database_identifier chemical_formula smiles inchi metabolite_identification metabolite_class mass_to_charge fragmentation modifications charge retention_time taxid species database database_version reliability search_engine search_engine_score peak_identifier Waters_190918_101nn_Neg Waters_190918_102nn_Neg Waters_190918_103nn_Neg Waters_190918_104nn_Neg Waters_190918_105nn_Neg Waters_190918_106nn_Neg Waters_190918_107nn_Neg Waters_190918_108nn_Neg null Cer-NS d18:1/15:0(d9) 575.53632 [M+FA-H]- 4.293 9606 Homo sapiens 46308 46035 45553 46866 49103 47697 54610 49445 C42H83NO3 Cer-NS d18:1/24:0 694.63452 [M+HCOO]- 6.456 9606 Homo sapiens 25 4 25 27 9040 8654 8147 8536 C16H32O2 FA 16:0 255.23326 [M-H]- 2.924 9606 Homo sapiens 4567 4664 4843 4874 14239 14000 13783 14020 C16H30O2 FA 16:1 253.21484 [M-H]- 2.528 9606 Homo sapiens 32 65 84 69 1679 1891 1475 1561 null FA 18:0(d3) 286.28244 [M-H]- 3.377 9606 Homo sapiens 12715 13340 11915 12995 14390 13596 13256 12403 C18H36O2 FA 18:0 283.26382 [M-H]- 3.386 9606 Homo sapiens 5518 5461 5281 5828 13372 13358 12709 11577 C18H34O2 FA 18:1 281.24817 [M-H]- 3.024 9606 Homo sapiens 971 755 776 773 22801 21742 20902 23520 C18H32O2 FA 18:2 279.2334 [M-H]- 2.702 9606 Homo sapiens 349 260 184 253 12681 12359 11770 12602 C18H30O2 FA 18:3 277.21603 [M-H]- 2.405 9606 Homo sapiens 9 32 17 12 780 739 792 657 C20H34O2 FA 20:3 305.24496 [M+Na-2H]- 2.882 9606 Homo sapiens 25 11 9 9 739 823 731 678 C20H32O2 FA 20:4 303.23135 [M-H]- 2.678 9606 Homo sapiens 13 18 13 40 7417 7378 7776 7324 C22H36O2 FA 22:4 331.26303 [M-H]- 3.049 9606 Homo sapiens 0 0 5 5 562 722 611 702 C22H34O2 FA 22:5 329.24551 [M-H]- 2.78 9606 Homo sapiens 12 0 6 12 543 555 593 538 C22H34O2 FA 22:5 329.24731 [M+FA-H]- 2.904 9606 Homo sapiens 8 12 14 29 1070 1193 929 1077 C22H32O2 FA 22:6 327.23099 [M-H]- 2.633 9606 Homo sapiens 22 6 7 9 2923 3099 2744 2993 C24H50NO7P LPC 16:0 540.33008 [M+HCOO]- 1.871 9606 Homo sapiens 5 11 6 6 65589 66816 65404 65969 C24H50NO7P LPC 16:0 540.3313 [M+HCOO]- 1.76 9606 Homo sapiens 18 6 12 0 14645 15104 15089 14825 C26H54NO7P LPC 18:0 568.36066 [M+HCOO]- 2.372 9606 Homo sapiens 7 5 10 5 33767 35287 34081 34942 C26H54NO7P LPC 18:0 568.36182 [M+HCOO]- 2.268 9606 Homo sapiens 0 4 0 6 7537 7786 7376 7196 C26H45D7NO7P LPC 18:1(d7) 573.39032 [M+HCOO]- 1.98 9606 Homo sapiens 25028 25181 23714 24853 18117 18600 17763 18275 C26H52NO7P LPC 18:1 566.34589 [M+HCOO]- 1.988 9606 Homo sapiens 70 67 22 80 23575 24645 24464 23563 C26H50NO7P LPC 18:2 564.33008 [M+HCOO]- 1.56 9606 Homo sapiens 6 0 7 16 11853 11629 11431 11027 C26H50NO7P LPC 18:2 564.33197 [M+HCOO]- 1.654 9606 Homo sapiens 32 17 5 16 45858 47956 47314 45548 C28H52NO7P LPC 20:3 590.34528 [M+HCOO]- 1.847 9606 Homo sapiens 20 60 10 37 6991 7186 6534 6697 C28H50NO7P LPC 20:4 588.3299 [M+HCOO]- 1.647 9606 Homo sapiens 7 0 19 4 17781 18648 18408 17995 C23H39D7NO7P LPE 18:1(d7) 485.33795 [M-H]- 2.036 9606 Homo sapiens 27133 27924 26423 28749 26424 26846 25760 25859 C23H39D7NO7P LPE 18:1(d7) 485.33887 [M-H]- 1.939 9606 Homo sapiens 4962 5034 5032 4922 6251 6481 6462 6629 C27H53O12P LPI 18:0 599.31921 [M-H]- 2.092 9606 Homo sapiens 0 14 0 0 4566 4569 4120 4813 C28H56NO8P PC 10:0-10:0 610.37006 [M+HCOO]- 2.144 9606 Homo sapiens 13372 13672 13642 13633 12688 13369 12967 12540 C40H78NO8P PC 14:0-18:1 776.54193 [M+HCOO]- 4.06 9606 Homo sapiens 5 6 4 14 4757 4200 5235 4619 C41H73D7NO8P PC 15:0-18:1(d7) 797.60431 [M+FA-H]- 4.218 9606 Homo sapiens 21051 20513 20603 21645 7235 7550 7341 7246 C42H82NO8P PC 16:0-18:1 804.57391 [M+HCOO]- 4.416 9606 Homo sapiens 5 27 5 18 54093 52158 52456 53488 C42H80NO8P PC 16:0-18:2 802.56085 [M+HCOO]- 4.163 9606 Homo sapiens 56 24 8 13 69756 71306 66432 68331 C44H86NO8P PC 18:0-18:1 832.60663 [M+HCOO]- 4.848 9606 Homo sapiens 7 4 4 6 11543 11934 11733 11319 C44H84NO8P PC 18:0-18:2 830.58887 [M+HCOO]- 4.559 9606 Homo sapiens 5 4 8 8 47675 48017 47773 47647 C44H82NO8P PC 16:0-20:3 828.57129 [M+HCOO]- 4.264 9606 Homo sapiens 21 32 0 13 23578 22530 24063 23597 C44H80NO8P PC 16:0-20:4 826.55658 [M+HCOO]- 4.157 9606 Homo sapiens 13 10 5 4 29445 28896 28575 28202 C44H80NO8P PC 18:2-18:2 826.55634 [M+HCOO]- 3.994 9606 Homo sapiens 57 5 4 38 6793 6798 6848 6542 C44H78NO8P PC 16:0-20:5 824.54413 [M+HCOO]- 3.951 9606 Homo sapiens 0 17 20 0 4129 4039 3650 3832 C46H86NO8P PC 18:0-20:3 856.60425 [M+HCOO]- 4.71 9606 Homo sapiens 6 5 10 4 14194 14286 13869 14329 C46H84NO8P PC 18:0-20:4 854.59198 [M+HCOO]- 4.545 9606 Homo sapiens 26 15 6 5 22023 21398 21251 21472 C46H82NO8P PC 16:0-22:5 852.57178 [M+HCOO]- 4.236 9606 Homo sapiens 51 58 44 12 7101 7657 7067 7825 C46H80NO8P PC 16:0-22:6 850.56061 [M+HCOO]- 4.102 9606 Homo sapiens 36 0 41 16 7847 7850 9136 8714 C48H84NO8P PC 18:0-22:6 878.58862 [M+HCOO]- 4.482 9606 Homo sapiens 7 6 10 0 4586 4699 4641 4537 C38H67D7NO8P PE 15:0-18:1(d7) 709.55341 [M-H2O-H]- 4.293 9606 Homo sapiens 13389 13722 13462 14096 8505 8401 9238 8680 C43H78NO7P PE 18:1e/20:4 750.54413 [M-H]- 4.869 9606 Homo sapiens 4 0 0 0 6178 5516 6094 5893 C39H68D7O10P PG 15:0-18:1(d7) 740.54352 [M-H]- 3.913 9606 Homo sapiens 45811 47440 46350 46935 26293 26567 23898 25677 C42H72D7O13P PI 15:0-18:1(d7) 828.56177 [M-H]- 3.812 9606 Homo sapiens 43057 45417 45268 46423 43227 42670 41394 40795 C43H79O13P PI 16:0-18:2 833.51428 [M-H]- 3.755 9606 Homo sapiens 180 10 44 4 5616 5604 5735 5354 C45H83O13P PI 18:0-18:2 861.5462 [M-H]- 4.06 9606 Homo sapiens 13 0 6 0 16591 16053 18724 17895 C45H79O13P PI 16:0-20:4 857.51819 [M-H]- 3.767 9606 Homo sapiens 7 0 0 0 4475 4831 4404 4540 C47H83O13P PI 18:0-20:4 885.54651 [M-H]- 4.079 9606 Homo sapiens 11 4 14 0 29777 28952 36711 35348 C49H83O13P PI 18:0-22:6 909.5462 [M-H]- 4.045 9606 Homo sapiens 6 17 13 8 3231 3291 3406 2650 C39H67D7NO10P PS 15:0-18:1(d7) 753.53955 [M-H]- 3.871 9606 Homo sapiens 4559 4992 4888 4900 11107 12014 11327 11324 C37H75N2O6P SM d16:1/16:0 719.53418 [M+HCOO]- 3.6 9606 Homo sapiens 0 0 4 7 9421 9679 9736 9290 C38H77N2O6P SM d17:1/16:0 733.54492 [M+HCOO]- 3.747 9606 Homo sapiens 0 9 0 9 5249 5528 5562 5489 C39H79N2O6P SM d18:1/16:0 747.56543 [M+HCOO]- 3.933 9606 Homo sapiens 6 8 5 4 45085 46178 41887 43320 C39H77N2O6P SM d18:2/16:0 745.54865 [M+HCOO]- 3.681 9606 Homo sapiens 5 9 8 5 16220 16152 14400 15487 C41H83N2O6P SM d18:1/18:0 775.59631 [M+HCOO]- 4.305 9606 Homo sapiens 2 0 0 3 5624 5319 5284 5125 C41H72D9N2O6P SM d18:1/18:1(d9) 782.63782 [M+FA-H]- 4.005 9606 Homo sapiens 26313 25806 25132 26494 17234 16409 17451 16633 C41H81N2O6P SM d18:2/18:0 773.58136 [M+HCOO]- 4.025 9606 Homo sapiens 0 0 0 0 5583 5453 5536 5573 C43H87N2O6P SM d16:1/22:0 803.62531 [M+HCOO]- 4.752 9606 Homo sapiens 5 5 25 28 6699 6644 6616 6671 C45H91N2O6P SM d18:1/22:0 831.6604 [M+HCOO]- 5.195 9606 Homo sapiens 4 7 0 0 14153 13665 13358 13451 C46H93N2O6P SM d18:1/23:0 845.67169 [M+HCOO]- 5.45 9606 Homo sapiens 0 8 11 10 9195 8608 8554 8873 C46H91N2O6P SM d18:2/23:0 843.65881 [M+HCOO]- 5.094 9606 Homo sapiens 5 6 0 0 5703 5567 5533 5548 C47H95N2O6P SM d18:1/24:0 859.68896 [M+HCOO]- 5.702 9606 Homo sapiens 8 4 6 0 13750 14275 13699 14358 C47H93N2O6P SM d18:1/24:1 857.67462 [M+HCOO]- 5.195 9606 Homo sapiens 0 0 5 0 19089 19620 18637 18848 C47H93N2O6P SM d18:1/24:1 857.67615 [M+HCOO]- 5.33 9606 Homo sapiens 5 4 6 23 12096 11916 11624 11284 C47H91N2O6P SM d16:2/26:1 855.6568 [M+HCOO]- 4.869 9606 Homo sapiens 0 24 9 4 10093 10673 10310 10096