,3)13(17)8-9-16(12,4)19/h10,12-13,17,19H,6-9H2,1-5H3/b11-10+/t12-,13-,16-/m1/s1", ,spectral_library_annotation,,CCMSLIB00012060267
6194,NCGC00385548-01,[M+Na]+,0.880,357.167242,,,1.1477875,C19H26O5,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:327""]",
6203,PL-prec304,[M+H]+,0.828,304.154276,,,9.56,C17H21NO4,COC1=CC(/C=C/C(N2CCC=CC2)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6204,PL-prec304,[M+Na]+,0.810,326.136218,,,9.56,C17H21NO4,COC1=CC(/C=C/C(N2CCC=CC2)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6209,PL-prec304,[2M+Na]+,0.857,629.283218,,,9.56,C17H21NO4,COC1=CC(/C=C/C(N2CCC=CC2)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6212,Isosakuranetin CollisionEnergy:102040,[M+H]+,0.900,287.091,,,,,COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1,"""InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010106308
6214,PL-prec304,[2M+H]+,0.825,607.301276,,,9.56,C17H21NO4,COC1=CC(/C=C/C(N2CCC=CC2)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6228,oxyberberine,[M+H]+,0.818,352.118,,,,, , , ,spectral_library_annotation,,CCMSLIB00000579234
6232,Piperyline-iso2,[M+Na]+,0.802,294.11001799999997,,,9.57,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6234,Piperyline-iso2,[M+H]+,0.846,272.12807599999996,,,9.57,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6237,Piperyline-iso2,[2M+H]+,0.799,543.248876,,,9.57,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6239,Piperyline-iso2,[2M+Na]+,0.792,565.230818,,,9.57,C16H17NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
6248,PL-iso2,[2M+Na]+,0.787,657.2418180000001,,,9.6,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6257,PL-iso2,[2M+H]+,0.836,635.2598760000001,,,9.6,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6259,Piperlongumine CollisionEnergy:205060,[M+H]+,0.959,318.134,,,,,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,"""InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""",N/A,spectral_library_annotation,,CCMSLIB00010117596
6259,PL-iso2,[M+H]+,0.781,318.133576,,,9.6,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6265,PL-iso2,[2M+K]+,0.843,673.215758,,,9.6,C17H19NO5,COC1=CC(/C=C/C(N2CCC=CC2=O)=O)=CC(OC)=C1OC,,,simple_compound_db_annotation,,
6332,Genkwanin CollisionEnergy:205060,[M+H]+,0.946,285.076,,,,,COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,"""InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3""",N/A,spectral_library_annotation,,CCMSLIB00010119371
6380,PubChem-71345969,[2M+Na]+,0.859,573.2934180000001,,,9.67,C16H21NO3,CC(CNC(C=CCCC1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6382,PubChem-71345969,[M+Na]+,0.802,298.141318,,,9.67,C16H21NO3,CC(CNC(C=CCCC1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6389,Rolipram,[2M+H]+,0.872,551.314,,,,,COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3,N/A,N/A,spectral_library_annotation,,CCMSLIB00000004959
6389,PubChem-71345969,[2M+H]+,0.883,551.3114760000001,,,9.67,C16H21NO3,CC(CNC(C=CCCC1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6404,"(4E)-N-Isobutyl-5-(1,3-benzodioxol-5-yl)-4-pentenamide",[M+H]+,0.857,276.159,,,,,CC(C)CNC(=O)CC/C=C/c1cc2c(cc1)OCO2,"InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3,5,7-9,12H,4,6,10-11H2,1-2H3,(H,17,18)/b5-3+",ZECKKAHILSTZLB-HWKANZROSA-N,spectral_library_annotation,,CCMSLIB00012432701
6404,PubChem-71345969,[M+H]+,0.918,276.159376,,,9.67,C16H21NO3,CC(CNC(C=CCCC1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6412,Piperlonguminine,[2M+Na]+,0.791,569.262018,,,9.66,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6413,Piperlonguminine,[M+Na]+,0.739,296.125618,,,9.66,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6418,Piperlonguminine,[M+H]+,0.749,274.14367599999997,,,9.66,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6422,Piperlonguminine,[2M+H]+,0.754,547.280076,,,9.66,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6430,(+)-Nootkatone - 40.0 eV,[M+H]+,0.850,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119194
6431,"Massbank:AC000104 5-hydroxyculmorin|(1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol",[M-H2O+H]+,0.798,237.184,,,,,C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O,"1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005727905
6435,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.757,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
6449,"5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one",[M+H]+,0.727,345.097,,,,,COc(cc1)ccc1C(Oc(c(C1=O)c2O)cc(O)c2OC)=C1OC,"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00005724704
6456,"""4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060""",[M-H2O+H]+,0.866,369.17,,,,,COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,"""InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010121499
6461,Damsin,[M+H]+,0.828,249.149,,,,,CC1CCC2C(C3(C1CCC3=O)C)OC(=O)C2=C,N/A,N/A,spectral_library_annotation,,CCMSLIB00011906199
6466,"1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide",[M+H]+,0.778,291.159,,,,,C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,"InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3",PQZAVXWUUFLUKB-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012446897
6467,abscisic aldehyde CollisionEnergy:205060,[M-2H2O+H]+,0.901,213.127,,,,,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C,"""InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010102300
6468,Parthenolide CollisionEnergy:205060,[M-H2O+H]+,0.906,231.138,,,,,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,"""InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010120238
6487,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.709,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
6519,Velutinam,[M+H]+,0.914,280.096,,,,,O=C1NC2=CC3=C(C=CC=C3O)C4=C2C1=CC(OC)=C4OC,"InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20)",KUZNZVMKXPBYIB-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00013579923
6525,Malabaricano,[M-H2O+H]+,0.770,327.15909,,,0.6085363,C20H24O5,COc1c(O)ccc(C2OC(c3cc(OC)c(O)cc3)C(C)C2C)c1,"InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3",GMXMKSFJQLFOSO-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_06P_A6_id_positive:228""]",
6569,epiyangambin,[M+H]+,0.734,447.201,,,,,N/A,"InChI=1S/C24H30O8/c12517713(818(262)23(17)295)2115113222(16(15)123121)14919(273)24(306)20(1014)284/h710,1516,2122H,1112H2,16H3",N/A,spectral_library_annotation,,CCMSLIB00004719556
6619,"5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one",[M+H]+,0.919,315.09,,,,,O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3,"InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00006388888
6627,Rosmanol,[M+Na]+,0.800,369.168,,,,,O=C1OC2C(O)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C,"InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3",N/A,spectral_library_annotation,,CCMSLIB00006418654
6628,Curcumenol,[M+H]+,0.759,235.169,,,,,N/A,"InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3",N/A,spectral_library_annotation,,CCMSLIB00004709698
6667,Piperlonguminine-iso1,[M+Na]+,0.671,296.125618,,,9.89,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6670,Piperlonguminine-iso1,[M+H]+,0.743,274.14367599999997,,,9.89,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6671,Piperlonguminine-iso1,[2M+H]+,0.682,547.280076,,,9.89,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
6740,Joshclaurine-1,[M+H]+,0.677,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
6743,PL-dimer_iso2,[M+Na]+,0.853,657.2418180000001,,,9.98,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
6749,PL-dimer_iso2,[M+H]+,0.836,635.2598760000001,,,9.98,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
6751,epiyangambin,[M+H]+,0.742,447.201,,,,,N/A,"InChI=1S/C24H30O8/c12517713(818(262)23(17)295)2115113222(16(15)123121)14919(273)24(306)20(1014)284/h710,1516,2122H,1112H2,16H3",N/A,spectral_library_annotation,,CCMSLIB00004719556
6820,Piperlongumine CollisionEnergy:205060,[M+H]+,0.948,318.134,,,,,COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,"""InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+""",N/A,spectral_library_annotation,,CCMSLIB00010117596
6835,"6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole",[M+H]+,0.704,401.159,,,,,N/A,"InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00004698741
6861,PL-dimer_iso2,[M+Na]+,0.450,657.2418180000001,,,9.98,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
6867,Piperanine,[M+H]+,0.888,288.15942,,,1.8051028,C17H21NO3,O=C(/C=C/CCc1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+",QHWOFMXDKFORMO-XVNBXDOJSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_02P_C2_id_positive:276""]",
6878,(+)-Nootkatone - 40.0 eV,[M+H]+,0.736,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119195
6897,"5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one",[M+H]+,0.912,315.09,,,,,O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3,"InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00006388795
6944,Piperine,[M+Na]+,0.744,308.125618,,,10.13,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
6950,Piperine,[2M+Na]+,0.773,593.262018,,,10.13,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
6956,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.970,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
6956,Piperine,[M+H]+,0.757,286.14367599999997,,,10.13,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
6962,Piperine,[2M+H]+,0.782,571.280076,,,10.13,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7028,NCGC00385548-01,[M+Na]+,0.745,357.167242,,,1.1477875,C19H26O5,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:326"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:327"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:328"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:329"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:330"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:331"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:332"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:333"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:334"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:335"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:336"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:337"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:338"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:339"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:340"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:341"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:342"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:343"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:344"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:345"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:346"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:347"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:348"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:349"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:350"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:351"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:352"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:353"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:354"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:355"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:356"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:357"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:358"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:359"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:360"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:361"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:362"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:363"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:364"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:365"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:366"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:367"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:368"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:369"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:370""]",
7053,Piperlonguminine-iso2,[M+H]+,0.872,274.14367599999997,,,10.18,C16H19NO3,CC(CNC(/C=C/C=C/C1=CC2=C(OCO2)C=C1)=O)C,,,simple_compound_db_annotation,,
7137,"Massbank:AC000104 5-hydroxyculmorin|(1S,3R,3aS,4R,6R,8aR,9R)-Decahydro-1,5,5,8a-tetramethyl-1,4-methanoazulene-3,6,9-triol",[M-H2O+H]+,0.748,237.184,,,,,C[C@@]12CC[C@H](C([C@H]3[C@@H]1[C@@H](C[C@@]2(C3O)C)O)(C)C)O,"1S/C15H26O3/c1-13(2)9(17)5-6-14(3)10-8(16)7-15(14,4)12(18)11(10)13/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10+,11+,12?,14-,15-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005727905
7149,Piperolactam C,[M+H]+,0.808,310.107,,,,,O=C1NC2=CC3=C(C=CC=C3)C4=C2C1=C(OC)C(OC)=C4OC,"InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)",GYYIMUXZCUHECT-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00013579924
7155,Eupatilin,[M+H]+,0.947,345.096879,,,1.1834137,C18H16O7,COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1,"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3",DRRWBCNQOKKKOL-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D1_I19_id:534""]",
7186,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.962,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
7186,Piperine-iso1,[M+H]+,0.632,286.14367599999997,,,10.26,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7195,Piperine-iso1,[M+Na]+,0.635,308.125618,,,10.26,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7207,"1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol",[2M+H]+,0.732,571.28,,,,,COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O,"InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005724964
7207,Piperine-iso1,[2M+H]+,0.632,571.280076,,,10.26,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7209,Piperine-iso1,[M+K]+,0.614,324.099558,,,10.26,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7212,Piperine-iso1,[2M+Na]+,0.627,593.262018,,,10.26,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7283,"Massbank:LU071504 Nootkatone|(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one",[M+H]+,0.777,219.174,,,,,C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C,"1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005762105
7308,(+)-Grandisin,[M+H]+,0.850,433.222079,,,0.9072172,C24H32O7,COc1c(OC)c(OC)cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)c1,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",ZPINJJOPURFFNV-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_01P_A11_id_positive:213""]",
7325,"MassbankEU:SM876801 N,N-Dimethyldodecylamine N-oxide|Lauramine oxide|N,N-dimethyldodecan-1-amine oxide",[M+H]+,0.769,230.248,,,,,CCCCCCCCCCCC[N+](C)(C)[O-],"1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00000842021
7339,"6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole",[M+H]+,0.714,401.159,,,,,N/A,"InChI=1S/C22H24O7/c1-23-16-5-4-12(6-17(16)24-2)20-14-9-27-21(15(14)10-26-20)13-7-18(25-3)22-19(8-13)28-11-29-22/h4-8,14-15,20-21H,9-11H2,1-3H3",N/A,spectral_library_annotation,,CCMSLIB00004698741
7369,Piperine-iso2,[M+K]+,0.692,324.099558,,,10.43,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7372,Piperine-iso2,[2M+Na]+,0.709,593.262018,,,10.43,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7373,PL-dimer,[M+H]+,0.812,635.2598760000001,,,10.42,C34H38N2O10,COC1=C(OC)C=C([C@@H]2[C@@H](C(N3CCC=CC3=O)=O)[C@H](C4=CC(OC)=C(OC)C(OC)=C4)[C@H]2C(N5CCC=CC5=O)=O)C=C1OC,,,simple_compound_db_annotation,,
7376,Piperine-iso2,[M+Na]+,0.696,308.125618,,,10.43,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7378,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.962,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
7378,Piperine-iso2,[M+H]+,0.669,286.14367599999997,,,10.43,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7380,"1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol",[2M+H]+,0.744,571.28,,,,,COc(cc(CCNC1Cc(cc2)ccc2O)c1c1)c1O,"InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00005724964
7380,Piperine-iso2,[2M+H]+,0.720,571.280076,,,10.43,C17H19NO3,O=C(/C=C/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
7394,"1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide",[M+H]+,0.770,291.159085,,,0.8578816,C17H22O4,C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,"InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3",PQZAVXWUUFLUKB-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_12P_G5_id_positive:160""]",
7462,abscisic acid CollisionEnergy:205060,[M-2H2O+H]+,0.714,229.122,,,,,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,"""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010102268
7470,Piperolactam C,[M+H]+,0.960,310.107,,,,,O=C1NC2=CC3=C(C=CC=C3)C4=C2C1=C(OC)C(OC)=C4OC,"InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20)",GYYIMUXZCUHECT-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00013579924
7475,alpha-Asarone,[M]+,0.931,208.109944,,,1.131929,C12H16O3,C/C=C/c1cc(OC)c(OC)cc1OC,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+",RKFAZBXYICVSKP-AATRIKPKSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:463"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:464"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:465"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:466"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:467"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:468"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:469"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:470"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:471"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:472"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:473"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:474"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:475"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:476"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:477"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:478"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:479"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:480"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:481"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:482"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:483"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:484"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:485"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:486"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:487"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:488"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:489""]",
7486,"NCGC00179793-02!3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane [IIN-based on: CCMSLIB00000846227]",[M+H]+,0.782,433.222,,,,,COC1=CC(=CC(OC)=C1OC)C2OC(C(C)C2C)C3=CC(OC)=C(OC)C(OC)=C3,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00005722428
7532,"1.beta.-Acetoxyeudesma-4(15),7(11)-dien-8.alpha.,12-olide",[M+H]+,0.780,291.159,,,,,C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,"InChI=1S/C17H22O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h13-15H,1,5-8H2,2-4H3",PQZAVXWUUFLUKB-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012446903
7550,Spectral Match to Curcumol from NIST14,[M-H2O+H]+,0.743,219.174,,,,,C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C,"InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00003137414
7641,NCGC00385548-01,[M+Na]+,0.799,357.167242,,,1.1477875,C19H26O5,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:327""]",
7650,Joshclaurine-2,[M+K]+,0.762,383.185158,,,,C21H30NO3+,C[N+](C)(C)CCC1=CC(OC)=C(OC)C=C1CCC2=CC=C(O)C=C2,,,simple_compound_db_annotation,,
7656,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.739,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
7722,PubChem-10638035,[M+H]+,0.560,302.174976,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7726,Massbank:NA002892 Daidzein|7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,[M+H]+,0.724,255.065,,,,,c1cc(ccc1c2coc3cc(ccc3c2=O)O)O,"1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",N/A,spectral_library_annotation,,CCMSLIB00005767366
7752,PubChem-10638035,[M+Na]+,0.688,324.156918,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7770,Spectral Match to Curcumol from NIST14,[M-H2O+H]+,0.767,219.174,,,,,C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C,"InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00003137414
7780,PubChem-10638035,[M+H]+,0.825,302.174976,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7796,PubChem-10638035,[M+K]+,0.849,340.13085800000005,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7797,PubChem-10638035,[2M+Na]+,0.847,625.3246180000001,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7800,PubChem-10638035,[2M+H]+,0.808,603.3426760000001,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7823,PubChem-10638035,[M+Na]+,0.661,324.156918,,,10.68,C18H23NO3,O=C(/C=C/CCCCC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
7866,abscisic aldehyde CollisionEnergy:205060,[M-2H2O+H]+,0.888,213.127,,,,,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C,"""InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010102300
7876,CCG-208458 CollisionEnergy:205060,[M-H2O+H]+,0.890,337.107,,,,,c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,"""InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19?,20?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010124181
7896,"2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran",[M-H2O+H]+,0.723,341.17474,,,0.63516456,C21H26O5,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,"InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3",YPQNDHHCUQGPFN-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_15P_C2_id_positive:224"",""mzspec:MSV000094528:20230404_pluskal_nih_15P_C2_id_positive:225"",""mzspec:MSV000094528:20230404_pluskal_nih_15P_C2_id_positive:226""]",
7917,CCG-208458 CollisionEnergy:205060,[M-H2O+H]+,0.891,337.107,,,,,c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,"""InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19?,20?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010124181
7941,NCGC00385548-01,[M+Na]+,0.766,357.167,,,,,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012449724
7986,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.729,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
7991,"2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran",[M-H2O+H]+,0.725,341.175,,,,,COc1c(O)ccc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)c1,"InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3",YPQNDHHCUQGPFN-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012450796
8021,"""3-Hydroxy-6,3',4'-trimethoxyflavone CollisionEnergy:102040""",[M+H]+,0.894,329.102,,,,,COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c1,"""InChI=1S/C18H16O6/c1-21-11-5-7-13-12(9-11)16(19)17(20)18(24-13)10-4-6-14(22-2)15(8-10)23-3/h4-9,20H,1-3H3""",N/A,spectral_library_annotation,,CCMSLIB00010105025
8037,"NCGC00380669-01!2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol [IIN-based on: CCMSLIB00000846705]",[M+Na]+,0.750,441.189,,,,,COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C2=CC(OC)=C(OC)C(OC)=C2,"InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3",N/A,spectral_library_annotation,,CCMSLIB00005723185
8062,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.757,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
8080,"""10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060""",[M-H2O+H]+,0.716,247.133,,,,,C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,"""InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3""",N/A,spectral_library_annotation,,CCMSLIB00010124764
8239,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.771,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
8256,Massbank: Myristamidopropyl betaine|carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium,[M]+,0.703,371.327,,,,,CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)=O,"1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26/h4-19H2,1-3H3,(H-,22,24,25,26)/p+1",N/A,spectral_library_annotation,,CCMSLIB00005726170
8312,NCGC00385548-01,[M+Na]+,0.800,357.167242,,,1.1477875,C19H26O5,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:326"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:327"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:328"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:329"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:330"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:331"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:332"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:333"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:334"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:335"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:336"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:337"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:338"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:339"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:340"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:341"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:342"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:343"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:344"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:345"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:346"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:347"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:348"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:349"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:350"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:351"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:352"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:353"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:354"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:355"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:356"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:357"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:358"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:359"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:360"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:361"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:362"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:363"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:364"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:365"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:366"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:367"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:368"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:369"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:370""]",
8330,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.955,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
8355,alpha-Asarone,[M]+,0.794,208.10939542000003,,,1.1939677,C12H16O3,C/C=C/c1cc(OC)c(OC)cc1OC,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+",RKFAZBXYICVSKP-AATRIKPKSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20240408_pluskal_fda_drugs_5005_O21_id_MSn_positive:517""]",
8397,abscisic acid CollisionEnergy:205060,[M-2H2O+H]+,0.707,229.122,,,,,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C,"""InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010102268
8418,"""3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:205060""",[M+H]+,0.711,313.107,,,,,COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC,"""InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3""",N/A,spectral_library_annotation,,CCMSLIB00010118561
8508,"Spectral Match to 3'-Hydroxy-5,6,7,4'-tetramethoxyflavone from NIST14",[M+H]+,0.947,359.112,,,,,COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O,"InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3",N/A,spectral_library_annotation,,CCMSLIB00003139685
8585,PubChem-73155234,[M+H]+,0.784,326.174976,,,11.26,C20H23NO3,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,,,simple_compound_db_annotation,,
8597,PubChem-73155234,[2M+H]+,0.843,651.3426760000001,,,11.26,C20H23NO3,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,,,simple_compound_db_annotation,,
8600,PubChem-73155234,[2M+Na]+,0.858,673.3246180000001,,,11.26,C20H23NO3,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,,,simple_compound_db_annotation,,
8602,PubChem-73155234,[M+Na]+,0.841,348.156918,,,11.26,C20H23NO3,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,,,simple_compound_db_annotation,,
8604,PubChem-73155234,[M+K]+,0.896,364.13085800000005,,,11.26,C20H23NO3,C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3,,,simple_compound_db_annotation,,
8649,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.755,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
8682,"3,5,3´-trihydroxy-7,4´-dimethoxy-6,8-C-dimethyl-flavone",[M+H]+,0.878,359.112,,,,, , , ,spectral_library_annotation,,CCMSLIB00000840568
8687,71606-07-0,[M+H]+,0.740,293.211121,,,0.59755886,C18H28O3,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,"InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1",PMTMAFAPLCGXGK-TTXFDSJOSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_15P_E11_id_positive:494""]",
8743,Trypacidin,[M+H]+,0.723,313.071,,,,, , , ,spectral_library_annotation,,CCMSLIB00010007509
8787,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.773,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
8794,Canangalia H,[M+H]+,0.741,249.185,,,,,C(C/C(=C/C(OC)=O)/C)[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O,"InChI=1S/C16H28O4/c1-11(10-14(18)20-5)6-7-12-15(2,3)13(17)8-9-16(12,4)19/h10,12-13,17,19H,6-9H2,1-5H3/b11-10+/t12-,13-,16-/m1/s1", ,spectral_library_annotation,,CCMSLIB00012060267
8838,NCGC00385548-01,[M+Na]+,0.701,357.167,,,,,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012449724
8907,(E)-Piperolein A,[M+H]+,0.732,316.191,,,,,O=C(CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+",MIWPBXQTBYPJEF-XBXARRHUSA-N,spectral_library_annotation,,CCMSLIB00012438947
8909,alpha-Asarone,[M]+,0.806,208.11,,,,,C/C=C/c1cc(OC)c(OC)cc1OC,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+",RKFAZBXYICVSKP-AATRIKPKSA-N,spectral_library_annotation,,CCMSLIB00012357110
9002,Fragransin B2,[M-H2O+H]+,0.754,387.18021899999997,,,0.8127821,C22H28O7,COc1c(O)c(OC)cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)c1,"InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3",CAUANPLJFMVCHO-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_04P_E6_id_positive:425""]",
9029,Isoalantolactone CollisionEnergy:205060,[M+H]+,0.839,233.154,,,,,C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12,"""InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11?,12-,13?,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010123392
9030,Isoalantolactone CollisionEnergy:205060,[M-H2O+H]+,0.872,215.143,,,,,C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12,"""InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11?,12-,13?,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010123393
9036,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.950,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
9041,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.861,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
9050,"7,4??????-Di-O-methylapigenin",[M+H]+,0.953,299.09,,,,,O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=CC3,"InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00006421283
9054,"NCGC00380669-01!2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol [IIN-based on: CCMSLIB00000846705]",[2M+Na]+,0.869,859.388,,,,,COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C2=CC(OC)=C(OC)C(OC)=C2,"InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3",N/A,spectral_library_annotation,,CCMSLIB00005723187
9063,Joshclaurine-1,[M+H]+,0.735,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9066,"NCGC00380669-01!2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol [IIN-based on: CCMSLIB00000846705]",[M+Na]+,0.846,441.189,,,,,COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C2=CC(OC)=C(OC)C(OC)=C2,"InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3",N/A,spectral_library_annotation,,CCMSLIB00005723185
9107,"2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane",[M-H2O+H]+,0.804,355.19,,,,,COc1c(OC)cc(C2OC(c3cc(OC)c(OC)cc3)C(C)C2C)cc1,"InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3",JLJAVUZBHSLLJL-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012436226
9114,Veraguensin,[M+H]+,0.755,373.201,,,,,COc1c(OC)cc([C@H]2O[C@@H](c3cc(OC)c(OC)cc3)[C@@H](C)[C@@H]2C)cc1,"InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1",JLJAVUZBHSLLJL-GKHNXXNSSA-N,spectral_library_annotation,,CCMSLIB00012335628
9132,NCGC00385548-01,[M+Na]+,0.794,357.167242,,,1.1477875,C19H26O5,CCC(C)C(=O)Oc1c(C2(COC(=O)C(C)C)CO2)ccc(C)c1,"InChI=1S/C19H26O5/c1-6-14(5)18(21)24-16-9-13(4)7-8-15(16)19(11-23-19)10-22-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3",CRVMDMUWJDBHRG-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:326"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:327"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:328"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:329"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:330"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:331"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:332"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:333"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:334"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:335"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:336"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:337"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:338"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:339"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:340"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:341"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:342"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:343"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:344"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:345"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:346"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:347"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:348"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:349"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:350"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:351"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:352"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:353"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:354"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:355"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:356"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:357"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:358"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:359"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:360"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:361"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:362"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:363"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:364"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:365"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:366"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:367"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:368"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:369"",""mzspec:MSV000094528:20230404_pluskal_nih_14P_C5_id_positive:370""]",
9178,Benzododecinium,[M]+,0.879,304.299877,,,1.9093579,C21H38N+,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,"InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1",CYDRXTMLKJDRQH-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_C24_id:246""]",
9180,"NCGC00179793-02!3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane [IIN-based: Match]",[M-H2O+H]+,0.866,415.211,,,,,COC1=CC(=CC(OC)=C1OC)C2OC(C(C)C2C)C3=CC(OC)=C(OC)C(OC)=C3,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00005721917
9182,"3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane",[M+H]+,0.887,433.222,,,,,N/A,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00004696077
9183,"3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane",[M+NH4]+,0.819,450.249,,,,,N/A,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00004696074
9219,Myristamine oxide,[M+H]+,0.871,258.279,,,,,CCCCCCCCCCCCCC[N+](C)(C)[O-],ONHFWHCMZAJCFB-UHFFFAOYSA-N,N/A,spectral_library_annotation,,CCMSLIB00012728820
9223,Joshclaurine-1,[M+H]+,0.716,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9235,Massbank:FIO00265 Velutin,[M+H]+,0.737,315.087,,,,,COc(c3)cc(O1)c(c(O)3)C(=O)C=C1c(c2)cc(OC)c(O)c2,"1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3",N/A,spectral_library_annotation,,CCMSLIB00000213963
9236,(+)-Nootkatone - 40.0 eV,[M+H]+,0.789,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119196
9259,Joshclaurine-1,[M+Na]+,0.838,352.188318,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9271,Myristamine oxide,[M+H]+,0.739,258.279,,,,,CCCCCCCCCCCCCC[N+](C)(C)[O-],ONHFWHCMZAJCFB-UHFFFAOYSA-N,N/A,spectral_library_annotation,,CCMSLIB00012728820
9300,"3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane",[M+NH4]+,0.857,450.249,,,,,N/A,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00004696074
9305,(+)-Grandisin,[M+H]+,0.879,433.222079,,,0.9072172,C24H32O7,COc1c(OC)c(OC)cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)c1,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",ZPINJJOPURFFNV-UHFFFAOYSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_01P_A11_id_positive:213""]",
9310,"NCGC00179793-02!3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane [IIN-based: Match]",[M-H2O+H]+,0.745,415.211,,,,,COC1=CC(=CC(OC)=C1OC)C2OC(C(C)C2C)C3=CC(OC)=C(OC)C(OC)=C3,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00005721917
9441,Joshclaurine-1,[M+H]+,0.680,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9445,Joshclaurine-1,[M+Na]+,0.766,352.188318,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9446,Joshclaurine-1,[2M+H]+,0.811,659.405476,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9447,Joshclaurine-1,[M+K]+,0.859,368.162258,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9448,Joshclaurine-1,[2M+Na]+,0.842,681.387418,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9480,abscisic aldehyde CollisionEnergy:205060,[M-2H2O+H]+,0.942,213.127,,,,,CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C,"""InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1""",N/A,spectral_library_annotation,,CCMSLIB00010102300
9494,Parthenolide CollisionEnergy:205060,[M-H2O+H]+,0.865,231.138,,,,,C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,"""InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010120238
9499,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.752,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
9528,(+)-Nootkatone - 40.0 eV,[M+H]+,0.745,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119195
9567,Joshclaurine-1,[2M+Na]+,0.914,681.387418,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9572,Joshclaurine-1,[2M+H]+,0.865,659.405476,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9573,Joshclaurine-1,[M+K]+,0.817,368.162258,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9575,Joshclaurine-1,[M+H]+,0.649,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9577,Joshclaurine-1,[M+Na]+,0.777,352.188318,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9579,PE(18:2/0:0); [M+H]+ C23H45N1O7P1,[M+H]+,0.820,478.293,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010099325
9601,piperine,[M+H]+,0.703,286.144,,,,,O=C(/C=C/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"""InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+""",MXXWOMGUGJBKIW-YPCIICBESA-N,spectral_library_annotation,,CCMSLIB00010130059
9666,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.723,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
9670,Joshclaurine-1,[M+K]+,0.819,368.162258,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9673,Joshclaurine-1,[2M+H]+,0.836,659.405476,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9674,Joshclaurine-1,[M+H]+,0.599,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9675,Joshclaurine-1,[M+Na]+,0.842,352.188318,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9686,Joshclaurine-1,[2M+Na]+,0.986,681.387418,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9706,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.836,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
9712,"Massbank:LU071503 Nootkatone|(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one",[M+H]+,0.805,219.174,,,,,C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C,"1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005766146
9737,Dehydropipernonaline,[2M+H]+,0.778,679.3740760000001,,,12.17,C21H25NO3,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
9738,Dehydropipernonaline,[M+H]+,0.693,340.190676,,,12.17,C21H25NO3,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
9741,Dehydropipernonaline,[2M+Na]+,0.811,701.3560180000001,,,12.17,C21H25NO3,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
9743,Dehydropipernonaline,[M+Na]+,0.767,362.172618,,,12.17,C21H25NO3,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
9747,"5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one",[M+H]+,0.895,329.102,,,,,O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(OC)C=C3)=C1OC,"InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3", ,spectral_library_annotation,,CCMSLIB00000424753
9753,Dehydropipernonaline,[M+K]+,0.821,378.146558,,,12.17,C21H25NO3,O=C(/C=C/C=C/CC/C=C/C1=CC2=C(OCO2)C=C1)N3CCCCC3,,,simple_compound_db_annotation,,
9772,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.719,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
9791,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.749,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
9792,NCGC00380879-01,[M+NH4]+,0.879,434.217,,,,,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,"InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21+/m1/s1",RKSBJQZDPAGEQW-NDTBOIMWSA-N,spectral_library_annotation,,CCMSLIB00012446596
9797,Joshclaurine-1,[2M+Na]+,0.877,681.387418,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9812,NCGC00380879-01,[M+H]+,0.733,417.191,,,,,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,"InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21+/m1/s1",RKSBJQZDPAGEQW-NDTBOIMWSA-N,spectral_library_annotation,,CCMSLIB00012446588
9815,NCGC00380879-01,[M-H2O+H]+,0.831,399.18,,,,,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,"InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21+/m1/s1",RKSBJQZDPAGEQW-NDTBOIMWSA-N,spectral_library_annotation,,CCMSLIB00012446576
9826,Spectral Match to Linoleoyl ethanolamide from NIST14,[M+H]+,0.707,324.29,,,,,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",N/A,spectral_library_annotation,,CCMSLIB00003135926
9836,"Massbank:LU071504 Nootkatone|(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one",[M+H]+,0.710,219.174,,,,,C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C,"1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005762105
9855,"Massbank:LU109603 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one",[M+H]+,0.827,286.144,,,,,O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1,"1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",N/A,spectral_library_annotation,,CCMSLIB00005761602
9857,PE(18:2/0:0); [M+H]+ C23H45N1O7P1,[M+H]+,0.719,478.293,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010065601
9878,Joshclaurine-1,[M+Na]+,0.763,352.188318,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9879,Joshclaurine-1,[M+H]+,0.724,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
9898,NCGC00380879-01,[M-H2O+H]+,0.826,399.18,,,,,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,"InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21+/m1/s1",RKSBJQZDPAGEQW-NDTBOIMWSA-N,spectral_library_annotation,,CCMSLIB00012446576
9899,NCGC00380879-01,[M+H]+,0.781,417.191,,,,,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,"InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21+/m1/s1",RKSBJQZDPAGEQW-NDTBOIMWSA-N,spectral_library_annotation,,CCMSLIB00012446588
9900,NCGC00380879-01,[M+NH4]+,0.831,434.217,,,,,COc1cc([C@H]2O[C@H](c3cc4c(OCO4)c(OC)c3)[C@H](C)[C@H]2C)cc(OC)c1OC,"InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21+/m1/s1",RKSBJQZDPAGEQW-NDTBOIMWSA-N,spectral_library_annotation,,CCMSLIB00012446596
9926,PIPERNONALINE,[M+H]+,0.737,342.20637,,,0.66912603,C21H27NO3,O=C(/C=C/CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+",PKLGRWSJBLGIBF-JMQWPVDRSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:145"",""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:146"",""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:147"",""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:535"",""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:536"",""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:537""]",
9927,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.781,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
9966,PIPERNONALINE,[M+H]+,0.763,342.20637,,,0.66912603,C21H27NO3,O=C(/C=C/CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+",PKLGRWSJBLGIBF-JMQWPVDRSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:146"",""mzspec:MSV000094528:20230404_pluskal_nih_02P_C12_id_positive:536""]",
9993,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.819,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
9998,Joshclaurine-1,[M+H]+,0.754,330.206376,,,,C20H27NO3,OC(C=C1)=CC=C1CCC2=CC(OC)=C(OC)C=C2CCN(C)C,,,simple_compound_db_annotation,,
10101,PIPERNONALINE,[M+H]+,0.886,342.206,,,,,O=C(/C=C/CCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+",PKLGRWSJBLGIBF-JMQWPVDRSA-N,spectral_library_annotation,,CCMSLIB00012435552
10126,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.825,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10145,Zerumbone CollisionEnergy:205060,[M+H]+,0.907,219.174,,,,,CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1,"""InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+""",N/A,spectral_library_annotation,,CCMSLIB00010125102
10161,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.860,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
10167,PubChem75597680,[M+Na]+,0.805,376.188218,,,12.6,C22H27NO3,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
10169,PubChem75597680,[2M+Na]+,0.872,729.3872180000001,,,12.6,C22H27NO3,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
10170,PubChem75597680,[2M+H]+,0.848,707.4052760000001,,,12.6,C22H27NO3,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
10171,PubChem75597680,[M+H]+,0.827,354.206276,,,12.6,C22H27NO3,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
10173,PubChem75597680,[M+K]+,0.790,392.16215800000003,,,12.6,C22H27NO3,O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N3CCCC3,,,simple_compound_db_annotation,,
10186,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.910,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10215,alpha-Asarone,[M]+,0.873,208.109944,,,1.131929,C12H16O3,C/C=C/c1cc(OC)c(OC)cc1OC,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+",RKFAZBXYICVSKP-AATRIKPKSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:463"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:464"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:465"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:466"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:467"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:468"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:469"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:470"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:471"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:472"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:473"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:474"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:475"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:476"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:477"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:478"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:479"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:480"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:481"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:482"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:483"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:484"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:485"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:486"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:487"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:488"",""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D3_H13_id:489""]",
10224,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.756,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10275,Piperolein B,[M+H]+,0.857,344.222,,,,,O=C(CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+",FAXXHNWVMKTOFF-UXBLZVDNSA-N,spectral_library_annotation,,CCMSLIB00012434562
10287,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.901,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10301,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.804,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10352,NEROLIDOL CollisionEnergy:205060,[M-H2O+H]+,0.828,205.195,,,,,C=CC(C)(O)CCC=C(C)CCC=C(C)C,"""InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""",N/A,spectral_library_annotation,,CCMSLIB00010124110
10364,Piperolein B,[M+H]+,0.833,344.222,,,,,O=C(CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+",FAXXHNWVMKTOFF-UXBLZVDNSA-N,spectral_library_annotation,,CCMSLIB00012434562
10366,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.835,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
10368,Spectral Match to Benzyltetradecyldimethylammonium from NIST14,[M]+,0.869,332.332,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00003135888
10387,(+)-Nootkatone - 40.0 eV,[M+H]+,0.860,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119194
10416,Joshclaurine-2,[2M+Na]+,0.103,711.433218,,,,C21H30NO3+,C[N+](C)(C)CCC1=CC(OC)=C(OC)C=C1CCC2=CC=C(O)C=C2,,,simple_compound_db_annotation,,
10431,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.788,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10435,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.856,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10444,Piperolein B,[M+H]+,0.864,344.222,,,,,O=C(CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+",FAXXHNWVMKTOFF-UXBLZVDNSA-N,spectral_library_annotation,,CCMSLIB00012434562
10456,PE(16:0/0:0); [M+H]+ C21H45N1O7P1,[M+H]+,0.701,454.293,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010089733
10499,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.878,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10505,PE(18:1/0:0); [M+H]+ C23H47N1O7P1,[M+H]+,0.877,480.309,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010097197
10558,(+)-Nootkatone - 40.0 eV,[M+H]+,0.845,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119194
10575,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.899,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10576,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.748,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10614,NCGC00380312-01_C24H35NO4_,[M+H]+,0.730,402.264,,,,,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,"InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)29-24(18,22)23(28)25-20/h6,8,12-14,17-20,22,26H,7,9-11H2,1-5H3,(H,25,28)",NDJDZINMNBVVHS-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012443255
10636,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.881,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10679,Candidate Amylamine-C10:0 (delta mass:154.1355),[M+H]+,0.901,242.248,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00012716548
10687,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.738,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10689,Spectral Match to Curcumol from NIST14,[M-H2O+H]+,0.806,219.174,,,,,C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C,"InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00003137414
10697,PE(18:1/0:0); [M+H]+ C23H47N1O7P1,[M+H]+,0.747,480.309,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010097197
10718,NEROLIDOL CollisionEnergy:205060,[M-H2O+H]+,0.793,205.195,,,,,C=CC(C)(O)CCC=C(C)CCC=C(C)C,"""InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+""",N/A,spectral_library_annotation,,CCMSLIB00010124110
10755,Spectral Match to Curcumol from NIST14,[M-H2O+H]+,0.828,219.174,,,,,C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C,"InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1",N/A,spectral_library_annotation,,CCMSLIB00003137414
10756,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.768,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10758,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.854,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
10787,"(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide",[M+H]+,0.827,252.232,,,,,N/A,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",N/A,spectral_library_annotation,,CCMSLIB00004697065
10848,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.883,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10863,"""(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060""",[M-H2O+H]+,0.780,201.164,,,,,C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,"""InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010118710
10893,(+)-Nootkatone - 40.0 eV,[M+H]+,0.734,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119194
10937,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.886,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
10969,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.702,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
10977,Piericidin-A1-CDM-BAW,[M+H]+,0.768,416.28,,,,, , , ,spectral_library_annotation,,CCMSLIB00000479777
11036,(+)-Nootkatone - 40.0 eV,[M+H]+,0.786,219.174,,,,,C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,N/A,N/A,spectral_library_annotation,,CCMSLIB00006119194
11049,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.848,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
11094,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.811,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
11112,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.909,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
11125,"Massbank:LU071504 Nootkatone|(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one",[M+H]+,0.761,219.174,,,,,C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C,"1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00005762105
11143,Piericidin-A1-CDM-BAW,[M+H]+,0.841,416.28,,,,, , , ,spectral_library_annotation,,CCMSLIB00000479777
11177,Guineensine,[M+K]+,0.574,422.209158,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11179,Guineensine,[2M+Na]+,0.696,789.481218,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11180,Guineensine,[M+Na]+,0.555,406.235218,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11183,Guineensine,[2M+H]+,0.702,767.499276,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11188,guineensine,[M+H]+,0.704,384.253,,,,,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1cc2c(cc1)OCO2,"InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+",FPMPOFBEYSSYDQ-AUVZEZIHSA-N,spectral_library_annotation,,CCMSLIB00012439226
11188,Guineensine,[M+H]+,0.628,384.25327599999997,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11196,"(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide",[M+H]+,0.721,252.232,,,,,N/A,"InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+",N/A,spectral_library_annotation,,CCMSLIB00004697065
11200,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.838,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
11243,Guineensine,[M+H]+,0.532,384.25327599999997,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11244,Guineensine,[M+Na]+,0.486,406.235218,,,13.98,C24H33NO3,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,,,simple_compound_db_annotation,,
11288,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.892,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
11299,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.726,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
11322,"Spectral Match to Monolinolenin (9c,12c,15c) from NIST14",[M+H]+,0.720,353.269,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00003138418
11450,"""3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:205060""",[M+H]+,0.898,209.081,,,,,COc1ccc(C=CC(=O)O)cc1OC,"""InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+""",N/A,spectral_library_annotation,,CCMSLIB00010122269
11455,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.791,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
11604,N-Hydroxyhexadecenoylphenylalanine,[M+H]+,0.768,418.294,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00009919071
11714,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.762,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
11723,PC(0:0/18:0); [M+H]+ C26H55N1O7P1,[M+H]+,0.908,524.372,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010056154
11733,PIPERCHABAMIDE C,[M+H]+,0.772,396.253,,,,,O=C(/C=C/C=C/CCCCCC/C=C/c1cc2c(cc1)OCO2)N1CCCCC1,"InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2/b8-6+,14-10+,15-11+",AVGVCMDFODSDCK-ODWZBEOQSA-N,spectral_library_annotation,,CCMSLIB00012436271
11758,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.835,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
11786,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.772,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
11876,"NCGC00385245-01!(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide [IIN-based: Match]",[M+H]+,0.705,412.285,,,,,CC(C)CNC(=O)\\C=C\\C=C\\CCCCCCCC\\C=C\\C1=CC2=C(OCO2)C=C1,"InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/b12-10+,15-13+,16-14+",N/A,spectral_library_annotation,,CCMSLIB00005721985
11900,Massbank:EQ358703 Triphenylphosphine oxide|Triphenylphosphineoxide|(diphenylphosphoroso)benzene,[M+H]+,0.797,279.093,,,,,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,"1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",N/A,spectral_library_annotation,,CCMSLIB00005732373
11944,"NCGC00385245-01!(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide [IIN-based: Match]",[M+H]+,0.841,412.285,,,,,CC(C)CNC(=O)\\C=C\\C=C\\CCCCCCCC\\C=C\\C1=CC2=C(OCO2)C=C1,"InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/b12-10+,15-13+,16-14+",N/A,spectral_library_annotation,,CCMSLIB00005721985
11950,302776-68-7,[M+H]+,0.786,398.233,,,,,CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1,"InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3",FDATWRLUYRHCJE-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012323236
11953,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.777,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
12036,GLYCOCHENODEOXYCHOLIC ACID,[M-H2O+H]+,0.759,432.310839,,,0.6778848,C26H43NO5,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",GHCZAUBVMUEKKP-GYPHWSFCSA-N,spectral_library_annotation,"[""mzspec:MSV000094528:20220613_100AGC_60000Res_pluskal_mce_1D1_P10_id:312""]",
12094,"NCGC00385245-01!(2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide [IIN-based: Match]",[M+H]+,0.745,412.285,,,,,CC(C)CNC(=O)\\C=C\\C=C\\CCCCCCCC\\C=C\\C1=CC2=C(OCO2)C=C1,"InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/b12-10+,15-13+,16-14+",N/A,spectral_library_annotation,,CCMSLIB00005721985
12095,"NCGC00179793-02!3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane [IIN-based on: CCMSLIB00000846227]",[M+H]+,0.830,433.222,,,,,COC1=CC(=CC(OC)=C1OC)C2OC(C(C)C2C)C3=CC(OC)=C(OC)C(OC)=C3,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00005722428
12163,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.762,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
12197,Ala-CA,[M-2H2O+H]+,0.737,444.311,,,,,C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,"InChI=1S/C27H45NO6/c1-14(5-8-23(32)28-15(2)25(33)34)18-6-7-19-24-20(13-22(31)27(18,19)4)26(3)10-9-17(29)11-16(26)12-21(24)30/h14-22,24,29-31H,5-13H2,1-4H3,(H,28,32)(H,33,34)/t14-,15?,16+,17-,18-,19+,20+,21-,22+,24+,26+,27-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00006582247
12297,"NCGC00179793-02!3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane [IIN-based on: CCMSLIB00000846227]",[M+H]+,0.868,433.222,,,,,COC1=CC(=CC(OC)=C1OC)C2OC(C(C)C2C)C3=CC(OC)=C(OC)C(OC)=C3,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",N/A,spectral_library_annotation,,CCMSLIB00005722428
12383,"1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol",[M-H2O+H]+,0.801,203.179,,,,,CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",N/A,spectral_library_annotation,,CCMSLIB00005725033
12413,3.10S-Hydroxypheophorbide a ,[M+H]+,0.863,609.272,,,,,OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O, , ,spectral_library_annotation,,CCMSLIB00010128701
12425,(+)-Grandisin,[M+H]+,0.901,433.222,,,,,COc1c(OC)c(OC)cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)c1,"InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3",ZPINJJOPURFFNV-UHFFFAOYSA-N,spectral_library_annotation,,CCMSLIB00012432719
12494,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.804,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
12677,Spectral Match to Triphenylphosphine oxide from NIST14,[M+H]+,0.819,279.093,,,,,C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",N/A,spectral_library_annotation,,CCMSLIB00003139011
12724,Ala-DCA,[M-H2O+H]+,0.806,446.326,,,,,C[C@H](CCC(N[C@H](C(O)=O)C)=O)[C@H]1CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,"InChI=1S/C27H45NO5/c1-15(5-10-24(31)28-16(2)25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,3)22(19)14-23(30)27(20,21)4/h15-23,29-30H,5-14H2,1-4H3,(H,28,31)(H,32,33)/t15-,16?,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00006582078
12770,3.10S-Hydroxypheophorbide a ,[M+H]+,0.884,609.272,,,,,OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O, , ,spectral_library_annotation,,CCMSLIB00010128701
12951,Manool CollisionEnergy:205060,[M-H2O+H]+,0.761,273.258,,,,,C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C,"""InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010125021
13014,4.Phaeophorbide a,[M+H]+,0.851,593.274,,,,,OC(CC[C@H]1[C@@H](C2=N/C1=C([C@@H](C(OC)=O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O, , ,spectral_library_annotation,,CCMSLIB00010128702
13021,3.10S-Hydroxypheophorbide a ,[M+H]+,0.727,609.272,,,,,OC(CC[C@H]1[C@@H](C2=N/C1=C([C@](C(OC)=O)(O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O, , ,spectral_library_annotation,,CCMSLIB00010128701
13132,PE(17:1/17:1); [M+H]+ C39H75N1O8P1,[M+H]+,0.770,716.523,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010059300
13151,"(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide",[M+H]+,0.738,334.31,,,,,N/A,"InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+",N/A,spectral_library_annotation,,CCMSLIB00004701372
13212,Manool CollisionEnergy:205060,[M-H2O+H]+,0.730,273.258,,,,,C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C,"""InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1""",N/A,spectral_library_annotation,,CCMSLIB00010125021
13256,4.Phaeophorbide a,[M+H]+,0.748,593.274,,,,,OC(CC[C@H]1[C@@H](C2=N/C1=C([C@@H](C(OC)=O)C3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O, , ,spectral_library_annotation,,CCMSLIB00010128702
13326,"(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide",[M+H]+,0.704,334.31,,,,,N/A,"InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+",N/A,spectral_library_annotation,,CCMSLIB00004701372
13354,Pro-CDCA,[M-H2O+H]+,0.899,472.342,,,,,C[C@H](CCC(N1C(C(O)=O)CCC1)=O)[C@H]2CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@]5([H])C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C,"InChI=1S/C29H47NO5/c1-17(6-9-25(33)30-14-4-5-23(30)27(34)35)20-7-8-21-26-22(11-13-29(20,21)3)28(2)12-10-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,4-16H2,1-3H3,(H,34,35)/t17-,18+,19-,20-,21+,22+,23?,24-,26+,28+,29-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00006582056
13452,Pheophytin a,[M+H]+,0.879,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135
13507,Pyropheophorbide a,[M+H]+,0.798,535.27,,,,,OC(CC[C@H]1[C@@H](C2=N/C1=C(CC3=O)\C4=C3C(C)=C(N4)/C=C5N=C(C(C)=C\5CC)/C=C(N/6)/C(C=C)=C(C6=C\2)C)C)=O, , ,spectral_library_annotation,,CCMSLIB00010128703
13533,Spectral Match to N-[(1R)-2-Hydroxy-1-methylethyl-9Z-octadecenamide from NIST14,[M+H]+,0.753,340.322,,,,,CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C)CO,"InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-20(2)19-23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-/t20-/m1/s1",N/A,spectral_library_annotation,,CCMSLIB00003138936
13538,Pheophytin a,[M+H]+,0.858,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135
13591,PC(16:0/20:5); [M+H]+ C44H79N1O8P1,[M+H]+,0.711,780.554,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00010093453
13639,Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14,[M+H]+,0.768,758.569,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00003138795
13682,Pheophytin a,[M+H]+,0.865,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135
13817,Pheophytin a,[M+H]+,0.879,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135
13875,Pheophytin a,[M+H]+,0.891,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135
13909,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.795,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
13945,Pheophytin a,[M+H]+,0.879,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135
13967,Bisabolol CollisionEnergy:205060,[M-H2O+H]+,0.785,205.195,,,,,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,"""InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3""",N/A,spectral_library_annotation,,CCMSLIB00010122956
14031,(±)-alpha-Bisabolol - 40.0 eV,[M]+,0.862,205.195,,,,,,N/A,N/A,spectral_library_annotation,,CCMSLIB00006123934
14057,amylamine-C16:0,[M+H]+,0.930,326.342,,,,,CCCCCCCCCCCCCCCC(NCCCCC)=O,"InChI=1S/C21H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h3-20H2,1-2H3,(H,22,23)",N/A,spectral_library_annotation,,CCMSLIB00011435469
14159,Pheophytin a,[M+H]+,0.880,871.571,,,,,N/A,N/A,N/A,spectral_library_annotation,,CCMSLIB00006678135