NAME stringclasses 171
values | identifier stringlengths 20 20 | smiles stringclasses 189
values | inchikey stringclasses 171
values | formula stringclasses 151
values | precursor_formula stringclasses 171
values | parent_mass float64 74 900 | precursor_mz float64 97 901 | adduct stringclasses 2
values | instrument_type stringclasses 2
values | collision_energy float64 0 90 ⌀ | fold stringclasses 2
values | simulation_challenge bool 2
classes | MS2 stringlengths 14 11k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PC 18:1/16:0 | MassSpecGymID0004100 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.577824 | 760.5851 | [M+H]+ | QTOF | 40 | train | true | [[71.0736, 0.004004004004004004], [80.9731, 0.001001001001001001], [86.0967, 0.11711711711711711], [98.9835, 0.006006006006006006], [104.1074, 0.008008008008008008], [124.9995, 0.043043043043043044], [166.0621, 0.005005005005005005], [184.0735, 1.0], [185.0763, 0.01701701701701702], [522.3575, 0.001001001001001001]] |
PC 18:1/16:0 | MassSpecGymID0004101 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H82NNaO8P | 759.577782 | 782.567 | [M+Na]+ | QTOF | 40 | train | false | [[71.0853, 0.042042042042042045], [81.0688, 0.07307307307307308], [83.0853, 0.06406406406406406], [86.0966, 0.3793793793793794], [95.0851, 0.05305305305305305], [97.1003, 0.02902902902902903], [107.0832, 0.011011011011011011], [109.1011, 0.06306306306306306], [121.1009, 0.024024024024024024], [123.1184, 0.0130130130130... |
PC 18:1/16:0 | MassSpecGymID0004102 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.577824 | 760.5851 | [M+H]+ | QTOF | 10 | train | true | [[86.0963, 0.015015015015015015], [98.9833, 0.001001001001001001], [104.1068, 0.001001001001001001], [124.9993, 0.004004004004004004], [184.0737, 0.5415415415415415], [185.0764, 0.008008008008008008], [243.9648, 0.001001001001001001], [478.3269, 0.001001001001001001], [522.3544, 0.001001001001001001], [760.5878, 1.0]] |
PC 18:1/16:0 | MassSpecGymID0004103 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.577824 | 760.5851 | [M+H]+ | QTOF | 20 | train | true | [[71.0733, 0.003003003003003003], [86.0969, 0.022022022022022022], [104.1078, 0.005005005005005005], [124.9998, 0.011011011011011011], [184.0738, 1.0], [185.0768, 0.018018018018018018], [355.0695, 0.003003003003003003], [522.3556, 0.003003003003003003], [760.5868, 0.2182182182182182]] |
PC 18:1/16:0 | MassSpecGymID0004104 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H82NNaO8P | 759.577782 | 782.567 | [M+Na]+ | QTOF | 20 | train | false | [[71.0722, 0.007007007007007007], [85.1027, 0.006006006006006006], [86.0963, 0.08008008008008008], [87.0986, 0.008008008008008008], [93.0702, 0.005005005005005005], [101.0957, 0.006006006006006006], [109.1002, 0.006006006006006006], [146.9819, 0.24024024024024024], [175.1161, 0.006006006006006006], [225.0553, 0.0050050... |
PC 18:1/16:0 | MassSpecGymID0004105 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H82NNaO8P | 759.577782 | 782.567 | [M+Na]+ | QTOF | 10 | train | false | [[86.096, 0.007007007007007007], [146.9814, 0.024024024024024024], [577.518, 0.006006006006006006], [599.5015, 0.028028028028028028], [723.494, 0.07107107107107107], [724.4973, 0.016016016016016016], [782.5686, 1.0]] |
PC 18:1/16:0 | MassSpecGymID0004106 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.574724 | 760.582 | [M+H]+ | QTOF | null | train | false | [[79.054649, 0.0008960139487576888], [81.069122, 0.0015902229541014837], [83.084831, 0.0023570817390742805], [85.101456, 0.0009081222453625224], [86.0961, 0.23167611113801845], [87.099564, 0.011494809576855395], [91.055817, 0.00045204307324712224], [93.069374, 0.0010130608159377471], [95.08596, 0.0017879917986470997], ... |
PC 18:1/16:0 | MassSpecGymID0004107 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.577724 | 760.585 | [M+H]+ | QTOF | null | train | false | [[76.234215, 0.0037485221434877636], [86.096542, 0.11776308454335012], [104.107437, 0.011561157789053426], [109.511314, 0.0038256503243019693], [124.999176, 0.048764312354441], [130.187378, 0.004012255942696311], [147.669418, 0.0035801822965813323], [149.48175, 0.0039936269959697695], [159.668594, 0.0037356768511122352... |
PC 18:1/16:0 | MassSpecGymID0004108 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.577724 | 760.585 | [M+H]+ | QTOF | null | train | false | [[86.096581, 0.10100397208972615], [87.10025, 0.005371041101636583], [88.291267, 0.001474770214889965], [98.98455, 0.0025404021579365655], [104.10743, 0.006999163869680361], [108.537292, 0.0017123131063143827], [124.999115, 0.048879432170912], [134.692841, 0.00156051182048238], [150.153137, 0.0014568820412280408], [184... |
PC 18:1/16:0 | MassSpecGymID0004109 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | RRVPPYNAZJRZFR | C42H82NO8P | C42H83NO8P | 759.576724 | 760.584 | [M+H]+ | QTOF | null | train | false | [[80.76123, 0.002674055227961942], [86.096573, 0.10012331671616459], [104.107361, 0.0037502760579021985], [124.999054, 0.03366154635407728], [136.785339, 0.0033806615191730254], [158.310791, 0.003351000277713104], [184.073959, 1.0], [184.648331, 0.0034109196815954768], [185.077774, 0.06654290361344027], [186.079819, 0.... |
CAR 14:0 | MassSpecGymID0004880 | CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | PSHXNVGSVNEJBD | C21H41NO4 | C21H42NO4 | 371.303524 | 372.3108 | [M+H]+ | QTOF | 10 | train | true | [[71.0856, 0.002002002002002002], [81.0714, 0.003003003003003003], [83.0853, 0.001001001001001001], [85.0288, 0.33233233233233234], [95.0848, 0.011011011011011011], [97.101, 0.003003003003003003], [109.1015, 0.002002002002002002], [111.1178, 0.005005005005005005], [123.1177, 0.003003003003003003], [137.1311, 0.00100100... |
CAR 14:0 | MassSpecGymID0004881 | CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | PSHXNVGSVNEJBD | C21H41NO4 | C21H41NNaO4 | 371.303582 | 394.2928 | [M+Na]+ | QTOF | 10 | train | false | [[104.9921, 0.003003003003003003], [107.0108, 0.031031031031031032], [126.0522, 0.001001001001001001], [165.0665, 0.003003003003003003], [166.0835, 0.009009009009009009], [269.2272, 0.002002002002002002], [335.2198, 1.0], [336.2231, 0.05305305305305305], [337.271, 0.001001001001001001], [377.2657, 0.025025025025025027]... |
CAR 14:0 | MassSpecGymID0004882 | CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | PSHXNVGSVNEJBD | C21H41NO4 | C21H42NO4 | 371.303524 | 372.3108 | [M+H]+ | QTOF | 40 | train | true | [[71.0863, 0.01001001001001001], [81.07, 0.005005005005005005], [85.0281, 1.0], [95.0845, 0.011011011011011011], [144.1012, 0.01701701701701702]] |
CAR 14:0 | MassSpecGymID0004883 | CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | PSHXNVGSVNEJBD | C21H41NO4 | C21H42NO4 | 371.303524 | 372.3108 | [M+H]+ | QTOF | 20 | train | true | [[71.0853, 0.009009009009009009], [81.0699, 0.005005005005005005], [83.0867, 0.005005005005005005], [85.0284, 1.0], [95.0855, 0.013013013013013013], [97.1015, 0.007007007007007007], [109.1007, 0.008008008008008008], [111.1167, 0.004004004004004004], [144.1019, 0.023023023023023025], [211.205, 0.018018018018018018], [22... |
CAR 14:0 | MassSpecGymID0004884 | CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | PSHXNVGSVNEJBD | C21H41NO4 | C21H41NNaO4 | 371.303582 | 394.2928 | [M+Na]+ | QTOF | 20 | train | false | [[100.1128, 0.46346346346346345], [107.011, 0.2802802802802803], [125.0204, 0.08808808808808809], [139.1091, 0.05105105105105105], [166.0842, 0.3123123123123123], [232.1215, 0.11811811811811812], [293.1818, 0.06306306306306306], [335.2204, 1.0], [336.2215, 0.18018018018018017], [377.2634, 0.18018018018018017]] |
PC 16:0/20:4 | MassSpecGymID0006188 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562124 | 782.5694 | [M+H]+ | QTOF | 20 | train | true | [[86.0961, 0.023023023023023025], [98.9842, 0.002002002002002002], [104.1066, 0.003003003003003003], [125.0002, 0.013013013013013013], [166.0622, 0.001001001001001001], [181.0204, 0.001001001001001001], [184.0735, 1.0], [185.0762, 0.012012012012012012], [496.3394, 0.003003003003003003], [526.3246, 0.001001001001001001]... |
PC 16:0/20:4 | MassSpecGymID0006189 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562124 | 782.5694 | [M+H]+ | QTOF | 40 | train | true | [[71.0728, 0.006006006006006006], [80.9736, 0.001001001001001001], [86.0967, 0.12012012012012012], [87.0996, 0.001001001001001001], [98.9844, 0.005005005005005005], [104.1071, 0.008008008008008008], [124.9997, 0.043043043043043044], [166.0628, 0.005005005005005005], [184.0734, 1.0], [185.0765, 0.016016016016016016], [3... |
PC 16:0/20:4 | MassSpecGymID0006190 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H80NNaO8P | 781.562182 | 804.5514 | [M+Na]+ | QTOF | 10 | train | false | [[71.0724, 0.001001001001001001], [86.0972, 0.008008008008008008], [146.9816, 0.01001001001001001], [237.0797, 0.044044044044044044], [238.0811, 0.004004004004004004], [311.0995, 0.003003003003003003], [385.1173, 0.001001001001001001], [548.3105, 0.001001001001001001], [599.5029, 0.003003003003003003], [600.5111, 0.001... |
PC 16:0/20:4 | MassSpecGymID0006191 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562124 | 782.5694 | [M+H]+ | QTOF | 10 | train | true | [[86.0968, 0.008008008008008008], [104.107, 0.002002002002002002], [124.9999, 0.003003003003003003], [184.0733, 0.46546546546546547], [185.0761, 0.005005005005005005], [496.3375, 0.001001001001001001], [782.5708, 1.0]] |
PC 16:0/20:4 | MassSpecGymID0006192 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H80NNaO8P | 781.562182 | 804.5514 | [M+Na]+ | QTOF | 20 | train | false | [[86.0965, 0.0980980980980981], [121.1022, 0.003003003003003003], [146.9814, 0.08808808808808809], [237.0795, 0.13213213213213212], [238.0808, 0.015015015015015015], [311.0991, 0.006006006006006006], [313.2735, 0.01001001001001001], [441.2392, 0.004004004004004004], [478.3293, 0.005005005005005005], [489.2375, 0.006006... |
PC 16:0/20:4 | MassSpecGymID0006193 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H80NNaO8P | 781.562182 | 804.5514 | [M+Na]+ | QTOF | 40 | train | false | [[71.085, 0.05105105105105105], [79.0547, 0.03803803803803804], [81.0699, 0.06006006006006006], [83.0854, 0.035035035035035036], [86.0967, 0.4674674674674675], [91.0542, 0.03803803803803804], [93.0697, 0.03003003003003003], [95.085, 0.06106106106106106], [105.0693, 0.025025025025025027], [107.0849, 0.018018018018018018... |
PC 16:0/20:4 | MassSpecGymID0006194 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.094345, 0.002181752197948144], [166.924545, 0.00018156795667061105], [184.016754, 1.0], [185.049164, 0.0015386510886837026], [422.536682, 0.0005972194449461169], [441.270752, 0.00017687328937909377], [470.527649, 0.00030273435561162834], [478.459351, 0.006322772211116725], [496.464478, 0.01670443943865467], [502.... |
PC 16:0/20:4 | MassSpecGymID0006195 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983932, 0.0047640650953251875], [104.106773, 0.0076322105396244445], [110.764236, 0.00048422047202355636], [112.687363, 0.0005091079596673526], [116.759811, 0.00046743394653761614], [123.424309, 0.0005099196086336683], [124.999786, 0.031863567959577045], [130.435989, 0.00048284758343445825], [166.062897, 0.0008510... |
PC 16:0/20:4 | MassSpecGymID0006196 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.055756, 0.004070393359658403], [179.904846, 0.00016387046262342518], [181.207092, 0.00014273609009316144], [184.053589, 1.0], [185.074341, 0.004132111728368104], [186.102402, 0.00019550273285782912], [188.636276, 0.0008121442651403197], [201.19519, 0.00016090499786572523], [269.274963, 0.00011803516890354628], [3... |
PC 16:0/20:4 | MassSpecGymID0006197 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983841, 0.003686268383543337], [104.106842, 0.0055030230490557015], [122.478157, 0.0005026699761401558], [123.471603, 0.0003558620343314026], [124.999779, 0.017828668963914034], [145.987061, 0.00035688817700218735], [146.982147, 0.0024567084696809167], [182.988541, 0.0007465080490688966], [183.001007, 0.0005588497... |
PC 16:0/20:4 | MassSpecGymID0006199 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[95.908211, 0.0004155207695741428], [98.983856, 0.004162241294265606], [104.106773, 0.006684209347071634], [106.229774, 0.0003371294405628462], [107.754257, 0.0004605884386788742], [109.141418, 0.0004187162226232281], [110.844353, 0.000555569924091879], [113.126846, 0.0004133892409227866], [124.999748, 0.0319570319007... |
PC 16:0/20:4 | MassSpecGymID0006200 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983894, 0.0070013859904011645], [104.106888, 0.008440582935234772], [114.792389, 0.00029120297370846564], [124.999794, 0.0405947069514], [126.002602, 0.0005847096467821207], [128.762177, 0.00036186576347660177], [146.981583, 0.0015453786803639278], [152.975037, 0.00034881990086344346], [156.165588, 0.0003676296883... |
PC 16:0/20:4 | MassSpecGymID0006202 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[90.300102, 0.0004683482543854903], [93.925484, 0.000422771780953262], [93.978996, 0.00048064178205287083], [98.983887, 0.004479203393020568], [104.106888, 0.006243043810394853], [106.158562, 0.0004774402143830002], [112.368385, 0.00046457099092211805], [116.158653, 0.0005457916862007233], [124.999832, 0.0301695979387... |
PC 16:0/20:4 | MassSpecGymID0006203 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.12619, 0.003702714341222727], [184.028763, 1.0], [185.121429, 0.0014949909150847502], [258.188049, 0.0002467597193467046], [419.325256, 0.00045281390850068217], [422.240723, 0.0007646430401928685], [478.415588, 0.005095467857276648], [496.36969, 0.016305193028746296], [497.496643, 0.0007280478292720896], [526.365... |
PC 16:0/20:4 | MassSpecGymID0006204 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.984138, 0.0052700066148853005], [101.766174, 0.0004137382971365115], [104.106972, 0.007324463166640814], [124.999992, 0.03138982965062016], [126.684151, 0.0004771899622952548], [166.062378, 0.001280519438002749], [182.990814, 0.0022446303289364185], [183.612823, 0.0004173837145390636], [183.618088, 0.0007306177837... |
PC 16:0/20:4 | MassSpecGymID0006205 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.08638, 0.003042061171999506], [179.115097, 0.00036741015336952474], [184.044983, 1.0], [185.051392, 0.003349108223144392], [186.266754, 0.0001774191324530971], [309.259155, 0.00028012910677840193], [343.265106, 0.0001455326494946362], [404.356262, 0.0004461707009688246], [420.30365, 0.00032486201206350854], [422.... |
PC 16:0/20:4 | MassSpecGymID0006206 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[91.391716, 0.0004821173581356626], [98.984161, 0.006684209924083354], [104.107216, 0.006475340000730178], [118.194572, 0.0005026062991407306], [125.000175, 0.0392609707651171], [136.185913, 0.0006278867719714082], [165.556839, 0.0004532841943190297], [166.06308, 0.0013751783598865291], [178.919952, 0.0005027011077327... |
PC 16:0/20:4 | MassSpecGymID0006207 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.168411, 0.0015216069391301174], [184.071823, 1.0], [184.800781, 0.007713408639558891], [313.415466, 0.0004604732072582284], [478.395569, 0.003259384333313977], [496.357666, 0.018751188121550647], [497.212036, 0.0003445913152213746], [526.414368, 0.012977253038942725], [527.204712, 0.0002629543456263002], [544.398... |
PC 16:0/20:4 | MassSpecGymID0006208 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[93.852509, 0.00039013933191600934], [98.984177, 0.006480147468553979], [103.563019, 0.00045464614755827014], [104.107132, 0.00701768029116219], [122.063591, 0.00044204672775599417], [125.000206, 0.03479067807339796], [126.689789, 0.0003784676983117209], [166.062775, 0.001044439907455229], [182.853699, 0.0004661370165... |
PC 16:0/20:4 | MassSpecGymID0006209 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.158691, 0.0020544457543265064], [184.081451, 1.0], [184.747421, 0.005347181128769798], [215.172867, 0.00017471322250083284], [422.067505, 0.00040579453297579453], [422.740662, 0.000371744667885091], [478.403503, 0.0035672013473880652], [496.39093, 0.011934746389672412], [509.599854, 0.00011221439245810451], [526.... |
PC 16:0/20:4 | MassSpecGymID0006210 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.984322, 0.006229179612345193], [101.960358, 0.0003206736629487962], [104.107239, 0.007971432561147695], [105.940849, 0.00031287701800094647], [120.65493, 0.0004327422873787524], [121.197655, 0.0003518519021515535], [125.00032, 0.03601119532557804], [152.524231, 0.00038635045849249184], [153.773254, 0.0003246813920... |
PC 16:0/20:4 | MassSpecGymID0006212 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.984161, 0.005173955985342511], [104.107094, 0.007879044068899844], [113.794388, 0.0004297426369770133], [120.235374, 0.0004367840197502441], [125.000153, 0.03214715348175649], [130.184113, 0.00041039713879111874], [166.062943, 0.0014669478542628464], [182.992905, 0.0016731809600294115], [183.596634, 0.000595675697... |
PC 16:0/20:4 | MassSpecGymID0006213 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.111862, 0.0023567286580740573], [167.274673, 0.00015022667386666355], [171.188766, 9.458119718690889e-05], [184.052475, 1.0], [185.051361, 0.15592513152633217], [186.078354, 0.02655853487390634], [250.18808, 0.0007683404430119892], [269.335724, 0.00020975317915579683], [282.590759, 0.00024399842731698623], [283.6... |
PC 16:0/20:4 | MassSpecGymID0006214 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[92.183281, 0.0006270101422339293], [97.479576, 0.0007053113085337288], [98.984123, 0.009071538324568432], [104.106979, 0.006531653035909999], [114.630592, 0.0005776726159929512], [116.019608, 0.0005410676893510288], [125.000038, 0.039930118717592125], [126.003006, 0.0020654607923716196], [127.004211, 0.00110918091725... |
PC 16:0/20:4 | MassSpecGymID0006215 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.202606, 0.0011415569269769643], [168.939453, 0.0005594581145388399], [173.232376, 0.00036650825965963514], [184.071167, 1.0], [185.222336, 0.0018804554372570583], [187.08844, 0.00015520722936177776], [191.135254, 0.0003157392122202471], [323.264404, 0.0003417634632060336], [355.352966, 0.000386854670976377], [357... |
PC 16:0/20:4 | MassSpecGymID0006216 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[90.139442, 0.00047990708825091326], [94.831688, 0.0004767045818925896], [98.984093, 0.007473383240518478], [102.785782, 0.0004759078525297555], [104.106995, 0.007433712322020518], [105.966911, 0.0005410999115609566], [125.000008, 0.043494452169093305], [148.519958, 0.000556361425901715], [166.062988, 0.00173962956930... |
PC 16:0/20:4 | MassSpecGymID0006217 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.196136, 0.0033718365048324333], [184.05307, 1.0], [184.985901, 0.0013836873487504241], [281.435547, 0.0002669482633313997], [343.492371, 0.00038968350293086936], [422.444336, 0.0004264571136277341], [478.451538, 0.004872764538477206], [479.341309, 0.00011621246695323796], [479.952393, 0.00012889295753587315], [49... |
PC 16:0/20:4 | MassSpecGymID0006218 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[90.324089, 0.00032554136877803317], [98.984077, 0.0074438010624713795], [104.107048, 0.00768833795610247], [119.083893, 0.00043459682163192996], [124.906036, 0.0004536738304586774], [125.000061, 0.038169917978338005], [131.634018, 0.0003690655074886912], [134.081223, 0.00033697038688864213], [136.8349, 0.000464044005... |
PC 16:0/20:4 | MassSpecGymID0006220 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983627, 0.004639933759914768], [104.106583, 0.005737190026899598], [105.26989, 0.0005581257526249542], [109.645432, 0.0005860008133158758], [115.807533, 0.0005500305211480536], [124.999474, 0.028175287534027184], [152.276688, 0.0006059102468135828], [166.06218, 0.0007334873031140483], [171.940445, 0.00068592892799... |
PC 16:0/20:4 | MassSpecGymID0006222 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983711, 0.005346496204327183], [104.106598, 0.00658542612234298], [104.886139, 0.0004356839593954618], [108.489159, 0.00037185176887465077], [124.999588, 0.031959258463415], [131.264877, 0.00032592342709699096], [157.379776, 0.0003704322620237093], [161.62326, 0.00041623856241090564], [163.621246, 0.00036955145118... |
PC 16:0/20:4 | MassSpecGymID0006223 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.062622, 0.0035006553917870365], [184.071686, 1.0], [185.200165, 0.001255996555036158], [187.336212, 0.000578395616983175], [264.350098, 0.00031842803340165264], [279.28302, 0.0003390037708864146], [283.345154, 0.00024779183438535993], [307.589325, 0.00019496358970869904], [327.369995, 0.00015912787448398738], [33... |
PC 16:0/20:4 | MassSpecGymID0006224 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[96.673264, 0.0004554938171790427], [98.983536, 0.005040063108336305], [104.106636, 0.007063868025155088], [106.810356, 0.0005348357770530039], [109.463554, 0.0004479684693390024], [111.206154, 0.0004626249516431468], [116.710503, 0.0005544115834075418], [124.999519, 0.035245072312400906], [127.759514, 0.0005258913333... |
PC 16:0/20:4 | MassSpecGymID0006225 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.100464, 0.002463941788950442], [184.057236, 1.0], [185.187912, 0.0008328141079880473], [269.457947, 7.490885457939786e-05], [313.400543, 0.00011560554690948405], [422.355774, 0.001273045099563502], [478.486389, 0.004230849218841973], [496.371887, 0.01559525008221035], [526.319519, 0.007474560493090224], [544.3708... |
PC 16:0/20:4 | MassSpecGymID0006226 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[95.933487, 0.0004005475370733683], [98.983696, 0.006843767063665115], [99.973549, 0.00035304995834315627], [104.106514, 0.006600480198306981], [113.457649, 0.00041992188488090555], [116.463936, 0.00038187697323000783], [121.899567, 0.0003950609337262846], [124.999535, 0.0350184013552787], [141.83194, 0.00037508921930... |
PC 16:0/20:4 | MassSpecGymID0006227 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.127106, 0.003994758520142597], [184.057159, 1.0], [185.367859, 0.00042020668304858173], [212.197357, 0.0001774214376816118], [228.229996, 0.00022717862588132973], [307.313293, 0.0001688526234486646], [309.157562, 0.000453020276578344], [443.195801, 0.000463721760685904], [471.874634, 0.0011007963925947278], [478.... |
PC 16:0/20:4 | MassSpecGymID0006228 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983788, 0.004715106448760338], [103.27433, 0.0006028653977460267], [104.106781, 0.005923602515792046], [109.190369, 0.0004735478234969058], [124.999695, 0.028034470192766062], [147.437286, 0.0005783078512062922], [147.928421, 0.0006208687391607864], [155.595367, 0.000547699482585423], [166.062424, 0.00165986939843... |
PC 16:0/20:4 | MassSpecGymID0006229 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[165.994522, 0.0010952288019374769], [179.183517, 0.00026694846693157027], [184.094376, 1.0], [185.12944, 0.001865161714469368], [239.299561, 0.00029715264369532243], [263.280273, 0.00015816395744026947], [279.188446, 0.0001793963863300449], [289.403748, 0.0001862462866397562], [303.414642, 0.00015807131842770017], [3... |
PC 16:0/20:4 | MassSpecGymID0006230 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[91.134285, 0.00045232651257145714], [98.983795, 0.00405121175916914], [101.579277, 0.0004390245637592538], [104.106743, 0.00628211457076652], [112.884262, 0.00042870266979821726], [124.861229, 0.0004663379612994986], [124.99968, 0.02720069276770993], [132.910599, 0.00045084799621020785], [133.783127, 0.00045108085979... |
PC 16:0/20:4 | MassSpecGymID0006231 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.219681, 0.0024656515909540384], [184.10025, 1.0], [184.776031, 0.008913704147516969], [185.533676, 0.0003052676979350877], [313.049622, 0.00010147223159498335], [419.440918, 0.00014239546370112732], [422.294678, 0.0004434041600546771], [470.205811, 0.0009520584436381246], [478.556641, 0.005069019983628074], [496.... |
PC 16:0/20:4 | MassSpecGymID0006232 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983727, 0.00467367601330692], [102.396767, 0.0004122709398343069], [104.106636, 0.005802596999798919], [113.574394, 0.00038656757570167295], [114.57235, 0.0004070524390002971], [122.170692, 0.00039432011314522754], [124.999611, 0.028191714061345387], [126.989967, 0.00037593469085419234], [129.487335, 0.00041849786... |
PC 16:0/20:4 | MassSpecGymID0006233 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.220016, 0.0017474193738936858], [184.057861, 1.0], [185.577988, 0.0010510480614371249], [313.525452, 0.00022712754741212684], [478.466003, 0.006332016361440583], [496.387207, 0.010661979710466188], [501.618042, 0.0005176343820656031], [502.623596, 0.00019855235007344292], [503.26532, 0.000456524626344204], [523.5... |
PC 16:0/20:4 | MassSpecGymID0006234 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[94.13398, 0.000595136390586803], [95.255653, 0.0005658485033540526], [98.983612, 0.003779851873045462], [104.106537, 0.006423299483014495], [104.830978, 0.0006144251314122098], [115.587563, 0.0006638640335708686], [124.999619, 0.026631898698693944], [125.072334, 0.0006646313776784346], [126.570869, 0.0006679874506515... |
PC 16:0/20:4 | MassSpecGymID0006235 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[165.227997, 9.05427329920749e-05], [166.147339, 0.005431864738010668], [184.053284, 1.0], [185.376068, 0.0008148418085876247], [262.033386, 0.000509380299648995], [269.822479, 0.00015101556185273939], [327.407043, 0.0006251438574063391], [343.372803, 0.0003113568570456978], [377.466827, 0.00046007016424402336], [448.... |
PC 16:0/20:4 | MassSpecGymID0006236 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[98.983795, 0.0071421895750834775], [104.106766, 0.0066561519243948436], [123.483635, 0.0005158518556996713], [123.506416, 0.0005447564549734496], [124.999687, 0.041060628479615516], [125.623444, 0.0005891999762638264], [163.492981, 0.0005134611670847869], [164.613892, 0.0006424993813260736], [166.063248, 0.0012892817... |
PC 16:0/20:4 | MassSpecGymID0006238 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[91.459793, 0.00032425461345054866], [98.983788, 0.006003855709946304], [99.127678, 0.0004147195340780346], [104.106743, 0.006714357944442226], [107.632973, 0.0002943943515480799], [124.999733, 0.03585629296409835], [166.062729, 0.0015304995268388744], [182.992828, 0.0009771212901740769], [183.483704, 0.00038286343265... |
PC 16:0/20:4 | MassSpecGymID0006240 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[91.517929, 0.0004901293093040574], [98.983765, 0.006623984875017668], [104.106743, 0.007131880696075126], [117.508041, 0.00044581907429741243], [124.999695, 0.03205493537186977], [153.356415, 0.0004484994594819892], [166.062485, 0.0012542098423750827], [171.097473, 0.00047274868587962707], [182.989182, 0.000836594957... |
PC 16:0/20:4 | MassSpecGymID0006242 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[90.998215, 0.0006544936422484387], [98.984383, 0.004613214597562765], [104.107178, 0.007127272232978436], [111.466942, 0.0005557812009132578], [116.257553, 0.000588525879392673], [125.000046, 0.027302057338347802], [136.909149, 0.0005725731474656286], [142.892792, 0.0005456213501204525], [163.232376, 0.00053808743407... |
PC 16:0/20:4 | MassSpecGymID0006243 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.073547, 0.002209193781995061], [184.023636, 1.0], [184.788239, 0.029253159052804466], [311.18811, 0.0009529393698560815], [422.354248, 0.0005526194749326121], [478.392914, 0.0033578556181982568], [488.492249, 0.0005671013949593252], [496.47348, 0.024283293143346388], [504.435455, 0.0010196890020652825], [526.4067... |
PC 16:0/20:4 | MassSpecGymID0006244 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[92.666176, 0.0007794569471514152], [98.984154, 0.004086145180340113], [103.869347, 0.0007580477382641401], [104.107109, 0.007195820142797873], [111.288635, 0.0007532828456745001], [114.835785, 0.0006414657269425524], [114.839775, 0.0006975981027680969], [124.999771, 0.025147224207686617], [141.453735, 0.0008684771101... |
PC 16:0/20:4 | MassSpecGymID0006245 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.14624, 0.0029030426888617404], [166.758957, 0.0005272329122073283], [184.031433, 1.0], [184.753143, 0.037923445203617276], [185.454529, 0.0009130610308670688], [189.334015, 0.0010475560545246349], [190.134476, 0.0006633888964482955], [422.352325, 0.0016063290611156174], [478.511719, 0.00436899192258828], [494.320... |
PC 16:0/20:4 | MassSpecGymID0006246 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[97.035912, 0.0006463992693063054], [98.984253, 0.004483944870011192], [101.98391, 0.0006512671927395826], [104.107132, 0.0063043221398835555], [105.323334, 0.0005565784651802317], [105.75914, 0.0005868560366569525], [124.999771, 0.025026543128967092], [137.365448, 0.0006806004913439407], [168.449982, 0.00063967706071... |
PC 16:0/20:4 | MassSpecGymID0006247 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.028519, 0.003034623467542594], [184.073639, 1.0], [191.223267, 0.0009557225625985367], [311.31131, 0.0006051322700320701], [422.358215, 0.0004410518504160333], [477.065399, 0.000820530351409804], [478.525787, 0.0038341974916055546], [494.428558, 0.0009984556967993566], [496.385406, 0.02082687124054433], [526.3768... |
PC 16:0/20:4 | MassSpecGymID0006248 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[93.213394, 0.0005675183534589795], [97.39093, 0.0006503465382096725], [98.984161, 0.004035490763571005], [104.107185, 0.006938734779404917], [115.271912, 0.0006901057990332716], [124.999969, 0.02596361392666315], [133.980026, 0.0006382478409605179], [155.79071, 0.0006835871344407119], [167.706055, 0.00063664999575288... |
PC 16:0/20:4 | MassSpecGymID0006250 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[95.631065, 0.0006988789923156508], [98.983871, 0.0028976814037599617], [104.107162, 0.005950617076693232], [114.016663, 0.0007101865816274282], [116.181511, 0.0006561973590492807], [118.959068, 0.0007394647826340789], [123.923645, 0.0006166691170319979], [124.999863, 0.016970278537322546], [135.103134, 0.000680705703... |
PC 16:0/20:4 | MassSpecGymID0006251 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.070374, 0.005292265473763644], [183.977066, 1.0], [184.723877, 0.030631802321616157], [185.837585, 0.001917151940102536], [311.227905, 0.000657125940793553], [422.526001, 0.0007161986478243621], [476.612213, 0.001370658778574744], [478.391327, 0.0045573256477122945], [494.369385, 0.0009909693708757578], [496.3855... |
PC 16:0/20:4 | MassSpecGymID0006252 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[95.886391, 0.0005594085409853256], [98.984398, 0.004159399819713205], [100.616447, 0.0006035533538608168], [103.581467, 0.0006413321225369065], [104.107262, 0.00736236402129168], [106.818703, 0.0005744898256074925], [106.920654, 0.0006749640424284593], [125.000015, 0.0268019436487829], [128.941086, 0.0005507379137754... |
PC 16:0/20:4 | MassSpecGymID0006253 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.135727, 0.007080228562180053], [184.072174, 1.0], [185.126678, 0.010097833721653392], [313.381104, 0.0007436324850540119], [420.581116, 0.000849579075053591], [422.410583, 0.0004686507939431423], [476.393921, 0.00043078605643589085], [478.448761, 0.0083268886359149], [494.546112, 0.0023043542746236986], [495.2757... |
PC 16:0/20:4 | MassSpecGymID0006254 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[90.84005, 0.0005458811724078166], [97.391449, 0.0008462716070035141], [98.984001, 0.004724934337798041], [104.10688, 0.006558843782332047], [111.608719, 0.0005692784096095291], [124.999733, 0.02526490282694204], [143.334213, 0.0006725677117557528], [151.446472, 0.000612535716321123], [183.715134, 0.001192103151085599... |
PC 16:0/20:4 | MassSpecGymID0006255 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[166.054245, 0.0019517136224745616], [184.031952, 1.0], [184.84407, 0.028560336524978937], [313.185272, 0.0006934345691564141], [422.433441, 0.0008093036256356642], [476.298584, 0.0004322429236913107], [478.448914, 0.0014523918624363265], [494.387909, 0.00047043610603591005], [496.420288, 0.02034943990201194], [497.69... |
PC 16:0/20:4 | MassSpecGymID0006256 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[96.824646, 0.0006595247464863722], [96.869514, 0.0007384884084248988], [97.390572, 0.0007541222196441288], [97.74369, 0.0006637465922425453], [98.984383, 0.00398712490320784], [104.107201, 0.007487898236234586], [104.677826, 0.0005884765094675605], [116.641006, 0.0006038905148115447], [124.287399, 0.00073059104745398... |
PC 16:0/20:4 | MassSpecGymID0006257 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC | IIZPXYDJLKNOIY | C44H80NO8P | C44H81NO8P | 781.562724 | 782.57 | [M+H]+ | Orbitrap | null | train | false | [[165.954971, 0.0018987023131671497], [173.127777, 0.00014529642934719045], [184.009979, 1.0], [184.870514, 0.004238089481986456], [313.395081, 0.0003560488927999663], [350.121826, 0.00031810059142669547], [422.468018, 0.0007262397311010488], [434.455688, 0.00033700188189660026], [460.59375, 0.0002370345059758417], [47... |
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