BEGIN IONS TITLE=GNPS2LIB00000000024 PEPMASS=1954.4749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000075) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000024 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000024 SCANS=101 1954.4749 582.0 1726.266 1900.0 1710.2711 388.0 1482.0621 6047.0 1273.8794 2732.0 1255.8688 9272.0 1202.8059 977.0 999.6286 4632.0 994.6232 977.0 976.6126 2781.0 916.5915 784.0 799.451 1172.0 776.435 582.0 708.4088 6977.0 690.3982 10000.0 648.3877 784.0 490.2206 2247.0 430.1995 784.0 96.9691 1803.0 78.9585 5368.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000025 PEPMASS=2165.4995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-PAra4N]|L2D (LMPTD00000093) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000025 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000025 SCANS=102 2165.4995 200.0 2147.4889 225.0 2034.4412 10000.0 2016.4307 825.0 1954.4749 525.0 1936.4643 1055.0 1806.2323 1596.0 1790.2374 3935.0 1788.2217 185.0 1772.2268 817.0 1726.266 357.0 1710.2711 698.0 1708.2554 1838.0 1692.2605 944.0 1562.0285 1449.0 1544.0179 287.0 1482.0621 2183.0 1464.0516 964.0 1255.8688 948.0 1237.8583 443.0 1144.8004 225.0 981.618 283.0 948.6541 295.0 916.5915 316.0 704.4503 238.0 690.3982 345.0 686.4397 176.0 648.3877 193.0 430.1995 242.0 228.0273 49.0 210.0167 447.0 176.9354 1018.0 158.9248 3213.0 96.9691 611.0 78.9585 1190.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000026 PEPMASS=1251.8223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C10:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000213) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000026 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000026 SCANS=103 1251.8223 5170.0 1233.8117 1501.0 1025.629 598.0 1007.6184 10000.0 966.5919 2884.0 948.5813 598.0 835.4721 598.0 740.3986 3107.0 722.388 7679.0 680.3775 3593.0 662.3669 1987.0 620.3564 598.0 602.3458 264.0 550.2417 598.0 490.2206 897.0 448.21 598.0 350.2331 299.0 96.9691 897.0 78.9585 2995.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000027 PEPMASS=1840.2378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0_(OH)-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000049) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000027 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000027 SCANS=104 1840.2378 1961.0 1822.2272 493.0 1760.2714 493.0 1742.2609 493.0 1612.0288 655.0 1596.0339 1689.0 1578.0234 1253.0 1516.0676 818.0 1514.052 1390.0 1498.057 1143.0 1367.825 1280.0 1349.8144 818.0 1287.8587 1170.0 1269.8481 1988.0 1188.8266 325.0 1061.6654 1609.0 1043.6548 1636.0 960.6177 493.0 900.5966 493.0 799.451 1201.0 752.435 493.0 734.4244 1825.0 710.4244 493.0 490.2206 818.0 466.2206 493.0 448.21 818.0 430.1995 655.0 412.1889 655.0 332.2226 655.0 176.9354 2559.0 158.9248 10000.0 96.9691 2014.0 78.9585 5066.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000028 PEPMASS=1702.2296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C13:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000060) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000028 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000028 SCANS=105 1702.2296 215.0 1474.0207 236.0 1458.0257 378.0 1229.8168 1083.0 1188.7903 279.0 1035.6498 1623.0 1017.6392 4877.0 994.6232 426.0 976.6126 1061.0 817.4616 2486.0 708.4088 2239.0 690.3982 10000.0 648.3877 294.0 490.2206 3542.0 448.21 389.0 430.1995 673.0 96.9691 2575.0 78.9585 6705.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000029 PEPMASS=1702.2296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C13:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000071) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000029 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000029 SCANS=106 1702.2296 187.0 1458.0257 257.0 1243.8325 1165.0 1035.6498 2195.0 1017.6392 5323.0 994.6232 328.0 976.6126 1110.0 916.5915 272.0 817.4616 1630.0 708.4088 2286.0 690.3982 10000.0 630.3771 328.0 490.2206 4122.0 448.21 363.0 430.1995 530.0 96.9691 3557.0 78.9585 8350.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002A PEPMASS=1459.8724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C13:0_(OH)-P]|L2D (LMPTD00000055) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002A SCANS=107 1459.8724 2102.0 1441.8618 751.0 1361.8955 1616.0 1191.7648 789.0 1173.7542 1241.0 1131.7073 527.0 961.5766 751.0 943.566 1946.0 892.5187 637.0 832.4976 558.0 743.3884 1089.0 740.3986 1195.0 722.388 2253.0 680.3775 789.0 662.3669 2064.0 620.3564 413.0 602.3458 376.0 522.2104 520.0 462.1893 1051.0 420.1787 401.0 402.1682 971.0 384.1576 413.0 176.9354 3118.0 158.9248 10000.0 96.9691 2367.0 78.9585 4757.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002B PEPMASS=1576.9149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-PAra4N]|L2D (LMPTD00000086) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002B SCANS=108 1576.9149 261.0 1558.9044 252.0 1445.8567 10000.0 1427.8461 731.0 1365.8904 341.0 1347.8798 2297.0 1177.7491 911.0 1159.7386 1247.0 943.566 875.0 910.5293 175.0 892.5187 636.0 850.5082 181.0 832.4976 175.0 743.3884 433.0 740.3986 454.0 722.388 828.0 680.3775 292.0 662.3669 565.0 654.3618 200.0 620.3564 209.0 602.3458 202.0 522.2104 175.0 462.1893 596.0 402.1682 243.0 228.0273 104.0 210.0167 863.0 176.9354 1075.0 158.9248 2772.0 96.9691 703.0 78.9585 1465.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002C PEPMASS=1053.6603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000103) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002C SCANS=109 1053.6603 2657.0 1035.6498 1423.0 853.4827 117.0 768.4299 10000.0 750.4194 50.0 708.4088 2838.0 666.3982 92.0 648.3877 163.0 630.3771 27.0 568.2523 940.0 508.2312 641.0 466.2206 46.0 448.21 139.0 430.1995 37.0 368.2437 18.0 350.2331 27.0 96.9691 1385.0 78.9585 5380.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002D PEPMASS=1904.2092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-di-phosphoryl C1-mono-phosphoryl di-glucosamine [PP-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000179) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002D SCANS=110 1904.2092 10000.0 1886.1986 742.0 1824.2429 590.0 1806.2323 2865.0 1788.2217 303.0 1726.266 505.0 1708.2554 505.0 1578.0234 775.0 1562.0285 1305.0 1544.0179 200.0 1498.057 505.0 1482.0621 303.0 1480.0465 505.0 1464.0516 303.0 1333.8195 572.0 1253.8532 757.0 1252.7981 505.0 1235.8426 303.0 1192.7769 405.0 1027.6599 505.0 964.568 405.0 926.6122 303.0 448.21 303.0 430.1995 303.0 176.9354 3134.0 158.9248 3421.0 96.9691 303.0 78.9585 505.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002E PEPMASS=1525.823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-di-phosphoryl C1-mono-phosphoryl di-glucosamine [PP-NIL/NIL-C12:0_(OH)/C12:0-C12:0_(OH)-C12:0_(OH)/C10:0_(OH)-P]|L2D (LMPTD00000202) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002E SCANS=111 1525.823 100.0 1445.8567 314.0 1427.8461 2025.0 1409.8356 562.0 1347.8798 740.0 1329.8692 931.0 1211.6736 770.0 1193.663 340.0 1131.7073 454.0 1113.6967 1064.0 925.5554 306.0 725.3778 153.0 680.3775 122.0 662.3669 297.0 572.2988 128.0 420.1787 299.0 402.1682 271.0 176.9354 9943.0 158.9248 10000.0 96.9691 621.0 78.9585 3117.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002F PEPMASS=1728.2816 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000217) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002F SCANS=112 1728.2816 1065.0 1710.2711 120.0 1500.0727 5417.0 1291.89 1105.0 1273.8794 2098.0 1204.8216 155.0 1017.6392 399.0 976.6126 5089.0 916.5915 501.0 817.4616 53.0 768.4299 5133.0 750.4194 10000.0 708.4088 1019.0 690.3982 3793.0 666.3982 71.0 648.3877 71.0 630.3771 225.0 550.2417 1140.0 490.2206 1260.0 430.1995 200.0 96.9691 967.0 78.9585 1513.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002G PEPMASS=1133.6266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-di-phosphoryl di-glucosamine [PP-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000056) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002G SCANS=113 1133.6266 2052.0 1115.6161 1032.0 1053.6603 168.0 1035.6498 2099.0 848.3962 505.0 835.4721 922.0 830.3857 544.0 788.3751 134.0 770.3646 269.0 768.4299 482.0 750.4194 890.0 728.354 168.0 708.4088 734.0 690.3982 1039.0 550.2417 316.0 528.1764 102.0 490.2206 704.0 466.2206 294.0 448.21 361.0 430.1995 168.0 176.9354 1926.0 158.9248 9509.0 96.9691 3740.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002H PEPMASS=1387.8512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000099) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002H SCANS=114 1387.8512 2715.0 1369.8407 958.0 1289.8743 2447.0 1143.6474 2819.0 1125.6368 1916.0 1063.681 1805.0 1045.6705 4045.0 1004.6439 640.0 817.4616 1275.0 736.4401 1598.0 718.4295 3087.0 710.4244 640.0 694.4295 640.0 676.419 958.0 508.2312 958.0 466.2206 1275.0 448.21 640.0 430.1995 1598.0 176.9354 4467.0 158.9248 8566.0 96.9691 3136.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002I PEPMASS=1740.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000074) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002I SCANS=115 1740.149 10000.0 1722.1384 1693.0 1642.1721 2120.0 1539.9713 2120.0 1495.9451 3993.0 1441.9944 2367.0 1415.9788 847.0 1397.9682 2120.0 1295.7675 1693.0 1215.8012 2120.0 1197.7906 2614.0 1017.6392 2188.0 999.6286 1693.0 828.5391 847.0 799.451 847.0 708.4088 1273.0 690.3982 1693.0 648.3877 847.0 630.3771 847.0 490.2206 847.0 448.21 847.0 368.2437 847.0 176.9354 3146.0 158.9248 7423.0 96.9691 1693.0 78.9585 3319.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002J PEPMASS=1716.2452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000061) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002J SCANS=116 1716.2452 1230.0 1488.0363 2210.0 1472.0414 808.0 1243.8325 10000.0 1202.8059 1118.0 1063.681 4781.0 1045.6705 9441.0 1022.6545 782.0 1004.6439 1728.0 916.5915 585.0 817.4616 1118.0 776.435 292.0 736.4401 1419.0 718.4295 4678.0 490.2206 2201.0 448.21 318.0 430.1995 335.0 96.9691 1290.0 78.9585 1788.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002K PEPMASS=1323.8798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/NIL-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000097) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002K SCANS=117 1323.8798 258.0 1305.8692 192.0 1079.676 1751.0 1038.6494 131.0 853.4827 2879.0 835.4721 5108.0 812.4561 589.0 794.4456 1583.0 752.435 131.0 734.4244 131.0 550.2417 372.0 526.2417 4045.0 508.2312 10000.0 466.2206 830.0 448.21 364.0 368.2437 192.0 350.2331 192.0 96.9691 2818.0 78.9585 4810.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002L PEPMASS=1796.2116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000153) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002L SCANS=118 1796.2116 10000.0 1778.201 448.0 1716.2452 74.0 1698.2347 852.0 1568.0026 892.0 1552.0077 3709.0 1533.9972 516.0 1472.0414 442.0 1470.0257 1191.0 1454.0308 1364.0 1323.7988 1086.0 1305.7882 212.0 1243.8325 1596.0 1225.8219 1648.0 1144.8004 83.0 1017.6392 936.0 999.6286 918.0 916.5915 289.0 799.451 175.0 710.4244 231.0 708.4088 160.0 690.3982 468.0 648.3877 236.0 630.3771 107.0 490.2206 115.0 466.2206 208.0 448.21 212.0 430.1995 186.0 332.2226 79.0 176.9354 2511.0 158.9248 3986.0 96.9691 836.0 78.9585 1294.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002M PEPMASS=1025.629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C10:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000225) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002M SCANS=119 1025.629 5749.0 1007.6184 1620.0 740.3986 10000.0 680.3775 5545.0 638.3669 325.0 620.3564 325.0 568.2523 973.0 508.2312 647.0 466.2206 325.0 448.21 325.0 96.9691 2593.0 78.9585 5829.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002N PEPMASS=1133.6266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000147) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002N SCANS=120 1133.6266 2052.0 1115.6161 1032.0 1053.6603 168.0 1035.6498 2099.0 835.4721 922.0 768.4299 482.0 750.4194 890.0 708.4088 734.0 690.3982 1039.0 666.3982 168.0 648.3877 277.0 630.3771 213.0 568.2523 311.0 508.2312 356.0 484.2312 264.0 466.2206 294.0 448.21 361.0 430.1995 168.0 176.9354 1926.0 158.9248 9509.0 96.9691 3740.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002O PEPMASS=1668.0915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0-NIL-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000210) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002O SCANS=121 1668.0915 1058.0 1650.0809 403.0 1570.1146 403.0 1467.9138 444.0 1449.9033 403.0 1387.9475 161.0 1369.9369 1219.0 1189.7855 493.0 1171.775 1188.0 1169.7593 554.0 1102.7171 161.0 989.6079 574.0 971.5973 2144.0 860.5289 323.0 800.5078 242.0 799.451 323.0 740.3986 242.0 722.388 403.0 680.3775 242.0 662.3669 836.0 648.3877 242.0 630.3771 242.0 602.3458 323.0 430.1995 323.0 332.2226 403.0 176.9354 786.0 158.9248 10000.0 96.9691 1279.0 78.9585 5136.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002P PEPMASS=2042.2286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-pyrophosphoryl-ethanolamine di-glucosamine [PPEtN-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-PPEtN]|L2D (LMPTD00000219) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002P SCANS=122 1919.2201 706.0 1901.2095 809.0 1839.2538 691.0 1821.2432 10000.0 1796.2116 1417.0 1778.201 1861.0 1760.1904 1347.0 1698.2347 350.0 1680.2241 1530.0 1675.0162 429.0 1593.0343 2651.0 1577.0394 2557.0 1552.0077 365.0 1533.9972 582.0 1531.9815 429.0 1470.0257 888.0 1454.0308 503.0 1452.0152 1041.0 1436.0203 488.0 1348.8304 459.0 1267.809 2177.0 1243.8325 2113.0 1225.8219 721.0 1207.8113 429.0 1126.7899 385.0 1039.6 982.0 898.5809 415.0 833.433 1973.0 708.4088 415.0 690.3982 888.0 466.2206 459.0 219.9776 2404.0 201.967 4013.0 176.9354 765.0 158.9248 1180.0 96.9691 365.0 78.9585 2192.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002Q PEPMASS=1353.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C10:0_(OH)-NIL]|L2D (LMPTD00000145) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002Q SCANS=123 1353.854 10000.0 1335.8434 1286.0 1183.7233 1185.0 1165.7127 2437.0 977.5715 211.0 926.5242 2358.0 908.5136 143.0 761.399 71.0 756.3935 2666.0 738.383 4878.0 696.3724 327.0 678.3618 1042.0 522.2104 1373.0 462.1893 902.0 402.1682 139.0 96.9691 405.0 78.9585 534.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002R PEPMASS=2085.5331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000216) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002R SCANS=124 2085.5331 2062.0 2067.5226 97.0 1857.3242 1580.0 1841.3293 1345.0 1613.1204 2390.0 1482.0621 137.0 1333.8642 156.0 1273.8794 202.0 1255.8688 1127.0 1047.6498 120.0 999.6286 500.0 994.6232 92.0 976.6126 605.0 708.4088 176.0 690.3982 2659.0 490.2206 668.0 430.1995 118.0 228.0273 708.0 210.0167 10000.0 96.9691 179.0 78.9585 731.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002S PEPMASS=1525.823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-di-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-PP]|L2D (LMPTD00000167) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002S SCANS=125 1525.823 100.0 1445.8567 314.0 1427.8461 2025.0 1347.8798 740.0 1177.7491 766.0 1159.7386 1636.0 1131.7073 454.0 961.5766 334.0 943.566 1190.0 850.5082 102.0 832.4976 145.0 772.4765 94.0 743.3884 462.0 734.3282 173.0 680.3775 122.0 662.3669 297.0 636.3513 202.0 620.3564 141.0 602.3458 181.0 420.1787 299.0 402.1682 271.0 384.1576 112.0 176.9354 9943.0 158.9248 10000.0 96.9691 621.0 78.9585 3117.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002T PEPMASS=1726.1333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C13:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000192) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002T SCANS=126 1726.1333 7734.0 1708.1228 1160.0 1628.1564 1160.0 1511.94 462.0 1509.9608 3883.0 1491.9502 617.0 1429.9944 656.0 1413.9631 695.0 1411.9839 1855.0 1295.7675 1506.0 1277.7569 380.0 1215.8012 1855.0 1197.7906 2239.0 1017.6392 1544.0 999.6286 1428.0 888.5602 462.0 799.451 487.0 708.4088 311.0 690.3982 733.0 682.3931 375.0 648.3877 444.0 466.2206 440.0 448.21 457.0 430.1995 354.0 176.9354 3972.0 158.9248 10000.0 96.9691 1739.0 78.9585 2472.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002U PEPMASS=1443.8411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:1/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000129) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002U SCANS=127 1443.8411 523.0 1425.8305 662.0 1345.8642 919.0 1193.744 428.0 1175.7335 1694.0 1129.6916 1161.0 977.5715 580.0 959.5609 2111.0 908.5136 363.0 890.5031 574.0 848.4925 316.0 830.482 275.0 743.3884 1500.0 738.383 844.0 696.3724 289.0 678.3618 767.0 654.3618 322.0 636.3513 316.0 618.3407 363.0 522.2104 628.0 462.1893 757.0 420.1787 516.0 402.1682 574.0 384.1576 316.0 176.9354 2030.0 158.9248 10000.0 96.9691 2077.0 78.9585 4206.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002V PEPMASS=1982.5062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000025) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002V SCANS=128 1982.5062 246.0 1754.2973 1914.0 1738.3024 246.0 1510.0934 6299.0 1301.9107 3331.0 1283.9002 5370.0 1230.8372 616.0 1027.6599 2592.0 1022.6545 616.0 1004.6439 3578.0 944.6228 985.0 799.451 493.0 736.4401 3085.0 718.4295 10000.0 694.4295 370.0 676.419 246.0 658.4084 370.0 490.2206 2038.0 430.1995 493.0 332.2226 246.0 96.9691 924.0 78.9585 3707.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002W PEPMASS=1518.0833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000173) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002W SCANS=129 1289.8743 527.0 1081.6916 1054.0 1063.681 1054.0 1004.6439 1581.0 944.6228 1054.0 796.4612 2982.0 778.4506 6144.0 736.4401 1581.0 718.4295 5790.0 550.2417 2635.0 490.2206 9299.0 430.1995 1581.0 96.9691 3422.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002X PEPMASS=1730.2609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C13:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000030) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002X SCANS=130 1730.2609 140.0 1502.052 569.0 1271.8638 3146.0 1216.8216 1410.0 1063.681 2788.0 1045.6705 4097.0 1008.6388 569.0 990.6283 1589.0 944.6228 421.0 817.4616 880.0 736.4401 3217.0 718.4295 10000.0 676.419 569.0 490.2206 7773.0 430.1995 709.0 96.9691 3427.0 78.9585 8941.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002Y PEPMASS=1814.3184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/C12:0-NIL]|L2D (LMPTD00000028) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002Y SCANS=131 1814.3184 1283.0 1614.1408 3717.0 1598.1459 1445.0 1397.9682 10000.0 1217.8168 5542.0 1199.8062 8618.0 1146.7433 2852.0 999.6286 3493.0 966.5919 772.0 948.5813 1700.0 888.5602 772.0 799.451 511.0 708.4088 4228.0 690.3982 5318.0 648.3877 254.0 490.2206 772.0 448.21 254.0 96.9691 772.0 78.9585 772.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000002Z PEPMASS=1570.0183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000228) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000002Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000002Z SCANS=132 1570.0183 424.0 1552.0077 400.0 1472.0414 412.0 1341.8094 424.0 1323.7988 250.0 1243.8325 726.0 1186.811 150.0 1035.6498 964.0 1017.6392 2163.0 976.6126 250.0 916.5915 150.0 817.4616 838.0 768.4299 150.0 750.4194 1000.0 708.4088 200.0 690.3982 1300.0 630.3771 375.0 550.2417 250.0 490.2206 863.0 484.2312 400.0 448.21 451.0 430.1995 750.0 412.1889 250.0 176.9354 2200.0 158.9248 10000.0 96.9691 3774.0 78.9585 8788.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000030 PEPMASS=1179.7648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000188) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000030 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000030 SCANS=133 1179.7648 10000.0 1161.7542 915.0 979.5872 4345.0 779.4095 1221.0 740.3986 3896.0 680.3775 1850.0 638.3669 215.0 620.3564 108.0 602.3458 215.0 540.221 539.0 438.1893 108.0 420.1787 215.0 96.9691 1293.0 78.9585 2478.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000031 PEPMASS=2062.4725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-P]|L2D (LMPTD00000195) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000031 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000031 SCANS=134 2062.4725 3765.0 2044.462 549.0 1982.5062 273.0 1964.4956 549.0 1834.2636 1097.0 1818.2687 1541.0 1816.253 549.0 1800.2581 273.0 1754.2973 273.0 1738.3024 549.0 1736.2867 1097.0 1720.2918 549.0 1590.0598 1097.0 1572.0492 549.0 1510.0934 1370.0 1492.0829 549.0 1283.9002 1097.0 1265.8896 549.0 1235.8426 1097.0 1027.6599 549.0 781.4404 549.0 736.4401 549.0 718.4295 549.0 676.419 822.0 658.4084 549.0 490.2206 549.0 430.1995 549.0 176.9354 1097.0 158.9248 10000.0 96.9691 549.0 78.9585 1472.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000032 PEPMASS=1488.0363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0_(OH)-C14:0_(OH)/C12:0-NIL-C14:1/NIL-NIL]|L2D (LMPTD00000151) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000032 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000032 SCANS=135 1488.0363 2045.0 1243.8325 6818.0 1202.8059 1109.0 1035.6498 2287.0 1017.6392 8120.0 976.6126 2142.0 916.5915 579.0 817.4616 964.0 768.4299 1253.0 750.4194 4649.0 708.4088 1928.0 690.3982 10000.0 648.3877 579.0 630.3771 386.0 550.2417 579.0 490.2206 4552.0 448.21 579.0 430.1995 964.0 96.9691 3953.0 78.9585 3444.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000033 PEPMASS=1854.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0_(OH)-C12:0_(OH)-C14:0_(OH)/C10:0-P]|L2D (LMPTD00000161) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000033 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000033 SCANS=136 1854.217 10000.0 1836.2065 405.0 1774.2507 119.0 1756.2402 724.0 1654.0394 690.0 1638.0445 2613.0 1620.0339 352.0 1558.0782 284.0 1556.0625 596.0 1540.0676 596.0 1437.8669 486.0 1419.8563 244.0 1357.9005 582.0 1339.89 663.0 1167.7436 432.0 1159.7386 284.0 1141.728 146.0 987.5922 173.0 969.5817 197.0 876.5238 148.0 836.5289 118.0 678.3618 200.0 636.3513 106.0 176.9354 695.0 158.9248 2823.0 96.9691 252.0 78.9585 629.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000034 PEPMASS=1632.1513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000232) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000034 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000034 SCANS=137 1632.1513 341.0 1431.9737 571.0 1415.9788 944.0 1215.8012 2396.0 1035.6498 1577.0 1017.6392 3711.0 966.5919 341.0 948.5813 1248.0 888.5602 341.0 817.4616 1403.0 748.4037 341.0 708.4088 1905.0 690.3982 7592.0 648.3877 341.0 630.3771 341.0 532.2312 341.0 490.2206 9683.0 448.21 341.0 430.1995 3364.0 96.9691 3296.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000035 PEPMASS=2005.2569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-phosphoryl di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000162) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000035 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000035 SCANS=138 2005.2569 1939.0 1925.2906 1381.0 1907.28 7442.0 1882.2484 4223.0 1864.2378 4223.0 1846.2272 1198.0 1789.0843 832.0 1784.2714 1137.0 1766.2609 924.0 1709.118 1360.0 1707.1024 3563.0 1691.1074 3492.0 1666.0758 2386.0 1664.0602 924.0 1648.0652 3188.0 1646.0496 1056.0 1586.1095 1036.0 1584.0938 2234.0 1568.0989 1492.0 1566.0833 1208.0 1508.9404 1066.0 1490.9298 1036.0 1465.8982 1178.0 1447.8876 1948.0 1385.9318 4782.0 1367.9213 2680.0 1349.9107 1168.0 1199.71 2518.0 1187.7699 1817.0 1169.7593 2619.0 969.5817 1299.0 678.3618 1482.0 490.2206 1320.0 430.1995 1056.0 219.9776 4497.0 201.967 7178.0 176.9354 2497.0 158.9248 9005.0 96.9691 2731.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000036 PEPMASS=1875.3348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000170) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000036 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000036 SCANS=139 1875.3348 652.0 1647.1258 723.0 1631.1309 1095.0 1402.922 1748.0 1361.8955 93.0 1271.8638 93.0 1075.681 93.0 1063.681 280.0 1045.6705 1188.0 1004.6439 467.0 944.6228 93.0 926.6122 93.0 825.4878 93.0 817.4616 93.0 736.4401 187.0 718.4295 3170.0 490.2206 793.0 228.0273 816.0 210.0167 10000.0 96.9691 373.0 78.9585 1119.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000037 PEPMASS=1331.7886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000127) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000037 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000037 SCANS=140 1331.7886 10000.0 1313.7781 555.0 1251.8223 111.0 1233.8117 1807.0 1115.6161 2445.0 1097.6055 1084.0 1035.6498 1139.0 1017.6392 2445.0 966.5919 111.0 948.5813 555.0 817.4616 917.0 708.4088 1612.0 690.3982 749.0 682.3931 222.0 666.3982 222.0 648.3877 222.0 630.3771 222.0 508.2312 222.0 466.2206 333.0 448.21 333.0 430.1995 222.0 176.9354 1444.0 158.9248 3779.0 96.9691 1388.0 78.9585 2278.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000038 PEPMASS=1195.7597 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000003) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000038 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000038 SCANS=141 1195.7597 678.0 979.5872 535.0 779.4095 1900.0 740.3986 321.0 680.3775 214.0 540.221 321.0 480.1999 214.0 438.1893 107.0 420.1787 107.0 402.1682 214.0 96.9691 2542.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000039 PEPMASS=1347.7835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000178) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000039 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000039 SCANS=142 1347.7835 8000.0 1267.8172 1602.0 1249.8066 4797.0 1131.611 6398.0 1113.6004 4797.0 1051.6447 4797.0 1033.6341 6398.0 982.5868 1602.0 817.4616 1602.0 766.4143 1602.0 706.3931 3203.0 682.3931 4797.0 664.3826 1602.0 508.2312 1602.0 448.21 3203.0 430.1995 1602.0 368.2437 1602.0 350.2331 1602.0 176.9354 8000.0 158.9248 10000.0 96.9691 3203.0 78.9585 6398.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003A PEPMASS=1838.2221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0-C12:0_(OH)-C14:0_(OH)/C10:0-P]|L2D (LMPTD00000184) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003A SCANS=143 1838.2221 10000.0 1820.2116 723.0 1758.2558 221.0 1740.2452 1379.0 1638.0445 1559.0 1622.0496 3682.0 1620.0339 221.0 1604.039 604.0 1542.0833 404.0 1540.0676 1702.0 1524.0727 1208.0 1421.872 1086.0 1403.8614 453.0 1341.9056 1147.0 1323.8951 906.0 1151.7487 836.0 1143.7436 575.0 1125.7331 282.0 971.5973 412.0 953.5868 462.0 860.5289 221.0 836.5289 212.0 662.3669 351.0 620.3564 462.0 602.3458 311.0 176.9354 1025.0 158.9248 3319.0 96.9691 343.0 78.9585 755.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003B PEPMASS=1509.8281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-di-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-PP]|L2D (LMPTD00000033) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003B SCANS=144 1411.8512 161.0 1331.8849 84.0 1161.7542 285.0 1143.7436 888.0 1131.7073 169.0 961.5766 282.0 943.566 935.0 832.4976 102.0 743.3884 455.0 718.3332 67.0 680.3775 129.0 662.3669 332.0 620.3564 223.0 602.3458 161.0 462.1893 225.0 420.1787 254.0 402.1682 373.0 384.1576 148.0 304.1913 56.0 176.9354 6566.0 158.9248 10000.0 96.9691 861.0 78.9585 3809.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003C PEPMASS=1998.5011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0_(OH)-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000105) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003C SCANS=145 1998.5011 1002.0 1770.2922 3940.0 1754.2973 750.0 1526.0883 7873.0 1317.9056 3688.0 1299.8951 10000.0 1246.8321 1316.0 1043.6548 4124.0 1038.6494 750.0 1020.6388 1997.0 960.6177 750.0 799.451 1316.0 776.435 1002.0 752.435 1936.0 734.4244 7437.0 692.4139 497.0 674.4033 497.0 490.2206 3940.0 448.21 497.0 430.1995 1002.0 332.2226 497.0 96.9691 750.0 78.9585 2441.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003D PEPMASS=1534.0782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/NIL-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000186) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003D SCANS=146 1534.0782 432.0 1305.8692 2705.0 1289.8743 508.0 1061.6654 8825.0 1020.6388 1530.0 853.4827 4629.0 835.4721 8743.0 812.4561 1727.0 794.4456 3022.0 734.4244 508.0 692.4139 311.0 550.2417 197.0 526.2417 5060.0 508.2312 10000.0 466.2206 432.0 448.21 311.0 368.2437 197.0 350.2331 197.0 96.9691 2470.0 78.9585 5333.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003E PEPMASS=853.4827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A di-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/NIL-NIL-C14:1/NIL-NIL]|L2D (LMPTD00000041) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003E SCANS=147 853.4827 1016.0 835.4721 357.0 526.2417 2924.0 508.2312 178.0 466.2206 268.0 448.21 268.0 96.9691 1953.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003F PEPMASS=1335.8798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C11:0-NIL]|L2D (LMPTD00000018) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003F SCANS=148 1335.8798 6809.0 1317.8692 1848.0 1165.7491 3663.0 1147.7386 5060.0 961.5766 550.0 910.5293 2350.0 740.3986 5462.0 722.388 10000.0 680.3775 1094.0 662.3669 4305.0 522.2104 1221.0 462.1893 1334.0 402.1682 473.0 96.9691 974.0 78.9585 1673.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003G PEPMASS=1459.8724 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C11:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000130) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003G SCANS=149 1459.8724 2102.0 1441.8618 751.0 1361.8955 1616.0 1177.7491 744.0 1159.7386 1043.0 1145.7229 675.0 961.5766 751.0 943.566 1946.0 906.5344 789.0 846.5132 326.0 743.3884 1089.0 740.3986 1195.0 722.388 2253.0 680.3775 789.0 662.3669 2064.0 620.3564 413.0 602.3458 376.0 522.2104 520.0 462.1893 1051.0 420.1787 401.0 402.1682 971.0 384.1576 413.0 176.9354 3118.0 158.9248 10000.0 96.9691 2367.0 78.9585 4757.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003H PEPMASS=1337.8591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C10:0_(OH)/C12:0-NIL-C10:0_(OH)/C14:0_(OH)-NIL]|L2D (LMPTD00000148) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003H SCANS=150 1337.8591 5594.0 1319.8485 1407.0 1167.7284 1863.0 1149.7178 3182.0 882.498 5080.0 864.4874 367.0 822.4769 148.0 712.3673 5582.0 694.3568 10000.0 652.3462 497.0 634.3356 2413.0 494.1791 189.0 434.158 260.0 96.9691 556.0 78.9585 1082.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003I PEPMASS=2017.2933 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-phosphoryl di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000024) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003I SCANS=151 2017.2933 2582.0 1999.2827 1721.0 1919.3164 10000.0 1894.2847 4619.0 1876.2742 3442.0 1801.1207 861.0 1783.1102 1721.0 1721.1544 1721.0 1719.1387 2582.0 1703.1438 2582.0 1694.1071 861.0 1676.0965 1721.0 1660.1016 2582.0 1658.086 861.0 1598.1459 1721.0 1596.1302 1721.0 1580.1353 861.0 1578.1196 1721.0 1562.1247 1721.0 1520.9768 861.0 1477.9346 1721.0 1459.924 2582.0 1397.9682 3442.0 1379.9577 1721.0 1211.7464 2582.0 1199.8062 2582.0 1181.7957 2582.0 1151.7252 1721.0 1070.7273 1721.0 1011.5687 1721.0 981.618 1721.0 870.5496 1721.0 781.4404 2582.0 690.3982 2582.0 630.3771 1721.0 412.1889 1721.0 219.9776 1721.0 201.967 4303.0 176.9354 2582.0 158.9248 5054.0 78.9585 4303.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003J PEPMASS=1445.8567 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000100) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003J SCANS=152 1445.8567 5102.0 1427.8461 800.0 1365.8904 150.0 1347.8798 2720.0 1177.7491 1147.0 1159.7386 1838.0 1131.7073 834.0 961.5766 1089.0 943.566 2226.0 910.5293 150.0 892.5187 1181.0 850.5082 262.0 832.4976 320.0 743.3884 1283.0 740.3986 861.0 722.388 2158.0 680.3775 551.0 662.3669 2369.0 654.3618 347.0 620.3564 306.0 602.3458 395.0 522.2104 504.0 462.1893 1031.0 420.1787 279.0 402.1682 905.0 384.1576 334.0 176.9354 2927.0 158.9248 10000.0 96.9691 2587.0 78.9585 7747.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003K PEPMASS=1053.6603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000103) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003K SCANS=153 1053.6603 3836.0 1035.6498 1897.0 853.4827 473.0 768.4299 10000.0 708.4088 2370.0 648.3877 396.0 568.2523 950.0 508.2312 1424.0 96.9691 1424.0 78.9585 1897.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003L PEPMASS=1518.0833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000173) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003L SCANS=154 1518.0833 474.0 1500.0727 70.0 1289.8743 3897.0 1232.8529 135.0 1081.6916 696.0 1063.681 1792.0 1004.6439 3922.0 944.6228 283.0 835.4721 213.0 796.4612 4663.0 778.4506 10000.0 736.4401 1174.0 718.4295 4311.0 676.419 117.0 658.4084 265.0 550.2417 1627.0 490.2206 2392.0 448.21 196.0 430.1995 487.0 350.2331 117.0 96.9691 1174.0 78.9585 2288.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003M PEPMASS=2033.2882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-phosphoryl di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000022) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003M SCANS=155 2033.2882 2572.0 2015.2776 703.0 1953.3218 1042.0 1935.3113 7643.0 1910.2796 4442.0 1892.2691 4177.0 1874.2585 703.0 1817.1156 976.0 1812.3028 1299.0 1794.2922 827.0 1737.1493 1141.0 1735.1336 3069.0 1719.1387 3011.0 1710.102 744.0 1694.1071 2556.0 1692.0914 778.0 1676.0965 2523.0 1674.0809 819.0 1614.1408 778.0 1612.1251 2415.0 1596.1302 1315.0 1594.1146 1026.0 1518.9611 1216.0 1493.9295 1199.0 1475.9189 1315.0 1413.9631 4574.0 1395.9526 1985.0 1377.942 959.0 1227.7413 2316.0 1215.8012 1803.0 1197.7906 2341.0 1167.7202 1034.0 1027.5636 827.0 997.613 1158.0 904.5551 687.0 886.5446 868.0 706.3931 1439.0 490.2206 968.0 430.1995 1514.0 219.9776 4351.0 201.967 7750.0 176.9354 1654.0 158.9248 10000.0 96.9691 1406.0 78.9585 8925.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003N PEPMASS=1377.9268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C14:0-NIL]|L2D (LMPTD00000001) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003N SCANS=156 1377.9268 294.0 1359.9162 275.0 1189.7855 665.0 961.5766 535.0 910.5293 342.0 892.5187 342.0 761.399 275.0 740.3986 4395.0 722.388 10000.0 680.3775 2043.0 662.3669 6728.0 620.3564 371.0 602.3458 438.0 522.2104 2222.0 462.1893 3210.0 402.1682 940.0 304.1913 294.0 96.9691 2236.0 78.9585 4766.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003O PEPMASS=1359.8199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000120) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003O SCANS=157 1359.8199 10000.0 1341.8094 461.0 1261.843 1243.0 1115.6161 2167.0 1097.6055 461.0 1035.6498 846.0 1017.6392 1334.0 994.6232 154.0 817.4616 461.0 710.4244 308.0 708.4088 308.0 690.3982 461.0 666.3982 154.0 648.3877 154.0 630.3771 154.0 466.2206 308.0 448.21 308.0 176.9354 615.0 158.9248 1192.0 96.9691 615.0 78.9585 461.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003P PEPMASS=1279.8536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000158) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003P SCANS=158 1279.8536 4577.0 1261.843 707.0 1053.6603 956.0 1035.6498 10000.0 994.6232 2555.0 976.6126 227.0 934.6021 53.0 835.4721 547.0 768.4299 3209.0 750.4194 5917.0 708.4088 3564.0 690.3982 1702.0 666.3982 113.0 648.3877 163.0 630.3771 100.0 550.2417 533.0 490.2206 512.0 448.21 156.0 430.1995 139.0 350.2331 85.0 96.9691 896.0 78.9585 1673.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003Q PEPMASS=1955.3011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000204) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003Q SCANS=159 1955.3011 90.0 1824.2429 4352.0 1806.2323 930.0 1744.2765 333.0 1726.266 834.0 1596.0339 1144.0 1580.039 3557.0 1578.0234 287.0 1562.0285 1673.0 1516.0676 457.0 1500.0727 710.0 1498.057 1939.0 1482.0621 2734.0 1351.8301 2097.0 1333.8195 620.0 1271.8638 4651.0 1253.8532 4352.0 1172.8317 225.0 1045.6705 3038.0 1027.6599 2762.0 1004.6439 321.0 944.6228 750.0 799.451 722.0 736.4401 603.0 718.4295 1753.0 710.4244 372.0 676.419 598.0 658.4084 366.0 490.2206 513.0 466.2206 699.0 448.21 547.0 430.1995 501.0 332.2226 271.0 210.0167 891.0 176.9354 4014.0 158.9248 10000.0 96.9691 2035.0 78.9585 4436.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003R PEPMASS=1712.1177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000185) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003R SCANS=160 1712.1177 10000.0 1694.1071 344.0 1632.1513 138.0 1614.1408 669.0 1511.94 982.0 1495.9451 3035.0 1493.9295 138.0 1477.9346 522.0 1415.9788 394.0 1413.9631 1073.0 1397.9682 1310.0 1295.7675 831.0 1277.7569 415.0 1215.8012 1526.0 1197.7906 1868.0 1088.7378 140.0 1017.6392 971.0 999.6286 1118.0 888.5602 273.0 799.451 361.0 708.4088 244.0 690.3982 681.0 682.3931 178.0 648.3877 377.0 630.3771 180.0 490.2206 299.0 466.2206 344.0 448.21 261.0 430.1995 244.0 412.1889 157.0 332.2226 123.0 176.9354 2413.0 158.9248 5114.0 96.9691 1077.0 78.9585 2005.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003S PEPMASS=1955.3011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=[Ambiguous Annotation, See Library] Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000204) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003S SCANS=161 1955.3011 1267.0 1937.2906 2520.0 1824.2429 8937.0 1806.2323 1267.0 1744.2765 1267.0 1726.266 2520.0 1596.0339 3786.0 1580.039 6308.0 1578.0234 1267.0 1562.0285 2520.0 1516.0676 1267.0 1500.0727 3786.0 1498.057 6308.0 1482.0621 3786.0 1441.0356 1267.0 1351.8301 5054.0 1333.8195 1267.0 1271.8638 8624.0 1253.8532 5054.0 1045.6705 2520.0 1027.6599 3786.0 1004.6439 1267.0 944.6228 2520.0 718.4295 2520.0 210.0167 2520.0 176.9354 2520.0 158.9248 10000.0 96.9691 3786.0 78.9585 3786.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003T PEPMASS=1279.8536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000158) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003T SCANS=162 1279.8536 79.0 1261.843 64.0 1053.6603 193.0 1035.6498 2030.0 994.6232 553.0 976.6126 138.0 835.4721 479.0 768.4299 4916.0 750.4194 10000.0 708.4088 6171.0 690.3982 7756.0 666.3982 128.0 648.3877 375.0 630.3771 366.0 550.2417 2386.0 490.2206 4629.0 448.21 488.0 430.1995 1250.0 350.2331 113.0 332.2226 54.0 96.9691 4051.0 78.9585 9684.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003U PEPMASS=1485.9244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000048) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003U SCANS=163 1485.9244 5115.0 1467.9138 1664.0 1387.9475 1689.0 1285.7468 1814.0 1267.7362 819.0 1187.7699 1611.0 1102.7171 819.0 1007.6184 1406.0 989.6079 3043.0 920.55 612.0 800.5078 408.0 740.3986 408.0 722.388 1025.0 680.3775 612.0 662.3669 819.0 620.3564 612.0 602.3458 408.0 490.2206 408.0 484.2312 819.0 466.2206 408.0 448.21 408.0 430.1995 408.0 158.9248 10000.0 96.9691 3784.0 78.9585 6498.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003V PEPMASS=1490.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000203) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003V SCANS=164 1490.052 342.0 1472.0414 158.0 1261.843 3393.0 1204.8216 51.0 1053.6603 808.0 1035.6498 1962.0 976.6126 3342.0 916.5915 235.0 835.4721 94.0 768.4299 4359.0 750.4194 10000.0 708.4088 1338.0 690.3982 5679.0 666.3982 38.0 648.3877 64.0 630.3771 308.0 550.2417 1517.0 490.2206 2803.0 448.21 114.0 430.1995 735.0 350.2331 64.0 332.2226 38.0 96.9691 1607.0 78.9585 3286.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003W PEPMASS=1496.9486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000181) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003W SCANS=165 1496.9486 4475.0 1478.938 1001.0 1177.7491 345.0 1041.5875 2323.0 1023.577 174.0 981.5664 174.0 963.5558 174.0 961.5766 174.0 910.5293 174.0 751.4146 174.0 740.3986 821.0 733.404 174.0 722.388 6511.0 680.3775 466.0 662.3669 6303.0 522.2104 1374.0 462.1893 1660.0 402.1682 432.0 228.0273 1648.0 210.0167 10000.0 96.9691 1079.0 78.9585 2317.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003X PEPMASS=1927.2698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000141) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003X SCANS=166 1927.2698 154.0 1909.2592 229.0 1796.2116 10000.0 1778.201 176.0 1716.2452 248.0 1698.2347 571.0 1568.0026 571.0 1552.0077 2237.0 1533.9972 142.0 1488.0363 86.0 1472.0414 290.0 1470.0257 645.0 1454.0308 559.0 1323.7988 379.0 1305.7882 64.0 1243.8325 595.0 1225.8219 419.0 1017.6392 246.0 999.6286 178.0 916.5915 66.0 710.4244 132.0 690.3982 74.0 648.3877 46.0 466.2206 62.0 448.21 52.0 430.1995 46.0 210.0167 78.0 176.9354 272.0 158.9248 549.0 96.9691 110.0 78.9585 150.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003Y PEPMASS=1333.9005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C16:1-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000155) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003Y SCANS=167 1333.9005 688.0 1315.89 461.0 1107.7073 688.0 1089.6967 2874.0 1048.6702 1580.0 1030.6596 461.0 835.4721 919.0 822.4769 2644.0 804.4663 4826.0 762.4557 5835.0 744.4452 3676.0 720.4452 461.0 702.4346 461.0 684.424 231.0 550.2417 919.0 490.2206 2241.0 448.21 919.0 430.1995 919.0 332.2226 231.0 96.9691 1521.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000003Z PEPMASS=1462.0207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000131) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000003Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000003Z SCANS=168 1462.0207 354.0 1261.843 3465.0 1053.6603 747.0 1035.6498 1646.0 976.6126 4213.0 916.5915 234.0 835.4721 120.0 768.4299 4714.0 750.4194 10000.0 708.4088 1673.0 690.3982 7368.0 648.3877 354.0 630.3771 234.0 550.2417 1673.0 490.2206 2965.0 430.1995 469.0 96.9691 1717.0 78.9585 4153.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000040 PEPMASS=1866.2534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C12:0_(OH)/C12:0-C12:0_(OH)-C12:0_(OH)/C14:0-P]|L2D (LMPTD00000051) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000040 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000040 SCANS=169 1866.2534 10000.0 1848.2429 354.0 1786.2871 120.0 1768.2765 538.0 1666.0758 993.0 1650.0809 1689.0 1648.0652 120.0 1632.0703 247.0 1586.1095 91.0 1570.1146 234.0 1568.0989 865.0 1552.104 437.0 1449.9033 689.0 1431.8927 304.0 1369.9369 1097.0 1351.9264 733.0 1171.775 429.0 1153.7644 361.0 943.566 120.0 864.5602 188.0 860.5289 267.0 800.5078 120.0 680.3775 151.0 662.3669 405.0 648.3877 192.0 630.3771 151.0 620.3564 151.0 462.1893 120.0 176.9354 850.0 158.9248 2810.0 96.9691 350.0 78.9585 842.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000041 PEPMASS=1279.8536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000221) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000041 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000041 SCANS=170 1279.8536 1093.0 1261.843 314.0 1035.6498 6041.0 994.6232 10000.0 976.6126 973.0 835.4721 537.0 794.4456 679.0 708.4088 5514.0 690.3982 61.0 666.3982 543.0 648.3877 450.0 630.3771 36.0 550.2417 84.0 508.2312 679.0 466.2206 84.0 448.21 225.0 430.1995 39.0 350.2331 61.0 96.9691 1206.0 78.9585 2274.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000042 PEPMASS=1598.0496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000200) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000042 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000042 SCANS=171 1598.0496 10000.0 1580.039 1021.0 1518.0833 171.0 1500.0727 1560.0 1369.8407 1447.0 1351.8301 531.0 1289.8743 254.0 1271.8638 1661.0 1214.8423 254.0 1063.681 823.0 1045.6705 1604.0 1004.6439 426.0 817.4616 561.0 796.4612 632.0 778.4506 688.0 736.4401 254.0 718.4295 710.0 676.419 340.0 658.4084 254.0 550.2417 254.0 490.2206 340.0 484.2312 254.0 448.21 531.0 430.1995 340.0 412.1889 254.0 176.9354 2285.0 158.9248 4938.0 96.9691 2596.0 78.9585 2682.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000043 PEPMASS=1275.726 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-di-phosphoryl di-glucosamine [PP-NIL/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000084) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000043 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000043 SCANS=172 1275.726 3038.0 1257.7155 1470.0 1195.7597 589.0 1177.7491 4070.0 961.5766 1767.0 820.365 1767.0 802.3544 1641.0 761.399 1470.0 742.3332 1178.0 740.3986 589.0 722.388 1470.0 680.3775 1178.0 662.3669 1938.0 522.2104 589.0 482.1345 589.0 462.1893 1839.0 438.1893 881.0 402.1682 589.0 176.9354 1470.0 158.9248 9119.0 96.9691 4927.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000044 PEPMASS=2156.2967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-pyrophosphoryl-ethanolamine di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-PPEtN]|L2D (LMPTD00000183) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000044 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000044 SCANS=173 2156.2967 773.0 2033.2882 2293.0 2015.2776 1476.0 1953.3218 773.0 1935.3113 10000.0 1910.2796 1714.0 1892.2691 1231.0 1874.2585 773.0 1812.3028 578.0 1794.2922 967.0 1737.1493 1162.0 1735.1336 3215.0 1719.1387 3215.0 1710.102 578.0 1694.1071 578.0 1676.0965 773.0 1674.0809 773.0 1658.086 773.0 1612.1251 1137.0 1594.1146 773.0 1578.1196 578.0 1536.9717 578.0 1518.9611 1520.0 1475.9189 578.0 1413.9631 2588.0 1395.9526 773.0 1377.942 773.0 1227.7413 1789.0 1215.8012 578.0 1197.7906 1451.0 997.613 1621.0 987.5687 1714.0 904.5551 773.0 706.3931 967.0 490.2206 773.0 219.9776 1789.0 201.967 4177.0 176.9354 578.0 158.9248 1960.0 78.9585 4931.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000045 PEPMASS=1968.4906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C15:0-NIL]|L2D (LMPTD00000212) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000045 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000045 SCANS=174 1968.4906 2632.0 1740.2816 6437.0 1724.2867 1310.0 1496.0778 10000.0 1287.8951 2592.0 1269.8845 3379.0 1230.8372 764.0 1027.6599 1046.0 1022.6545 459.0 1004.6439 861.0 944.6228 310.0 736.4401 902.0 718.4295 1259.0 490.2206 540.0 332.2226 236.0 96.9691 287.0 78.9585 649.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000046 PEPMASS=1529.9506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000168) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000046 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000046 SCANS=175 1529.9506 8604.0 1511.94 1217.0 1431.9737 1717.0 1329.773 1114.0 1311.7624 436.0 1231.7961 1826.0 1146.7433 263.0 1051.6447 993.0 1033.6341 2283.0 964.5762 438.0 904.5551 285.0 817.4616 1311.0 766.4143 684.0 724.4037 276.0 706.3931 487.0 664.3826 300.0 646.372 276.0 550.2417 551.0 490.2206 606.0 484.2312 333.0 448.21 530.0 430.1995 684.0 176.9354 2455.0 158.9248 10000.0 96.9691 2425.0 78.9585 6294.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000047 PEPMASS=1518.0833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000173) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000047 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000047 SCANS=176 1518.0833 2397.0 1500.0727 726.0 1289.8743 5521.0 1232.8529 363.0 1081.6916 1452.0 1063.681 3849.0 1004.6439 5883.0 944.6228 363.0 835.4721 363.0 796.4612 4069.0 778.4506 10000.0 736.4401 1452.0 718.4295 5425.0 658.4084 726.0 550.2417 3524.0 490.2206 7469.0 430.1995 1452.0 332.2226 726.0 96.9691 2760.0 78.9585 6562.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000048 PEPMASS=1307.8849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000020) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000048 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000048 SCANS=177 1307.8849 2939.0 1289.8743 137.0 1063.681 10000.0 1022.6545 1282.0 1004.6439 275.0 835.4721 687.0 736.4401 2333.0 718.4295 275.0 466.2206 137.0 430.1995 137.0 96.9691 549.0 78.9585 1121.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000049 PEPMASS=1485.9244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/NIL-P]|L2D (LMPTD00000190) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000049 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000049 SCANS=178 1485.9244 1006.0 1467.9138 737.0 1387.9475 816.0 1229.6842 662.0 1211.6736 488.0 1131.7073 1569.0 1130.7484 351.0 979.5872 1401.0 961.5766 2936.0 892.5187 297.0 832.4976 459.0 772.4765 180.0 761.399 843.0 740.3986 376.0 722.388 905.0 680.3775 260.0 662.3669 1102.0 620.3564 383.0 602.3458 418.0 522.2104 282.0 462.1893 225.0 456.1999 371.0 420.1787 336.0 402.1682 346.0 384.1576 227.0 176.9354 2012.0 158.9248 10000.0 96.9691 2237.0 78.9585 2978.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004A PEPMASS=1700.0813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0_(OH)-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000015) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004A SCANS=179 1700.0813 10000.0 1682.0707 751.0 1602.1044 1413.0 1499.9036 784.0 1483.9087 3711.0 1465.8982 802.0 1403.9424 971.0 1401.9268 1210.0 1385.9318 1957.0 1283.7311 1107.0 1265.7205 408.0 1203.7648 1634.0 1185.7542 1805.0 1058.6909 408.0 1005.6028 732.0 987.5922 1722.0 799.451 408.0 682.3931 545.0 678.3618 408.0 664.3826 408.0 636.3513 408.0 490.2206 408.0 466.2206 408.0 176.9354 4345.0 158.9248 8159.0 96.9691 1141.0 78.9585 2060.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004B PEPMASS=1261.843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:1/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000207) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004B SCANS=180 1261.843 609.0 1243.8325 307.0 1053.6603 131.0 1035.6498 563.0 976.6126 1786.0 916.5915 236.0 835.4721 96.0 768.4299 3295.0 750.4194 10000.0 708.4088 1167.0 690.3982 9120.0 666.3982 96.0 648.3877 65.0 630.3771 624.0 550.2417 2958.0 490.2206 9673.0 448.21 200.0 430.1995 2072.0 350.2331 96.0 96.9691 4502.0 78.9585 8788.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004C PEPMASS=1894.2847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000121) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004C SCANS=181 1894.2847 3222.0 1876.2742 397.0 1796.3078 459.0 1694.1071 780.0 1678.1122 1714.0 1676.0965 204.0 1660.1016 717.0 1598.1459 358.0 1596.1302 882.0 1580.1353 524.0 1477.9346 984.0 1459.924 703.0 1397.9682 2264.0 1379.9577 1254.0 1199.8062 1037.0 1181.7957 436.0 1179.78 1406.0 999.6286 1150.0 981.618 1254.0 888.5602 524.0 864.5602 204.0 828.5391 204.0 781.4404 256.0 708.4088 256.0 690.3982 1227.0 648.3877 653.0 630.3771 256.0 612.3665 358.0 490.2206 664.0 448.21 538.0 430.1995 1086.0 412.1889 256.0 176.9354 2277.0 158.9248 10000.0 96.9691 1216.0 78.9585 4489.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004D PEPMASS=1631.9823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-C10:0_(OH)-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000164) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004D SCANS=182 1631.9823 9390.0 1613.9717 2179.0 1534.0054 4484.0 1443.841 4547.0 1425.8305 1453.0 1363.8747 2179.0 1345.8642 3632.0 1175.7335 2906.0 1157.7229 1453.0 1129.6916 3632.0 1078.6443 726.0 959.5609 3632.0 941.5504 2179.0 725.3778 1453.0 696.3724 1453.0 678.3618 3632.0 600.3301 1453.0 462.1893 2179.0 420.1787 1453.0 176.9354 4547.0 158.9248 10000.0 96.9691 2906.0 78.9585 5632.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004E PEPMASS=1081.6916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000193) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004E SCANS=183 1081.6916 10000.0 1063.681 889.0 853.4827 889.0 796.4612 2556.0 736.4401 889.0 568.2523 222.0 508.2312 222.0 448.21 444.0 96.9691 185.0 78.9585 444.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004F PEPMASS=1167.7284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/NIL-NIL]|L2D (LMPTD00000106) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004F SCANS=184 1167.7284 17.0 979.5872 153.0 779.4095 112.0 740.3986 3496.0 722.388 7026.0 680.3775 2092.0 662.3669 10000.0 638.3669 95.0 620.3564 145.0 602.3458 418.0 522.2104 2312.0 462.1893 6036.0 420.1787 236.0 402.1682 1127.0 322.2018 62.0 96.9691 3586.0 78.9585 9002.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004G PEPMASS=1998.5011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0_(OH)-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000105) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004G SCANS=185 1998.5011 2480.0 1770.2922 6440.0 1754.2973 1771.0 1526.0883 10000.0 1317.9056 2659.0 1299.8951 3338.0 1246.8321 1240.0 1043.6548 1419.0 1038.6494 309.0 1020.6388 783.0 960.6177 605.0 799.451 235.0 752.435 709.0 734.4244 531.0 490.2206 869.0 96.9691 252.0 78.9585 400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004H PEPMASS=1586.0132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000230) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004H SCANS=186 1586.0132 331.0 1568.0026 123.0 1488.0363 358.0 1341.8094 499.0 1323.7988 312.0 1261.843 566.0 1243.8325 1455.0 1017.6392 1623.0 999.6286 802.0 976.6126 235.0 934.6021 94.0 916.5915 208.0 874.5809 94.0 799.451 425.0 708.4088 745.0 690.3982 2370.0 648.3877 179.0 630.3771 256.0 532.2312 171.0 490.2206 1605.0 466.2206 529.0 448.21 604.0 430.1995 726.0 412.1889 189.0 368.2437 152.0 332.2226 160.0 176.9354 3304.0 158.9248 10000.0 96.9691 3126.0 78.9585 8254.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004I PEPMASS=1866.2534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000098) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004I SCANS=187 1866.2534 10000.0 1848.2429 354.0 1786.2871 120.0 1768.2765 538.0 1666.0758 993.0 1650.0809 1689.0 1648.0652 120.0 1632.0703 247.0 1586.1095 91.0 1570.1146 234.0 1568.0989 865.0 1552.104 437.0 1449.9033 689.0 1431.8927 304.0 1369.9369 1097.0 1351.9264 733.0 1171.775 429.0 1153.7644 361.0 1151.7487 549.0 971.5973 244.0 953.5868 335.0 864.5602 188.0 860.5289 267.0 800.5078 120.0 680.3775 151.0 662.3669 405.0 648.3877 192.0 630.3771 151.0 620.3564 151.0 176.9354 850.0 158.9248 2810.0 96.9691 350.0 78.9585 842.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004J PEPMASS=1744.2765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000194) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004J SCANS=188 1744.2765 59.0 1516.0676 692.0 1500.0727 92.0 1271.8638 5143.0 1230.8372 579.0 1063.681 3461.0 1045.6705 9016.0 1022.6545 741.0 1004.6439 2061.0 944.6228 568.0 817.4616 994.0 776.435 146.0 736.4401 2839.0 718.4295 10000.0 694.4295 81.0 676.419 459.0 658.4084 308.0 532.2312 189.0 490.2206 4559.0 448.21 184.0 430.1995 1017.0 350.2331 141.0 96.9691 2585.0 78.9585 3736.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004K PEPMASS=1668.0915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-P]|L2D (LMPTD00000102) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004K SCANS=189 1668.0915 10000.0 1650.0809 1103.0 1588.1251 270.0 1570.1146 1247.0 1411.8512 1594.0 1393.8407 923.0 1313.8743 1482.0 1161.7542 1022.0 1143.7436 2067.0 1130.7484 405.0 1113.6967 833.0 961.5766 540.0 943.566 977.0 832.4976 540.0 743.3884 932.0 662.3669 675.0 638.3669 540.0 620.3564 540.0 602.3458 675.0 462.1893 405.0 402.1682 405.0 384.1576 405.0 176.9354 1234.0 158.9248 6470.0 96.9691 1045.0 78.9585 4372.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004L PEPMASS=2034.4412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-P]|L2D (LMPTD00000138) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004L SCANS=190 2034.4412 459.0 2016.4307 292.0 1806.2323 178.0 1790.2374 492.0 1788.2217 163.0 1772.2268 525.0 1708.2554 234.0 1692.2605 193.0 1562.0285 443.0 1544.0179 459.0 1482.0621 1243.0 1464.0516 391.0 1255.8688 669.0 1237.8583 409.0 1207.8113 655.0 999.6286 651.0 981.618 652.0 916.5915 306.0 856.5704 171.0 781.4404 273.0 708.4088 292.0 704.4503 256.0 690.3982 849.0 686.4397 193.0 648.3877 352.0 630.3771 267.0 490.2206 240.0 448.21 214.0 430.1995 423.0 412.1889 225.0 176.9354 1152.0 158.9248 10000.0 96.9691 767.0 78.9585 2630.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004M PEPMASS=1263.8587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-NIL/NIL-NIL]|L2D (LMPTD00000107) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004M SCANS=191 1245.8481 540.0 1035.6498 1240.0 976.6126 1860.0 916.5915 540.0 827.467 2480.0 809.4565 3486.0 768.4299 2480.0 750.4194 7440.0 708.4088 1240.0 690.3982 6820.0 630.3771 620.0 609.2788 1240.0 550.2417 3333.0 490.2206 7367.0 430.1995 1860.0 96.9691 4727.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004N PEPMASS=2072.3437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C13:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000152) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004N SCANS=192 1810.2272 10000.0 1792.2166 679.0 1730.2609 557.0 1712.2503 1691.0 1582.0183 1691.0 1566.0234 4348.0 1548.0128 748.0 1502.052 509.0 1486.057 795.0 1484.0414 1982.0 1468.0465 2100.0 1337.8144 1278.0 1289.8743 483.0 1271.8638 1495.0 1257.8481 2582.0 1239.8376 1713.0 1045.6705 1182.0 1027.6599 626.0 799.451 387.0 736.4401 387.0 718.4295 557.0 710.4244 408.0 466.2206 387.0 448.21 387.0 210.0167 1644.0 176.9354 1400.0 158.9248 4687.0 96.9691 1787.0 78.9585 1909.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004O PEPMASS=951.4596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A di-acyl C4'-di-phosphoryl di-glucosamine [PP-NIL/NIL-C14:0_(OH)/NIL-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000002) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004O SCANS=193 951.4596 3660.0 933.449 1464.0 871.4932 488.0 853.4827 4633.0 666.2292 976.0 648.2186 488.0 606.208 244.0 588.1975 244.0 586.2628 488.0 568.2523 3172.0 526.2417 976.0 508.2312 1464.0 484.2312 488.0 466.2206 488.0 448.21 488.0 176.9354 2440.0 158.9248 10000.0 96.9691 5120.0 78.9585 7804.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004P PEPMASS=2086.3594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000214) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004P SCANS=194 1955.3011 3085.0 1937.2906 934.0 1824.2429 10000.0 1806.2323 302.0 1744.2765 607.0 1726.266 1175.0 1596.0339 1063.0 1580.039 1620.0 1578.0234 302.0 1562.0285 302.0 1516.0676 302.0 1500.0727 455.0 1498.057 1645.0 1482.0621 999.0 1351.8301 607.0 1333.8195 151.0 1271.8638 988.0 1253.8532 758.0 1045.6705 607.0 1027.6599 607.0 944.6228 302.0 799.451 302.0 710.4244 455.0 466.2206 302.0 448.21 302.0 210.0167 607.0 176.9354 1705.0 158.9248 607.0 96.9691 151.0 78.9585 151.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004Q PEPMASS=1081.6916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000193) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004Q SCANS=195 1081.6916 248.0 1063.681 614.0 853.4827 44.0 796.4612 10000.0 778.4506 44.0 736.4401 4628.0 694.4295 104.0 676.419 204.0 568.2523 2023.0 508.2312 1396.0 466.2206 62.0 448.21 182.0 430.1995 60.0 350.2331 35.0 96.9691 1625.0 78.9585 4701.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004R PEPMASS=1919.2201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-phosphoryl di-glucosamine [PPEtN-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000134) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004R SCANS=196 1919.2201 10000.0 1901.2095 1121.0 1839.2538 1000.0 1821.2432 2674.0 1796.2116 7119.0 1778.201 2663.0 1760.1904 169.0 1716.2452 394.0 1698.2347 1979.0 1691.0112 491.0 1680.2241 394.0 1675.0162 394.0 1657.0057 211.0 1595.0499 128.0 1593.0343 325.0 1577.0394 702.0 1568.0026 436.0 1552.0077 1221.0 1549.9921 239.0 1533.9972 536.0 1488.0363 169.0 1472.0414 266.0 1470.0257 1761.0 1454.0308 508.0 1452.0152 183.0 1436.0203 156.0 1366.841 142.0 1323.7988 211.0 1267.809 252.0 1243.8325 986.0 1225.8219 675.0 1207.8113 311.0 1017.6392 252.0 999.6286 239.0 916.5915 142.0 690.3982 169.0 219.9776 4511.0 201.967 733.0 176.9354 661.0 158.9248 972.0 96.9691 422.0 78.9585 965.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004S PEPMASS=1097.6865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/NIL-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000126) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004S SCANS=197 1097.6865 654.0 1079.676 96.0 853.4827 10000.0 812.4561 1125.0 794.4456 128.0 568.2523 620.0 526.2417 6403.0 508.2312 128.0 484.2312 231.0 466.2206 405.0 448.21 78.0 368.2437 39.0 96.9691 1383.0 78.9585 3892.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004T PEPMASS=1211.7546 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000132) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004T SCANS=198 1211.7546 1200.0 1193.744 250.0 995.5821 2000.0 779.4095 2601.0 756.3935 1501.0 696.3724 1200.0 678.3618 250.0 618.3407 299.0 540.221 2000.0 480.1999 1200.0 438.1893 601.0 420.1787 900.0 402.1682 900.0 96.9691 2251.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004U PEPMASS=1648.1463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000109) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004U SCANS=199 1648.1463 2816.0 1447.9686 2110.0 1431.9737 4807.0 1231.7961 10000.0 1162.7382 380.0 1051.6447 2505.0 1033.6341 5677.0 982.5868 287.0 964.5762 835.0 904.5551 380.0 817.4616 3508.0 748.4037 287.0 724.4037 479.0 706.3931 2910.0 646.372 193.0 532.2312 193.0 490.2206 2050.0 448.21 573.0 430.1995 380.0 350.2331 287.0 96.9691 860.0 78.9585 2900.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004V PEPMASS=1598.0496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000200) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004V SCANS=200 1598.0496 959.0 1580.039 660.0 1518.0833 326.0 1500.0727 894.0 1369.8407 605.0 1351.8301 433.0 1289.8743 326.0 1271.8638 913.0 1214.8423 326.0 1063.681 706.0 1045.6705 1753.0 1004.6439 433.0 944.6228 326.0 817.4616 1019.0 796.4612 433.0 778.4506 1148.0 736.4401 433.0 718.4295 1195.0 676.419 544.0 658.4084 433.0 550.2417 326.0 490.2206 1212.0 448.21 433.0 430.1995 894.0 176.9354 2640.0 158.9248 10000.0 96.9691 3959.0 78.9585 7009.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004W PEPMASS=1796.2116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000153) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004W SCANS=201 1796.2116 1693.0 1778.201 300.0 1698.2347 289.0 1568.0026 327.0 1552.0077 1535.0 1533.9972 376.0 1472.0414 318.0 1470.0257 512.0 1454.0308 819.0 1323.7988 661.0 1305.7882 293.0 1243.8325 1210.0 1225.8219 1204.0 1017.6392 1186.0 999.6286 1369.0 976.6126 139.0 916.5915 395.0 856.5704 158.0 799.451 399.0 710.4244 127.0 708.4088 484.0 690.3982 1312.0 648.3877 231.0 630.3771 218.0 490.2206 688.0 466.2206 412.0 448.21 438.0 430.1995 549.0 412.1889 158.0 332.2226 166.0 176.9354 3403.0 158.9248 10000.0 96.9691 2723.0 78.9585 6015.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004X PEPMASS=1796.2116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000153) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004X SCANS=202 1796.2116 10000.0 1778.201 386.0 1716.2452 68.0 1698.2347 746.0 1568.0026 649.0 1552.0077 3515.0 1549.9921 56.0 1533.9972 418.0 1472.0414 323.0 1470.0257 851.0 1454.0308 1109.0 1323.7988 752.0 1305.7882 162.0 1243.8325 1230.0 1225.8219 1112.0 1144.8004 66.0 1017.6392 553.0 999.6286 519.0 916.5915 160.0 799.451 130.0 710.4244 153.0 708.4088 87.0 690.3982 240.0 648.3877 124.0 630.3771 76.0 490.2206 87.0 466.2206 153.0 448.21 137.0 430.1995 117.0 412.1889 55.0 332.2226 56.0 176.9354 1730.0 158.9248 3997.0 96.9691 604.0 78.9585 978.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004Y PEPMASS=1490.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000203) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004Y SCANS=203 1490.052 378.0 1472.0414 24.0 1261.843 2080.0 1204.8216 40.0 1053.6603 592.0 1035.6498 1284.0 976.6126 3239.0 916.5915 362.0 835.4721 97.0 768.4299 4563.0 750.4194 10000.0 708.4088 1292.0 690.3982 6024.0 666.3982 52.0 648.3877 80.0 630.3771 229.0 550.2417 1686.0 490.2206 2616.0 448.21 105.0 430.1995 579.0 350.2331 32.0 96.9691 1243.0 78.9585 2398.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000004Z PEPMASS=1279.8536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000221) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000004Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000004Z SCANS=204 1035.6498 218.0 994.6232 1071.0 976.6126 270.0 835.4721 104.0 794.4456 438.0 708.4088 4358.0 690.3982 171.0 666.3982 134.0 648.3877 360.0 630.3771 27.0 550.2417 363.0 508.2312 1671.0 466.2206 88.0 448.21 697.0 430.1995 60.0 368.2437 25.0 350.2331 70.0 96.9691 3033.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000050 PEPMASS=1684.0864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000021) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000050 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000050 SCANS=205 1684.0864 7905.0 1666.0758 707.0 1604.12 237.0 1586.1095 707.0 1483.9087 470.0 1467.9138 4366.0 1449.9033 1181.0 1387.9475 237.0 1385.9318 470.0 1369.9369 1181.0 1267.7362 1268.0 1249.7256 470.0 1187.7699 1534.0 1169.7593 1474.0 1060.7065 237.0 989.6079 707.0 971.5973 1504.0 860.5289 470.0 680.3775 470.0 662.3669 944.0 620.3564 470.0 602.3458 470.0 448.21 470.0 430.1995 470.0 176.9354 2388.0 158.9248 10000.0 96.9691 707.0 78.9585 2035.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000051 PEPMASS=1802.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-NIL]|L2D (LMPTD00000197) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000051 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000051 SCANS=206 1802.282 3300.0 1602.1044 4119.0 1586.1095 1646.0 1385.9318 10000.0 1205.7804 4740.0 1187.7699 7420.0 1134.7069 2473.0 987.5922 2473.0 954.5555 1646.0 936.545 2473.0 876.5238 1646.0 696.3724 1646.0 678.3618 3300.0 636.3513 1646.0 96.9691 1646.0 78.9585 1646.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000052 PEPMASS=1621.1102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000114) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000052 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000052 SCANS=207 1621.1102 1075.0 1603.0996 239.0 1392.9013 2142.0 1335.8798 398.0 1261.843 99.0 1107.6709 1922.0 1047.6498 91.0 1035.6498 385.0 768.4299 266.0 750.4194 3222.0 708.4088 148.0 690.3982 2365.0 550.2417 356.0 490.2206 610.0 430.1995 112.0 228.0273 896.0 210.0167 10000.0 96.9691 171.0 78.9585 696.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000053 PEPMASS=1513.9557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000157) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000053 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000053 SCANS=208 1513.9557 8473.0 1495.9451 1396.0 1415.9788 1693.0 1313.7781 1334.0 1295.7675 567.0 1233.8117 413.0 1215.8012 2005.0 1130.7484 321.0 1035.6498 1560.0 1017.6392 2742.0 948.5813 401.0 888.5602 472.0 817.4616 784.0 768.4299 315.0 750.4194 1084.0 708.4088 315.0 690.3982 1001.0 648.3877 348.0 630.3771 459.0 490.2206 398.0 484.2312 333.0 448.21 615.0 430.1995 561.0 412.1889 437.0 176.9354 2454.0 158.9248 10000.0 96.9691 2258.0 78.9585 4840.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000054 PEPMASS=1875.3348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000170) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000054 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000054 SCANS=209 1875.3348 417.0 1647.1258 690.0 1590.1044 152.0 1500.0727 102.0 1402.922 296.0 1361.8955 585.0 1271.8638 119.0 1075.681 72.0 1063.681 92.0 1045.6705 550.0 1022.6545 119.0 1004.6439 1559.0 817.4616 229.0 776.435 220.0 736.4401 99.0 718.4295 2336.0 532.2312 125.0 490.2206 370.0 430.1995 146.0 228.0273 622.0 210.0167 10000.0 96.9691 282.0 78.9585 934.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000055 PEPMASS=1335.8798 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C11:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000089) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000055 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000055 SCANS=210 1335.8798 10000.0 1317.8692 2715.0 1165.7491 5378.0 1147.7386 7430.0 947.5609 1451.0 896.5136 4642.0 726.383 4528.0 708.3724 7979.0 666.3618 570.0 648.3513 1492.0 522.2104 1793.0 462.1893 1959.0 402.1682 694.0 96.9691 1430.0 78.9585 2456.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000056 PEPMASS=1592.9099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-PAra4N]|L2D (LMPTD00000201) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000056 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000056 SCANS=211 1461.8516 351.0 1443.841 296.0 1363.8747 576.0 1193.744 815.0 1175.7335 1539.0 959.5609 2152.0 908.5136 570.0 866.5031 123.0 848.4925 204.0 756.3935 727.0 743.3884 2585.0 738.383 1536.0 696.3724 311.0 678.3618 1011.0 636.3513 174.0 618.3407 182.0 522.2104 861.0 462.1893 1297.0 420.1787 342.0 402.1682 915.0 384.1576 191.0 228.0273 48.0 210.0167 408.0 176.9354 1710.0 158.9248 10000.0 96.9691 2799.0 78.9585 6911.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000057 PEPMASS=1604.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C12:0_(OH)/NIL-C12:0_(OH)-C12:0_(OH)/C14:0-NIL]|L2D (LMPTD00000088) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000057 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000057 SCANS=212 1604.12 10000.0 1403.9424 9344.0 1387.9475 3964.0 1187.7699 6225.0 989.6079 4906.0 936.545 2987.0 756.3935 1479.0 738.383 3586.0 678.3618 1855.0 522.2104 1130.0 480.1999 726.0 96.9691 1605.0 78.9585 4906.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000058 PEPMASS=1796.2116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000153) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000058 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000058 SCANS=213 1796.2116 10000.0 1778.201 817.0 1698.2347 1350.0 1568.0026 1019.0 1552.0077 4843.0 1549.9921 213.0 1533.9972 872.0 1472.0414 723.0 1470.0257 1221.0 1454.0308 2018.0 1323.7988 1088.0 1305.7882 339.0 1243.8325 1169.0 1225.8219 1392.0 1017.6392 691.0 999.6286 584.0 916.5915 213.0 799.451 281.0 710.4244 304.0 690.3982 304.0 466.2206 345.0 448.21 265.0 430.1995 313.0 176.9354 2247.0 158.9248 4061.0 96.9691 668.0 78.9585 749.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000059 PEPMASS=1291.7209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C12:0_(OH)/C12:0_(OH)-C12:0_(OH)-C12:0_(OH)/NIL-P]|L2D (LMPTD00000092) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000059 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000059 SCANS=214 1291.7209 10000.0 1273.7104 1047.0 1211.7546 171.0 1193.744 1521.0 1075.5484 1421.0 1057.5378 171.0 995.5821 516.0 977.5715 1233.0 761.399 689.0 738.383 516.0 696.3724 345.0 654.3618 689.0 636.3513 171.0 522.2104 516.0 480.1999 171.0 420.1787 345.0 402.1682 171.0 176.9354 516.0 158.9248 2253.0 96.9691 345.0 78.9585 1047.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005A PEPMASS=1730.2609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C13:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000234) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005A SCANS=215 1730.2609 3265.0 1502.052 3953.0 1486.057 1141.0 1257.8481 10000.0 1216.8216 1066.0 1049.6654 3152.0 1031.6548 6818.0 1008.6388 423.0 990.6283 1172.0 930.6072 393.0 817.4616 922.0 722.4244 733.0 704.4139 2101.0 490.2206 1459.0 448.21 287.0 96.9691 1081.0 78.9585 2063.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005B PEPMASS=1726.1333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C13:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000035) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005B SCANS=216 1726.1333 7734.0 1708.1228 1160.0 1628.1564 1160.0 1525.9557 1428.0 1509.9608 3883.0 1491.9502 617.0 1429.9944 656.0 1427.9788 1467.0 1411.9839 1855.0 1309.7831 927.0 1291.7726 418.0 1229.8168 1700.0 1211.8062 1816.0 1017.6392 1544.0 999.6286 1428.0 799.451 487.0 708.4088 311.0 690.3982 733.0 682.3931 375.0 648.3877 444.0 466.2206 440.0 448.21 457.0 430.1995 354.0 176.9354 3972.0 158.9248 10000.0 96.9691 1739.0 78.9585 2472.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005C PEPMASS=1919.2201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-phosphoryl di-glucosamine [PPEtN-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000134) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005C SCANS=217 1919.2201 5339.0 1901.2095 1335.0 1839.2538 2669.0 1821.2432 1335.0 1796.2116 6673.0 1778.201 2669.0 1698.2347 1335.0 1680.2241 1335.0 1593.0343 1335.0 1577.0394 1335.0 1568.0026 1335.0 1552.0077 2669.0 1549.9921 1335.0 1533.9972 2669.0 1515.9866 1335.0 1472.0414 1335.0 1470.0257 8227.0 1454.0308 2669.0 1452.0152 1335.0 1366.841 1335.0 1348.8304 1335.0 1323.7988 2669.0 1305.7882 1335.0 1243.8325 4004.0 1225.8219 4004.0 1207.8113 2669.0 999.6286 2669.0 690.3982 2669.0 219.9776 10000.0 201.967 4004.0 176.9354 2669.0 158.9248 6673.0 78.9585 7894.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005D PEPMASS=1716.2452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000078) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005D SCANS=218 1716.2452 1276.0 1516.0676 2070.0 1472.0414 839.0 1271.8638 10000.0 1230.8372 1044.0 1063.681 4960.0 1045.6705 9795.0 1022.6545 811.0 1004.6439 1793.0 944.6228 776.0 817.4616 1160.0 776.435 303.0 736.4401 1472.0 718.4295 4853.0 490.2206 2284.0 448.21 330.0 430.1995 348.0 96.9691 1338.0 78.9585 1855.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005E PEPMASS=1161.6579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000052) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005E SCANS=219 1161.6579 3650.0 1143.6474 2002.0 1081.6916 247.0 1063.681 5831.0 835.4721 2198.0 796.4612 889.0 778.4506 1786.0 736.4401 1125.0 718.4295 1042.0 694.4295 204.0 676.419 338.0 658.4084 176.0 568.2523 307.0 508.2312 315.0 484.2312 488.0 466.2206 204.0 448.21 378.0 430.1995 119.0 350.2331 193.0 176.9354 2113.0 158.9248 10000.0 96.9691 2247.0 78.9585 3260.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005F PEPMASS=1824.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000215) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005F SCANS=220 1824.2429 3999.0 1806.2323 697.0 1726.266 869.0 1596.0339 869.0 1580.039 2565.0 1578.0234 520.0 1562.0285 347.0 1516.0676 173.0 1500.0727 347.0 1498.057 1217.0 1482.0621 869.0 1351.8301 869.0 1333.8195 347.0 1271.8638 1129.0 1253.8532 869.0 1172.8317 347.0 1154.8212 347.0 1045.6705 1522.0 1027.6599 1522.0 944.6228 347.0 884.6017 347.0 799.451 520.0 736.4401 1433.0 718.4295 869.0 676.419 347.0 490.2206 520.0 466.2206 347.0 448.21 347.0 430.1995 347.0 176.9354 3868.0 158.9248 10000.0 96.9691 3868.0 78.9585 8128.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005G PEPMASS=1954.4749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000075) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005G SCANS=221 1954.4749 680.0 1726.266 3388.0 1482.0621 7204.0 1273.8794 5000.0 1255.8688 7795.0 1202.8059 1698.0 999.6286 6612.0 994.6232 680.0 976.6126 2631.0 916.5915 1359.0 799.451 1019.0 776.435 680.0 708.4088 2631.0 690.3982 10000.0 648.3877 680.0 630.3771 680.0 490.2206 6272.0 430.1995 1019.0 332.2226 680.0 96.9691 2369.0 78.9585 5505.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005H PEPMASS=1081.6916 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000193) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005H SCANS=222 1063.681 88.0 853.4827 88.0 796.4612 1402.0 736.4401 762.0 694.4295 88.0 676.419 88.0 568.2523 541.0 508.2312 1501.0 448.21 177.0 430.1995 88.0 96.9691 1788.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005I PEPMASS=1105.5953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-di-phosphoryl di-glucosamine [PP-NIL/NIL-C14:0_(OH)/C10:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000027) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005I SCANS=223 1105.5953 5177.0 1087.5848 1388.0 1025.629 130.0 1007.6184 4321.0 835.4721 422.0 820.365 732.0 802.3544 576.0 742.3332 154.0 740.3986 544.0 722.388 1148.0 700.3227 118.0 680.3775 688.0 662.3669 969.0 550.2417 208.0 490.2206 154.0 448.21 262.0 176.9354 1584.0 158.9248 10000.0 96.9691 1798.0 78.9585 4563.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005J PEPMASS=1604.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C14:0-NIL]|L2D (LMPTD00000101) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005J SCANS=224 1604.12 1630.0 1403.9424 4189.0 1223.791 971.0 1205.7804 2337.0 1118.712 194.0 936.545 4549.0 876.5238 583.0 756.3935 5645.0 738.383 10000.0 696.3724 1290.0 678.3618 4986.0 654.3618 388.0 618.3407 388.0 522.2104 3481.0 462.1893 4452.0 402.1682 583.0 96.9691 1387.0 78.9585 4431.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005K PEPMASS=1866.2534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C12:0_(OH)/C14:0-C12:0_(OH)-C12:0_(OH)/C12:0-P]|L2D (LMPTD00000187) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005K SCANS=225 1866.2534 10000.0 1848.2429 326.0 1786.2871 121.0 1768.2765 515.0 1666.0758 861.0 1650.0809 1361.0 1648.0652 161.0 1632.0703 365.0 1586.1095 121.0 1570.1146 341.0 1568.0989 775.0 1552.104 401.0 1449.9033 905.0 1431.8927 306.0 1369.9369 711.0 1351.9264 766.0 1171.775 491.0 1153.7644 200.0 1151.7487 700.0 971.5973 260.0 953.5868 286.0 690.3982 161.0 648.3877 161.0 620.3564 250.0 176.9354 636.0 158.9248 2701.0 96.9691 370.0 78.9585 1046.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005L PEPMASS=1331.7886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000127) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005L SCANS=226 1331.7886 1356.0 1313.7781 1171.0 1233.8117 1769.0 1115.6161 1599.0 1097.6055 969.0 1035.6498 3038.0 1017.6392 1939.0 948.5813 455.0 817.4616 1369.0 708.4088 1283.0 690.3982 1213.0 666.3982 344.0 648.3877 344.0 630.3771 229.0 550.2417 229.0 508.2312 455.0 466.2206 455.0 448.21 344.0 430.1995 455.0 176.9354 3625.0 158.9248 10000.0 96.9691 2211.0 78.9585 6406.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005M PEPMASS=1700.0813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000079) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005M SCANS=227 1700.0813 1032.0 1682.0707 501.0 1620.115 335.0 1602.1044 977.0 1443.841 335.0 1425.8305 335.0 1345.8642 836.0 1193.744 1089.0 1175.7335 1340.0 1146.7433 335.0 1129.6916 836.0 977.5715 501.0 959.5609 1842.0 908.5136 335.0 743.3884 2569.0 738.383 670.0 678.3618 836.0 636.3513 501.0 522.2104 836.0 462.1893 1340.0 420.1787 501.0 402.1682 921.0 384.1576 501.0 176.9354 1675.0 158.9248 10000.0 96.9691 2124.0 78.9585 5166.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005N PEPMASS=1588.1251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000182) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005N SCANS=229 1588.1251 977.0 1570.1146 169.0 1331.8849 3406.0 1179.7648 1237.0 1161.7542 1703.0 1148.759 169.0 961.5766 1001.0 892.5187 4958.0 832.4976 534.0 740.3986 5233.0 722.388 10000.0 680.3775 1788.0 662.3669 5469.0 602.3458 512.0 522.2104 2063.0 462.1893 1848.0 402.1682 658.0 96.9691 1764.0 78.9585 3895.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005O PEPMASS=1745.1027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0_(OH)-NIL-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000073) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005O SCANS=230 1745.1027 649.0 1727.0922 1304.0 1614.0445 10000.0 1596.0339 1954.0 1516.0676 2609.0 1385.8356 1304.0 1287.8587 1954.0 1248.8478 649.0 1230.8372 1304.0 1079.676 1304.0 1061.6654 1954.0 1020.6388 1304.0 794.4456 649.0 734.4244 1304.0 692.4139 649.0 490.2206 649.0 484.2312 649.0 466.2206 649.0 448.21 649.0 430.1995 649.0 412.1889 1304.0 210.0167 542.0 176.9354 1304.0 158.9248 1304.0 96.9691 1954.0 78.9585 2609.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005P PEPMASS=1716.2452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000125) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005P SCANS=231 1716.2452 1054.0 1488.0363 2988.0 1472.0414 824.0 1243.8325 10000.0 1202.8059 741.0 1035.6498 3656.0 1017.6392 7555.0 994.6232 755.0 976.6126 1542.0 916.5915 470.0 817.4616 612.0 776.435 114.0 708.4088 1809.0 690.3982 4825.0 666.3982 78.0 648.3877 143.0 630.3771 267.0 532.2312 78.0 490.2206 1280.0 448.21 161.0 430.1995 308.0 350.2331 97.0 96.9691 1017.0 78.9585 1800.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005Q PEPMASS=1161.6579 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-di-phosphoryl di-glucosamine [PP-NIL/NIL-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000233) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005Q SCANS=232 1161.6579 3650.0 1143.6474 2002.0 1081.6916 247.0 1063.681 5831.0 876.4276 1596.0 858.417 773.0 835.4721 2198.0 816.4064 115.0 798.3958 170.0 796.4612 889.0 778.4506 1786.0 756.3853 187.0 736.4401 1125.0 718.4295 1042.0 550.2417 520.0 528.1764 99.0 490.2206 193.0 466.2206 204.0 448.21 378.0 430.1995 119.0 176.9354 2113.0 158.9248 10000.0 96.9691 2247.0 78.9585 3260.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005R PEPMASS=1097.6865 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/NIL-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000010) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005R SCANS=233 1097.6865 10000.0 1079.676 677.0 871.4932 848.0 853.4827 3173.0 812.4561 1710.0 794.4456 200.0 752.435 154.0 710.4244 109.0 586.2628 2620.0 568.2523 3897.0 526.2417 1048.0 508.2312 1324.0 484.2312 109.0 466.2206 154.0 448.21 109.0 350.2331 77.0 96.9691 384.0 78.9585 570.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005S PEPMASS=1525.823 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-di-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-PP]|L2D (LMPTD00000167) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005S SCANS=234 1525.823 73.0 1445.8567 266.0 1427.8461 1659.0 1347.8798 671.0 1177.7491 664.0 1159.7386 1388.0 1131.7073 407.0 961.5766 389.0 943.566 1071.0 850.5082 106.0 832.4976 158.0 772.4765 97.0 743.3884 430.0 734.3282 138.0 680.3775 161.0 662.3669 271.0 636.3513 204.0 620.3564 136.0 602.3458 182.0 420.1787 319.0 402.1682 257.0 384.1576 101.0 176.9354 9243.0 158.9248 10000.0 96.9691 532.0 78.9585 2987.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005T PEPMASS=1688.2139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000211) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005T SCANS=236 1688.2139 175.0 1488.0363 1097.0 1444.0101 170.0 1243.8325 8170.0 1202.8059 659.0 1035.6498 4910.0 1017.6392 10000.0 994.6232 536.0 976.6126 1432.0 916.5915 422.0 817.4616 685.0 708.4088 1448.0 690.3982 4796.0 490.2206 1061.0 430.1995 252.0 350.2331 144.0 96.9691 752.0 78.9585 1056.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005U PEPMASS=2058.3281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000196) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005U SCANS=237 1927.2698 318.0 1909.2592 365.0 1796.2116 10000.0 1778.201 1124.0 1716.2452 948.0 1698.2347 1422.0 1568.0026 1029.0 1552.0077 4780.0 1533.9972 711.0 1488.0363 270.0 1472.0414 872.0 1470.0257 2248.0 1454.0308 2262.0 1323.7988 1299.0 1243.8325 2357.0 1225.8219 2072.0 1017.6392 1062.0 999.6286 1204.0 916.5915 413.0 799.451 332.0 710.4244 318.0 708.4088 441.0 690.3982 631.0 490.2206 413.0 466.2206 332.0 448.21 332.0 210.0167 886.0 176.9354 1630.0 158.9248 2783.0 96.9691 886.0 78.9585 1726.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005V PEPMASS=1910.2796 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000175) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005V SCANS=238 1910.2796 10000.0 1892.2691 391.0 1830.3133 127.0 1812.3028 780.0 1710.102 1091.0 1694.1071 2891.0 1692.0914 127.0 1676.0965 542.0 1614.1408 486.0 1612.1251 964.0 1596.1302 789.0 1493.9295 851.0 1475.9189 359.0 1413.9631 1011.0 1395.9526 1162.0 1215.8012 415.0 1197.7906 566.0 1195.775 685.0 1015.6235 318.0 997.613 415.0 904.5551 318.0 864.5602 190.0 781.4404 190.0 724.4037 190.0 706.3931 254.0 664.3826 254.0 648.3877 190.0 646.372 190.0 490.2206 254.0 448.21 318.0 430.1995 254.0 176.9354 1026.0 158.9248 5048.0 96.9691 254.0 78.9585 1219.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005W PEPMASS=2062.4725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-P]|L2D (LMPTD00000195) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005W SCANS=239 2062.4725 7418.0 2044.462 1195.0 1964.4956 811.0 1834.2636 2041.0 1818.2687 5135.0 1816.253 496.0 1800.2581 1673.0 1754.2973 400.0 1738.3024 846.0 1736.2867 2599.0 1720.2918 1342.0 1590.0598 2965.0 1572.0492 1099.0 1510.0934 4019.0 1492.0829 2311.0 1283.9002 2311.0 1265.8896 986.0 1235.8426 2807.0 1027.6599 2012.0 1009.6494 1657.0 948.6541 592.0 944.6228 716.0 884.6017 513.0 781.4404 428.0 736.4401 795.0 718.4295 1246.0 704.4503 462.0 686.4397 496.0 676.419 908.0 658.4084 541.0 490.2206 417.0 448.21 417.0 430.1995 784.0 176.9354 2745.0 158.9248 10000.0 96.9691 1359.0 78.9585 3191.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005X PEPMASS=1247.6947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C12:0_(OH)/C12:0-C10:0_(OH)-C12:0_(OH)/NIL-P]|L2D (LMPTD00000209) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005X SCANS=240 1247.6947 10000.0 1229.6842 2707.0 1167.7284 569.0 1149.7178 9076.0 1059.5535 592.0 1041.5429 284.0 979.5872 4028.0 961.5766 6463.0 910.5293 646.0 892.5187 3063.0 761.399 1019.0 680.3775 918.0 662.3669 1902.0 620.3564 640.0 602.3458 284.0 522.2104 444.0 420.1787 539.0 402.1682 391.0 322.2018 284.0 176.9354 3815.0 158.9248 8543.0 96.9691 2459.0 78.9585 3868.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005Y PEPMASS=1544.0989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C16:1-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000149) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005Y SCANS=241 1544.0989 731.0 1526.0883 274.0 1315.89 2844.0 1258.8685 731.0 1107.7073 1011.0 1089.6967 3210.0 1030.6596 2844.0 970.6384 457.0 822.4769 3484.0 804.4663 10000.0 762.4557 1832.0 744.4452 4951.0 702.4346 457.0 684.424 457.0 550.2417 2016.0 490.2206 3665.0 430.1995 1194.0 96.9691 2296.0 78.9585 3392.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000005Z PEPMASS=1696.1228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-di-phosphoryl di-glucosamine [PP-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/C12:0-NIL]|L2D (LMPTD00000208) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000005Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000005Z SCANS=242 1696.1228 10000.0 1678.1122 782.0 1616.1564 192.0 1598.1459 1862.0 1495.9451 1723.0 1477.9346 615.0 1415.9788 192.0 1397.9682 2101.0 1228.7253 847.0 1217.8168 454.0 1210.7147 256.0 1199.8062 1382.0 1197.7906 560.0 1168.7042 127.0 1130.7484 256.0 1108.683 127.0 1088.7378 127.0 1028.5477 319.0 1017.6392 192.0 1010.5371 319.0 999.6286 719.0 950.516 127.0 948.5813 127.0 930.5708 319.0 908.5054 127.0 888.5602 256.0 870.5496 319.0 799.451 192.0 750.4194 256.0 690.3982 615.0 448.21 256.0 430.1995 192.0 176.9354 710.0 158.9248 5023.0 96.9691 623.0 78.9585 2044.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000060 PEPMASS=1796.2116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000153) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000060 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000060 SCANS=244 1796.2116 10000.0 1778.201 98.0 1716.2452 49.0 1698.2347 244.0 1568.0026 289.0 1552.0077 480.0 1533.9972 98.0 1472.0414 98.0 1470.0257 146.0 1454.0308 146.0 1323.7988 146.0 1305.7882 49.0 1243.8325 195.0 1225.8219 98.0 1144.8004 49.0 1017.6392 98.0 999.6286 49.0 976.6126 98.0 916.5915 49.0 710.4244 98.0 708.4088 49.0 690.3982 49.0 648.3877 49.0 176.9354 146.0 158.9248 146.0 96.9691 98.0 78.9585 49.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000061 PEPMASS=1337.8591 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C10:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000008) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000061 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000061 SCANS=245 1337.8591 5594.0 1319.8485 1407.0 1167.7284 1863.0 1149.7178 3182.0 933.5453 988.0 882.498 5080.0 864.4874 367.0 822.4769 148.0 712.3673 5582.0 694.3568 10000.0 652.3462 497.0 634.3356 2413.0 522.2104 852.0 462.1893 769.0 402.1682 183.0 96.9691 556.0 78.9585 1082.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000062 PEPMASS=1377.9268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000154) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000062 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000062 SCANS=246 1377.9268 294.0 1359.9162 275.0 1161.7542 371.0 961.5766 535.0 761.399 275.0 740.3986 4395.0 722.388 10000.0 680.3775 2043.0 662.3669 6728.0 620.3564 371.0 602.3458 438.0 522.2104 2222.0 462.1893 3210.0 402.1682 940.0 304.1913 294.0 96.9691 2236.0 78.9585 4766.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000063 PEPMASS=1716.2452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000125) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000063 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000063 SCANS=247 1716.2452 2794.0 1488.0363 3378.0 1472.0414 1072.0 1243.8325 10000.0 1202.8059 886.0 1035.6498 4580.0 1017.6392 8381.0 994.6232 463.0 976.6126 1341.0 916.5915 408.0 817.4616 807.0 708.4088 1128.0 690.3982 3893.0 648.3877 102.0 630.3771 111.0 490.2206 775.0 448.21 162.0 430.1995 176.0 350.2331 144.0 96.9691 677.0 78.9585 1457.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000064 PEPMASS=1379.906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C11:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000029) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000064 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000064 SCANS=248 1379.906 7495.0 1361.8955 1659.0 1195.7597 844.0 1177.7491 1591.0 961.5766 833.0 924.545 3207.0 906.5344 348.0 740.3986 5351.0 722.388 10000.0 680.3775 472.0 662.3669 1529.0 602.3458 267.0 522.2104 1318.0 462.1893 1374.0 402.1682 317.0 96.9691 360.0 78.9585 876.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000065 PEPMASS=1882.2483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000218) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000065 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000065 SCANS=249 1882.2483 2979.0 1864.2378 404.0 1784.2714 690.0 1682.0707 906.0 1666.0758 1770.0 1648.0652 513.0 1586.1095 348.0 1584.0938 799.0 1568.0989 679.0 1465.8982 833.0 1447.8876 645.0 1385.9318 1355.0 1367.9213 869.0 1187.7699 741.0 1169.7593 1226.0 1167.7436 634.0 987.5922 589.0 969.5817 718.0 696.3724 261.0 678.3618 976.0 648.3877 339.0 636.3513 236.0 630.3771 213.0 448.21 269.0 176.9354 1632.0 158.9248 10000.0 96.9691 2222.0 78.9585 4727.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000066 PEPMASS=1279.8536 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000221) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000066 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000066 SCANS=250 1279.8536 4452.0 1261.843 412.0 1035.6498 10000.0 994.6232 1404.0 976.6126 204.0 835.4721 617.0 708.4088 3168.0 666.3982 412.0 550.2417 204.0 508.2312 412.0 448.21 412.0 96.9691 617.0 78.9585 617.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000067 PEPMASS=1796.2116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000153) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000067 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000067 SCANS=251 1796.2116 1723.0 1778.201 472.0 1698.2347 336.0 1568.0026 310.0 1552.0077 928.0 1533.9972 539.0 1472.0414 162.0 1470.0257 364.0 1454.0308 578.0 1323.7988 484.0 1305.7882 336.0 1243.8325 727.0 1225.8219 983.0 1017.6392 1184.0 999.6286 1063.0 916.5915 390.0 856.5704 162.0 799.451 269.0 708.4088 215.0 690.3982 1198.0 648.3877 215.0 630.3771 162.0 490.2206 1063.0 466.2206 418.0 448.21 215.0 430.1995 430.0 176.9354 2462.0 158.9248 10000.0 96.9691 1211.0 78.9585 3688.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000068 PEPMASS=1830.3133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-NIL]|L2D (LMPTD00000133) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000068 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000068 SCANS=252 1830.3133 4746.0 1630.1357 4629.0 1614.1408 1943.0 1413.9631 10000.0 1233.8117 3736.0 1215.8012 6188.0 1162.7382 1244.0 1015.6235 1789.0 982.5868 934.0 964.5762 1986.0 904.5551 625.0 799.451 934.0 748.4037 934.0 724.4037 1244.0 706.3931 1751.0 490.2206 2376.0 430.1995 310.0 96.9691 310.0 78.9585 1244.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000069 PEPMASS=1480.9537 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000176) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000069 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000069 SCANS=253 1480.9537 3381.0 1462.9431 498.0 1161.7542 498.0 1041.5875 1680.0 981.5664 498.0 961.5766 249.0 751.4146 249.0 740.3986 996.0 722.388 4171.0 680.3775 996.0 662.3669 3942.0 522.2104 996.0 462.1893 1660.0 228.0273 2448.0 210.0167 10000.0 96.9691 747.0 78.9585 2013.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006A PEPMASS=1716.2452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000125) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006A SCANS=254 1488.0363 490.0 1472.0414 245.0 1243.8325 3309.0 1202.8059 490.0 1035.6498 4295.0 1017.6392 6744.0 994.6232 735.0 976.6126 1595.0 916.5915 490.0 856.5704 245.0 817.4616 1410.0 708.4088 2575.0 690.3982 10000.0 648.3877 490.0 630.3771 490.0 532.2312 490.0 490.2206 6254.0 430.1995 735.0 96.9691 3865.0 78.9585 4229.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006B PEPMASS=1506.0469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000118) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006B SCANS=255 1506.0469 1966.0 1488.0363 184.0 1261.843 5885.0 1220.8165 327.0 1035.6498 5505.0 1017.6392 8812.0 994.6232 1003.0 976.6126 2464.0 934.6021 214.0 817.4616 986.0 776.435 279.0 708.4088 3765.0 690.3982 10000.0 666.3982 125.0 648.3877 487.0 630.3771 344.0 532.2312 166.0 490.2206 4394.0 448.21 433.0 430.1995 1318.0 350.2331 178.0 96.9691 3414.0 78.9585 6550.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006C PEPMASS=2113.5644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000171) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006C SCANS=256 2113.5644 10000.0 1982.5062 188.0 1885.3555 1780.0 1869.3606 2094.0 1641.1517 1907.0 1590.1044 188.0 1510.0934 188.0 1361.8955 188.0 1301.9107 188.0 1283.9002 780.0 1075.681 281.0 1027.6599 468.0 1022.6545 188.0 1004.6439 593.0 807.4772 188.0 718.4295 1687.0 490.2206 281.0 228.0273 593.0 210.0167 4250.0 96.9691 188.0 78.9585 468.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006D PEPMASS=2086.3594 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000214) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006D SCANS=257 2086.3594 769.0 1955.3011 3910.0 1937.2906 769.0 1824.2429 10000.0 1744.2765 1537.0 1726.266 1537.0 1596.0339 1537.0 1580.039 3461.0 1562.0285 769.0 1516.0676 387.0 1500.0727 387.0 1498.057 769.0 1482.0621 1155.0 1441.0356 387.0 1351.8301 1155.0 1333.8195 387.0 1271.8638 1155.0 1253.8532 1155.0 1045.6705 769.0 1027.6599 387.0 944.6228 769.0 490.2206 387.0 210.0167 387.0 176.9354 387.0 158.9248 769.0 96.9691 387.0 78.9585 387.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006E PEPMASS=1927.2698 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000141) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006E SCANS=258 1927.2698 175.0 1909.2592 250.0 1796.2116 10000.0 1778.201 193.0 1716.2452 242.0 1698.2347 557.0 1568.0026 663.0 1552.0077 2266.0 1533.9972 191.0 1488.0363 100.0 1472.0414 238.0 1470.0257 639.0 1454.0308 509.0 1323.7988 368.0 1305.7882 47.0 1243.8325 647.0 1225.8219 463.0 1017.6392 209.0 999.6286 236.0 916.5915 79.0 710.4244 108.0 690.3982 69.0 648.3877 73.0 490.2206 49.0 466.2206 59.0 448.21 49.0 210.0167 124.0 176.9354 295.0 158.9248 462.0 96.9691 92.0 78.9585 216.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006F PEPMASS=1615.9874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-C10:0_(OH)-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000206) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006F SCANS=259 1615.9874 10000.0 1597.9768 842.0 1536.021 842.0 1518.0105 2950.0 1427.8461 4542.0 1409.8356 842.0 1347.8798 2297.0 1329.8692 3585.0 1159.7386 1403.0 1141.728 842.0 1113.6967 2743.0 943.566 2228.0 925.5554 1546.0 910.5293 842.0 892.5187 842.0 850.5082 842.0 772.4765 561.0 680.3775 1123.0 662.3669 2342.0 620.3564 842.0 176.9354 2457.0 158.9248 7823.0 96.9691 1614.0 78.9585 5109.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006G PEPMASS=1824.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000215) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006G SCANS=260 1824.2429 8564.0 1806.2323 1558.0 1726.266 3117.0 1596.0339 3117.0 1580.039 6233.0 1562.0285 1558.0 1516.0676 1558.0 1500.0727 3117.0 1498.057 4675.0 1482.0621 3117.0 1351.8301 6233.0 1333.8195 3117.0 1271.8638 6233.0 1253.8532 6233.0 1045.6705 7791.0 1027.6599 6233.0 1004.6439 3117.0 944.6228 3117.0 799.451 1558.0 736.4401 3117.0 718.4295 6233.0 710.4244 1558.0 658.4084 1558.0 490.2206 3117.0 448.21 3117.0 412.1889 3117.0 176.9354 7791.0 158.9248 10000.0 96.9691 4675.0 78.9585 7791.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006H PEPMASS=2102.3543 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0_(OH)-C14:0_(OH)-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000059) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006H SCANS=261 1971.296 1035.0 1953.2855 775.0 1840.2378 10000.0 1822.2272 969.0 1760.2714 1005.0 1742.2609 1230.0 1612.0288 1100.0 1596.0339 2815.0 1578.0234 585.0 1532.0625 390.0 1516.0676 969.0 1514.052 1750.0 1498.057 1230.0 1367.825 969.0 1287.8587 1810.0 1269.8481 1875.0 1188.8266 390.0 1061.6654 1425.0 1043.6548 1195.0 1020.6388 390.0 960.6177 390.0 799.451 775.0 752.435 390.0 734.4244 585.0 710.4244 390.0 692.4139 585.0 466.2206 585.0 210.0167 775.0 176.9354 1585.0 158.9248 3465.0 96.9691 585.0 78.9585 1620.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006I PEPMASS=1568.0026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:1/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000087) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006I SCANS=262 1568.0026 6184.0 1549.9921 1318.0 1470.0257 2030.0 1323.7988 3461.0 1305.7882 1650.0 1243.8325 3161.0 1225.8219 3354.0 1202.8059 332.0 1184.7954 332.0 1017.6392 1843.0 999.6286 1951.0 916.5915 1650.0 898.5809 659.0 799.451 659.0 710.4244 659.0 690.3982 2004.0 648.3877 659.0 630.3771 659.0 490.2206 991.0 466.2206 659.0 448.21 659.0 430.1995 659.0 412.1889 659.0 176.9354 3654.0 158.9248 10000.0 96.9691 2283.0 78.9585 4040.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006J PEPMASS=1614.0445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000110) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006J SCANS=263 1614.0445 10000.0 1596.0339 707.0 1534.0782 169.0 1516.0676 2630.0 1369.8407 4631.0 1351.8301 831.0 1289.8743 1557.0 1271.8638 4891.0 1230.8372 281.0 1045.6705 1209.0 1027.6599 910.0 1004.6439 175.0 962.6334 438.0 944.6228 209.0 799.451 202.0 736.4401 248.0 718.4295 523.0 710.4244 281.0 676.419 287.0 466.2206 215.0 448.21 209.0 176.9354 1741.0 158.9248 1935.0 96.9691 574.0 78.9585 680.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006K PEPMASS=1321.8642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C10:0-NIL]|L2D (LMPTD00000076) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006K SCANS=264 1321.8642 10000.0 1303.8536 1526.0 1151.7335 1801.0 1133.7229 3554.0 961.5766 204.0 910.5293 2057.0 892.5187 186.0 850.5082 74.0 740.3986 4188.0 722.388 8995.0 680.3775 684.0 662.3669 2578.0 602.3458 74.0 522.2104 838.0 462.1893 898.0 402.1682 181.0 96.9691 763.0 78.9585 1256.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006L PEPMASS=1462.0207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000131) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006L SCANS=265 1462.0207 432.0 1261.843 2669.0 1053.6603 559.0 1035.6498 1521.0 976.6126 2228.0 916.5915 373.0 835.4721 137.0 768.4299 4431.0 750.4194 10000.0 708.4088 1197.0 690.3982 6286.0 666.3982 137.0 648.3877 206.0 630.3771 270.0 550.2417 2159.0 490.2206 3876.0 448.21 137.0 430.1995 628.0 96.9691 731.0 78.9585 3042.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006M PEPMASS=1534.0782 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/NIL-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000186) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006M SCANS=266 1534.0782 530.0 1305.8692 2697.0 1289.8743 422.0 1061.6654 6904.0 1020.6388 1283.0 853.4827 4681.0 835.4721 7925.0 812.4561 690.0 794.4456 2132.0 734.4244 1112.0 550.2417 319.0 526.2417 3107.0 508.2312 10000.0 484.2312 422.0 466.2206 530.0 448.21 422.0 350.2331 211.0 96.9691 3529.0 78.9585 4036.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006N PEPMASS=1730.2609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C13:0_(OH)/C15:0-C14:0_(OH)/C14:0-C13:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000143) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006N SCANS=267 1730.2609 140.0 1257.8481 7033.0 1063.681 2788.0 1045.6705 4097.0 1008.6388 569.0 990.6283 1589.0 930.6072 421.0 817.4616 880.0 736.4401 3217.0 718.4295 10000.0 676.419 569.0 490.2206 7773.0 430.1995 709.0 96.9691 3427.0 78.9585 8941.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006O PEPMASS=1133.6266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000147) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006O SCANS=268 1133.6266 10000.0 1115.6161 787.0 1053.6603 134.0 1035.6498 2540.0 835.4721 539.0 750.4194 539.0 708.4088 405.0 690.3982 405.0 666.3982 270.0 648.3877 134.0 630.3771 134.0 568.2523 405.0 508.2312 270.0 484.2312 405.0 448.21 134.0 350.2331 134.0 176.9354 674.0 158.9248 3304.0 96.9691 899.0 78.9585 1303.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006P PEPMASS=1830.3133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-NIL]|L2D (LMPTD00000133) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006P SCANS=269 1830.3133 2124.0 1630.1357 5000.0 1614.1408 1703.0 1413.9631 10000.0 1233.8117 2869.0 1215.8012 5479.0 1162.7382 848.0 1015.6235 1703.0 982.5868 1276.0 964.5762 1703.0 904.5551 426.0 799.451 848.0 748.4037 848.0 724.4037 1703.0 706.3931 2390.0 664.3826 426.0 490.2206 1703.0 430.1995 426.0 350.2331 426.0 96.9691 848.0 78.9585 848.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006Q PEPMASS=1974.1296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-pyrophosphoryl-ethanolamine di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/NIL-PPEtN]|L2D (LMPTD00000117) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006Q SCANS=270 1753.1442 2170.0 1710.102 897.0 1692.0914 1161.0 1612.1251 525.0 1552.9666 1457.0 1536.9717 1258.0 1493.9295 662.0 1491.9138 866.0 1429.9581 1014.0 1413.9631 739.0 1411.9475 886.0 1395.9526 504.0 1336.794 662.0 1231.7961 3383.0 1227.7413 1773.0 1213.7855 1253.0 1195.775 1253.0 1033.6341 800.0 1027.5636 1212.0 1015.6235 2109.0 904.5551 672.0 886.5446 968.0 805.4017 642.0 799.451 540.0 724.4037 494.0 706.3931 1961.0 664.3826 453.0 490.2206 1161.0 466.2206 601.0 430.1995 1528.0 219.9776 4121.0 201.967 8823.0 176.9354 1274.0 158.9248 3943.0 140.0113 158.0 96.9691 1467.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006R PEPMASS=1760.2715 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0_(OH)-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000080) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006R SCANS=271 1760.2715 162.0 1532.0625 966.0 1516.0676 214.0 1287.8587 5013.0 1246.8321 266.0 1079.676 2919.0 1061.6654 6277.0 1038.6494 350.0 1020.6388 1452.0 960.6177 401.0 817.4616 3065.0 776.435 803.0 752.435 1614.0 734.4244 6261.0 532.2312 162.0 490.2206 10000.0 448.21 266.0 430.1995 1170.0 96.9691 2407.0 78.9585 4167.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006S PEPMASS=1576.9149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl di-glucosamine [PAra4N-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000090) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006S SCANS=272 1427.8461 69.0 1347.8798 140.0 1177.7491 546.0 1159.7386 1408.0 943.566 2272.0 892.5187 339.0 850.5082 71.0 832.4976 211.0 743.3884 1623.0 740.3986 784.0 722.388 2321.0 680.3775 612.0 662.3669 2417.0 522.2104 461.0 462.1893 958.0 420.1787 241.0 402.1682 748.0 384.1576 158.0 228.0273 56.0 210.0167 984.0 176.9354 2277.0 158.9248 10000.0 96.9691 3176.0 78.9585 7276.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006T PEPMASS=1954.4749 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000075) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006T SCANS=273 1954.4749 933.0 1726.266 5220.0 1710.2711 783.0 1482.0621 10000.0 1273.8794 3142.0 1255.8688 3969.0 1202.8059 921.0 999.6286 944.0 994.6232 260.0 976.6126 752.0 916.5915 287.0 799.451 79.0 708.4088 425.0 690.3982 869.0 648.3877 67.0 630.3771 71.0 490.2206 248.0 430.1995 113.0 332.2226 67.0 96.9691 200.0 78.9585 339.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006U PEPMASS=2062.4725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-P]|L2D (LMPTD00000195) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006U SCANS=274 2062.4725 9310.0 2044.462 690.0 1964.4956 1151.0 1834.2636 2414.0 1818.2687 5056.0 1800.2581 918.0 1738.3024 461.0 1736.2867 1151.0 1720.2918 1151.0 1590.0598 1435.0 1572.0492 690.0 1510.0934 2586.0 1492.0829 1151.0 1283.9002 1151.0 1265.8896 690.0 1235.8426 2125.0 1112.8106 461.0 1027.6599 1953.0 1009.6494 461.0 944.6228 461.0 884.6017 461.0 781.4404 461.0 736.4401 461.0 718.4295 918.0 704.4503 461.0 430.1995 690.0 412.1889 690.0 176.9354 1151.0 158.9248 10000.0 96.9691 690.0 78.9585 1151.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006V PEPMASS=1359.8199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000120) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006V SCANS=275 1359.8199 10000.0 1341.8094 71.0 1279.8536 39.0 1261.843 236.0 1115.6161 441.0 1097.6055 74.0 1035.6498 196.0 1017.6392 349.0 994.6232 26.0 976.6126 39.0 817.4616 65.0 710.4244 52.0 708.4088 91.0 690.3982 52.0 630.3771 26.0 448.21 39.0 176.9354 167.0 158.9248 165.0 96.9691 52.0 78.9585 100.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006W PEPMASS=1768.1803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000124) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006W SCANS=276 1768.1803 1717.0 1750.1697 326.0 1670.2034 299.0 1568.0026 326.0 1523.9764 1340.0 1505.9659 312.0 1488.0363 156.0 1470.0257 573.0 1444.0101 208.0 1425.9995 624.0 1323.7988 819.0 1305.7882 312.0 1243.8325 1053.0 1225.8219 1039.0 1017.6392 872.0 999.6286 819.0 916.5915 208.0 856.5704 156.0 799.451 390.0 708.4088 312.0 690.3982 897.0 648.3877 299.0 490.2206 326.0 466.2206 350.0 448.21 651.0 430.1995 364.0 412.1889 208.0 176.9354 2288.0 158.9248 10000.0 96.9691 2302.0 78.9585 3836.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006X PEPMASS=1744.2765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000194) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006X SCANS=277 1744.2765 4497.0 1726.266 371.0 1516.0676 5503.0 1500.0727 9824.0 1271.8638 10000.0 1230.8372 733.0 1063.681 3763.0 1045.6705 6695.0 1022.6545 1105.0 1004.6439 2023.0 817.4616 1105.0 776.435 733.0 736.4401 1838.0 718.4295 2023.0 676.419 733.0 658.4084 733.0 490.2206 1838.0 430.1995 733.0 96.9691 1838.0 78.9585 733.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006Y PEPMASS=1604.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000039) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006Y SCANS=278 1604.12 1177.0 1347.8798 3279.0 1195.7597 799.0 1177.7491 1341.0 1148.759 525.0 961.5766 936.0 892.5187 4598.0 832.4976 629.0 761.399 208.0 740.3986 5594.0 722.388 10000.0 680.3775 1193.0 662.3669 5331.0 602.3458 421.0 522.2104 1467.0 462.1893 2042.0 402.1682 525.0 96.9691 1533.0 78.9585 2945.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000006Z PEPMASS=1449.9843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000231) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000006Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000006Z SCANS=279 1449.9843 42.0 1249.8066 274.0 1069.6552 216.0 1051.6447 729.0 964.5762 2056.0 904.5551 270.0 835.4721 340.0 784.4248 3627.0 766.4143 10000.0 724.4037 1867.0 706.3931 4082.0 682.3931 66.0 664.3826 81.0 646.372 143.0 550.2417 3290.0 490.2206 3353.0 448.21 158.0 430.1995 355.0 332.2226 96.0 96.9691 1393.0 78.9585 3850.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000070 PEPMASS=1291.89 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000227) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000070 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000070 SCANS=280 1291.89 693.0 1273.8794 635.0 1035.6498 159.0 835.4721 79.0 768.4299 10000.0 750.4194 159.0 708.4088 3840.0 690.3982 238.0 666.3982 159.0 648.3877 238.0 630.3771 79.0 568.2523 1356.0 508.2312 1603.0 466.2206 79.0 448.21 317.0 430.1995 159.0 96.9691 2425.0 78.9585 9169.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000071 PEPMASS=1730.2609 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C13:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000082) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000071 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000071 SCANS=281 1730.2609 140.0 1502.052 569.0 1257.8481 7033.0 1216.8216 1410.0 1063.681 2788.0 1045.6705 4097.0 1004.6439 709.0 930.6072 421.0 817.4616 880.0 736.4401 3217.0 718.4295 10000.0 676.419 569.0 490.2206 7773.0 430.1995 709.0 96.9691 3427.0 78.9585 8941.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000072 PEPMASS=1851.1211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-phosphoryl di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000031) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000072 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000072 SCANS=282 1851.1211 388.0 1753.1442 4118.0 1728.1126 911.0 1710.102 1957.0 1692.0914 1512.0 1612.1251 833.0 1554.9822 1192.0 1552.9666 2306.0 1536.9717 2442.0 1511.94 1308.0 1493.9295 3682.0 1491.9138 1047.0 1475.9189 969.0 1429.9581 1676.0 1413.9631 1114.0 1411.9475 1638.0 1395.9526 1512.0 1336.794 852.0 1311.7624 1153.0 1293.7518 2219.0 1275.7413 833.0 1231.7961 5136.0 1227.7413 2568.0 1213.7855 3236.0 1195.775 1773.0 1086.7222 1027.0 1033.6341 2665.0 1027.5636 1898.0 1015.6235 4118.0 904.5551 911.0 886.5446 2326.0 799.451 1134.0 724.4037 950.0 706.3931 3411.0 490.2206 1337.0 448.21 1250.0 430.1995 2287.0 219.9776 3390.0 201.967 10000.0 176.9354 2548.0 158.9248 9089.0 96.9691 2287.0 78.9585 9031.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000073 PEPMASS=1462.0207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000131) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000073 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000073 SCANS=283 1462.0207 39.0 1261.843 635.0 1053.6603 448.0 1035.6498 1047.0 976.6126 2130.0 916.5915 204.0 835.4721 97.0 768.4299 4278.0 750.4194 10000.0 708.4088 696.0 690.3982 2793.0 648.3877 100.0 630.3771 108.0 550.2417 914.0 490.2206 1022.0 430.1995 287.0 96.9691 663.0 78.9585 1309.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000074 PEPMASS=1729.1078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-PAra4N]|L2D (LMPTD00000016) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000074 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000074 SCANS=284 1598.0496 986.0 1580.039 1041.0 1500.0727 819.0 1369.8407 836.0 1351.8301 939.0 1289.8743 654.0 1271.8638 2099.0 1214.8423 625.0 1063.681 2146.0 1045.6705 4811.0 1004.6439 637.0 944.6228 748.0 884.6017 306.0 817.4616 1483.0 796.4612 671.0 778.4506 2210.0 736.4401 425.0 718.4295 1530.0 676.419 637.0 658.4084 582.0 550.2417 404.0 490.2206 514.0 484.2312 514.0 448.21 569.0 430.1995 1050.0 228.0273 140.0 210.0167 1190.0 176.9354 3297.0 158.9248 10000.0 96.9691 2864.0 78.9585 5181.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000075 PEPMASS=1393.9217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C14:0_(OH)-NIL]|L2D (LMPTD00000198) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000075 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000075 SCANS=285 1393.9217 44.0 1205.7804 145.0 961.5766 407.0 910.5293 131.0 761.399 202.0 740.3986 5053.0 722.388 10000.0 680.3775 1599.0 662.3669 7073.0 620.3564 150.0 602.3458 194.0 522.2104 2703.0 462.1893 2689.0 420.1787 121.0 402.1682 455.0 96.9691 1851.0 78.9585 2892.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000076 PEPMASS=1478.0156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C10:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000119) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000076 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000076 SCANS=286 1478.0156 9397.0 1460.005 254.0 1233.8117 10000.0 1192.7852 637.0 1007.6184 3631.0 989.6079 6168.0 966.5919 429.0 948.5813 1035.0 906.5708 174.0 817.4616 227.0 680.3775 564.0 662.3669 1630.0 490.2206 390.0 448.21 70.0 96.9691 340.0 78.9585 409.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000077 PEPMASS=1824.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000215) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000077 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000077 SCANS=287 1824.2429 3502.0 1806.2323 309.0 1726.266 647.0 1596.0339 821.0 1580.039 2612.0 1578.0234 154.0 1562.0285 581.0 1516.0676 154.0 1500.0727 279.0 1498.057 667.0 1482.0621 1034.0 1351.8301 1286.0 1333.8195 463.0 1271.8638 1267.0 1253.8532 1759.0 1045.6705 1392.0 1027.6599 1316.0 944.6228 289.0 884.6017 154.0 799.451 328.0 736.4401 397.0 718.4295 889.0 676.419 299.0 658.4084 154.0 490.2206 551.0 466.2206 233.0 448.21 309.0 430.1995 561.0 412.1889 154.0 350.2331 154.0 176.9354 3636.0 158.9248 10000.0 96.9691 3161.0 78.9585 7552.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000078 PEPMASS=1700.2503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/C14:0-NIL]|L2D (LMPTD00000177) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000078 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000078 SCANS=288 1700.2503 1144.0 1472.0414 3914.0 1263.8587 911.0 1245.8481 2573.0 1186.811 225.0 1017.6392 911.0 976.6126 8455.0 916.5915 685.0 817.4616 225.0 768.4299 7427.0 750.4194 10000.0 708.4088 1144.0 690.3982 3258.0 550.2417 1144.0 490.2206 685.0 430.1995 459.0 96.9691 911.0 78.9585 1626.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000079 PEPMASS=1838.2221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C12:0_(OH)/C12:0-C12:0_(OH)-C12:0_(OH)/C12:0-P]|L2D (LMPTD00000042) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000079 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000079 SCANS=289 1838.2221 10000.0 1820.2116 723.0 1758.2558 221.0 1740.2452 1379.0 1638.0445 1559.0 1622.0496 3682.0 1620.0339 221.0 1604.039 604.0 1542.0833 404.0 1540.0676 1702.0 1524.0727 1208.0 1421.872 1086.0 1403.8614 453.0 1341.9056 1147.0 1323.8951 906.0 1143.7436 575.0 1125.7331 282.0 1123.7174 653.0 943.566 343.0 925.5554 221.0 860.5289 221.0 836.5289 212.0 662.3669 351.0 620.3564 462.0 602.3458 311.0 176.9354 1025.0 158.9248 3319.0 96.9691 343.0 78.9585 755.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007A PEPMASS=1363.9111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C11:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000014) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007A SCANS=290 1363.9111 1016.0 1345.9005 1016.0 1179.7648 1016.0 1161.7542 1016.0 906.5344 512.0 864.5238 1016.0 761.399 512.0 740.3986 4065.0 722.388 10000.0 680.3775 3472.0 662.3669 5764.0 522.2104 2032.0 462.1893 5252.0 402.1682 1528.0 96.9691 2032.0 78.9585 8390.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007B PEPMASS=1417.8254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C10:0-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000159) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007B SCANS=291 1417.8254 5499.0 1399.8148 1533.0 1337.8591 613.0 1319.8485 3040.0 1149.7178 2583.0 1131.7073 3040.0 1103.676 2733.0 933.5453 919.0 915.5347 2401.0 864.4874 1787.0 743.3884 1533.0 712.3673 1226.0 694.3568 2146.0 652.3462 919.0 634.3356 1663.0 592.3251 919.0 522.2104 919.0 462.1893 919.0 402.1682 1533.0 176.9354 2811.0 158.9248 10000.0 96.9691 3372.0 78.9585 9896.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007C PEPMASS=1035.6497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C12:0-NIL-C14:1/NIL-NIL]|L2D (LMPTD00000065) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007C SCANS=292 1035.6497 10000.0 1017.6392 654.0 835.4721 818.0 708.4088 6442.0 666.3982 326.0 648.3877 326.0 630.3771 163.0 508.2312 1043.0 466.2206 163.0 448.21 163.0 430.1995 163.0 368.2437 143.0 350.2331 326.0 96.9691 1839.0 78.9585 6851.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007D PEPMASS=1105.5953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-NIL/NIL-C14:0_(OH)/C10:0-NIL-C14:0_(OH)/NIL-P]|L2D (LMPTD00000091) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007D SCANS=293 1105.5953 5177.0 1087.5848 1388.0 1025.629 130.0 1007.6184 4321.0 835.4721 422.0 740.3986 544.0 722.388 1148.0 680.3775 688.0 662.3669 969.0 638.3669 122.0 620.3564 204.0 602.3458 154.0 568.2523 160.0 508.2312 142.0 484.2312 229.0 448.21 262.0 350.2331 162.0 176.9354 1584.0 158.9248 10000.0 96.9691 1798.0 78.9585 4563.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007E PEPMASS=1728.1126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000019) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007E SCANS=294 1728.1126 10000.0 1710.102 303.0 1648.1462 167.0 1630.1357 791.0 1527.935 823.0 1511.94 3301.0 1493.9295 562.0 1431.9737 480.0 1429.9581 977.0 1413.9631 1353.0 1311.7624 982.0 1293.7518 217.0 1231.7961 1355.0 1213.7855 1530.0 1033.6341 1113.0 1015.6235 1470.0 904.5551 366.0 799.451 480.0 724.4037 227.0 706.3931 389.0 682.3931 290.0 664.3826 183.0 646.372 125.0 490.2206 355.0 466.2206 185.0 448.21 350.0 430.1995 347.0 412.1889 193.0 176.9354 2128.0 158.9248 5252.0 96.9691 1133.0 78.9585 2332.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007F PEPMASS=1744.2765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000194) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007F SCANS=295 1744.2765 52.0 1516.0676 670.0 1500.0727 162.0 1271.8638 4574.0 1230.8372 764.0 1063.681 3768.0 1045.6705 8153.0 1022.6545 1350.0 1004.6439 2282.0 944.6228 628.0 817.4616 1256.0 776.435 602.0 736.4401 2266.0 718.4295 10000.0 676.419 220.0 658.4084 466.0 532.2312 162.0 490.2206 3443.0 430.1995 1136.0 350.2331 220.0 96.9691 4029.0 78.9585 5395.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007G PEPMASS=1744.2765 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000194) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007G SCANS=296 1744.2765 168.0 1516.0676 1324.0 1500.0727 81.0 1271.8638 5116.0 1230.8372 633.0 1063.681 3304.0 1045.6705 9175.0 1022.6545 482.0 1004.6439 2317.0 944.6228 337.0 817.4616 1307.0 776.435 250.0 736.4401 3872.0 718.4295 10000.0 676.419 610.0 658.4084 337.0 490.2206 7201.0 448.21 250.0 430.1995 1388.0 350.2331 168.0 332.2226 168.0 96.9691 2253.0 78.9585 7242.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007H PEPMASS=1353.854 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C10:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000165) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007H SCANS=297 1353.854 10000.0 1335.8434 1286.0 1183.7233 1185.0 1165.7127 2437.0 949.5402 700.0 898.4929 2712.0 880.4824 256.0 838.4718 71.0 761.399 71.0 728.3622 2456.0 710.3517 4893.0 668.3411 241.0 650.3305 873.0 522.2104 1373.0 462.1893 902.0 402.1682 139.0 96.9691 405.0 78.9585 534.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007I PEPMASS=1632.1513 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0_(OH)-NIL-C14:0_(OH)/C12:0-NIL]|L2D (LMPTD00000040) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007I SCANS=298 1632.1513 1534.0 1431.9737 5417.0 1251.8223 1144.0 1233.8117 2103.0 1164.7539 210.0 1033.6341 413.0 964.5762 8281.0 904.5551 433.0 817.4616 278.0 784.4248 4910.0 766.4143 10000.0 724.4037 1231.0 706.3931 3154.0 664.3826 136.0 550.2417 4236.0 490.2206 5164.0 430.1995 371.0 96.9691 1119.0 78.9585 3395.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007J PEPMASS=1379.906 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C13:0_(OH)-NIL]|L2D (LMPTD00000053) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007J SCANS=299 1379.906 7495.0 1361.8955 1659.0 1209.7753 1591.0 1191.7648 2474.0 961.5766 833.0 910.5293 2101.0 740.3986 5351.0 722.388 10000.0 680.3775 472.0 662.3669 1529.0 602.3458 267.0 522.2104 1318.0 462.1893 1374.0 402.1682 317.0 96.9691 360.0 78.9585 876.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007K PEPMASS=1599.9925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-C10:0_(OH)-C12:0_(OH)/C12:0-P]|L2D (LMPTD00000223) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007K SCANS=300 1599.9925 9340.0 1581.9819 1589.0 1502.0156 2817.0 1411.8512 4497.0 1393.8407 1589.0 1331.8849 2817.0 1313.8743 5771.0 1143.7436 4628.0 1125.7331 1059.0 1113.6967 3876.0 1062.6494 1059.0 943.566 2118.0 925.5554 2118.0 892.5187 1059.0 850.5082 1059.0 832.4976 1059.0 808.4976 1059.0 680.3775 1589.0 662.3669 2118.0 620.3564 2118.0 602.3458 1059.0 462.1893 2118.0 304.1913 1059.0 176.9354 5372.0 158.9248 10000.0 96.9691 2118.0 78.9585 7268.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007L PEPMASS=1321.8642 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C10:0_(OH)/C14:0-NIL-C10:0_(OH)/C12:0-NIL]|L2D (LMPTD00000169) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007L SCANS=301 1321.8642 10000.0 1303.8536 1526.0 1151.7335 1801.0 1133.7229 3554.0 933.5453 679.0 910.5293 2057.0 892.5187 186.0 850.5082 74.0 740.3986 4188.0 722.388 8995.0 680.3775 684.0 662.3669 2578.0 602.3458 74.0 494.1791 140.0 434.158 209.0 96.9691 763.0 78.9585 1256.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007M PEPMASS=1810.2272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C13:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000205) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007M SCANS=302 1810.2272 2728.0 1792.2166 683.0 1712.2503 1362.0 1582.0183 683.0 1566.0234 1705.0 1484.0414 1022.0 1468.0465 1022.0 1337.8144 1362.0 1257.8481 1817.0 1239.8376 1705.0 1031.6548 1362.0 1013.6443 1705.0 990.6283 683.0 930.6072 683.0 870.586 683.0 799.451 1022.0 722.4244 683.0 704.4139 1705.0 644.3927 683.0 490.2206 1022.0 466.2206 1022.0 176.9354 3011.0 158.9248 10000.0 96.9691 2783.0 78.9585 4884.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007N PEPMASS=1461.8516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000116) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007N SCANS=303 1461.8516 6494.0 1443.841 1598.0 1381.8853 249.0 1363.8747 2907.0 1193.744 1296.0 1175.7335 1696.0 1147.7022 1376.0 977.5715 1079.0 959.5609 1700.0 926.5242 328.0 908.5136 1394.0 866.5031 306.0 848.4925 466.0 756.3935 834.0 743.3884 1757.0 738.383 1638.0 696.3724 453.0 678.3618 1243.0 654.3618 524.0 636.3513 519.0 618.3407 368.0 522.2104 1367.0 462.1893 1562.0 420.1787 715.0 402.1682 573.0 304.1913 306.0 176.9354 2716.0 158.9248 10000.0 96.9691 2290.0 78.9585 5242.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007O PEPMASS=1429.8618 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-P]|L2D (LMPTD00000077) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007O SCANS=304 1429.8618 6500.0 1411.8512 1031.0 1349.8955 240.0 1331.8849 2817.0 1161.7542 1346.0 1143.7436 2817.0 1131.7073 982.0 961.5766 601.0 943.566 1579.0 892.5187 1356.0 850.5082 289.0 832.4976 404.0 772.4765 220.0 743.3884 869.0 740.3986 873.0 722.388 2275.0 680.3775 505.0 662.3669 1976.0 638.3669 532.0 620.3564 501.0 602.3458 591.0 522.2104 433.0 462.1893 772.0 420.1787 391.0 402.1682 594.0 384.1576 220.0 304.1913 325.0 176.9354 3207.0 158.9248 10000.0 96.9691 2764.0 78.9585 6976.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007P PEPMASS=1716.2452 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000125) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007P SCANS=305 1716.2452 122.0 1488.0363 623.0 1472.0414 183.0 1243.8325 4584.0 1202.8059 562.0 1035.6498 4260.0 1017.6392 10000.0 994.6232 789.0 976.6126 1834.0 916.5915 819.0 817.4616 1394.0 776.435 244.0 708.4088 3533.0 690.3982 9859.0 666.3982 183.0 648.3877 379.0 630.3771 244.0 490.2206 4114.0 448.21 318.0 430.1995 1033.0 96.9691 4034.0 78.9585 9242.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007Q PEPMASS=1518.0833 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000173) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007Q SCANS=306 1518.0833 827.0 1289.8743 3274.0 1081.6916 1240.0 1063.681 1691.0 1004.6439 3999.0 944.6228 413.0 835.4721 209.0 796.4612 4654.0 778.4506 10000.0 736.4401 1342.0 718.4295 4965.0 694.4295 413.0 676.419 209.0 658.4084 827.0 550.2417 2034.0 490.2206 2104.0 430.1995 827.0 96.9691 1036.0 78.9585 3172.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007R PEPMASS=1349.8955 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000137) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007R SCANS=307 1349.8955 736.0 1331.8849 171.0 1179.7648 752.0 1161.7542 1027.0 961.5766 545.0 910.5293 768.0 892.5187 171.0 850.5082 114.0 761.399 179.0 740.3986 4875.0 722.388 10000.0 680.3775 1663.0 662.3669 5384.0 620.3564 114.0 602.3458 250.0 522.2104 2093.0 462.1893 3601.0 420.1787 147.0 402.1682 1082.0 322.2018 88.0 304.1913 114.0 96.9691 2817.0 78.9585 6172.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007S PEPMASS=1688.2139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000211) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007S SCANS=308 1688.2139 3647.0 1488.0363 4370.0 1444.0101 2881.0 1243.8325 6484.0 1202.8059 1150.0 1035.6498 4995.0 1017.6392 10000.0 994.6232 1150.0 976.6126 2881.0 916.5915 1150.0 817.4616 3122.0 708.4088 3746.0 690.3982 6156.0 648.3877 1150.0 490.2206 4808.0 350.2331 1150.0 96.9691 1730.0 78.9585 2311.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007T PEPMASS=1684.0864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000104) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007T SCANS=309 1684.0864 10000.0 1666.0758 977.0 1604.12 175.0 1586.1095 1073.0 1427.8461 957.0 1409.8356 294.0 1329.8692 947.0 1177.7491 530.0 1159.7386 1102.0 1130.7484 269.0 1113.6967 543.0 1088.7378 175.0 1070.7273 175.0 961.5766 444.0 943.566 827.0 892.5187 259.0 832.4976 339.0 743.3884 612.0 740.3986 175.0 722.388 450.0 680.3775 229.0 662.3669 637.0 654.3618 299.0 638.3669 175.0 620.3564 219.0 602.3458 219.0 462.1893 175.0 402.1682 219.0 176.9354 902.0 158.9248 4386.0 96.9691 947.0 78.9585 1496.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007U PEPMASS=1501.9193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-di-phosphoryl di-glucosamine [PP-C12:0_(OH)/NIL-C12:0_(OH)/NIL-C12:0_(OH)-C12:0_(OH)/C14:0-NIL]|L2D (LMPTD00000046) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007U SCANS=310 1501.9193 546.0 1483.9087 261.0 1403.9424 690.0 1285.7468 1184.0 1267.7362 927.0 1205.7804 601.0 1187.7699 1689.0 989.6079 677.0 971.5973 575.0 936.545 135.0 776.3387 111.0 738.383 120.0 720.3724 111.0 716.3176 163.0 696.3724 603.0 678.3618 788.0 500.1451 133.0 480.1999 430.0 462.1893 385.0 438.1893 104.0 420.1787 372.0 402.1682 202.0 176.9354 1521.0 158.9248 10000.0 96.9691 1055.0 78.9585 3529.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007V PEPMASS=1381.8853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000017) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007V SCANS=311 1381.8853 1180.0 1363.8747 302.0 1211.7546 805.0 1193.744 1862.0 977.5715 666.0 926.5242 1387.0 908.5136 677.0 866.5031 302.0 761.399 498.0 756.3935 5509.0 738.383 10000.0 696.3724 1762.0 678.3618 4402.0 654.3618 302.0 636.3513 498.0 618.3407 200.0 522.2104 5543.0 462.1893 5677.0 420.1787 302.0 402.1682 1605.0 96.9691 3389.0 78.9585 4021.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007W PEPMASS=1592.9099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl di-glucosamine [PAra4N-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000067) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007W SCANS=312 1461.8516 351.0 1443.841 296.0 1363.8747 576.0 1193.744 815.0 1175.7335 1539.0 959.5609 2152.0 908.5136 570.0 866.5031 123.0 848.4925 204.0 756.3935 727.0 743.3884 2585.0 738.383 1536.0 696.3724 311.0 678.3618 1011.0 636.3513 174.0 522.2104 861.0 462.1893 1297.0 420.1787 342.0 402.1682 915.0 384.1576 191.0 228.0273 48.0 210.0167 408.0 176.9354 1710.0 158.9248 10000.0 96.9691 2799.0 78.9585 6911.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007X PEPMASS=2062.4725 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-P]|L2D (LMPTD00000195) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007X SCANS=313 2062.4725 10000.0 2044.462 658.0 1964.4956 1314.0 1834.2636 1314.0 1818.2687 1807.0 1800.2581 658.0 1738.3024 658.0 1736.2867 986.0 1720.2918 658.0 1590.0598 658.0 1572.0492 328.0 1510.0934 986.0 1492.0829 1314.0 1283.9002 658.0 1265.8896 328.0 1235.8426 658.0 1172.8317 328.0 1154.8212 328.0 1009.6494 328.0 948.6541 328.0 718.4295 328.0 676.419 658.0 412.1889 328.0 176.9354 328.0 158.9248 1314.0 96.9691 658.0 78.9585 986.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007Y PEPMASS=1365.8904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000174) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007Y SCANS=314 1365.8904 570.0 1347.8798 156.0 1195.7597 276.0 1177.7491 535.0 961.5766 390.0 910.5293 1112.0 892.5187 145.0 850.5082 99.0 761.399 81.0 740.3986 4913.0 722.388 10000.0 680.3775 1367.0 662.3669 5434.0 638.3669 74.0 620.3564 99.0 602.3458 244.0 522.2104 1569.0 462.1893 3265.0 420.1787 156.0 402.1682 815.0 304.1913 50.0 96.9691 1697.0 78.9585 3819.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000007Z PEPMASS=1490.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000203) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000007Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000007Z SCANS=315 1490.052 722.0 1472.0414 182.0 1261.843 3720.0 1053.6603 1458.0 1035.6498 2167.0 976.6126 4369.0 835.4721 365.0 768.4299 5044.0 750.4194 10000.0 708.4088 1884.0 690.3982 5591.0 630.3771 722.0 550.2417 2032.0 490.2206 4760.0 448.21 365.0 430.1995 1823.0 96.9691 1458.0 78.9585 3497.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000080 PEPMASS=1263.8587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C12:0-NIL-NIL/NIL-NIL]|L2D (LMPTD00000107) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000080 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000080 SCANS=316 1035.6498 1030.0 976.6126 1258.0 827.467 819.0 809.4565 1363.0 768.4299 2032.0 750.4194 10000.0 708.4088 615.0 690.3982 4321.0 666.3982 178.0 648.3877 178.0 630.3771 819.0 609.2788 204.0 550.2417 5346.0 490.2206 7379.0 448.21 204.0 430.1995 1108.0 96.9691 3829.0 78.9585 6067.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000081 PEPMASS=1926.4436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/C16:0-NIL]|L2D (LMPTD00000191) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000081 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000081 SCANS=317 1926.4436 10000.0 1726.266 5184.0 1682.2398 2940.0 1482.0621 7423.0 1273.8794 2313.0 1255.8688 3235.0 1202.8059 964.0 999.6286 959.0 994.6232 306.0 976.6126 1033.0 916.5915 484.0 708.4088 548.0 690.3982 1459.0 490.2206 369.0 96.9691 248.0 78.9585 395.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000082 PEPMASS=1824.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000215) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000082 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000082 SCANS=318 1824.2429 2929.0 1806.2323 401.0 1726.266 608.0 1596.0339 1044.0 1580.039 2001.0 1578.0234 271.0 1562.0285 865.0 1516.0676 218.0 1500.0727 478.0 1498.057 1280.0 1482.0621 1037.0 1351.8301 1185.0 1333.8195 531.0 1271.8638 1818.0 1253.8532 2089.0 1154.8212 348.0 1045.6705 2043.0 1027.6599 1459.0 944.6228 654.0 884.6017 271.0 799.451 650.0 736.4401 573.0 718.4295 1825.0 710.4244 292.0 676.419 348.0 658.4084 411.0 490.2206 752.0 466.2206 861.0 448.21 907.0 430.1995 450.0 412.1889 373.0 350.2331 271.0 176.9354 3456.0 158.9248 10000.0 96.9691 3304.0 78.9585 5401.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000083 PEPMASS=1688.2139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000211) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000083 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000083 SCANS=319 1688.2139 1989.0 1488.0363 4047.0 1444.0101 1104.0 1243.8325 9871.0 1202.8059 1513.0 1035.6498 4818.0 1017.6392 10000.0 994.6232 696.0 976.6126 2005.0 916.5915 651.0 817.4616 908.0 776.435 469.0 708.4088 2859.0 690.3982 9644.0 648.3877 567.0 630.3771 590.0 490.2206 2375.0 448.21 280.0 430.1995 280.0 96.9691 1384.0 78.9585 1814.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000084 PEPMASS=1740.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000226) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000084 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000084 SCANS=320 1740.149 10000.0 1722.1384 1693.0 1642.1721 2120.0 1539.9713 2120.0 1523.9764 2299.0 1505.9659 1273.0 1441.9944 2367.0 1425.9995 847.0 1305.7882 1273.0 1243.8325 1693.0 1225.8219 1273.0 1017.6392 2188.0 999.6286 1693.0 916.5915 847.0 799.451 847.0 708.4088 1273.0 690.3982 1693.0 648.3877 847.0 630.3771 847.0 490.2206 847.0 448.21 847.0 368.2437 847.0 176.9354 3146.0 158.9248 7423.0 96.9691 1693.0 78.9585 3319.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000085 PEPMASS=1649.1415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-NIL-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000036) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000085 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000085 SCANS=321 1649.1415 601.0 1631.1309 167.0 1420.9326 401.0 1289.8743 200.0 1271.8638 200.0 1135.7022 999.0 1075.681 401.0 1063.681 200.0 796.4612 601.0 778.4506 3033.0 736.4401 401.0 718.4295 3699.0 550.2417 1467.0 490.2206 2799.0 430.1995 799.0 228.0273 1100.0 210.0167 10000.0 96.9691 601.0 78.9585 4134.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000086 PEPMASS=1688.2139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/C12:0-C14:0_(OH)/C12:0-C14:0_(OH)-C14:0_(OH)/NIL-NIL]|L2D (LMPTD00000211) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000086 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000086 SCANS=322 1688.2139 3950.0 1488.0363 3470.0 1444.0101 2420.0 1243.8325 7990.0 1202.8059 1939.0 1035.6498 5490.0 1017.6392 10000.0 994.6232 1939.0 976.6126 1939.0 916.5915 969.0 817.4616 1939.0 708.4088 2420.0 690.3982 8960.0 430.1995 969.0 96.9691 1939.0 78.9585 2780.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000087 PEPMASS=1620.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000140) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000087 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000087 SCANS=323 1620.115 10000.0 1363.8747 3931.0 1211.7546 838.0 1193.744 1301.0 1164.7539 504.0 977.5715 504.0 908.5136 1819.0 848.4925 167.0 756.3935 1230.0 738.383 1427.0 696.3724 167.0 678.3618 337.0 522.2104 337.0 462.1893 337.0 420.1787 140.0 402.1682 167.0 96.9691 140.0 78.9585 140.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000088 PEPMASS=1815.1446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C10:0_(OH)/C16:0-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-PAra4N]|L2D (LMPTD00000083) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000088 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000088 SCANS=325 1815.1446 983.0 1797.134 589.0 1684.0864 10000.0 1666.0758 784.0 1604.12 983.0 1586.1095 1178.0 1427.8461 1178.0 1409.8356 394.0 1347.8798 394.0 1329.8692 1408.0 1177.7491 784.0 1159.7386 1308.0 1130.7484 394.0 943.566 784.0 892.5187 394.0 832.4976 394.0 743.3884 394.0 722.388 394.0 662.3669 394.0 654.3618 394.0 210.0167 589.0 176.9354 1194.0 158.9248 2766.0 96.9691 589.0 78.9585 589.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000089 PEPMASS=1433.8203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C10:0_(OH)-NIL-C12:0_(OH)/C12:0_(OH)-P]|L2D (LMPTD00000050) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000089 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000089 SCANS=326 1433.8203 1406.0 1415.8097 648.0 1335.8434 1705.0 1165.7127 1003.0 1147.7022 1454.0 1119.6709 1220.0 949.5402 799.0 931.5296 1628.0 880.4824 503.0 743.3884 675.0 728.3622 346.0 710.3517 725.0 668.3411 195.0 650.3305 476.0 590.3094 225.0 522.2104 648.0 462.1893 740.0 420.1787 305.0 402.1682 474.0 176.9354 2179.0 158.9248 10000.0 96.9691 1905.0 78.9585 6525.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008A PEPMASS=1247.6947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/NIL-P]|L2D (LMPTD00000057) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008A SCANS=327 1247.6947 10000.0 1229.6842 2707.0 1167.7284 569.0 1149.7178 9076.0 979.5872 4028.0 961.5766 6463.0 910.5293 646.0 892.5187 3063.0 850.5082 397.0 832.4976 681.0 761.399 1019.0 740.3986 1570.0 722.388 3282.0 680.3775 918.0 662.3669 1902.0 620.3564 640.0 602.3458 284.0 522.2104 444.0 462.1893 480.0 456.1999 911.0 420.1787 539.0 402.1682 391.0 384.1576 290.0 322.2018 284.0 176.9354 3815.0 158.9248 8543.0 96.9691 2459.0 78.9585 3868.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008B PEPMASS=1259.7311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tetra-acyl C4'-di-phosphoryl di-glucosamine [PP-NIL/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0-NIL]|L2D (LMPTD00000066) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008B SCANS=328 1259.7311 3089.0 1241.7205 1767.0 1161.7542 2943.0 961.5766 3433.0 820.365 1767.0 802.3544 1176.0 742.3332 1176.0 740.3986 1176.0 722.388 3624.0 680.3775 1767.0 662.3669 2943.0 522.2104 1176.0 438.1893 1767.0 420.1787 1176.0 402.1682 1176.0 176.9354 1767.0 158.9248 10000.0 96.9691 2943.0 78.9585 7495.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008C PEPMASS=2140.3018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-pyrophosphoryl-ethanolamine C1-mono-pyrophosphoryl-ethanolamine di-glucosamine [PPEtN-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/C12:0-PPEtN]|L2D (LMPTD00000220) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008C SCANS=329 2140.3018 898.0 2017.2933 3087.0 1999.2827 1795.0 1937.3269 1795.0 1919.3164 10000.0 1894.2847 1795.0 1876.2742 2417.0 1858.2636 1795.0 1783.1102 898.0 1778.2973 898.0 1721.1544 1346.0 1719.1387 4102.0 1703.1438 3142.0 1676.0965 898.0 1658.086 2244.0 1642.0911 898.0 1596.1302 1346.0 1578.1196 1346.0 1502.9662 1346.0 1459.924 898.0 1397.9682 4433.0 1379.9577 898.0 1211.7464 3479.0 1199.8062 898.0 1011.5687 1346.0 987.5687 1795.0 981.618 898.0 888.5602 898.0 870.5496 898.0 690.3982 1346.0 630.3771 898.0 430.1995 898.0 219.9776 3425.0 201.967 8142.0 158.9248 1346.0 78.9585 5449.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008D PEPMASS=1710.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:1/NIL-C14:0_(OH)/C12:0_(OH)-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000068) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008D SCANS=330 1710.102 8583.0 1692.0914 989.0 1612.1251 1573.0 1493.9295 4167.0 1475.9189 989.0 1413.9631 2406.0 1395.9526 2594.0 1215.8012 989.0 1197.7906 1513.0 1195.775 2314.0 1015.6235 989.0 997.613 492.0 904.5551 741.0 886.5446 492.0 864.5602 492.0 781.4404 741.0 724.4037 492.0 706.3931 741.0 664.3826 492.0 646.372 492.0 630.3771 989.0 550.4108 492.0 490.2206 741.0 448.21 1233.0 430.1995 741.0 412.1889 492.0 350.2331 492.0 332.2226 741.0 176.9354 2130.0 158.9248 10000.0 96.9691 1233.0 78.9585 3270.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008E PEPMASS=1552.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl di-glucosamine [P-C10:0_(OH)/NIL-C12:0_(OH)/C12:0_(OH)-C10:0_(OH)-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000160) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008E SCANS=331 1552.016 3857.0 1363.8747 4219.0 1193.744 3634.0 1175.7335 4018.0 1096.6549 446.0 959.5609 10000.0 926.5242 1032.0 908.5136 2202.0 866.5031 262.0 743.3884 4411.0 696.3724 2979.0 692.3411 470.0 678.3618 7113.0 618.3407 362.0 462.1893 4834.0 420.1787 385.0 402.1682 793.0 304.1913 500.0 96.9691 1586.0 78.9585 4611.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008F PEPMASS=1053.6603 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A tri-acyl C4'-mono-phosphoryl di-glucosamine [P-C14:0_(OH)/NIL-C14:0_(OH)/C12:0-NIL-NIL/NIL-NIL]|L2D (LMPTD00000163) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008F SCANS=332 827.467 295.0 809.4565 490.0 768.4299 1225.0 750.4194 5589.0 708.4088 392.0 690.3982 4606.0 648.3877 97.0 630.3771 97.0 609.2788 245.0 550.2417 2107.0 490.2206 4999.0 448.21 245.0 430.1995 1814.0 96.9691 4264.0 78.9585 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008G PEPMASS=2193.5308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl-aminoarabinose di-glucosamine [P-C14:0_(OH)/C14:0-C14:0_(OH)/C14:0-C14:0_(OH)-C14:0_(OH)/C16:0-PAra4N]|L2D (LMPTD00000222) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008G SCANS=333 2193.5308 420.0 2175.5202 523.0 2062.4725 10000.0 2044.462 314.0 1982.5062 314.0 1964.4956 629.0 1834.2636 996.0 1818.2687 2462.0 1800.2581 420.0 1754.2973 314.0 1738.3024 209.0 1736.2867 629.0 1720.2918 420.0 1590.0598 759.0 1572.0492 314.0 1510.0934 1650.0 1492.0829 314.0 1283.9002 420.0 1265.8896 209.0 1154.8212 209.0 1009.6494 420.0 1004.6439 209.0 948.6541 314.0 944.6228 420.0 718.4295 314.0 704.4503 209.0 686.4397 209.0 676.419 314.0 606.4734 314.0 430.1995 209.0 332.2226 209.0 210.0167 209.0 176.9354 420.0 158.9248 1152.0 96.9691 420.0 78.9585 420.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008H PEPMASS=1393.9217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-NIL]|L2D (LMPTD00000150) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008H SCANS=334 1393.9217 44.0 1177.7491 136.0 961.5766 407.0 938.5606 252.0 761.399 202.0 740.3986 5053.0 722.388 10000.0 680.3775 1599.0 662.3669 7073.0 620.3564 150.0 602.3458 194.0 522.2104 2703.0 462.1893 2689.0 420.1787 121.0 402.1682 455.0 96.9691 1851.0 78.9585 2892.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008I PEPMASS=1707.9732 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A penta-acyl C4'-mono-phosphoryl-aminoarabinose C1-mono-phosphoryl-aminoarabinose di-glucosamine [PAra4N-C10:0_(OH)/NIL-C12:0_(OH)/C12:0-NIL-C12:0_(OH)/C12:0_(OH)-PAra4N]|L2D (LMPTD00000229) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008I SCANS=335 1707.9732 141.0 1576.915 1618.0 1558.9044 501.0 1445.8567 10000.0 1427.8461 1169.0 1365.8904 835.0 1347.8798 2980.0 1177.7491 1490.0 1159.7386 1657.0 943.566 905.0 910.5293 501.0 903.5347 334.0 892.5187 1059.0 850.5082 334.0 743.3884 501.0 740.3986 835.0 722.388 1196.0 662.3669 501.0 228.0273 167.0 210.0167 668.0 176.9354 1516.0 158.9248 1670.0 96.9691 905.0 78.9585 1323.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008J PEPMASS=1894.2847 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hepta-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C12:0-C12:0_(OH)-C14:0_(OH)/C12:0-P]|L2D (LMPTD00000121) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008J SCANS=336 1894.2847 10000.0 1876.2742 341.0 1814.3184 63.0 1796.3078 536.0 1694.1071 703.0 1678.1122 2023.0 1676.0965 76.0 1660.1016 305.0 1614.1408 63.0 1598.1459 260.0 1596.1302 869.0 1580.1353 412.0 1477.9346 800.0 1459.924 260.0 1397.9682 980.0 1379.9577 765.0 1199.8062 354.0 1181.7957 235.0 1179.78 551.0 1088.7378 73.0 999.6286 335.0 981.618 310.0 888.5602 181.0 864.5602 87.0 828.5391 91.0 708.4088 121.0 690.3982 413.0 648.3877 200.0 630.3771 217.0 612.3665 97.0 490.2206 101.0 448.21 184.0 430.1995 200.0 412.1889 98.0 176.9354 942.0 158.9248 2913.0 96.9691 324.0 78.9585 822.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008K PEPMASS=1684.0864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Lipid A hexa-acyl C4'-mono-phosphoryl C1-mono-phosphoryl di-glucosamine [P-C12:0_(OH)/C12:0-C14:0_(OH)/C10:0-C12:0_(OH)-C14:0_(OH)/NIL-P]|L2D (LMPTD00000021) [M-H]- PI=Xueli Guan Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008K SCANS=337 1684.0864 10000.0 1666.0758 718.0 1604.12 170.0 1586.1095 1124.0 1483.9087 1205.0 1467.9138 4237.0 1465.8982 254.0 1449.9033 863.0 1403.9424 154.0 1387.9475 591.0 1385.9318 1408.0 1369.9369 1651.0 1267.7362 1348.0 1249.7256 436.0 1187.7699 2262.0 1169.7593 2068.0 1042.696 157.0 989.6079 1420.0 971.5973 1233.0 860.5289 351.0 682.3931 242.0 680.3775 185.0 662.3669 524.0 620.3564 245.0 602.3458 148.0 466.2206 345.0 448.21 215.0 430.1995 151.0 176.9354 2907.0 158.9248 7373.0 96.9691 1102.0 78.9585 1955.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008L PEPMASS=824.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:3;O3 | HexCer 18:2;O2/24:1;O # [M+H]+ @RT 13.1 min (LMPTD00000277) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008L SCANS=1 107.0827 84.0 109.1011 105.0 121.1044 125.0 123.1147 125.0 135.1168 167.0 138.1364 42.0 147.1164 42.0 149.1333 125.0 151.1563 42.0 161.1388 42.0 163.146 63.0 175.1516 63.0 185.1414 42.0 193.1966 42.0 196.2079 42.0 209.1865 125.0 219.2064 42.0 233.2258 125.0 236.2453 84.0 240.2102 42.0 245.2274 250.0 247.2431 84.0 250.2515 1714.0 250.3978 42.0 250.7531 42.0 251.2594 84.0 252.2671 209.0 261.3795 42.0 262.2527 10000.0 262.4391 42.0 262.5466 84.0 263.2583 627.0 263.9787 42.0 264.2685 1923.0 264.6091 84.0 265.0657 63.0 280.2619 1589.0 281.2675 63.0 282.2875 334.0 283.2938 63.0 319.34 84.0 337.3534 84.0 347.3247 125.0 364.3559 209.0 376.3658 42.0 380.3553 105.0 382.3708 397.0 385.3866 42.0 390.3402 42.0 392.3487 42.0 394.3673 125.0 395.2645 63.0 406.3627 42.0 409.8818 42.0 420.3866 42.0 422.3555 42.0 424.3783 167.0 434.3976 42.0 442.3147 146.0 443.3563 42.0 478.8433 42.0 519.8082 42.0 551.5172 42.0 586.5927 42.0 598.596 188.0 599.6014 84.0 608.587 42.0 609.5745 42.0 614.5894 1902.0 615.5921 501.0 616.5982 42.0 625.4216 42.0 626.5884 6116.0 627.1325 42.0 627.5967 1463.0 627.9888 42.0 628.1014 42.0 628.6054 1002.0 629.6059 334.0 643.4637 42.0 644.5988 2634.0 645.4712 84.0 645.6047 334.0 645.8342 42.0 756.5561 42.0 764.4068 84.0 806.6522 669.0 807.6558 209.0 824.705 63.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008M PEPMASS=862.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Hex2Cer 34:1;O2 | Hex2Cer 18:1;O2/16:0 # [M+H]+ @RT 6.3 min (LMPTD00000300) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008M SCANS=2 109.1003 28.0 111.1001 28.0 123.1178 43.0 127.0388 43.0 135.1168 56.0 137.1304 28.0 145.0481 56.0 163.0385 28.0 197.1873 28.0 199.5658 28.0 200.1284 28.0 200.2391 514.0 201.2311 28.0 224.2376 28.0 233.2246 86.0 236.2375 343.0 237.2337 28.0 238.2521 586.0 239.2452 28.0 240.2326 28.0 247.2477 100.0 249.4334 43.0 250.2533 8303.0 250.3883 28.0 250.5074 28.0 250.6387 28.0 251.1909 28.0 251.2565 743.0 252.2681 757.0 253.2706 86.0 255.2474 43.0 256.2615 229.0 264.2688 10000.0 264.5163 28.0 264.5993 28.0 264.8026 28.0 265.2688 914.0 265.4963 43.0 266.2908 28.0 267.2616 43.0 268.0796 28.0 268.2633 900.0 269.2587 28.0 270.2788 171.0 280.2639 43.0 282.281 1357.0 283.2884 113.0 291.2823 28.0 294.2803 28.0 305.3043 28.0 309.2892 28.0 378.1867 28.0 426.3087 28.0 490.4998 1257.0 490.8035 28.0 491.4998 143.0 500.846 28.0 502.3914 46.0 502.499 2354.0 503.4989 457.0 504.2199 28.0 504.5144 600.0 505.5182 71.0 518.7929 28.0 518.8626 28.0 519.723 28.0 520.5093 6917.0 520.8169 43.0 521.1759 129.0 521.512 1529.0 522.0634 28.0 523.7201 28.0 562.5226 28.0 606.4051 28.0 682.5648 257.0 683.562 56.0 844.6124 1286.0 845.6194 343.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008N PEPMASS=972.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Hex2Cer 42:2;O2 | Hex2Cer 18:1;O2/24:1 # [M+H]+ @RT 16.5 min (LMPTD00000325) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008N SCANS=3 107.0986 52.0 107.9716 35.0 109.1053 52.0 121.1043 104.0 122.1272 35.0 163.071 35.0 191.1655 35.0 211.2 35.0 247.2365 87.0 252.2677 1042.0 253.4076 35.0 259.1574 35.0 262.2597 104.0 263.2602 35.0 263.3382 35.0 263.4003 69.0 263.7109 35.0 264.2699 10000.0 264.413 69.0 264.5072 69.0 264.8638 122.0 265.2724 1772.0 265.7197 35.0 266.2749 69.0 282.2788 1793.0 283.2788 174.0 349.354 35.0 366.3721 122.0 378.3686 35.0 408.3842 35.0 410.1757 35.0 599.7915 35.0 600.6103 382.0 601.517 35.0 601.6046 139.0 612.4965 35.0 612.6096 1320.0 613.4375 35.0 613.6102 278.0 614.4867 35.0 614.624 261.0 615.622 139.0 628.5282 35.0 629.2575 35.0 629.5134 52.0 630.0384 35.0 630.6194 2988.0 631.0248 87.0 631.3324 35.0 631.6174 1129.0 790.5386 35.0 792.6719 104.0 912.6168 35.0 954.7197 313.0 955.7072 69.0 972.7601 52.0 973.8902 35.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008O PEPMASS=808.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:3;O2 | HexCer 18:1;O2/24:2 # [M+H]+ @RT 14.3 min (LMPTD00000301) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008O SCANS=5 107.093 51.0 109.1048 51.0 119.0791 25.0 121.103 76.0 133.0881 25.0 135.1179 38.0 145.1486 38.0 149.1375 25.0 184.0732 25.0 211.2049 38.0 217.2008 25.0 236.2184 25.0 247.2392 51.0 250.2545 177.0 252.2677 733.0 253.2672 51.0 262.2527 2572.0 262.4296 38.0 263.2576 252.0 263.3918 38.0 263.5797 25.0 263.8448 25.0 264.0023 25.0 264.2686 10000.0 264.4791 76.0 264.626 25.0 264.7157 25.0 265.2699 657.0 265.5797 38.0 266.2816 152.0 266.8699 25.0 266.9616 25.0 280.264 303.0 281.2646 25.0 282.2786 1377.0 283.28 113.0 284.2722 25.0 305.3096 51.0 307.274 25.0 313.2771 38.0 319.2835 38.0 329.3254 25.0 347.3322 101.0 349.344 51.0 360.3452 25.0 364.3658 38.0 366.3723 63.0 388.3574 51.0 389.3568 38.0 406.3718 51.0 416.3812 38.0 442.3315 38.0 443.8887 25.0 444.3282 101.0 504.4724 25.0 509.3888 25.0 536.4809 25.0 537.4751 25.0 552.8004 25.0 577.5173 25.0 581.5581 25.0 598.5929 518.0 599.5974 51.0 607.3805 25.0 610.1625 25.0 610.5915 1604.0 610.7927 51.0 611.6014 354.0 612.6114 379.0 612.8371 25.0 613.6097 202.0 626.5534 25.0 627.4988 25.0 628.3298 25.0 628.6024 2425.0 629.6026 606.0 630.0062 25.0 746.4946 25.0 790.6588 1213.0 791.6648 291.0 792.1088 25.0 808.6712 101.0 809.6422 25.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008P PEPMASS=842.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:1;O3 | HexCer 18:1;O2/25:0;O # [M+H]+ @RT 26.5 min (LMPTD00000291) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008P SCANS=7 100.076 10.0 107.0837 50.0 109.1023 75.0 111.0787 10.0 115.0387 10.0 115.0824 10.0 117.0502 10.0 121.0992 155.0 123.1157 35.0 127.0379 10.0 135.1177 150.0 137.1339 30.0 145.038 10.0 149.1327 55.0 163.1449 20.0 165.1599 20.0 167.1613 15.0 171.0898 10.0 177.1458 20.0 198.2219 20.0 205.1939 10.0 211.2026 105.0 222.3286 10.0 235.2489 10.0 240.2328 10.0 247.1457 10.0 247.2451 321.0 248.2482 20.0 249.2435 15.0 250.258 65.0 251.2531 10.0 251.4068 10.0 252.2683 1807.0 252.6379 15.0 253.2708 135.0 254.2542 10.0 255.2851 15.0 257.0195 10.0 263.3912 30.0 263.9194 15.0 264.0089 10.0 264.0686 20.0 264.2687 10000.0 264.4644 20.0 264.5779 30.0 264.7228 30.0 264.8817 15.0 264.9861 10.0 265.1434 20.0 265.2687 742.0 265.3719 35.0 265.6379 15.0 265.9456 10.0 266.2832 150.0 266.5284 10.0 267.2869 80.0 268.2637 10.0 268.3138 10.0 268.4559 10.0 269.2673 10.0 276.2778 15.0 281.9716 15.0 282.2803 1206.0 283.2804 90.0 284.2909 145.0 285.302 171.0 286.2973 30.0 289.2416 10.0 289.5853 10.0 290.2473 10.0 291.2129 10.0 293.2887 10.0 302.3039 60.0 303.3028 60.0 307.2919 10.0 310.2952 10.0 319.2562 10.0 323.2615 10.0 345.3574 15.0 363.3593 20.0 377.3881 10.0 380.3916 296.0 381.3921 35.0 391.2817 10.0 394.3978 20.0 395.3949 20.0 396.394 15.0 398.3993 772.0 399.4044 50.0 403.3979 15.0 404.3925 15.0 408.3878 30.0 410.4009 35.0 421.3801 20.0 422.4025 110.0 423.4021 10.0 424.436 10.0 438.3934 40.0 439.4285 10.0 440.404 70.0 441.3985 10.0 444.3285 50.0 445.3195 15.0 445.5026 10.0 509.481 10.0 523.4637 10.0 551.3347 20.0 558.308 10.0 578.5821 20.0 584.3791 10.0 586.6188 10.0 587.6272 10.0 598.6401 20.0 604.6426 10.0 605.6341 15.0 607.3869 40.0 607.4686 10.0 608.3869 10.0 614.6218 30.0 615.6392 15.0 616.6434 110.0 617.5192 10.0 617.6333 20.0 626.6259 40.0 627.6318 15.0 628.6368 20.0 630.5955 15.0 631.6721 20.0 632.6329 2201.0 633.0577 15.0 633.2503 10.0 633.353 10.0 633.6407 351.0 634.3678 10.0 634.5348 10.0 635.049 15.0 635.9879 10.0 641.4808 10.0 641.778 10.0 642.4923 20.0 642.6627 10.0 643.3761 30.0 643.5335 20.0 643.6535 40.0 644.1121 30.0 644.3267 15.0 644.4519 10.0 644.635 5263.0 644.8811 10.0 644.9938 40.0 645.1973 25.0 645.3372 20.0 645.4569 20.0 645.6383 1569.0 646.0632 16.0 646.2707 10.0 646.6463 1284.0 647.4191 15.0 647.497 10.0 647.6479 150.0 648.0359 10.0 648.5295 10.0 648.6928 10.0 650.3888 15.0 658.1142 10.0 659.463 15.0 660.2231 10.0 660.4591 10.0 660.6669 176.0 661.3969 20.0 661.5084 10.0 661.6686 662.0 661.9415 20.0 662.656 3694.0 662.9956 35.0 663.4501 40.0 663.6537 672.0 663.9776 15.0 664.6539 10.0 665.1614 10.0 665.6746 10.0 678.6681 50.0 679.6814 80.0 680.6824 231.0 704.639 10.0 714.6146 10.0 788.6693 10.0 806.6928 35.0 807.6953 10.0 822.655 10.0 824.6985 381.0 825.2911 15.0 825.6953 140.0 826.0827 10.0 841.7205 10.0 842.7765 30.0 843.4172 10.0 843.6839 20.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008Q PEPMASS=800.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 40:1;O3 | HexCer 16:1;O2/24:0;O # [M+H]+ | HexCer 40:1;O3 | HexCer 18:1;O2/22:0;O # [M+H]+ @RT 18.3 min (LMPTD00000339) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008Q SCANS=10 107.0864 54.0 109.1041 87.0 111.118 44.0 112.1187 11.0 121.1005 174.0 123.1175 33.0 125.1196 22.0 127.0317 16.0 127.0984 11.0 127.1526 11.0 135.1192 163.0 136.1163 11.0 137.1361 11.0 145.0498 27.0 149.1335 60.0 150.1421 16.0 151.159 16.0 163.1467 33.0 165.1674 33.0 165.5492 11.0 170.1894 16.0 183.1708 44.0 193.2093 11.0 197.1938 16.0 198.2196 11.0 207.2149 11.0 209.1921 16.0 211.2071 76.0 219.2124 113.0 221.2486 11.0 224.2379 588.0 224.7346 11.0 225.2378 76.0 233.2247 38.0 235.2458 11.0 235.4556 22.0 235.5065 11.0 235.9676 12.0 236.2378 4536.0 236.4713 22.0 236.6471 11.0 236.7805 16.0 237.2375 261.0 237.4011 11.0 237.4955 11.0 237.6291 22.0 238.2516 278.0 239.288 33.0 247.2425 316.0 248.2524 33.0 249.2744 11.0 250.2547 940.0 251.2548 98.0 251.4443 11.0 252.2677 1411.0 252.523 11.0 253.2706 131.0 254.1227 11.0 254.2485 397.0 255.2475 44.0 261.5776 11.0 262.2511 11.0 262.7919 11.0 263.4008 33.0 263.7108 11.0 263.8599 11.0 264.0506 22.0 264.1382 22.0 264.2681 8527.0 264.4321 11.0 264.5258 56.0 264.6091 27.0 264.7275 16.0 264.7917 11.0 264.955 11.0 265.0297 11.0 265.1693 16.0 265.2725 958.0 265.5699 11.0 265.6447 11.0 265.8377 22.0 266.0052 11.0 266.2797 109.0 267.2937 11.0 267.6942 11.0 268.2634 120.0 275.2377 11.0 282.2787 1034.0 282.4087 11.0 283.2789 109.0 284.7094 11.0 285.3037 16.0 291.2721 11.0 294.275 11.0 303.3015 33.0 310.3472 11.0 315.2241 16.0 320.3034 11.0 321.3159 22.0 331.2705 11.0 333.2606 11.0 338.3393 267.0 339.342 44.0 349.2628 11.0 349.3296 11.0 350.3446 22.0 352.363 44.0 355.1705 11.0 356.3524 675.0 356.7298 11.0 357.3537 82.0 362.3449 22.0 363.2485 11.0 366.3723 82.0 367.3773 44.0 368.3449 22.0 370.3747 65.0 371.3767 22.0 378.373 11.0 380.3516 49.0 384.2308 11.0 384.3815 261.0 385.3834 38.0 390.3755 11.0 391.3237 11.0 393.3346 11.0 394.3658 44.0 396.3571 71.0 397.3822 11.0 398.368 65.0 399.3271 27.0 408.3845 11.0 409.2845 11.0 409.3867 11.0 410.3724 11.0 414.3092 22.0 416.3015 49.0 421.3798 11.0 424.3699 11.0 425.3794 11.0 426.3923 33.0 430.3043 22.0 434.3812 11.0 444.3349 131.0 445.3206 16.0 481.4302 11.0 484.4349 11.0 536.5271 16.0 556.5735 44.0 558.4361 11.0 562.5791 16.0 572.5869 33.0 574.5926 120.0 575.5832 33.0 584.5716 44.0 584.9664 16.0 585.5737 22.0 586.614 11.0 588.5107 11.0 588.6493 11.0 588.996 11.0 589.5905 16.0 590.1604 11.0 590.585 2585.0 590.9787 11.0 591.0532 11.0 591.5931 501.0 591.7628 11.0 592.5508 22.0 592.7785 11.0 599.7175 11.0 600.5924 33.0 601.2552 11.0 601.4679 16.0 601.5897 22.0 601.9985 11.0 602.2189 16.0 602.5872 10000.0 602.9508 33.0 603.1018 11.0 603.2811 16.0 603.3775 11.0 603.5897 2456.0 603.8242 38.0 604.1123 22.0 604.304 11.0 604.6012 1208.0 604.7916 22.0 604.9613 11.0 605.1772 22.0 605.6017 245.0 605.7446 11.0 605.8953 11.0 606.1135 11.0 606.6591 16.0 607.011 11.0 607.2876 11.0 607.8337 11.0 609.8047 11.0 618.516 22.0 618.6176 11.0 619.4426 16.0 619.622 54.0 620.2259 22.0 620.595 4430.0 620.895 16.0 620.9927 11.0 621.1835 11.0 621.6003 834.0 621.7812 16.0 621.9158 11.0 622.112 11.0 637.6305 16.0 638.6298 44.0 764.645 44.0 765.659 16.0 782.6458 841.0 782.8703 16.0 783.113 16.0 783.4271 16.0 783.6518 348.0 783.8413 11.0 800.6904 22.0 801.6756 22.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008R PEPMASS=822.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:3;O2 | HexCer 18:2;O2/25:1 # [M+H]+ @RT 16.5 min (LMPTD00000335) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008R SCANS=12 105.0649 22.0 107.0809 33.0 109.1036 22.0 111.1196 11.0 117.0921 11.0 121.1027 38.0 123.1136 16.0 133.107 22.0 135.1188 33.0 137.1333 11.0 139.1347 11.0 151.1599 16.0 159.1281 16.0 160.082 16.0 161.1307 38.0 163.1499 33.0 177.1608 22.0 184.1708 11.0 191.1808 11.0 209.1961 22.0 212.2111 11.0 233.2345 11.0 237.2304 16.0 245.2239 66.0 248.2387 22.0 249.4137 11.0 250.2535 994.0 250.3573 11.0 250.5737 11.0 251.2504 55.0 252.2704 27.0 261.3937 33.0 261.6599 11.0 261.7452 22.0 261.8757 11.0 262.0012 11.0 262.1036 16.0 262.252 10000.0 262.4484 55.0 262.5775 44.0 262.778 16.0 262.8541 22.0 262.9269 11.0 263.0234 22.0 263.142 11.0 263.2561 677.0 263.3573 16.0 263.4346 16.0 263.5643 11.0 263.6554 16.0 264.2683 333.0 265.2712 33.0 276.2691 110.0 280.2626 1255.0 281.2723 137.0 282.2779 33.0 283.2766 22.0 294.2782 22.0 301.1621 11.0 307.2486 11.0 319.3581 11.0 341.0303 11.0 345.3456 22.0 349.3432 11.0 363.3657 76.0 364.3817 11.0 380.3902 120.0 392.3889 33.0 404.3922 22.0 412.3126 11.0 422.398 44.0 423.3984 22.0 424.3078 11.0 432.4385 11.0 442.3144 98.0 523.4785 11.0 524.4221 11.0 535.4763 11.0 542.5358 11.0 549.4809 11.0 551.5003 22.0 563.4829 11.0 569.4572 16.0 596.5568 11.0 612.6095 415.0 613.2327 11.0 613.6145 98.0 614.0415 11.0 624.6106 1415.0 624.9112 11.0 625.3385 16.0 625.6138 229.0 626.034 11.0 626.3149 11.0 626.6278 404.0 626.9662 16.0 627.6269 87.0 640.4644 11.0 641.5292 11.0 642.6219 2101.0 642.823 11.0 643.002 22.0 643.1658 11.0 643.2952 11.0 643.3987 11.0 643.6262 448.0 643.932 11.0 647.7543 11.0 786.6614 16.0 801.9402 11.0 804.6714 911.0 805.6796 218.0 821.6658 16.0 822.6587 49.0 823.6816 27.0 846.7007 11.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008S PEPMASS=890.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 42:2;O2 | SHexCer 18:1;O2/24:1 # [M+H]+ @RT 8.4 min (LMPTD00000320) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008S SCANS=13 100.0738 3.0 107.0877 28.0 108.0773 3.0 109.1016 28.0 111.1163 17.0 114.0775 6.0 117.0666 5.0 121.1038 56.0 122.1043 3.0 123.1173 23.0 125.1318 8.0 127.0418 14.0 128.1186 6.0 133.1095 6.0 135.1167 43.0 137.1362 9.0 139.0547 3.0 139.1269 6.0 141.138 6.0 144.0807 3.0 145.0499 5.0 149.0277 3.0 149.1316 23.0 151.1516 9.0 163.0605 3.0 163.1437 9.0 165.1644 16.0 170.147 5.0 177.1586 6.0 181.1975 3.0 183.1808 3.0 191.1773 6.0 198.1949 9.0 204.9635 3.0 207.1997 6.0 208.0132 5.0 208.1899 5.0 211.2066 28.0 211.5008 5.0 212.2286 3.0 214.0982 3.0 221.226 5.0 235.2497 6.0 236.2487 3.0 238.2353 3.0 239.2837 3.0 247.246 81.0 248.2431 11.0 249.2584 5.0 250.2598 9.0 251.4256 8.0 252.2688 864.0 252.454 7.0 252.8054 3.0 252.8476 5.0 253.0991 3.0 253.272 74.0 253.5392 3.0 253.6189 3.0 253.6757 3.0 254.3099 3.0 263.0403 6.0 263.2091 3.0 263.4005 59.0 263.7137 3.0 263.7897 6.0 263.8714 12.0 264.0319 28.0 264.1152 12.0 264.2685 10000.0 264.482 14.0 264.5465 12.0 264.6376 19.0 264.771 22.0 264.8524 19.0 264.9856 11.0 265.0742 5.0 265.2744 1240.0 265.442 3.0 265.6304 9.0 265.6981 6.0 265.7732 6.0 265.9277 3.0 266.003 11.0 266.0879 9.0 266.2106 6.0 266.2843 127.0 266.4849 9.0 266.652 3.0 266.7992 3.0 266.9737 3.0 267.116 5.0 267.2021 6.0 267.2841 25.0 267.4329 6.0 267.6443 8.0 267.7946 3.0 268.0117 3.0 268.244 9.0 268.371 3.0 268.8894 3.0 269.6429 5.0 270.02 3.0 270.4393 3.0 273.6791 3.0 273.7973 3.0 275.2343 6.0 277.2488 3.0 278.2558 6.0 279.2914 3.0 281.3536 8.0 281.8845 3.0 282.0485 6.0 282.2798 1221.0 282.481 8.0 282.5804 3.0 282.6871 6.0 283.2847 121.0 284.2363 3.0 285.3039 5.0 289.252 3.0 294.2898 3.0 295.3126 3.0 296.3004 5.0 306.2893 5.0 310.3145 6.0 319.2909 3.0 320.4589 3.0 324.2786 3.0 331.2521 3.0 331.3357 16.0 331.3914 3.0 337.2778 3.0 343.2632 3.0 347.3492 3.0 349.348 73.0 350.3468 9.0 353.2964 3.0 361.2678 3.0 362.2865 5.0 366.3746 129.0 366.4572 3.0 367.375 26.0 368.3576 3.0 368.5829 3.0 378.3745 31.0 379.3763 9.0 380.3408 3.0 390.2851 3.0 390.3729 16.0 391.3098 3.0 400.3986 3.0 408.3884 47.0 409.2944 5.0 409.3901 16.0 418.3972 3.0 426.3311 12.0 427.3075 8.0 433.3507 3.0 439.3721 5.0 444.3311 168.0 444.6708 3.0 445.3388 26.0 462.347 3.0 476.4174 5.0 483.4588 3.0 484.4577 3.0 534.8909 3.0 538.0814 3.0 548.5411 3.0 595.5699 3.0 598.6011 3.0 600.6112 581.0 601.3932 3.0 601.6114 140.0 602.0315 3.0 602.1442 3.0 604.1865 3.0 604.5377 3.0 608.9235 3.0 609.1628 3.0 609.5154 3.0 610.5802 9.0 611.1287 5.0 611.5774 3.0 612.0317 3.0 612.3679 3.0 612.6078 1742.0 612.8831 9.0 613.0507 16.0 613.3042 3.0 613.613 421.0 613.9084 8.0 614.0625 6.0 614.2816 3.0 614.6245 479.0 614.9056 5.0 615.0321 3.0 615.1713 3.0 615.3485 3.0 615.6287 202.0 615.9561 3.0 616.1026 3.0 616.2347 3.0 616.3234 3.0 616.4754 3.0 616.5767 3.0 617.5399 3.0 620.1925 3.0 620.8788 3.0 628.5527 3.0 628.6601 3.0 629.5124 6.0 629.7113 3.0 629.9118 3.0 630.0527 3.0 630.1808 3.0 630.3025 3.0 630.6182 2231.0 630.852 9.0 630.9641 12.0 631.1545 3.0 631.2603 6.0 631.443 9.0 631.6211 632.0 632.0007 5.0 632.1482 5.0 632.4768 3.0 632.7449 3.0 633.2558 3.0 633.6178 5.0 633.7976 3.0 642.6264 3.0 648.6428 5.0 655.5594 3.0 658.8815 3.0 672.6377 6.0 683.1714 3.0 762.6552 3.0 774.6635 12.0 775.6688 5.0 790.0733 12.0 791.1109 8.0 791.6314 5.0 791.7893 6.0 792.2 5.0 792.3398 3.0 792.6701 2027.0 793.038 12.0 793.3454 16.0 793.6719 730.0 793.9439 9.0 794.1968 5.0 794.4115 11.0 794.654 5.0 794.7926 3.0 794.9615 6.0 795.1954 3.0 795.2701 3.0 795.6558 3.0 796.03 3.0 796.6231 3.0 799.1855 3.0 890.6595 5.0 891.5978 9.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008T PEPMASS=934.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 44:2;O3 | SHexCer 18:1;O2/26:1;O # [M+H]+ @RT 10.5 min (LMPTD00000317) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008T SCANS=14 107.0931 64.0 109.1011 128.0 121.0989 128.0 135.1186 128.0 211.2104 128.0 247.2429 383.0 252.2679 1084.0 253.2747 159.0 264.2681 10000.0 264.5664 64.0 264.5996 64.0 265.2685 957.0 266.2731 191.0 270.3217 383.0 271.3186 509.0 272.3032 64.0 273.1491 64.0 282.2809 1307.0 283.2925 96.0 341.3415 64.0 347.3459 64.0 392.3908 223.0 410.3978 254.0 411.4055 96.0 422.404 64.0 444.334 96.0 452.4086 223.0 472.2319 64.0 611.6129 64.0 628.6338 191.0 640.6671 64.0 643.6277 64.0 644.6356 1212.0 645.6451 287.0 656.2702 64.0 656.6343 5281.0 657.0983 128.0 657.6392 1467.0 658.6516 861.0 659.6553 446.0 674.6459 1467.0 675.3319 64.0 675.6507 765.0 685.4325 64.0 828.5189 64.0 836.6976 383.0 837.7033 128.0 838.6799 191.0 934.5981 64.0 935.5809 96.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008U PEPMASS=742.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 37:1;O2 | HexCer 18:1;O2/19:0 # [M+H]+ @RT 12.3 min (LMPTD00000324) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008U SCANS=15 121.1018 62.0 149.1275 31.0 165.1623 31.0 247.2458 154.0 250.2548 154.0 252.2665 754.0 253.2717 77.0 254.2693 46.0 263.3963 92.0 264.2683 10000.0 264.7145 62.0 265.2724 953.0 266.2834 123.0 268.2708 31.0 278.2844 615.0 279.2887 62.0 282.2807 1062.0 282.5016 31.0 283.2808 92.0 284.3139 31.0 296.2992 123.0 298.311 292.0 430.3186 31.0 444.3278 185.0 458.3408 31.0 532.5477 462.0 533.5518 92.0 544.5446 1692.0 544.6937 31.0 545.5532 292.0 546.5562 492.0 547.5748 77.0 562.5556 3446.0 562.858 62.0 563.2696 31.0 563.5637 677.0 563.7419 31.0 580.5947 31.0 601.4935 46.0 685.4361 338.0 688.583 31.0 724.6088 1630.0 724.8058 46.0 725.6182 554.0 726.4605 46.0 742.5632 77.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008V PEPMASS=784.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 40:1;O2 | HexCer 18:1;O2/22:0 # [M+H]+ @RT 19.4 min (LMPTD00000295) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008V SCANS=17 109.0982 51.0 121.1021 51.0 123.1045 51.0 123.1253 101.0 175.1377 76.0 224.2315 101.0 236.2381 1112.0 237.241 51.0 250.2493 354.0 252.2671 960.0 253.2712 51.0 254.2546 152.0 263.3979 51.0 264.2688 10000.0 264.5086 76.0 265.2711 910.0 266.2789 51.0 268.2592 51.0 282.2794 1162.0 283.2894 152.0 305.3011 51.0 340.3563 278.0 341.3589 51.0 361.2663 51.0 368.38 51.0 396.3285 51.0 416.2941 51.0 444.332 177.0 511.3835 51.0 573.357 51.0 574.5876 657.0 575.6001 51.0 584.6636 51.0 586.5947 1819.0 587.595 278.0 588.6049 606.0 589.606 152.0 604.6039 3183.0 605.6047 505.0 643.5896 76.0 685.4421 101.0 766.6598 1566.0 767.6598 556.0 768.145 51.0 784.5708 76.0 784.678 76.0 785.6358 51.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008W PEPMASS=856.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:1;O3 | HexCer 18:1;O2/26:0;O # [M+H]+ @RT 28.1 min (LMPTD00000308) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008W SCANS=18 107.0827 43.0 109.1 43.0 111.1196 43.0 121.1069 86.0 123.1232 43.0 135.1153 108.0 151.1592 43.0 165.1623 43.0 211.198 43.0 247.236 172.0 251.9233 43.0 252.2676 1551.0 252.7905 43.0 253.2693 172.0 263.4124 43.0 264.1444 43.0 264.2684 10000.0 264.4518 43.0 265.2713 1034.0 266.2935 86.0 267.2852 43.0 276.2929 43.0 277.2605 43.0 278.2775 65.0 282.2814 948.0 283.2892 172.0 284.2938 86.0 292.2898 108.0 310.3019 65.0 377.3806 43.0 394.4039 323.0 412.4156 819.0 413.4126 86.0 424.4111 43.0 436.4195 86.0 444.3469 43.0 445.3412 65.0 447.9569 43.0 454.4309 65.0 523.4606 43.0 537.4882 43.0 628.6375 65.0 630.6653 108.0 631.6565 43.0 641.6415 43.0 646.6513 1185.0 647.6638 215.0 658.646 4610.0 658.9053 65.0 659.0962 43.0 659.5184 43.0 659.6552 1465.0 660.6628 1077.0 660.8843 43.0 661.6671 43.0 674.6745 43.0 676.6569 1745.0 677.6641 451.0 686.4425 43.0 771.6312 43.0 798.6632 43.0 838.7205 430.0 839.7028 86.0 855.7706 43.0 856.7476 259.0 857.7802 65.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008X PEPMASS=840.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:1;O2 | HexCer 18:1;O2/26:0 # [M+H]+ @RT 29.2 min (LMPTD00000340) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008X SCANS=19 107.085 22.0 109.1023 56.0 121.0989 56.0 133.0836 22.0 135.1244 45.0 137.1329 22.0 149.1427 22.0 178.1612 22.0 211.204 22.0 233.1797 22.0 247.2486 79.0 252.268 731.0 253.273 90.0 263.2773 22.0 264.0422 22.0 264.2679 10000.0 264.3822 22.0 264.4734 45.0 264.6182 45.0 264.8849 22.0 265.0379 22.0 265.1708 22.0 265.269 787.0 265.5615 22.0 265.7777 34.0 266.2677 34.0 267.5606 22.0 282.2801 1237.0 283.2779 90.0 292.2987 225.0 310.311 22.0 393.243 22.0 396.416 304.0 411.3231 34.0 413.4678 22.0 420.4371 22.0 444.3294 112.0 521.4527 22.0 537.4883 45.0 538.4941 22.0 540.4138 22.0 550.506 22.0 551.4904 22.0 552.5069 22.0 560.8849 22.0 563.5341 22.0 614.6127 22.0 630.6499 360.0 631.6589 45.0 642.6548 1371.0 642.87 34.0 643.4134 34.0 643.6586 247.0 644.6669 562.0 645.6688 101.0 660.6642 2050.0 661.6603 315.0 755.588 22.0 804.6581 22.0 822.7102 853.0 823.7132 292.0 839.745 22.0 840.7392 112.0 841.7204 112.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008Y PEPMASS=840.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:2;O3 | HexCer 18:1;O2/25:1;O # [M+H]+ @RT 20.5 min (LMPTD00000353) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008Y SCANS=20 107.0861 32.0 108.0826 14.0 109.1008 87.0 111.1174 27.0 112.122 9.0 121.1007 119.0 121.2434 9.0 122.1044 9.0 123.1152 82.0 125.131 18.0 127.0354 27.0 133.0899 23.0 135.1166 128.0 136.1167 9.0 137.1337 37.0 145.0871 9.0 148.058 9.0 149.1331 41.0 151.151 46.0 163.1512 18.0 165.1614 27.0 170.1767 9.0 178.1567 18.0 179.1824 18.0 181.1912 18.0 183.1779 14.0 193.1928 9.0 197.1803 18.0 198.2184 37.0 201.7123 9.0 203.0986 9.0 205.1907 9.0 211.208 92.0 221.2245 18.0 224.181 9.0 231.194 9.0 233.2138 18.0 236.2291 9.0 238.2501 60.0 240.2565 9.0 247.244 302.0 248.2477 23.0 249.2531 18.0 250.255 339.0 251.2612 55.0 251.4437 18.0 252.111 9.0 252.2676 1540.0 252.4635 18.0 252.5568 9.0 253.1328 9.0 253.2715 124.0 254.2818 18.0 256.2202 27.0 262.3387 9.0 263.2799 14.0 263.407 27.0 263.6128 14.0 263.7536 14.0 263.8531 9.0 264.0664 27.0 264.2685 10000.0 264.5128 37.0 264.6061 18.0 264.6991 14.0 264.7868 27.0 264.8983 9.0 264.973 9.0 265.0582 27.0 265.2693 1067.0 265.4874 9.0 265.6129 18.0 265.6628 18.0 265.8583 9.0 265.9955 14.0 266.0871 18.0 266.2833 137.0 267.2811 14.0 267.4203 9.0 268.2569 37.0 277.2453 14.0 278.2827 23.0 281.3636 9.0 282.2801 1358.0 282.4824 14.0 282.5887 9.0 282.6402 9.0 282.7603 18.0 283.2782 92.0 283.3611 9.0 284.2669 27.0 289.2535 9.0 294.2838 9.0 299.2778 14.0 308.2764 9.0 310.2682 14.0 312.3657 9.0 317.2993 9.0 319.2835 9.0 322.2807 9.0 324.2988 9.0 326.3232 9.0 333.3485 23.0 336.2872 9.0 336.3621 9.0 343.3367 9.0 350.2956 14.0 351.3609 64.0 361.2561 9.0 361.3489 46.0 375.3844 9.0 378.376 200.0 379.3755 18.0 380.3895 55.0 381.3943 9.0 390.3077 9.0 390.3712 18.0 391.2961 14.0 392.3827 23.0 392.8619 9.0 394.3904 9.0 396.3821 307.0 397.3951 27.0 405.3266 9.0 406.375 23.0 408.3875 137.0 410.4019 9.0 414.3121 9.0 419.364 9.0 420.378 46.0 421.3828 9.0 422.4224 9.0 426.3255 9.0 434.4023 18.0 438.3916 133.0 439.3868 14.0 439.7386 9.0 444.3306 105.0 447.1085 9.0 452.4102 14.0 460.3958 9.0 471.1948 9.0 504.438 9.0 518.4796 9.0 518.7561 9.0 541.3685 9.0 553.4843 9.0 576.5736 9.0 577.5762 9.0 585.5921 18.0 591.5293 9.0 596.6006 32.0 597.593 9.0 602.6192 27.0 612.6037 37.0 613.6024 9.0 614.6153 119.0 615.6245 37.0 624.6152 41.0 625.6087 9.0 628.5088 9.0 629.5197 9.0 630.3136 9.0 630.6195 1538.0 631.1336 14.0 631.3387 14.0 631.6225 339.0 635.499 9.0 640.4559 18.0 641.3644 9.0 641.6242 27.0 642.1528 14.0 642.3079 9.0 642.6189 5842.0 642.9675 27.0 643.1918 18.0 643.4787 23.0 643.6231 1134.0 643.8691 9.0 644.0233 9.0 644.2464 9.0 644.6363 935.0 644.7994 9.0 644.9177 14.0 645.402 9.0 645.6392 247.0 646.2706 9.0 647.0565 9.0 647.9189 9.0 652.6285 9.0 659.5415 9.0 660.3541 9.0 660.459 9.0 660.6267 2742.0 661.0518 9.0 661.1847 9.0 661.3246 9.0 661.6319 513.0 662.2696 14.0 662.5979 9.0 662.9394 9.0 755.5125 14.0 790.6251 9.0 804.6821 9.0 822.686 330.0 823.6855 110.0 839.6431 14.0 840.6868 37.0 841.6992 9.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000008Z PEPMASS=918.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 44:2;O2 | SHexCer 18:1;O2/26:1 # [M+H]+ @RT 11.1 min (LMPTD00000329) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000008Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000008Z SCANS=21 107.0864 24.0 109.1033 19.0 110.1044 10.0 111.1163 14.0 121.0987 48.0 135.1156 43.0 137.1329 10.0 145.0414 10.0 149.1293 19.0 151.1504 10.0 153.157 10.0 163.1493 10.0 165.1691 19.0 170.1567 10.0 184.2531 10.0 198.2234 10.0 211.2078 28.0 219.2128 10.0 239.1505 14.0 247.2452 96.0 252.2683 708.0 253.2721 91.0 256.2919 10.0 263.1572 10.0 263.2566 10.0 263.4044 28.0 263.5215 10.0 263.8245 10.0 263.8916 10.0 263.9897 19.0 264.2683 10000.0 264.4483 19.0 264.5064 19.0 264.5785 28.0 264.6823 19.0 264.8068 19.0 265.0344 19.0 265.1307 19.0 265.2732 1274.0 265.4698 19.0 265.5573 24.0 265.7125 10.0 265.8456 14.0 265.9454 14.0 266.2805 56.0 266.8281 14.0 267.1699 10.0 280.2674 10.0 282.0142 10.0 282.1839 10.0 282.2791 1092.0 282.4342 10.0 283.2866 86.0 292.3072 14.0 293.2972 10.0 319.256 10.0 324.3078 10.0 355.086 10.0 359.3674 19.0 377.3779 62.0 378.3654 14.0 383.8933 10.0 393.3877 10.0 394.4087 100.0 395.404 24.0 408.3003 10.0 409.2905 10.0 418.4021 38.0 426.3253 10.0 434.4159 10.0 436.4174 67.0 444.3283 114.0 445.33 10.0 506.2613 10.0 628.6423 440.0 629.6444 86.0 638.5043 10.0 640.4728 10.0 640.6373 1490.0 640.952 10.0 641.3769 10.0 641.6432 401.0 641.961 10.0 642.6554 593.0 643.0707 10.0 643.2 19.0 643.6588 143.0 643.9766 10.0 658.6496 1723.0 658.8948 19.0 659.135 10.0 659.6505 526.0 660.0391 14.0 749.6617 10.0 782.5912 10.0 819.2192 10.0 819.6636 10.0 820.7006 1343.0 820.987 10.0 821.2941 10.0 821.4257 10.0 821.5719 10.0 821.7083 612.0 823.2314 10.0 918.6785 10.0 919.7458 10.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000090 PEPMASS=824.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:3;O3 | HexCer 18:1;O2/24:2;O # [M+H]+ | HexCer 42:3;O3 | HexCer 18:2;O2/24:1;O # [M+H]+ @RT 13.1 min (LMPTD00000327) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000090 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000090 SCANS=22 105.0747 42.0 107.0855 31.0 109.1028 177.0 111.1199 73.0 117.0664 21.0 119.0876 42.0 121.1035 167.0 123.1171 146.0 125.1313 42.0 128.1069 21.0 131.0863 21.0 133.0975 21.0 135.1169 125.0 137.1336 94.0 145.0533 21.0 147.1142 42.0 149.1347 63.0 161.1376 21.0 163.1537 63.0 165.1686 21.0 175.1029 21.0 175.1541 21.0 177.107 21.0 177.1613 42.0 179.1811 31.0 189.1741 21.0 191.1766 42.0 193.195 21.0 194.1819 21.0 198.2219 21.0 209.1909 94.0 211.2058 42.0 212.5926 21.0 221.1953 42.0 226.224 21.0 233.2284 84.0 236.2447 42.0 238.1832 21.0 239.2519 21.0 245.2267 229.0 246.2307 21.0 247.2456 125.0 249.2501 21.0 250.254 1127.0 250.4597 21.0 251.2518 146.0 252.2664 731.0 252.6445 21.0 253.2708 63.0 255.2787 21.0 261.2722 31.0 261.3832 63.0 261.9736 21.0 262.0665 52.0 262.2522 9228.0 262.501 65.0 262.5801 31.0 262.6595 21.0 262.8166 21.0 263.0896 21.0 263.1558 21.0 263.2566 678.0 263.3876 31.0 263.487 31.0 263.6858 21.0 263.8241 21.0 264.0469 23.0 264.2681 5395.0 264.49 42.0 264.786 52.0 264.9465 31.0 265.2731 585.0 265.4949 21.0 265.8208 21.0 266.2836 188.0 267.2935 31.0 268.3038 21.0 270.2496 21.0 273.2232 21.0 277.2946 31.0 280.2622 1002.0 281.2677 94.0 282.2774 866.0 283.2815 63.0 290.2454 21.0 291.298 21.0 294.2556 21.0 298.2705 31.0 305.3025 21.0 312.2914 21.0 315.3009 21.0 317.3219 42.0 319.3374 94.0 322.2654 21.0 323.3143 21.0 324.2892 21.0 326.2841 21.0 329.3176 21.0 335.3313 21.0 337.3406 52.0 347.326 31.0 362.3424 63.0 364.3562 125.0 366.3721 42.0 376.3569 31.0 377.3414 21.0 378.3629 63.0 380.2607 21.0 380.3453 42.0 382.3701 313.0 383.3695 84.0 389.3015 21.0 392.3579 63.0 394.3695 125.0 404.3432 31.0 405.3338 21.0 406.3678 31.0 407.3701 21.0 418.3688 21.0 420.3774 42.0 422.3625 63.0 423.375 42.0 424.3747 94.0 425.3747 21.0 432.3736 21.0 442.3137 125.0 444.3283 63.0 446.404 21.0 474.4256 21.0 478.4792 21.0 514.4405 21.0 525.4923 21.0 537.5089 21.0 544.5091 21.0 551.5089 42.0 560.5476 31.0 561.5385 21.0 565.5401 21.0 566.5184 21.0 580.5856 42.0 581.5724 21.0 584.596 31.0 586.5877 63.0 587.6056 42.0 596.579 63.0 597.4828 31.0 598.5939 188.0 599.595 63.0 608.5768 94.0 609.5596 21.0 610.5706 21.0 612.4908 21.0 614.5846 2238.0 615.5893 407.0 616.6012 21.0 624.5471 42.0 625.5107 84.0 625.7564 21.0 626.0053 21.0 626.1195 42.0 626.3436 21.0 626.5838 10000.0 626.8544 42.0 627.0771 21.0 627.2121 31.0 627.3399 21.0 627.5892 1916.0 627.9023 21.0 628.0302 63.0 628.1708 21.0 628.4508 21.0 628.6 1294.0 629.6094 271.0 632.2718 21.0 642.4919 21.0 644.5981 3686.0 644.96 21.0 645.3055 31.0 645.5999 668.0 646.9525 21.0 650.0651 21.0 683.5783 21.0 686.6019 21.0 755.5476 21.0 756.5517 21.0 788.627 21.0 789.6507 21.0 806.6508 480.0 807.6478 188.0 823.638 31.0 824.6648 84.0 825.5324 21.0 825.6545 21.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000091 PEPMASS=796.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:2;O2 | HexCer 17:1;O2/24:1 # [M+H]+ | HexCer 41:2;O2 | HexCer 18:1;O2/23:1 # [M+H]+ @RT 16.4 min (LMPTD00000315) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000091 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000091 SCANS=23 105.0648 12.0 107.0864 31.0 109.102 62.0 121.0997 56.0 133.086 12.0 135.1221 31.0 137.1338 19.0 145.0529 31.0 149.1353 25.0 152.1204 12.0 153.1478 12.0 184.2082 12.0 194.3529 19.0 196.1923 12.0 198.2198 12.0 211.2042 62.0 219.2078 12.0 224.2393 31.0 233.2246 25.0 236.2377 379.0 237.2394 50.0 238.2521 186.0 239.2496 31.0 240.2555 25.0 247.2446 124.0 248.2493 12.0 249.1458 12.0 249.8872 12.0 249.984 12.0 250.2543 2180.0 250.4036 12.0 250.467 25.0 250.6039 12.0 251.2588 168.0 251.4434 25.0 252.2687 819.0 252.5071 12.0 253.2697 62.0 253.3184 12.0 254.2536 75.0 261.2726 19.0 263.2349 12.0 263.3086 12.0 263.3942 62.0 263.6365 12.0 263.7276 12.0 263.7889 19.0 263.8685 25.0 264.0103 31.0 264.113 12.0 264.2687 10000.0 264.4854 12.0 264.567 25.0 264.7088 37.0 264.7643 19.0 264.8426 19.0 264.9303 12.0 264.9968 19.0 265.0798 12.0 265.1297 12.0 265.2726 907.0 265.512 12.0 265.8712 12.0 266.011 12.0 266.0823 12.0 266.1608 12.0 266.2897 81.0 267.3107 12.0 268.263 286.0 268.6469 12.0 269.0485 12.0 269.2661 12.0 277.2384 12.0 281.3708 19.0 282.2798 1320.0 283.2812 99.0 292.2658 12.0 305.2953 12.0 317.3249 12.0 335.3323 99.0 349.3395 12.0 352.3522 118.0 353.8644 12.0 364.3608 25.0 366.381 62.0 376.3593 31.0 378.3786 31.0 380.4006 12.0 390.3659 12.0 391.314 12.0 394.3678 37.0 408.3754 12.0 422.3653 12.0 426.338 25.0 444.3304 81.0 445.3275 25.0 523.4785 12.0 537.483 37.0 586.5917 522.0 587.5995 112.0 587.7343 12.0 598.5918 1564.0 599.0311 19.0 599.131 12.0 599.2684 12.0 599.5957 292.0 600.6109 609.0 601.6154 106.0 605.2657 12.0 616.6025 3306.0 616.8629 25.0 617.0077 12.0 617.126 37.0 617.371 12.0 617.6073 733.0 617.8098 25.0 618.3941 25.0 619.5195 12.0 655.5857 19.0 739.5692 25.0 753.5168 12.0 778.3667 12.0 778.6543 1330.0 778.8863 12.0 779.1355 19.0 779.3207 12.0 779.6578 360.0 780.1327 19.0 796.5486 31.0 797.6552 87.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000092 PEPMASS=824.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:3;O3 | HexCer 18:1;O2/24:2;O # [M+H]+ @RT 13.3 min (LMPTD00000346) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000092 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000092 SCANS=26 109.101 109.0 121.0975 87.0 123.1172 87.0 133.098 87.0 135.1165 175.0 137.128 44.0 149.1274 87.0 163.1397 66.0 165.1667 66.0 175.1279 44.0 183.1746 44.0 189.1581 44.0 200.1648 44.0 205.194 44.0 207.2129 44.0 211.2136 131.0 238.2365 44.0 247.2375 262.0 250.2533 306.0 252.2684 1310.0 253.2756 44.0 254.23 44.0 262.2544 1266.0 263.2589 109.0 264.2686 10000.0 264.4005 66.0 264.5897 44.0 264.8404 66.0 265.2685 742.0 266.2807 197.0 266.6702 44.0 280.2647 175.0 282.2816 1157.0 283.2795 131.0 292.2638 44.0 308.2498 44.0 312.2775 44.0 317.3313 66.0 333.3282 44.0 335.3299 44.0 345.3251 44.0 347.342 44.0 349.2654 44.0 362.3457 109.0 364.3564 44.0 371.3232 44.0 373.2681 44.0 376.3385 44.0 381.1498 44.0 386.3368 44.0 392.3489 109.0 406.365 44.0 422.3635 87.0 426.3409 66.0 444.3266 87.0 522.7406 44.0 551.5007 87.0 569.5393 44.0 581.5561 44.0 596.5659 44.0 598.5988 87.0 599.5887 87.0 601.5483 44.0 608.5833 44.0 613.5602 44.0 614.5873 1397.0 614.7715 44.0 615.5957 328.0 615.7532 44.0 624.5633 66.0 626.5856 4969.0 627.5895 1441.0 628.5996 721.0 628.7268 44.0 629.6197 240.0 644.6012 2227.0 645.6032 437.0 762.5054 218.0 806.6503 524.0 807.6697 87.0 824.5297 44.0 825.5945 87.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000093 PEPMASS=838.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:2;O2 | HexCer 18:1;O2/26:1 # [M+H]+ | HexCer 44:2;O2 | HexCer 20:1;O2/24:1 # [M+H]+ @RT 24.5 min (LMPTD00000331) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000093 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000093 SCANS=27 100.0739 1.0 101.0254 1.0 101.088 1.0 103.033 1.0 105.0596 1.0 107.0879 25.0 108.0818 5.0 109.0288 2.0 109.1021 44.0 110.1008 3.0 111.1165 25.0 111.9299 1.0 113.0965 4.0 114.0949 4.0 115.0424 3.0 119.0872 3.0 120.7214 3.0 121.101 79.0 122.1068 3.0 123.1169 27.0 123.5348 1.0 124.122 1.0 125.1305 9.0 126.0596 1.0 127.0401 14.0 127.1158 1.0 128.1083 4.0 129.0547 1.0 133.1018 3.0 135.1171 82.0 136.1197 3.0 137.1353 16.0 138.1358 1.0 139.1434 5.0 141.1223 3.0 142.1205 4.0 145.0508 11.0 146.0471 1.0 147.06 2.0 149.1332 27.0 149.2771 1.0 150.1358 1.0 150.9147 1.0 151.1467 18.0 152.1267 2.0 153.1445 5.0 155.1495 1.0 156.1436 4.0 157.0745 1.0 159.1145 1.0 161.1416 1.0 163.067 2.0 163.1526 15.0 163.7491 1.0 164.3634 1.0 165.1673 15.0 167.0626 2.0 167.1616 4.0 169.1529 3.0 170.1763 1.0 171.1761 1.0 171.9981 1.0 173.1039 1.0 175.137 3.0 176.1309 1.0 177.1665 8.0 179.1811 3.0 180.1787 1.0 181.161 3.0 182.1948 1.0 184.1864 5.0 185.1472 2.0 187.7107 1.0 188.1233 1.0 191.1796 9.0 192.0765 1.0 192.1716 3.0 192.9472 1.0 193.0833 1.0 193.1916 8.0 193.2875 2.0 194.8552 1.0 195.0577 1.0 195.1817 2.0 195.9106 1.0 196.0494 1.0 196.2352 1.0 196.5712 1.0 196.7071 1.0 197.0937 2.0 197.1861 4.0 197.3158 1.0 197.6384 1.0 197.7102 1.0 198.0977 1.0 198.2162 11.0 199.0611 1.0 200.2217 1.0 200.5178 1.0 201.1107 1.0 201.2047 1.0 202.0668 2.0 202.3964 1.0 202.8276 1.0 202.8944 3.0 203.2143 1.0 204.9855 3.0 205.1316 1.0 205.1954 3.0 205.2529 2.0 205.7824 2.0 205.8703 1.0 206.0753 2.0 206.1925 1.0 206.2584 1.0 206.383 1.0 206.5369 3.0 206.757 1.0 206.9111 1.0 207.0872 1.0 207.1166 1.0 207.2084 3.0 207.5868 3.0 207.675 1.0 207.7191 1.0 208.006 1.0 208.0575 1.0 208.1605 1.0 208.2268 1.0 208.2857 1.0 208.3991 1.0 208.4698 3.0 209.0152 1.0 209.0848 2.0 209.1923 1.0 209.2471 1.0 209.4551 2.0 209.8189 3.0 210.2148 3.0 210.3302 2.0 210.4708 1.0 210.6485 2.0 210.804 2.0 211.056 1.0 211.2057 70.0 211.2784 1.0 211.4861 1.0 212.08 2.0 212.209 14.0 212.8237 2.0 213.1513 1.0 213.2456 4.0 214.2178 2.0 214.7931 1.0 215.1928 1.0 215.7063 1.0 216.0661 1.0 216.5764 3.0 217.388 1.0 217.8095 2.0 218.5329 2.0 219.031 2.0 219.2175 4.0 220.2104 1.0 221.2261 5.0 221.431 1.0 222.2213 1.0 223.2263 1.0 223.745 1.0 223.8824 1.0 224.6802 1.0 225.2312 1.0 226.2167 4.0 227.2263 3.0 231.212 1.0 232.055 2.0 233.2223 2.0 235.256 5.0 235.9415 1.0 236.2378 4.0 236.9771 1.0 237.2159 1.0 238.1173 1.0 238.2564 4.0 239.2466 3.0 240.2341 8.0 243.1904 2.0 245.2283 2.0 246.4393 3.0 247.243 183.0 247.3477 3.0 247.4816 1.0 247.6663 1.0 247.859 1.0 248.2463 16.0 249.2478 3.0 250.2616 2.0 250.8883 2.0 251.2415 2.0 251.4411 9.0 251.8023 1.0 251.8913 1.0 251.9399 1.0 252.0093 1.0 252.1158 3.0 252.2684 1607.0 252.4944 14.0 252.5999 5.0 252.705 1.0 252.7936 6.0 253.1261 3.0 253.272 111.0 253.3671 3.0 253.4376 1.0 253.5459 3.0 253.6434 3.0 253.7344 3.0 253.8417 2.0 254.0335 1.0 254.2613 8.0 254.4356 1.0 254.5705 1.0 254.9369 1.0 255.0876 3.0 255.2765 1.0 259.2362 1.0 261.2578 4.0 262.1027 1.0 262.2514 4.0 262.3439 3.0 262.4533 3.0 262.7881 1.0 262.899 1.0 263.0262 3.0 263.0922 3.0 263.148 1.0 263.2819 8.0 263.3986 111.0 263.8562 18.0 264.0249 46.0 264.2675 10000.0 264.4746 16.0 264.5574 5.0 264.6784 24.0 264.8285 30.0 264.9642 13.0 265.025 22.0 265.1093 23.0 265.2718 2032.0 265.5358 38.0 265.8112 36.0 266.0508 13.0 266.1354 8.0 266.2818 165.0 266.4733 8.0 266.5615 4.0 266.659 3.0 266.7357 8.0 266.8369 6.0 266.931 4.0 267.0531 4.0 267.1725 4.0 267.2857 22.0 267.4775 3.0 267.6106 3.0 267.685 1.0 267.8448 3.0 267.8991 4.0 268.0975 3.0 268.1712 3.0 268.2708 11.0 268.4267 3.0 268.5349 4.0 268.7808 1.0 268.8505 3.0 268.9523 3.0 269.0401 1.0 269.0987 1.0 269.1694 3.0 269.2494 2.0 269.3714 1.0 269.4545 1.0 269.581 1.0 269.7567 1.0 269.874 1.0 269.981 1.0 270.0956 1.0 270.2429 1.0 270.3296 1.0 270.4646 1.0 270.6157 1.0 270.8759 2.0 270.9729 3.0 271.0439 2.0 271.2335 2.0 271.454 1.0 271.822 1.0 272.4124 3.0 272.5747 2.0 273.2659 3.0 274.2704 2.0 275.2733 6.0 275.6324 1.0 276.2841 2.0 276.3613 1.0 277.1931 1.0 277.2637 4.0 278.1708 1.0 278.2841 75.0 278.5028 1.0 279.2767 9.0 279.679 1.0 279.9931 1.0 280.3032 25.0 280.4884 1.0 280.6297 1.0 280.8747 1.0 280.9945 2.0 281.1826 1.0 281.234 1.0 281.3446 10.0 281.5352 1.0 281.6144 3.0 281.8075 6.0 281.9189 2.0 282.0045 4.0 282.0559 3.0 282.2794 2658.0 282.5006 8.0 282.5715 4.0 282.6292 3.0 282.6864 4.0 282.7578 4.0 282.8659 5.0 282.9477 1.0 283.0487 3.0 283.1504 3.0 283.2824 224.0 283.4491 1.0 283.5488 2.0 283.7241 3.0 283.8203 2.0 283.9785 3.0 284.1402 1.0 284.2938 1.0 284.4731 1.0 284.5333 1.0 284.6753 2.0 285.1567 4.0 285.261 2.0 285.4592 1.0 285.6489 1.0 286.2441 1.0 286.6241 1.0 286.9524 1.0 287.25 1.0 287.5144 1.0 288.4495 1.0 289.039 1.0 289.2635 6.0 291.2672 3.0 292.0479 1.0 292.3007 308.0 292.5049 1.0 292.5887 2.0 292.9291 1.0 293.0951 1.0 293.302 16.0 294.2855 4.0 296.2926 19.0 297.285 1.0 299.3734 1.0 300.027 3.0 301.2566 1.0 303.2879 3.0 303.4923 1.0 304.3194 1.0 305.2867 3.0 305.9414 1.0 306.2181 1.0 306.2824 5.0 307.2653 4.0 310.1948 1.0 310.3083 42.0 310.6713 1.0 311.3152 3.0 313.2755 2.0 314.2967 1.0 315.3015 2.0 316.2716 1.0 317.3159 1.0 318.2799 2.0 319.266 3.0 319.7927 1.0 320.2946 1.0 321.3142 4.0 322.3157 1.0 323.9114 1.0 324.3289 5.0 324.7108 1.0 325.327 1.0 327.29 1.0 329.2867 3.0 330.2873 1.0 331.2616 4.0 331.3385 3.0 331.6145 1.0 332.2745 3.0 332.4512 1.0 333.2771 3.0 334.305 1.0 335.2852 1.0 336.2708 1.0 337.2739 1.0 338.3509 3.0 339.3142 1.0 340.3488 2.0 341.979 2.0 342.285 1.0 343.287 3.0 345.2767 3.0 345.5831 1.0 348.3466 1.0 349.2747 4.0 349.3363 2.0 350.2937 1.0 351.2875 1.0 352.3523 3.0 354.2869 2.0 355.2671 2.0 356.2679 1.0 359.3697 41.0 360.2851 2.0 360.3671 5.0 361.2761 3.0 362.3743 1.0 363.3031 1.0 363.7311 1.0 364.1301 1.0 364.2859 1.0 364.8509 2.0 366.3773 3.0 367.3793 1.0 373.2752 3.0 374.2761 1.0 375.0858 1.0 375.3687 3.0 376.1142 1.0 376.3757 1.0 376.5298 1.0 376.6486 1.0 377.1736 1.0 377.377 162.0 377.4851 1.0 377.578 1.0 377.689 2.0 377.8328 2.0 378.3807 22.0 379.2913 1.0 381.4063 1.0 387.3578 1.0 388.6341 1.0 389.3183 1.0 389.3787 4.0 390.3055 4.0 390.3861 1.0 391.2871 8.0 391.4049 1.0 392.3944 8.0 393.3756 3.0 393.9077 1.0 394.405 218.0 395.2261 2.0 395.3005 1.0 395.41 33.0 396.3097 3.0 398.8282 1.0 399.3684 2.0 401.3829 1.0 402.3818 1.0 403.2931 1.0 404.3976 3.0 406.1978 1.0 406.4017 75.0 407.3047 1.0 407.4054 6.0 408.3118 4.0 408.4013 1.0 409.2954 8.0 414.329 5.0 415.432 1.0 415.64 1.0 416.4152 3.0 418.4087 27.0 418.7871 3.0 419.3998 8.0 420.02 1.0 420.4007 2.0 424.9802 1.0 425.7799 1.0 426.3175 16.0 427.1074 1.0 427.3065 6.0 428.4264 1.0 430.3293 2.0 430.5728 1.0 432.425 4.0 433.3913 1.0 434.1478 1.0 434.4384 1.0 436.2765 1.0 436.4133 86.0 437.4122 11.0 440.6779 2.0 441.4004 1.0 441.8783 1.0 442.4039 1.0 443.3891 3.0 444.3314 190.0 444.5635 1.0 445.3378 13.0 446.4338 7.0 447.4295 3.0 448.4541 2.0 449.1254 1.0 452.4508 1.0 457.3693 1.0 458.4436 2.0 460.3309 1.0 460.4842 1.0 461.3933 2.0 462.3801 1.0 464.1041 1.0 468.5882 1.0 469.3837 1.0 472.3665 1.0 473.5268 2.0 476.1505 2.0 478.6698 1.0 479.4291 3.0 480.4686 1.0 485.3905 1.0 485.6828 1.0 494.515 1.0 496.3206 2.0 498.0383 2.0 498.38 1.0 499.5424 1.0 503.4234 3.0 508.4992 1.0 510.4454 1.0 515.9932 1.0 516.5032 1.0 517.9768 1.0 518.151 1.0 521.4311 1.0 523.4485 1.0 526.0547 1.0 526.9913 1.0 528.5501 2.0 535.4694 2.0 539.1355 1.0 539.4703 3.0 539.5857 2.0 540.4275 1.0 542.5526 1.0 544.539 1.0 547.1494 1.0 550.2326 1.0 551.5146 4.0 552.5184 1.0 554.8137 2.0 556.5492 3.0 560.9473 1.0 562.5192 1.0 564.5054 1.0 564.954 1.0 565.5177 3.0 566.2887 1.0 567.9168 1.0 574.599 3.0 577.5379 1.0 577.9671 1.0 578.5192 1.0 579.3048 1.0 579.5258 2.0 581.2589 1.0 581.7756 1.0 584.4737 1.0 589.7894 1.0 590.5082 2.0 593.5247 1.0 597.0624 1.0 602.5577 1.0 604.8015 1.0 610.8011 1.0 611.6113 6.0 612.6236 3.0 618.225 1.0 622.6037 1.0 623.6102 6.0 624.2907 3.0 624.6179 1.0 626.5636 3.0 627.3027 2.0 627.4305 1.0 627.5753 3.0 627.6222 1.0 628.0569 3.0 628.25 2.0 628.382 3.0 628.64 850.0 628.9586 3.0 629.0654 1.0 629.319 3.0 629.6426 153.0 629.9378 1.0 630.0889 1.0 630.2067 2.0 630.3433 1.0 630.6752 1.0 630.9241 1.0 631.3599 1.0 633.1559 1.0 633.464 1.0 633.6053 1.0 634.0549 2.0 636.7684 1.0 637.1933 1.0 637.3994 2.0 638.3529 2.0 638.5111 10.0 638.8944 1.0 638.9847 1.0 639.3175 1.0 639.5374 4.0 639.6794 3.0 639.8122 4.0 640.0039 3.0 640.2105 1.0 640.6389 3340.0 641.0124 16.0 641.2953 6.0 641.4245 4.0 641.6398 613.0 641.862 3.0 642.0412 4.0 642.2833 3.0 642.6556 1094.0 642.9846 4.0 643.1441 3.0 643.2778 4.0 643.39 3.0 643.6549 162.0 643.8818 3.0 644.0419 2.0 644.2896 3.0 644.4849 1.0 644.5984 1.0 644.7625 1.0 644.9957 1.0 645.2289 2.0 645.5529 1.0 645.6955 1.0 645.9289 3.0 646.4892 1.0 646.7915 2.0 647.8883 1.0 648.5248 2.0 648.6547 2.0 651.1519 1.0 651.7119 1.0 651.8421 2.0 652.6239 1.0 655.243 3.0 655.5597 1.0 655.6381 1.0 655.9386 2.0 656.4576 15.0 656.6836 3.0 656.9451 2.0 657.4085 6.0 657.6174 7.0 657.8804 1.0 658.0597 4.0 658.2223 9.0 658.4352 5.0 658.6483 4367.0 659.0076 20.0 659.3673 20.0 659.6511 1056.0 659.8801 7.0 660.1104 8.0 660.3382 7.0 660.6602 5.0 660.8252 5.0 661.0444 3.0 661.1756 3.0 661.3911 3.0 661.5346 4.0 661.6311 3.0 661.7398 2.0 661.8448 1.0 661.9367 2.0 662.1674 1.0 662.2912 3.0 662.7245 1.0 663.0003 2.0 663.1186 2.0 663.3682 1.0 663.7362 3.0 663.9597 3.0 664.2358 1.0 664.9723 1.0 665.6961 1.0 666.1411 1.0 666.3518 1.0 666.5344 1.0 674.664 1.0 676.6532 3.0 680.3477 1.0 688.1949 1.0 691.0889 2.0 692.5382 2.0 700.6604 4.0 730.3105 1.0 740.7571 1.0 742.605 1.0 746.0152 1.0 748.6651 1.0 767.7281 1.0 772.6979 1.0 776.873 1.0 784.6951 3.0 784.7852 1.0 786.2355 1.0 790.7009 6.0 791.7097 1.0 792.4215 1.0 802.6917 14.0 803.6964 5.0 817.9644 6.0 818.4689 2.0 818.9944 3.0 819.4507 3.0 819.6791 4.0 819.786 3.0 820.1142 8.0 820.6993 2448.0 821.069 8.0 821.2184 8.0 821.3126 3.0 821.4656 10.0 821.7068 470.0 822.0358 6.0 822.35 9.0 822.6486 1.0 822.8437 1.0 822.9706 3.0 823.4097 2.0 823.577 1.0 823.7904 1.0 824.0247 2.0 824.2381 1.0 824.4275 3.0 824.7948 1.0 824.9623 2.0 826.4136 1.0 828.2039 1.0 837.6755 3.0 838.6772 23.0 839.1488 1.0 839.6582 4.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000094 PEPMASS=770.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 39:1;O2 | HexCer 18:1;O2/21:0 # [M+H]+ @RT 17.0 min (LMPTD00000334) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000094 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000094 SCANS=28 135.1163 44.0 139.1269 44.0 151.1528 44.0 164.0037 87.0 236.2373 109.0 247.2373 44.0 250.2547 261.0 252.2666 740.0 253.2649 44.0 263.4074 65.0 264.2684 10000.0 264.5151 87.0 264.7032 87.0 265.2747 696.0 265.9276 44.0 266.2938 65.0 268.2706 87.0 278.2727 44.0 282.2791 1088.0 283.2771 65.0 296.3003 44.0 326.3384 370.0 339.2951 44.0 444.3432 87.0 459.2475 44.0 489.2982 44.0 494.5713 44.0 502.2687 44.0 560.574 457.0 561.5911 87.0 572.5732 1458.0 573.5793 348.0 573.7917 44.0 574.5881 479.0 575.592 87.0 590.5879 2698.0 591.165 44.0 591.5852 1044.0 629.5318 44.0 685.4373 218.0 686.4341 65.0 727.5 65.0 752.6364 2176.0 753.6398 305.0 770.6096 65.0 771.6269 65.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000095 PEPMASS=836.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:3;O2 | HexCer 18:2;O2/26:1 # [M+H]+ @RT 19.1 min (LMPTD00000355) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000095 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000095 SCANS=29 105.0649 16.0 107.0857 24.0 109.1011 32.0 117.0889 16.0 121.0986 48.0 123.1106 32.0 133.1158 16.0 135.1188 32.0 141.1265 16.0 147.1163 16.0 149.1324 64.0 163.1433 16.0 174.167 16.0 175.1312 24.0 191.1737 16.0 209.1863 32.0 219.2245 16.0 231.1871 16.0 245.2248 32.0 247.2395 16.0 250.253 1048.0 251.2603 81.0 251.3997 16.0 252.2665 153.0 261.1759 16.0 261.3942 40.0 261.9577 16.0 262.2524 10000.0 262.5036 48.0 262.6208 16.0 262.6952 24.0 262.7897 16.0 262.9103 16.0 263.1088 16.0 263.2569 822.0 263.3986 16.0 263.5559 24.0 263.7216 24.0 264.0324 32.0 264.1242 24.0 264.2699 1447.0 264.3572 16.0 264.4968 16.0 264.5773 16.0 264.7666 24.0 264.8662 16.0 264.9991 24.0 265.2637 121.0 276.2713 32.0 279.2465 16.0 280.2631 1177.0 280.4413 16.0 281.268 112.0 282.2787 153.0 290.2844 387.0 291.2888 16.0 313.2712 16.0 373.3528 16.0 375.3567 40.0 377.3771 64.0 378.3715 24.0 394.4001 112.0 395.4114 24.0 406.4052 32.0 418.4118 24.0 442.3177 97.0 443.2787 16.0 537.4782 16.0 547.4427 24.0 549.4925 32.0 551.5149 24.0 565.528 32.0 626.6249 645.0 626.7872 16.0 627.6263 81.0 638.6242 1040.0 639.0705 16.0 639.6264 290.0 639.8704 32.0 640.6413 451.0 641.6427 81.0 642.0921 16.0 654.4455 16.0 656.6371 2215.0 656.9996 24.0 657.0977 32.0 657.2547 16.0 657.6378 434.0 658.1967 16.0 658.6998 16.0 658.8514 16.0 698.6296 16.0 818.5097 16.0 818.6894 919.0 819.6921 290.0 835.6763 532.0 836.2666 16.0 836.6773 999.0 837.5581 24.0 837.6772 81.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000096 PEPMASS=866.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 46:2;O2 | HexCer 18:1;O2/28:1 # [M+H]+ @RT 29.8 min (LMPTD00000318) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000096 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000096 SCANS=30 135.1259 87.0 218.1329 44.0 247.237 87.0 252.2679 785.0 253.2692 109.0 263.4952 44.0 264.2679 10000.0 264.5314 44.0 264.5895 44.0 264.6476 44.0 264.8302 44.0 265.1292 44.0 265.2689 872.0 265.751 44.0 266.2861 65.0 278.2866 44.0 280.2988 174.0 282.2096 65.0 282.2787 1199.0 282.6657 44.0 283.2843 87.0 292.2981 2528.0 293.2985 174.0 310.3066 153.0 313.2929 65.0 405.4152 87.0 422.4298 109.0 423.4197 44.0 434.434 87.0 444.3293 87.0 551.5008 131.0 552.5111 109.0 561.4296 44.0 567.4902 44.0 575.4988 65.0 579.4946 109.0 592.5023 44.0 593.5288 44.0 650.617 44.0 656.6748 392.0 657.6559 87.0 668.6685 1351.0 669.6687 262.0 670.6851 523.0 671.6975 131.0 684.5179 44.0 686.6828 2703.0 687.1099 44.0 687.273 44.0 687.6875 349.0 799.6748 44.0 848.726 523.0 849.7326 218.0 865.6655 87.0 866.7009 1613.0 867.282 44.0 867.6981 218.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000097 PEPMASS=830.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:0;O3 | HexCer 18:0;O2/24:0;O # [M+H]+ @RT 25.4 min (LMPTD00000289) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000097 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000097 SCANS=31 109.1014 31.0 111.1178 14.0 123.1178 20.0 125.1393 8.0 137.1305 6.0 167.1353 6.0 212.2137 6.0 221.0786 6.0 235.2444 6.0 240.2763 22.0 247.2407 6.0 252.2702 17.0 253.2736 20.0 254.2829 56.0 264.27 104.0 265.2758 96.0 266.2869 517.0 267.0019 8.0 267.2877 17.0 268.2974 17.0 282.2806 14.0 283.2881 11.0 283.3709 6.0 284.0297 8.0 284.2946 875.0 284.7094 6.0 284.7955 6.0 285.2972 51.0 286.1316 6.0 302.304 163.0 303.3014 6.0 311.2826 6.0 312.3005 11.0 331.3406 6.0 349.3455 11.0 355.0671 22.0 356.3892 6.0 366.3684 51.0 367.374 14.0 370.3769 6.0 378.3727 6.0 384.3838 426.0 385.3839 34.0 385.5918 6.0 386.3894 6.0 401.0005 6.0 415.036 8.0 507.3546 6.0 533.4628 6.0 554.8121 6.0 598.3927 6.0 603.6145 8.0 604.6311 6.0 618.6164 6.0 619.616 11.0 620.2289 6.0 620.6258 62.0 621.6298 14.0 622.6623 11.0 630.6036 17.0 631.6227 45.0 632.043 6.0 632.6317 833.0 632.8831 6.0 633.0537 6.0 633.6342 141.0 633.9501 8.0 634.6407 11.0 636.1872 6.0 636.6891 6.0 648.3018 6.0 648.3798 6.0 648.4877 28.0 648.5877 6.0 648.7176 6.0 648.8605 6.0 649.0945 6.0 649.3415 11.0 649.4882 11.0 649.6331 22.0 649.8226 6.0 649.9006 6.0 650.0411 6.0 650.2856 11.0 650.6414 10000.0 650.8895 15.0 651.0606 34.0 651.3552 17.0 651.6454 1426.0 651.9239 13.0 652.1377 17.0 652.322 11.0 652.5082 11.0 652.6609 8.0 652.8108 6.0 652.8955 8.0 652.9802 6.0 653.3723 6.0 653.7636 6.0 654.004 8.0 654.1606 6.0 661.5408 6.0 668.1709 6.0 668.6525 1030.0 669.0918 6.0 669.2659 20.0 669.6573 191.0 670.4411 6.0 676.4254 6.0 685.4116 6.0 812.6952 48.0 813.7242 11.0 829.7138 8.0 830.7078 45.0 831.4488 6.0 831.6842 8.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000098 PEPMASS=918.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Hex2Cer 38:1;O2 | Hex2Cer 18:1;O2/20:0 # [M+H]+ @RT 12.2 min (LMPTD00000302) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000098 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000098 SCANS=33 121.0976 55.0 127.038 55.0 128.9519 55.0 135.1127 55.0 211.2061 138.0 224.2566 83.0 236.2398 635.0 237.2363 83.0 252.269 966.0 253.2735 138.0 254.249 193.0 263.3927 55.0 264.2683 10000.0 264.565 55.0 264.7642 55.0 265.2746 827.0 265.936 55.0 280.2849 55.0 282.2788 1297.0 283.2841 331.0 284.2965 55.0 292.2963 442.0 310.3204 83.0 312.3217 193.0 393.855 55.0 418.9326 55.0 444.3368 55.0 546.5594 717.0 547.5622 331.0 558.5646 1049.0 559.5594 359.0 560.5741 276.0 561.4968 55.0 561.5866 110.0 576.5735 3918.0 577.4261 55.0 577.5768 993.0 577.7327 83.0 578.5668 55.0 738.6264 83.0 739.6306 83.0 779.5464 55.0 855.5714 55.0 900.662 442.0 901.6765 110.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000099 PEPMASS=882.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 46:2;O3 | HexCer 18:1;O2/28:1;O # [M+H]+ @RT 28.7 min (LMPTD00000345) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000099 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB00000000099 SCANS=35 103.0455 45.0 107.0825 89.0 109.1061 134.0 111.1217 45.0 114.0885 45.0 117.0962 45.0 121.1075 112.0 123.1228 89.0 133.0862 45.0 135.1197 134.0 137.1305 45.0 197.2018 45.0 211.2027 89.0 247.2401 179.0 252.2693 1632.0 253.2834 89.0 256.2267 45.0 263.4058 45.0 263.7868 45.0 264.2685 10000.0 264.5829 45.0 265.2701 1073.0 266.2839 224.0 280.2967 134.0 282.2788 1163.0 283.2783 246.0 290.2733 45.0 292.2982 581.0 293.2983 67.0 294.3118 45.0 310.3132 89.0 340.3223 45.0 343.2652 45.0 346.1827 45.0 355.3171 45.0 368.3305 45.0 393.4082 45.0 403.3921 45.0 420.4199 224.0 421.4178 45.0 422.435 67.0 432.4149 45.0 438.4258 268.0 450.4348 134.0 454.333 45.0 462.4523 89.0 480.4359 268.0 483.3612 45.0 549.4827 45.0 579.5421 45.0 605.5211 45.0 628.6368 67.0 638.4219 45.0 638.6583 45.0 656.6697 134.0 672.6617 1319.0 673.0425 45.0 673.668 403.0 675.4112 45.0 682.4035 67.0 684.665 6042.0 685.3209 45.0 685.6673 1342.0 685.9667 45.0 686.0869 45.0 686.6804 894.0 687.6886 268.0 700.3794 45.0 702.6762 1677.0 703.6784 514.0 797.6544 89.0 798.6441 45.0 823.5625 45.0 825.6868 45.0 864.7363 358.0 865.7201 67.0 881.7442 45.0 882.7187 268.0 883.7191 89.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009A PEPMASS=838.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:3;O3 | HexCer 18:2;O2/25:1;O # [M+H]+ @RT 15.4 min (LMPTD00000303) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009A USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009A SCANS=36 109.102 106.0 111.1217 53.0 119.0901 53.0 121.099 106.0 123.1178 80.0 133.0918 53.0 135.1148 80.0 149.1372 106.0 151.1403 53.0 175.137 80.0 189.1713 53.0 196.2137 53.0 203.1779 106.0 233.2341 133.0 235.2117 53.0 245.2282 80.0 250.2547 1434.0 250.5247 53.0 251.2681 53.0 252.2752 212.0 254.2612 80.0 261.9905 53.0 262.2525 10000.0 262.4945 53.0 262.5441 53.0 263.2584 664.0 264.2678 1089.0 265.2792 53.0 266.2856 53.0 268.2457 53.0 272.1536 53.0 276.2663 53.0 277.2695 53.0 280.2636 1115.0 280.49 53.0 281.2681 133.0 282.2868 159.0 333.3501 106.0 343.3199 106.0 351.3696 106.0 361.3413 53.0 378.3795 212.0 389.29 53.0 392.3763 53.0 393.3957 53.0 396.3845 478.0 397.3986 53.0 408.3787 372.0 412.3077 53.0 417.337 266.0 418.3381 53.0 434.3922 53.0 436.3722 53.0 438.3914 159.0 442.3225 53.0 516.503 53.0 612.6022 133.0 622.5835 53.0 628.6006 1593.0 629.6121 319.0 630.6292 53.0 640.6022 5263.0 640.9407 53.0 641.2692 80.0 641.6041 1089.0 642.6157 717.0 643.6269 159.0 658.6122 2124.0 659.6164 319.0 820.6629 372.0 821.6682 106.0 837.6489 266.0 838.6461 398.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009B PEPMASS=828.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:1;O3 | HexCer 18:1;O2/24:0;O # [M+H]+ @RT 23.7 min (LMPTD00000344) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009B USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009B SCANS=37 101.015 9.0 109.1007 53.0 111.1152 26.0 121.098 79.0 125.131 9.0 127.0353 9.0 135.1144 88.0 137.1385 22.0 139.1181 13.0 139.1542 9.0 145.044 18.0 149.1316 26.0 151.146 39.0 153.1607 9.0 163.1465 18.0 164.1479 9.0 165.1659 26.0 167.175 9.0 169.067 13.0 175.1441 9.0 177.1105 9.0 177.1649 9.0 179.1572 9.0 191.18 18.0 198.216 18.0 205.0737 18.0 211.2062 83.0 212.2174 13.0 219.228 13.0 221.2192 9.0 224.2335 13.0 236.2375 113.0 237.2272 18.0 238.2495 18.0 247.242 342.0 250.2504 44.0 251.2448 9.0 251.439 13.0 251.9894 18.0 252.2676 1777.0 252.4269 9.0 253.2721 101.0 254.2434 18.0 263.24 9.0 263.3942 53.0 263.6209 9.0 263.7369 9.0 263.8099 9.0 263.9561 22.0 264.2684 10000.0 264.4715 31.0 264.5597 26.0 264.6325 18.0 264.7118 26.0 264.8234 18.0 264.9646 18.0 265.139 9.0 265.268 784.0 265.4299 9.0 265.5213 18.0 265.7014 9.0 265.8741 9.0 266.0619 13.0 266.2805 110.0 266.5282 9.0 266.6198 9.0 266.8698 9.0 267.2867 9.0 267.3784 9.0 267.6455 9.0 268.2702 9.0 268.4808 9.0 268.9156 9.0 275.244 9.0 281.3292 9.0 281.8514 13.0 282.2792 976.0 282.4771 9.0 282.5457 9.0 282.6705 22.0 282.9366 9.0 283.1034 18.0 283.283 105.0 284.014 13.0 284.2907 26.0 285.0726 9.0 285.2991 35.0 289.2533 9.0 290.2471 9.0 291.2301 9.0 292.2694 18.0 294.2854 9.0 303.2803 13.0 309.2675 9.0 331.3399 18.0 338.3485 9.0 349.3371 18.0 350.2859 9.0 361.2808 9.0 366.1988 9.0 366.3735 231.0 366.6578 9.0 367.3806 35.0 384.3835 719.0 384.9236 9.0 385.3862 74.0 390.3746 9.0 391.3847 9.0 394.3658 13.0 396.3891 44.0 397.3847 9.0 407.373 9.0 408.3863 61.0 409.3938 9.0 412.4164 18.0 422.3946 9.0 424.3852 48.0 426.3193 9.0 426.3957 79.0 427.3944 13.0 444.3339 88.0 445.3346 9.0 450.4154 9.0 465.1625 9.0 472.4753 9.0 572.6109 9.0 573.6002 13.0 584.6033 22.0 585.6197 9.0 590.6235 9.0 600.5993 22.0 601.6154 9.0 602.621 118.0 603.6244 26.0 607.3999 9.0 608.3991 9.0 612.6046 35.0 613.6074 18.0 614.6442 9.0 617.5441 22.0 617.9372 9.0 618.0894 9.0 618.2712 9.0 618.6168 1888.0 619.1934 9.0 619.2442 9.0 619.622 272.0 619.8537 9.0 620.7941 13.0 628.542 26.0 629.3785 9.0 629.4809 9.0 629.6108 26.0 629.7571 9.0 629.9546 13.0 630.0571 9.0 630.1937 18.0 630.3388 13.0 630.6179 5715.0 630.9475 53.0 631.0051 18.0 631.2153 26.0 631.343 18.0 631.6221 1050.0 631.8384 13.0 631.9385 9.0 632.0949 9.0 632.2168 13.0 632.3771 9.0 632.6347 1452.0 632.9161 9.0 633.0316 9.0 633.3214 9.0 633.6351 254.0 634.5087 9.0 634.6574 9.0 634.7786 9.0 635.9102 9.0 636.1547 9.0 646.4908 9.0 646.6387 26.0 647.6527 96.0 648.0873 9.0 648.3835 9.0 648.6308 2617.0 649.0358 9.0 649.1709 18.0 649.4258 9.0 649.6275 543.0 666.6413 31.0 685.4261 9.0 686.453 9.0 687.6241 9.0 698.6247 9.0 753.3401 9.0 776.4092 9.0 792.7052 13.0 810.6791 552.0 811.2801 9.0 811.6893 113.0 828.7106 31.0 829.7395 22.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009C PEPMASS=728.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 36:1;O2 | HexCer 18:1;O2/18:0 # [M+H]+ @RT 10.1 min (LMPTD00000290) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009C USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009C SCANS=38 135.1185 50.0 236.2392 225.0 247.237 75.0 252.2669 675.0 253.2739 75.0 263.4001 50.0 264.0461 50.0 264.2682 10000.0 264.4997 100.0 264.5827 50.0 265.2729 950.0 266.7781 50.0 282.2785 950.0 283.2837 50.0 284.2952 250.0 326.2954 50.0 444.3347 50.0 517.1326 50.0 518.529 1100.0 519.5204 50.0 530.5297 1575.0 531.5327 125.0 532.5407 700.0 548.5387 3879.0 549.5471 650.0 553.124 50.0 572.5255 50.0 607.5814 50.0 670.4742 50.0 686.4286 100.0 687.4404 550.0 709.5496 50.0 710.4659 50.0 710.5931 2175.0 711.5973 400.0 728.4829 50.0 728.6206 50.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009D PEPMASS=810.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:2;O2 | HexCer 18:2;O2/24:0 # [M+H]+ @RT 18.5 min (LMPTD00000305) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009D USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009D SCANS=40 109.1024 88.0 121.1091 66.0 135.114 155.0 161.133 44.0 164.1678 44.0 175.1415 44.0 191.1872 44.0 209.215 44.0 211.2122 44.0 233.1683 44.0 245.2366 44.0 247.2414 44.0 250.2565 574.0 252.2659 376.0 261.3854 71.0 262.0654 44.0 262.2538 10000.0 262.586 44.0 263.2568 508.0 263.4217 66.0 263.5211 44.0 264.1028 44.0 264.2687 5625.0 264.4403 66.0 265.2694 530.0 265.4543 44.0 267.3112 44.0 280.264 729.0 280.5589 44.0 281.2687 110.0 282.2827 707.0 283.2779 66.0 313.2759 44.0 331.3363 44.0 349.3549 44.0 366.3687 88.0 368.3908 221.0 369.3772 44.0 378.3695 44.0 408.3971 44.0 410.4085 44.0 424.3075 44.0 442.3397 44.0 444.3297 110.0 537.4868 177.0 551.4898 88.0 600.6082 663.0 601.6185 88.0 612.605 1458.0 613.6096 354.0 614.6214 530.0 615.6318 133.0 630.6184 3005.0 631.6183 641.0 792.6678 1149.0 792.8373 66.0 793.6697 331.0 810.6583 133.0 811.6441 44.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009E PEPMASS=772.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 38:1;O3 | HexCer 18:1;O2/20:0;O # [M+H]+ @RT 13.5 min (LMPTD00000349) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009E USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009E SCANS=41 107.0931 27.0 109.1034 27.0 111.1083 54.0 121.1036 134.0 122.0931 27.0 123.1156 40.0 135.1146 80.0 145.05 67.0 147.0636 27.0 149.1275 27.0 151.1404 27.0 165.1558 40.0 167.1748 27.0 184.0746 54.0 198.2168 27.0 207.0358 27.0 211.2032 107.0 212.1915 27.0 221.084 54.0 224.2316 107.0 236.2397 429.0 237.2285 27.0 247.246 335.0 250.2503 27.0 252.2682 1851.0 253.2726 188.0 254.2475 107.0 262.8584 27.0 263.3881 27.0 264.0343 27.0 264.2687 10000.0 264.4869 27.0 264.5651 27.0 264.6979 54.0 265.2723 1181.0 266.0193 27.0 266.2828 161.0 267.269 40.0 280.2765 27.0 281.0484 40.0 282.2796 1248.0 283.2862 80.0 290.2459 27.0 292.294 80.0 293.2854 67.0 294.3192 27.0 295.1035 54.0 310.3154 295.0 311.3229 27.0 322.334 40.0 328.3186 751.0 329.3237 54.0 337.1655 27.0 340.314 54.0 352.3138 67.0 355.0651 40.0 356.3586 27.0 366.3239 27.0 368.3206 54.0 369.122 27.0 370.3253 54.0 378.2841 27.0 391.2818 27.0 413.0333 27.0 415.2344 27.0 444.3382 188.0 445.3322 27.0 517.3616 27.0 544.539 27.0 546.5679 188.0 547.5456 27.0 562.556 2114.0 563.5587 401.0 572.6858 27.0 573.4419 54.0 573.67 27.0 574.22 27.0 574.5544 6931.0 574.758 27.0 574.8611 27.0 575.0504 80.0 575.3453 27.0 575.4432 27.0 575.5576 1315.0 575.8349 27.0 575.9451 27.0 576.5738 1422.0 577.5788 268.0 590.6322 40.0 592.0093 27.0 592.5658 3644.0 593.5696 939.0 594.5444 27.0 596.8605 27.0 631.5577 54.0 650.6443 27.0 667.5534 27.0 736.6111 27.0 754.6156 711.0 755.6132 215.0 772.5334 80.0 773.4844 80.0 773.691 27.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009F PEPMASS=838.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:2;O2 | HexCer 18:1;O2/26:1 # [M+H]+ @RT 24.1 min (LMPTD00000292) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009F USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009F SCANS=42 109.098 22.0 111.1055 34.0 115.0714 34.0 121.1018 67.0 123.1178 34.0 137.1278 22.0 145.0624 22.0 176.138 34.0 193.2099 22.0 220.2186 22.0 236.2433 34.0 247.2478 112.0 252.2674 752.0 253.2754 90.0 263.4032 45.0 264.1181 22.0 264.2685 10000.0 264.3813 52.0 264.454 22.0 264.5494 34.0 264.7237 34.0 265.0357 22.0 265.2707 673.0 265.7243 22.0 265.8622 22.0 266.2798 79.0 266.6364 22.0 268.5022 22.0 282.2795 1122.0 283.2827 135.0 361.2655 22.0 377.3761 45.0 394.4082 202.0 398.4023 22.0 401.3507 34.0 406.4126 45.0 436.4161 34.0 444.3346 90.0 445.3514 22.0 509.4805 22.0 538.4636 22.0 565.5186 45.0 578.5349 22.0 579.5324 56.0 593.5325 22.0 618.6167 22.0 628.64 494.0 629.6398 90.0 630.6205 67.0 630.8511 22.0 632.6417 45.0 640.6373 1279.0 640.9505 22.0 641.6426 247.0 641.7709 22.0 642.6551 494.0 643.6701 112.0 656.387 22.0 658.6494 2071.0 658.865 22.0 659.6518 426.0 659.8817 34.0 820.6988 942.0 821.7045 224.0 837.6984 22.0 838.6768 1055.0 839.6765 247.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009G PEPMASS=800.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 40:1;O3 | HexCer 18:1;O2/22:0;O # [M+H]+ @RT 18.3 min (LMPTD00000304) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009G USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009G SCANS=45 107.093 25.0 109.098 75.0 110.0968 25.0 111.1141 38.0 121.1031 125.0 122.1132 25.0 123.1188 25.0 125.1299 38.0 135.1145 138.0 137.1303 50.0 170.1766 25.0 183.1762 50.0 211.2048 50.0 219.2174 75.0 220.2186 25.0 224.2374 501.0 236.2378 2983.0 236.3813 50.0 236.7109 25.0 237.233 276.0 238.2479 75.0 247.2374 225.0 248.2535 25.0 250.2546 351.0 251.2494 25.0 252.2676 1141.0 253.273 125.0 254.2473 250.0 255.253 50.0 263.3964 38.0 264.029 25.0 264.2688 7867.0 264.3876 25.0 264.4969 50.0 264.732 25.0 265.1473 38.0 265.2694 627.0 265.6044 25.0 266.279 188.0 268.2764 50.0 277.2706 25.0 282.2801 765.0 283.2895 50.0 290.2209 25.0 292.2633 25.0 303.3098 25.0 321.2463 25.0 321.3194 75.0 338.3427 175.0 339.3479 25.0 356.3507 501.0 357.3577 50.0 366.373 100.0 370.3656 38.0 379.3385 25.0 380.3455 50.0 384.3855 225.0 385.38 38.0 396.3459 25.0 397.2728 25.0 398.3555 25.0 416.308 38.0 444.3361 100.0 536.5238 25.0 572.566 25.0 574.5855 100.0 575.5894 25.0 585.6054 25.0 590.5874 1960.0 591.5906 552.0 600.6167 38.0 601.6141 25.0 602.1481 25.0 602.5877 10000.0 602.7241 25.0 602.8901 50.0 603.1668 50.0 603.3828 25.0 603.5899 1980.0 604.0024 25.0 604.6044 1028.0 604.8804 25.0 605.2946 25.0 605.6132 163.0 611.9023 25.0 618.6094 50.0 619.625 50.0 620.1839 25.0 620.5965 3096.0 620.9362 25.0 621.3788 25.0 621.6038 552.0 637.6278 25.0 638.6353 38.0 765.6424 25.0 782.6478 664.0 783.6564 175.0 800.7227 75.0 801.5873 25.0 801.7173 25.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009H PEPMASS=890.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Hex2Cer 36:1;O2 | Hex2Cer 18:1;O2/18:0 # [M+H]+ @RT 9.2 min (LMPTD00000309) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009H USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009H SCANS=46 107.0931 36.0 109.1004 18.0 121.1011 55.0 123.1156 27.0 125.1164 27.0 127.0379 18.0 135.1189 55.0 145.0515 55.0 198.2348 18.0 199.7029 18.0 205.8856 18.0 211.2084 46.0 247.2402 146.0 250.2513 18.0 251.4391 18.0 252.2689 765.0 253.2721 64.0 262.2478 27.0 263.7868 27.0 264.0437 18.0 264.1416 27.0 264.2685 10000.0 264.5082 36.0 264.5962 27.0 264.6714 18.0 264.8153 18.0 264.8983 18.0 265.2703 1111.0 265.929 18.0 266.2811 36.0 269.5437 18.0 269.7531 18.0 270.3064 18.0 278.2847 182.0 279.3135 18.0 281.3208 27.0 282.2796 1545.0 282.5667 18.0 283.2872 128.0 284.2924 173.0 284.7369 18.0 285.2968 36.0 293.2937 18.0 296.2888 27.0 298.2901 18.0 305.3066 36.0 308.2824 18.0 324.308 18.0 325.3164 55.0 367.2933 18.0 444.3329 36.0 518.5327 583.0 519.5334 109.0 530.528 1257.0 530.8484 18.0 531.5357 319.0 532.5495 373.0 532.9165 18.0 533.3972 18.0 533.5543 18.0 547.7141 27.0 548.2276 18.0 548.54 4707.0 548.9327 36.0 549.5423 874.0 550.0449 36.0 606.3751 18.0 607.4111 18.0 685.4857 18.0 710.5941 128.0 711.5968 64.0 827.5321 18.0 872.6431 583.0 873.0245 18.0 873.6502 254.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009I PEPMASS=826.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:2;O3 | HexCer 18:1;O2/24:1;O # [M+H]+ @RT 17.8 min (LMPTD00000323) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009I USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009I SCANS=47 105.0753 5.0 107.0882 46.0 109.1018 71.0 110.1033 5.0 111.118 51.0 113.126 5.0 114.1376 8.0 121.1031 115.0 122.1021 5.0 123.1164 46.0 125.1353 46.0 127.0393 20.0 128.1164 5.0 132.6334 5.0 135.115 86.0 136.127 10.0 137.1329 46.0 141.1262 8.0 145.0495 25.0 147.116 5.0 149.0437 10.0 149.1335 35.0 151.1475 35.0 153.1576 8.0 155.1524 8.0 156.1402 8.0 162.1215 5.0 163.1419 15.0 164.135 8.0 165.1672 25.0 167.0763 5.0 167.1739 5.0 168.1595 5.0 169.1534 5.0 172.1296 5.0 177.1574 10.0 179.1756 18.0 181.205 5.0 182.1747 5.0 184.1218 8.0 189.175 5.0 191.1774 8.0 193.1979 15.0 195.1985 5.0 197.1886 10.0 198.2175 20.0 205.0854 5.0 205.1908 10.0 206.2006 5.0 210.9901 5.0 211.2056 124.0 212.2126 10.0 217.1783 5.0 219.2109 13.0 221.2226 10.0 223.2044 5.0 224.1811 5.0 224.2396 20.0 231.2096 5.0 233.2232 5.0 235.2398 10.0 236.2383 268.0 237.2425 30.0 238.2416 20.0 240.2396 10.0 243.1358 5.0 247.2426 365.0 248.2437 33.0 249.2574 23.0 250.2552 30.0 251.2451 8.0 251.4473 5.0 252.1843 8.0 252.2679 1564.0 252.5812 10.0 253.1085 5.0 253.2705 139.0 254.0916 5.0 254.2566 51.0 255.2636 10.0 256.2186 5.0 257.2241 5.0 260.4993 5.0 263.1741 8.0 263.2734 10.0 263.4008 30.0 263.5384 5.0 263.6046 5.0 263.7802 10.0 263.9478 15.0 264.0337 15.0 264.2685 10000.0 264.4772 20.0 264.5456 10.0 264.6455 10.0 264.7407 18.0 264.8507 10.0 264.935 8.0 265.1397 15.0 265.2688 835.0 265.4578 5.0 265.5299 5.0 265.6011 5.0 265.6837 10.0 265.8126 8.0 265.8717 8.0 265.969 5.0 266.2821 139.0 266.5326 10.0 266.6117 5.0 266.695 5.0 266.9629 10.0 267.0451 8.0 267.28 15.0 267.7626 10.0 267.963 5.0 268.2693 10.0 269.3344 8.0 270.1791 5.0 276.266 15.0 277.2794 10.0 278.0105 5.0 280.2722 10.0 281.3509 8.0 281.7832 8.0 282.2796 1144.0 282.5717 5.0 282.7432 8.0 283.2811 111.0 283.533 5.0 284.3004 10.0 285.271 5.0 287.5764 5.0 289.2486 10.0 290.241 10.0 292.2586 10.0 294.2646 8.0 296.2582 5.0 298.2725 8.0 301.2582 8.0 303.3034 5.0 305.3097 10.0 306.3196 5.0 307.2689 5.0 310.2863 5.0 312.2937 5.0 319.3362 51.0 324.2989 5.0 329.32 23.0 337.3507 51.0 338.2831 5.0 347.3316 38.0 347.4465 8.0 348.341 5.0 349.2802 5.0 350.2862 5.0 352.3326 5.0 353.3388 5.0 361.2853 10.0 361.3581 8.0 364.3569 218.0 365.3678 30.0 366.3709 25.0 367.3788 10.0 376.3487 13.0 378.3681 15.0 379.2595 5.0 379.3628 8.0 380.2835 5.0 380.3589 10.0 382.3684 334.0 383.3702 20.0 388.3549 8.0 391.2792 10.0 392.3637 25.0 394.37 106.0 395.359 13.0 397.3546 5.0 402.374 8.0 404.762 5.0 406.3687 81.0 407.3631 8.0 409.2971 8.0 410.3986 15.0 414.3226 5.0 415.3202 5.0 416.2937 5.0 419.3432 5.0 420.3722 5.0 421.377 5.0 422.382 10.0 424.3801 159.0 425.3752 30.0 426.3225 13.0 427.3104 5.0 434.4015 8.0 438.4025 5.0 444.3304 96.0 445.3412 8.0 446.4077 5.0 452.4104 5.0 453.4201 5.0 460.4215 5.0 478.1262 5.0 499.4888 5.0 504.484 5.0 504.7247 8.0 510.4374 5.0 514.8963 5.0 527.5924 8.0 544.519 5.0 548.5862 5.0 549.4709 8.0 550.5118 5.0 552.5247 5.0 562.558 20.0 563.5522 5.0 566.5599 10.0 569.7948 5.0 570.5939 8.0 571.5709 10.0 572.587 5.0 581.5952 5.0 582.5932 20.0 583.5934 10.0 588.6061 25.0 589.5778 5.0 598.595 43.0 599.6226 10.0 600.6045 172.0 601.6101 35.0 602.5996 10.0 609.6713 5.0 610.593 38.0 611.596 10.0 612.6061 10.0 614.5445 10.0 614.6827 8.0 614.8219 5.0 616.1256 8.0 616.604 1655.0 616.9278 10.0 617.3999 5.0 617.6048 469.0 617.8364 10.0 618.1408 5.0 618.6123 18.0 619.6185 5.0 624.3591 5.0 625.1624 8.0 626.0838 5.0 626.1961 5.0 626.5102 20.0 626.7197 5.0 626.8857 5.0 627.5195 8.0 627.6716 10.0 627.8953 5.0 628.087 10.0 628.1957 10.0 628.6025 5963.0 628.9082 13.0 629.008 23.0 629.1359 20.0 629.2959 20.0 629.6051 1525.0 629.9552 15.0 630.0662 5.0 630.3123 23.0 630.619 893.0 630.9086 15.0 631.1082 8.0 631.2518 5.0 631.433 5.0 631.6226 190.0 631.8878 5.0 632.3649 10.0 632.5292 5.0 633.1349 5.0 633.2505 5.0 634.0853 8.0 634.4065 8.0 642.7091 5.0 644.4633 13.0 644.6248 5.0 645.3893 10.0 646.1801 10.0 646.4266 5.0 646.613 2273.0 646.9874 10.0 647.1013 15.0 647.231 5.0 647.6182 491.0 647.8876 5.0 648.1065 5.0 648.2698 10.0 648.4413 5.0 648.5556 5.0 671.6643 5.0 672.5902 5.0 754.6296 5.0 790.6571 23.0 791.5664 8.0 808.6668 399.0 809.4074 5.0 809.6638 132.0 826.5425 5.0 826.6931 10.0 827.6713 15.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009J PEPMASS=814.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:1;O3 | HexCer 18:1;O2/23:0;O # [M+H]+ @RT 21.0 min (LMPTD00000281) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009J USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009J SCANS=48 100.0738 13.0 107.0851 44.0 109.1039 76.0 110.0999 13.0 111.1199 38.0 121.1016 88.0 123.1189 38.0 124.9965 13.0 125.1335 38.0 127.0445 13.0 135.1162 63.0 145.0601 13.0 149.134 51.0 151.1447 44.0 155.1943 13.0 161.1226 13.0 163.1466 13.0 165.1627 13.0 179.171 19.0 184.075 329.0 184.1909 13.0 185.0727 25.0 197.1875 13.0 198.2133 25.0 205.2053 13.0 211.2058 196.0 212.2116 19.0 219.21 19.0 221.2193 13.0 224.2383 44.0 225.2473 13.0 233.2276 25.0 236.2371 303.0 237.2483 19.0 238.2525 126.0 239.2517 13.0 247.2403 291.0 249.2531 13.0 250.0819 19.0 250.253 784.0 250.5581 13.0 251.2527 101.0 251.3866 13.0 251.4391 19.0 252.2676 1625.0 252.5081 19.0 252.792 13.0 253.1734 13.0 253.2724 107.0 254.2542 38.0 263.323 19.0 263.3913 25.0 263.6211 13.0 264.0473 38.0 264.268 10000.0 264.4967 63.0 264.6143 32.0 264.6949 13.0 264.7688 13.0 264.8983 13.0 265.0013 13.0 265.1143 13.0 265.2682 796.0 265.5464 13.0 265.6545 19.0 265.929 19.0 266.2832 139.0 267.2873 101.0 268.2636 56.0 277.2708 13.0 280.2778 13.0 281.2866 13.0 282.2792 1160.0 282.6831 13.0 283.2836 76.0 284.2946 152.0 285.2949 139.0 286.3094 19.0 302.3019 32.0 303.3146 44.0 304.309 25.0 317.3266 13.0 319.2998 70.0 335.3336 13.0 349.2747 13.0 349.3319 13.0 350.3243 13.0 352.3556 215.0 352.4474 13.0 353.3579 13.0 364.3561 13.0 366.3748 38.0 367.3768 32.0 368.3696 13.0 370.368 701.0 370.8217 13.0 371.3721 44.0 375.3251 13.0 376.3538 13.0 380.361 25.0 382.3656 32.0 384.3874 63.0 390.0155 13.0 391.3073 19.0 393.336 765.0 393.5398 25.0 394.3472 133.0 395.3579 38.0 398.4095 25.0 409.2908 13.0 410.3753 25.0 411.3991 32.0 412.3773 76.0 413.3721 13.0 416.3024 13.0 419.3476 13.0 436.3644 19.0 444.2543 13.0 444.3345 113.0 464.118 13.0 521.7259 13.0 524.468 13.0 531.3489 13.0 551.5296 13.0 570.0382 13.0 578.9404 19.0 580.2547 13.0 586.5835 38.0 587.5983 13.0 588.6046 76.0 589.6448 13.0 598.5934 19.0 604.4043 19.0 604.6036 1734.0 605.2324 19.0 605.496 13.0 605.6063 316.0 614.594 63.0 615.429 13.0 615.6217 25.0 615.7835 13.0 616.3533 25.0 616.6028 6112.0 616.9474 32.0 617.1135 13.0 617.2099 19.0 617.6008 1629.0 617.8235 19.0 617.908 13.0 618.0771 19.0 618.1532 13.0 618.2801 13.0 618.6157 1026.0 619.0415 19.0 619.3081 13.0 619.625 145.0 621.6337 13.0 632.5187 13.0 632.6417 215.0 633.2503 13.0 633.4789 13.0 633.6396 935.0 634.1365 19.0 634.3163 13.0 634.4577 13.0 634.6207 4090.0 634.8745 19.0 635.0104 13.0 635.0875 13.0 635.6198 683.0 635.9364 19.0 636.5541 13.0 650.6533 13.0 651.65 139.0 652.6487 291.0 778.6517 19.0 796.526 13.0 796.6643 683.0 797.2461 13.0 797.6761 215.0 814.6773 32.0 815.7092 32.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009K PEPMASS=798.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:1;O2 | HexCer 18:1;O2/23:0 # [M+H]+ @RT 22.1 min (LMPTD00000286) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009K USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009K SCANS=49 121.0996 60.0 135.1144 80.0 145.0748 40.0 151.1469 40.0 165.1627 40.0 177.1118 60.0 211.2091 40.0 224.2344 40.0 233.1815 80.0 236.2341 441.0 237.2406 40.0 247.2414 120.0 250.1786 40.0 250.2529 921.0 251.2565 40.0 252.2678 661.0 254.2413 40.0 255.2394 40.0 263.3928 80.0 264.2682 10000.0 264.4998 80.0 264.5429 40.0 265.2735 841.0 265.3682 40.0 265.5214 40.0 266.2845 80.0 282.2813 1182.0 283.2838 80.0 354.3791 321.0 444.3294 100.0 588.6089 361.0 589.6027 120.0 600.6041 1122.0 601.6087 240.0 602.6255 461.0 603.6309 80.0 616.5938 40.0 618.6183 2564.0 618.7874 40.0 619.0667 40.0 619.6263 541.0 657.584 120.0 658.5721 60.0 780.224 40.0 780.4805 40.0 780.6731 1603.0 781.6728 401.0 797.6698 40.0 798.6726 160.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009L PEPMASS=726.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 36:2;O2 | HexCer 18:2;O2/18:0 # [M+H]+ @RT 7.2 min (LMPTD00000322) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009L USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009L SCANS=50 117.0944 118.0 121.1031 59.0 163.1495 59.0 209.1826 59.0 245.2306 147.0 250.2501 1061.0 262.0442 118.0 262.2521 10000.0 263.2573 649.0 264.2687 354.0 264.7075 59.0 267.2739 59.0 280.2637 1297.0 281.2696 206.0 284.2922 354.0 442.3064 147.0 504.8624 59.0 516.5185 472.0 517.5161 118.0 528.5145 1651.0 529.5199 324.0 530.5307 354.0 531.5338 118.0 546.1156 59.0 546.5262 3656.0 547.5311 442.0 548.9808 59.0 667.472 118.0 685.4312 177.0 686.4389 118.0 690.6786 59.0 708.5793 1592.0 709.5865 413.0 726.4678 88.0 726.5641 59.0 748.5874 59.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009M PEPMASS=810.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:2;O2 | HexCer 18:1;O2/24:1 # [M+H]+ | HexCer 42:2;O2 | HexCer 18:2;O2/24:0 # [M+H]+ @RT 18.5 min (LMPTD00000328) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009M USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009M SCANS=52 100.0538 6.0 107.0881 34.0 109.1023 25.0 111.122 19.0 117.078 6.0 121.1007 50.0 123.1181 19.0 125.088 6.0 125.1394 6.0 133.098 6.0 135.1154 41.0 137.1305 13.0 149.134 16.0 151.1482 19.0 155.1433 6.0 163.1492 13.0 165.1625 19.0 170.1566 6.0 184.1795 6.0 191.1938 9.0 198.2235 9.0 201.0891 6.0 203.1708 9.0 207.2268 6.0 208.433 6.0 211.2035 34.0 212.2023 13.0 226.2058 6.0 226.662 6.0 231.9151 6.0 238.4795 6.0 239.2365 6.0 240.2271 9.0 245.22 6.0 247.248 63.0 250.2547 88.0 250.7912 6.0 251.2556 6.0 252.2682 720.0 252.5881 16.0 253.2712 60.0 262.253 1322.0 262.4532 6.0 262.5854 6.0 263.2577 91.0 263.4023 50.0 263.5867 6.0 263.8286 6.0 264.0166 28.0 264.2683 10000.0 264.5512 69.0 264.7144 19.0 264.8306 19.0 264.9137 9.0 264.9676 6.0 265.0845 13.0 265.2713 1155.0 265.4675 13.0 265.5479 13.0 265.6782 6.0 265.8778 6.0 266.0192 6.0 266.1041 6.0 266.2814 47.0 266.3772 6.0 266.9437 6.0 267.2855 19.0 268.0368 6.0 268.2038 6.0 268.3292 13.0 271.0521 6.0 278.2643 9.0 280.2622 185.0 281.2707 13.0 281.3536 13.0 281.8416 6.0 282.2791 1210.0 282.5301 6.0 282.7073 6.0 283.2831 106.0 284.2965 6.0 284.9593 13.0 296.2953 6.0 306.2765 6.0 315.274 6.0 331.3355 9.0 347.3245 6.0 349.3473 69.0 364.3828 6.0 366.373 88.0 367.3731 38.0 368.3844 31.0 373.3187 6.0 378.369 28.0 390.3677 16.0 408.3757 44.0 409.3807 6.0 414.3194 6.0 426.3223 6.0 442.3181 13.0 444.3303 97.0 445.3246 13.0 447.5797 6.0 468.8745 6.0 475.4017 6.0 511.3899 6.0 523.4559 13.0 524.4867 6.0 537.4845 81.0 538.4875 19.0 551.5027 66.0 552.5195 6.0 565.5144 13.0 566.5302 6.0 593.4487 6.0 600.3041 6.0 600.6079 577.0 601.2795 9.0 601.6082 112.0 602.7941 6.0 610.5853 9.0 612.1675 6.0 612.605 1303.0 612.7555 6.0 612.9071 6.0 613.3872 9.0 613.6135 292.0 614.6233 417.0 614.8369 13.0 615.1194 16.0 615.6193 138.0 616.0182 6.0 628.5156 6.0 629.5649 13.0 630.2124 6.0 630.6152 2419.0 630.8163 17.0 630.977 13.0 631.1084 13.0 631.3993 6.0 631.6172 604.0 631.8455 6.0 632.0507 9.0 641.4874 6.0 672.6362 6.0 774.66 6.0 775.6625 9.0 776.1883 6.0 791.0554 6.0 792.2073 16.0 792.4431 13.0 792.6672 1033.0 792.9794 13.0 793.6702 298.0 793.8646 6.0 808.5713 6.0 809.6452 9.0 810.6544 22.0 810.7731 13.0 811.5128 9.0 811.6705 13.0 811.7868 6.0 834.7036 6.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009N PEPMASS=814.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:0;O2 | HexCer 18:0;O2/24:0 # [M+H]+ @RT 27.2 min (LMPTD00000285) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009N USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009N SCANS=54 109.1013 23.0 111.1177 19.0 135.1185 8.0 137.1262 16.0 184.0705 39.0 207.2127 8.0 208.581 8.0 240.2644 23.0 249.2676 23.0 254.2802 47.0 255.2802 16.0 259.2244 8.0 264.265 89.0 265.2752 39.0 265.3801 8.0 266.2841 636.0 267.2862 54.0 282.2678 8.0 283.3191 8.0 283.6274 8.0 283.9815 8.0 284.2933 1411.0 284.4787 12.0 284.5991 12.0 285.0124 8.0 285.2939 109.0 301.3023 8.0 302.3049 733.0 302.5345 12.0 303.3121 54.0 325.3378 8.0 343.3407 8.0 351.3618 16.0 368.3878 673.0 369.3879 57.0 370.3895 8.0 391.322 16.0 392.2958 8.0 393.3272 16.0 409.4157 85.0 410.4131 16.0 532.655 8.0 604.6138 23.0 605.6089 8.0 607.4003 8.0 615.6315 8.0 616.6342 465.0 617.6422 85.0 618.6416 16.0 631.9926 8.0 632.2235 8.0 632.5416 39.0 632.6868 12.0 632.9036 16.0 633.0833 8.0 633.186 8.0 633.3753 27.0 633.5294 31.0 633.7381 16.0 634.1321 8.0 634.3281 39.0 634.6494 10000.0 635.0626 78.0 635.3997 19.0 635.6528 1544.0 635.8334 22.0 635.9667 12.0 636.0682 16.0 636.1969 16.0 636.451 16.0 636.677 16.0 636.9844 8.0 637.1913 16.0 637.3266 16.0 638.048 12.0 638.5378 8.0 638.8344 8.0 639.9955 8.0 641.584 8.0 643.4721 8.0 645.1298 8.0 650.5187 8.0 652.6606 2527.0 653.163 12.0 653.3802 8.0 653.6595 380.0 663.4255 8.0 730.6054 8.0 795.6766 8.0 796.7 89.0 797.7043 23.0 813.6655 12.0 814.6593 39.0 815.5876 8.0 815.6997 16.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009O PEPMASS=888.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Hex2Cer 36:2;O2 | Hex2Cer 18:2;O2/18:0 # [M+H]+ @RT 6.0 min (LMPTD00000299) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009O USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009O SCANS=55 115.0717 53.0 121.1172 53.0 133.0955 36.0 135.1067 36.0 209.1997 36.0 233.2191 53.0 245.2234 53.0 250.2544 818.0 251.26 89.0 252.2684 36.0 262.2533 10000.0 262.4926 50.0 262.5771 53.0 262.6598 36.0 262.9362 36.0 263.2584 836.0 264.267 267.0 265.2625 36.0 267.2688 36.0 280.264 1102.0 281.2629 213.0 282.2871 36.0 284.2939 231.0 308.3014 36.0 325.2898 36.0 516.5128 302.0 528.5098 889.0 529.5102 284.0 530.5239 373.0 531.544 71.0 544.7281 36.0 545.991 36.0 546.5249 2923.0 546.8258 36.0 547.5284 711.0 610.5977 36.0 628.5995 36.0 708.5781 142.0 790.6582 71.0 870.6214 320.0 871.6412 124.0 887.6132 107.0 888.6149 284.0 889.5722 107.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009P PEPMASS=812.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:1;O2 | HexCer 18:1;O2/24:0 # [M+H]+ @RT 24.8 min (LMPTD00000342) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009P USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009P SCANS=56 109.0981 21.0 115.0551 41.0 117.0943 21.0 121.1064 21.0 135.119 51.0 137.1245 31.0 149.1315 31.0 184.0714 82.0 184.1771 31.0 211.2135 51.0 219.1904 21.0 224.2531 21.0 236.2387 62.0 247.2441 82.0 250.2473 72.0 252.2674 769.0 253.2708 62.0 263.3959 41.0 263.6957 21.0 264.1101 21.0 264.2685 10000.0 264.3697 21.0 264.4896 82.0 264.6588 41.0 264.8319 31.0 264.9814 21.0 265.2719 882.0 265.8708 41.0 266.1287 31.0 266.2897 41.0 266.5784 21.0 281.3466 21.0 282.1258 21.0 282.2798 1189.0 282.503 21.0 283.278 82.0 349.2556 31.0 364.249 21.0 368.3893 277.0 389.3105 21.0 393.3577 21.0 410.3929 41.0 426.3301 21.0 444.3282 82.0 445.3411 31.0 523.4637 21.0 551.4458 21.0 602.6238 328.0 603.6231 103.0 614.6256 1128.0 614.7838 21.0 615.6231 246.0 616.6372 482.0 617.6442 82.0 630.5443 31.0 631.6283 21.0 632.6306 3685.0 632.9398 21.0 633.6369 636.0 794.6874 1220.0 795.6929 164.0 812.6805 225.0 813.6909 41.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009Q PEPMASS=836.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:3;O2 | HexCer 18:1;O2/26:2 # [M+H]+ | HexCer 44:3;O2 | HexCer 18:2;O2/26:1 # [M+H]+ @RT 19.2 min (LMPTD00000352) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009Q SCANS=57 107.0847 28.0 109.1022 88.0 115.055 44.0 117.0711 28.0 121.0974 28.0 123.11 28.0 135.117 59.0 147.1161 28.0 161.1033 44.0 164.1678 28.0 165.1629 28.0 174.1533 44.0 175.1338 28.0 209.1861 28.0 239.2459 28.0 245.2304 59.0 250.2523 997.0 251.2572 59.0 252.2663 425.0 261.39 73.0 262.0338 41.0 262.253 10000.0 262.4866 44.0 262.5299 59.0 262.9044 88.0 263.0423 28.0 263.1842 28.0 263.2554 616.0 263.3947 28.0 263.9118 28.0 264.0528 44.0 264.2691 5951.0 264.4529 73.0 264.5587 28.0 265.115 28.0 265.2702 440.0 266.0712 28.0 266.2793 59.0 266.5457 59.0 269.243 28.0 276.2665 28.0 278.2835 28.0 280.2639 1041.0 281.2726 59.0 282.2788 601.0 282.4438 28.0 283.2712 28.0 290.2856 147.0 308.2989 44.0 313.2916 28.0 357.3793 28.0 359.3731 28.0 375.3645 117.0 377.3753 132.0 394.4082 147.0 395.4159 59.0 406.3972 28.0 416.3829 28.0 418.3946 44.0 442.322 88.0 444.3252 59.0 509.2528 28.0 517.3391 28.0 537.5012 28.0 563.482 44.0 565.4861 28.0 578.5135 28.0 626.6267 498.0 627.6219 117.0 637.4714 28.0 638.6231 1407.0 639.6237 279.0 640.6387 704.0 641.6576 88.0 654.4577 28.0 655.6068 28.0 656.6372 3125.0 657.017 103.0 657.45 44.0 657.6384 645.0 658.0519 28.0 800.6969 28.0 818.6862 1173.0 819.2094 28.0 819.6992 528.0 820.568 28.0 835.6748 967.0 835.9409 28.0 836.5016 28.0 836.679 1744.0 837.0329 44.0 837.3281 28.0 837.6935 73.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009R PEPMASS=822.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:3;O2 | HexCer 18:1;O2/25:2 # [M+H]+ @RT 16.8 min (LMPTD00000311) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009R USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009R SCANS=58 107.0824 50.0 107.9689 50.0 109.1004 126.0 111.1215 50.0 123.121 50.0 135.1156 100.0 142.1154 50.0 159.1207 75.0 209.1846 50.0 247.2486 50.0 250.258 276.0 251.2436 75.0 252.2668 852.0 253.2775 100.0 254.2609 50.0 262.2527 3765.0 262.7092 75.0 262.9408 50.0 263.254 401.0 264.1003 75.0 264.2677 10000.0 264.6145 50.0 265.0048 50.0 265.0795 50.0 265.2 75.0 265.272 1205.0 266.1854 50.0 266.2887 250.0 278.2851 126.0 280.2614 426.0 281.2678 50.0 282.2794 1003.0 283.2854 151.0 305.2898 50.0 361.3409 100.0 363.3642 50.0 391.2832 50.0 420.3899 50.0 442.3094 126.0 444.3295 100.0 494.5662 50.0 549.4864 100.0 551.5155 151.0 552.52 50.0 563.499 75.0 564.5098 50.0 607.5766 50.0 608.5885 50.0 612.6034 552.0 613.6052 100.0 613.7164 50.0 624.4683 50.0 624.6043 1732.0 625.1187 50.0 625.6093 476.0 626.6206 703.0 627.6286 100.0 642.6155 2736.0 643.0138 50.0 643.619 602.0 804.6676 1406.0 804.863 75.0 805.6725 276.0 821.6381 50.0 822.646 225.0 823.6653 301.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009S PEPMASS=754.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 38:2;O2 | HexCer 18:2;O2/20:0 # [M+H]+ @RT 10.3 min (LMPTD00000306) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009S USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009S SCANS=59 109.1002 51.0 133.0944 102.0 177.107 51.0 250.2537 509.0 251.2551 51.0 261.4042 102.0 262.2524 10000.0 262.5768 76.0 263.258 892.0 264.2673 586.0 264.5315 51.0 265.2683 102.0 265.5282 51.0 279.3032 76.0 280.2627 968.0 281.2637 127.0 282.2897 51.0 283.2821 76.0 290.2846 1325.0 291.2884 204.0 295.1683 51.0 308.2983 153.0 312.3276 306.0 326.3118 51.0 423.2669 76.0 442.3133 153.0 481.43 51.0 509.4537 102.0 530.5334 51.0 532.533 51.0 544.5438 663.0 545.5542 102.0 556.4483 51.0 556.5421 1605.0 556.8456 51.0 557.5572 280.0 558.5535 714.0 559.5697 51.0 571.535 102.0 574.5541 2854.0 575.5604 866.0 592.5513 102.0 695.5185 306.0 710.604 51.0 734.1334 51.0 736.6088 1682.0 737.6043 561.0 753.5964 815.0 754.3749 51.0 754.5991 2243.0 754.7686 51.0 755.5955 229.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009T PEPMASS=812.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:1;O2 | HexCer 18:0;O2/24:1 # [M+H]+ @RT 21.2 min (LMPTD00000278) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009T USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009T SCANS=61 109.1 25.0 111.1177 15.0 121.1006 6.0 123.1167 22.0 135.1126 6.0 137.1305 18.0 142.1219 6.0 149.1363 12.0 163.1592 12.0 167.1422 6.0 175.1307 6.0 184.076 86.0 198.1882 12.0 212.2057 6.0 240.2703 12.0 249.255 6.0 253.2708 6.0 254.2786 37.0 264.2671 49.0 265.2694 49.0 265.4051 6.0 266.2835 369.0 266.5117 6.0 267.2848 31.0 268.2951 15.0 282.2821 18.0 283.2925 6.0 284.2934 1130.0 284.4788 6.0 284.8058 6.0 285.2961 105.0 285.633 6.0 296.2895 6.0 301.3113 9.0 302.2286 9.0 302.3052 539.0 302.5701 6.0 303.014 6.0 303.3094 43.0 310.3094 6.0 311.1226 6.0 325.3259 12.0 331.3377 18.0 343.3368 6.0 349.347 57.0 350.353 12.0 365.1649 6.0 366.3732 221.0 367.376 25.0 368.6048 6.0 378.3657 6.0 381.2691 6.0 389.3166 9.0 390.3582 6.0 391.3265 12.0 408.3803 25.0 474.1518 6.0 494.1326 6.0 521.3531 6.0 535.4563 6.0 552.5006 6.0 591.7156 6.0 612.6226 6.0 613.608 6.0 614.6251 437.0 615.625 68.0 629.8911 6.0 630.5337 25.0 631.5871 18.0 632.078 31.0 632.3493 18.0 632.6322 10000.0 633.0205 15.0 633.1383 15.0 633.2889 6.0 633.636 1748.0 634.0007 18.0 634.1366 6.0 634.2822 18.0 634.5177 12.0 634.9689 12.0 635.0825 6.0 635.3963 6.0 635.8079 15.0 636.6366 9.0 636.7344 6.0 637.3397 6.0 650.6426 1762.0 650.9094 12.0 651.0376 15.0 651.2999 6.0 651.4345 6.0 651.6489 252.0 651.8469 6.0 652.5244 12.0 652.7981 6.0 653.3066 6.0 674.6823 6.0 775.5003 6.0 793.7065 6.0 794.6798 68.0 795.6948 15.0 812.7055 28.0 813.6075 9.0 835.0077 6.0 836.659 25.0 837.6782 6.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009U PEPMASS=826.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:2;O3 | HexCer 18:1;O2/24:1;O # [M+H]+ | HexCer 42:2;O3 | HexCer 18:2;O2/24:0;O # [M+H]+ @RT 17.6 min (LMPTD00000319) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009U USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009U SCANS=62 100.0793 41.0 107.0911 41.0 109.0996 206.0 115.0717 41.0 121.1056 165.0 123.1126 41.0 127.047 41.0 135.1165 227.0 137.1279 82.0 139.1547 41.0 147.0602 41.0 149.1297 41.0 151.1437 62.0 161.1353 41.0 163.1361 41.0 177.1495 41.0 189.0973 41.0 191.1726 41.0 193.1812 41.0 211.2 124.0 235.2367 41.0 237.2598 41.0 245.2331 186.0 246.215 41.0 247.2448 247.0 248.2767 41.0 249.2503 41.0 250.2559 1072.0 251.2582 103.0 252.2707 1773.0 253.2736 144.0 261.7592 41.0 262.0482 41.0 262.2537 7208.0 262.3622 82.0 263.2567 619.0 263.628 41.0 264.1336 41.0 264.269 10000.0 265.0631 41.0 265.2701 990.0 266.2823 165.0 267.2871 41.0 280.2634 803.0 281.2722 62.0 282.2788 1155.0 283.2908 103.0 289.2419 41.0 292.2568 62.0 294.2751 41.0 305.3256 62.0 313.2661 41.0 319.3492 41.0 337.3454 103.0 349.3294 41.0 362.2918 41.0 364.3586 186.0 365.3767 82.0 366.3758 186.0 367.3786 41.0 381.316 41.0 382.3675 186.0 383.381 41.0 384.3818 412.0 388.3417 41.0 392.404 62.0 394.3692 227.0 406.3659 41.0 424.3818 124.0 426.3968 82.0 442.3235 124.0 444.3302 62.0 522.4438 41.0 551.5124 41.0 552.5073 41.0 567.514 41.0 588.6137 41.0 600.5935 124.0 601.617 41.0 610.5829 144.0 615.5495 41.0 616.6017 2784.0 616.9426 62.0 617.4496 41.0 617.6078 474.0 618.614 41.0 626.5472 82.0 628.5993 9918.0 628.9211 41.0 629.1216 103.0 629.3214 82.0 629.4494 41.0 629.6015 2969.0 629.8463 62.0 630.6156 1340.0 631.2606 62.0 631.6205 495.0 644.5014 41.0 646.2382 41.0 646.6116 4676.0 647.1204 41.0 647.6137 639.0 764.52 82.0 808.6609 784.0 809.6633 165.0 823.6704 41.0 825.6556 371.0 826.4254 41.0 826.6501 701.0 827.6917 124.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009V PEPMASS=800.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 40:1;O3 | HexCer 16:1;O2/24:0;O # [M+H]+ @RT 18.2 min (LMPTD00000279) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009V USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009V SCANS=63 107.0824 53.0 109.0927 53.0 121.1028 213.0 135.1166 106.0 183.1709 53.0 184.0726 53.0 191.1864 53.0 219.2107 372.0 221.2198 53.0 222.2287 80.0 224.2374 1753.0 225.2418 213.0 236.2374 10000.0 236.3804 53.0 236.6785 53.0 237.2392 797.0 237.5539 53.0 238.2529 372.0 250.2546 372.0 252.2657 106.0 254.2466 1222.0 255.2506 133.0 264.2666 558.0 265.2685 106.0 268.2789 80.0 338.3614 53.0 366.369 266.0 384.3819 1116.0 385.3867 213.0 391.3238 53.0 523.4597 53.0 572.5702 53.0 574.5887 106.0 575.614 53.0 584.5841 53.0 590.5856 1966.0 591.5964 319.0 600.555 53.0 602.3943 80.0 602.587 9501.0 603.5912 1594.0 604.0484 53.0 604.6027 1063.0 605.5989 159.0 619.6133 53.0 620.594 3719.0 620.7641 53.0 621.0692 53.0 621.5973 638.0 622.3031 53.0 782.6534 797.0 782.8705 80.0 783.6701 133.0 800.6642 159.0 801.6895 53.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009W PEPMASS=810.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:2;O2 | HexCer 18:1;O2/24:1 # [M+H]+ @RT 18.9 min (LMPTD00000283) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009W USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009W SCANS=65 107.0861 23.0 108.0986 4.0 109.1044 28.0 111.0626 4.0 111.1182 8.0 121.1027 47.0 123.1171 11.0 125.1301 6.0 127.0366 13.0 127.6803 4.0 128.1098 4.0 135.1151 40.0 137.1305 8.0 139.1152 4.0 142.1341 4.0 145.0503 8.0 149.1351 13.0 151.1479 17.0 153.1545 4.0 163.1589 8.0 165.1615 13.0 170.1569 4.0 173.0977 4.0 191.1732 4.0 193.199 4.0 198.216 11.0 208.7211 4.0 210.0574 4.0 211.205 38.0 212.2146 6.0 224.2378 8.0 231.8851 4.0 233.2233 4.0 236.2392 89.0 237.2353 8.0 238.2452 6.0 240.225 4.0 247.2421 144.0 248.2538 4.0 250.248 42.0 251.4231 6.0 252.2684 842.0 252.6461 4.0 252.7191 4.0 253.2706 64.0 254.2475 17.0 262.2611 8.0 262.314 4.0 262.471 4.0 263.2853 4.0 263.3923 25.0 263.6798 4.0 263.7925 8.0 263.8579 8.0 264.0469 13.0 264.2687 10000.0 264.4811 25.0 264.573 32.0 264.6897 8.0 264.7917 15.0 264.8735 13.0 265.0147 19.0 265.0795 8.0 265.2721 1011.0 265.4696 13.0 265.5465 8.0 265.6416 11.0 265.8293 8.0 265.9191 6.0 266.0456 8.0 266.1221 4.0 266.1912 4.0 266.2828 85.0 266.4737 4.0 266.6451 6.0 267.2817 8.0 267.5623 4.0 268.2443 8.0 268.8908 4.0 270.6758 4.0 271.23 4.0 277.237 4.0 279.2641 4.0 281.3483 4.0 282.28 1256.0 282.5488 8.0 282.6317 6.0 283.2811 97.0 284.3067 6.0 289.2583 4.0 293.2975 4.0 306.2554 6.0 310.3331 4.0 315.2579 4.0 324.2898 4.0 331.3391 17.0 345.2952 4.0 347.3552 8.0 349.3469 80.0 350.3474 6.0 364.3465 8.0 366.3732 125.0 367.3773 13.0 378.3687 34.0 379.3688 4.0 390.3725 25.0 391.3568 4.0 402.3638 4.0 408.3783 55.0 409.3839 11.0 418.408 4.0 426.3223 8.0 427.3105 6.0 444.3335 108.0 444.7923 4.0 445.3326 17.0 479.4323 4.0 518.8981 4.0 523.4639 8.0 537.4821 8.0 538.8906 4.0 551.5127 4.0 558.1997 4.0 595.3825 4.0 600.2475 6.0 600.61 620.0 600.9477 4.0 601.2729 8.0 601.6082 89.0 608.7647 4.0 610.5913 6.0 611.3984 4.0 611.5246 4.0 612.3474 4.0 612.61 1306.0 612.9754 13.0 613.1658 4.0 613.2922 4.0 613.6151 301.0 614.1668 4.0 614.2907 4.0 614.6271 419.0 615.037 4.0 615.6256 110.0 628.5251 11.0 628.6703 6.0 629.4176 4.0 629.5072 8.0 629.6053 4.0 629.8614 8.0 630.0578 4.0 630.1346 4.0 630.3754 4.0 630.6196 2517.0 630.9281 20.0 631.022 8.0 631.2458 13.0 631.3633 8.0 631.6233 527.0 631.8519 6.0 631.9744 8.0 632.2624 4.0 632.4266 4.0 632.6216 4.0 634.7278 4.0 669.5795 4.0 672.577 4.0 673.3579 4.0 744.67 6.0 774.6483 6.0 791.6669 4.0 792.6718 1183.0 792.9997 13.0 793.1893 4.0 793.5294 4.0 793.676 271.0 794.0804 4.0 794.4686 4.0 796.6271 4.0 810.5691 13.0 834.6836 4.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009X PEPMASS=822.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:3;O2 | HexCer 18:1;O2/25:2 # [M+H]+ | HexCer 43:3;O2 | HexCer 18:2;O2/25:1 # [M+H]+ @RT 16.7 min (LMPTD00000332) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009X USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009X SCANS=67 107.0906 33.0 107.9742 22.0 109.1042 67.0 111.13 44.0 119.0853 33.0 121.1013 78.0 123.114 22.0 127.0408 22.0 135.1195 67.0 145.0532 22.0 149.1383 56.0 163.1567 44.0 175.1471 22.0 195.1738 22.0 215.5525 22.0 219.2188 33.0 245.2287 44.0 248.2388 22.0 250.2571 778.0 251.1506 22.0 251.2638 56.0 252.2705 455.0 253.2688 22.0 261.1841 22.0 261.3995 44.0 261.909 44.0 262.0026 22.0 262.1182 22.0 262.2545 10000.0 262.4728 89.0 262.5314 22.0 262.6196 22.0 262.8159 56.0 263.1269 22.0 263.2595 811.0 263.367 44.0 263.4481 22.0 263.6755 31.0 263.7728 22.0 264.2715 4309.0 264.4029 22.0 264.4527 22.0 264.5274 22.0 264.6519 22.0 264.8511 33.0 265.2708 400.0 266.2894 44.0 276.2763 56.0 280.266 1214.0 281.2625 133.0 282.2814 545.0 283.2749 44.0 313.2794 33.0 345.3632 33.0 359.3503 22.0 361.3454 22.0 363.3613 22.0 380.3936 111.0 402.3697 22.0 404.3941 22.0 422.4071 33.0 424.2949 22.0 442.3162 89.0 444.3309 22.0 523.4915 22.0 549.4916 89.0 551.506 22.0 563.499 67.0 564.5338 22.0 577.5349 22.0 579.5422 22.0 607.5762 22.0 612.6074 578.0 613.6146 111.0 624.6092 1547.0 624.7665 22.0 625.6101 367.0 626.6279 545.0 627.6291 111.0 627.7541 33.0 640.4296 33.0 640.5243 22.0 642.6172 2846.0 643.1482 22.0 643.4199 67.0 643.621 711.0 643.749 22.0 644.2225 22.0 681.5832 67.0 682.5701 22.0 804.376 22.0 804.6682 1023.0 805.6705 400.0 807.3305 22.0 822.6478 111.0 823.6185 22.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009Y PEPMASS=812.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:2;O3 | HexCer 17:1;O2/24:1;O # [M+H]+ | HexCer 41:2;O3 | HexCer 18:1;O2/23:1;O # [M+H]+ @RT 15.4 min (LMPTD00000310) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009Y SCANS=69 101.0254 10.0 107.0851 71.0 109.1027 111.0 111.1164 86.0 114.0721 10.0 117.0832 10.0 121.1029 243.0 123.1166 127.0 123.8583 10.0 125.1372 41.0 127.0396 25.0 127.1134 10.0 133.107 10.0 135.1205 152.0 137.1306 91.0 139.1554 20.0 141.1523 10.0 145.05 15.0 145.0869 10.0 147.1095 10.0 149.0652 10.0 149.1342 76.0 151.1492 76.0 153.1352 10.0 154.1217 10.0 155.1537 20.0 159.1145 10.0 161.1351 20.0 163.1508 20.0 165.1705 25.0 167.1776 10.0 169.1645 20.0 170.1963 10.0 173.124 10.0 175.1289 10.0 177.1548 10.0 179.1807 30.0 183.1809 10.0 184.0775 20.0 184.2112 10.0 185.0847 15.0 189.1603 10.0 191.1795 30.0 193.18 20.0 195.2145 10.0 197.1949 30.0 198.2102 20.0 200.1567 10.0 205.195 35.0 206.5589 10.0 207.2083 15.0 208.6171 10.0 209.2267 10.0 210.1896 10.0 210.3376 10.0 211.2069 127.0 212.2137 15.0 213.1214 10.0 214.4119 10.0 223.2186 10.0 224.2419 66.0 225.2432 10.0 228.2084 10.0 233.2253 46.0 234.1893 10.0 235.2315 20.0 236.2381 319.0 237.2492 41.0 238.2533 446.0 239.1812 10.0 239.2535 41.0 239.4022 10.0 240.2159 10.0 241.927 10.0 247.2442 233.0 248.1723 10.0 248.2463 30.0 249.261 20.0 249.4357 20.0 249.9597 10.0 250.0646 10.0 250.2542 1996.0 250.4439 10.0 250.5085 10.0 250.894 20.0 251.2566 132.0 251.438 15.0 252.1342 10.0 252.2684 1930.0 252.5394 15.0 252.6611 10.0 252.7746 10.0 252.9287 10.0 253.0586 15.0 253.2718 157.0 254.1229 15.0 254.2659 66.0 255.2954 10.0 263.2621 20.0 263.3963 71.0 263.537 15.0 263.7922 10.0 263.9115 10.0 264.0176 15.0 264.2692 10000.0 264.5039 91.0 264.6795 25.0 264.7995 20.0 264.9137 10.0 265.0034 20.0 265.1083 10.0 265.2708 1160.0 265.4149 10.0 265.4578 10.0 265.5745 10.0 265.6948 10.0 265.7946 10.0 265.8445 10.0 265.8944 10.0 266.0054 10.0 266.1341 10.0 266.2107 20.0 266.2825 213.0 266.7437 10.0 266.877 10.0 266.9715 15.0 267.0854 10.0 267.282 20.0 267.5442 15.0 267.9533 10.0 268.2639 268.0 268.4713 10.0 272.3809 10.0 274.9551 10.0 276.2662 20.0 277.261 15.0 278.2737 10.0 279.278 10.0 280.2622 20.0 281.2766 10.0 281.3451 10.0 281.7817 15.0 282.28 1297.0 283.287 122.0 289.2644 10.0 290.251 15.0 291.2462 10.0 291.2984 15.0 292.2745 15.0 294.2867 20.0 296.2887 20.0 298.2709 15.0 305.3272 46.0 306.3251 15.0 307.2634 10.0 312.2777 10.0 315.2884 10.0 317.243 10.0 320.3219 15.0 322.2697 15.0 323.3305 81.0 324.3016 20.0 333.3092 61.0 334.3328 15.0 337.3453 30.0 338.2998 10.0 345.3363 10.0 347.3302 20.0 348.3293 10.0 350.341 208.0 351.3473 20.0 352.3552 61.0 353.3577 10.0 354.2963 10.0 359.3558 10.0 362.3424 30.0 364.3605 61.0 366.34 20.0 367.1249 10.0 368.351 344.0 369.3587 71.0 372.2946 10.0 373.2796 15.0 373.3881 10.0 374.3647 20.0 376.3514 15.0 378.3473 46.0 379.3663 10.0 380.3543 172.0 381.3623 15.0 382.3706 81.0 389.3069 15.0 391.3185 81.0 392.3421 56.0 393.351 15.0 394.3719 30.0 396.3965 20.0 402.3815 10.0 406.3812 25.0 408.3494 10.0 408.4113 10.0 409.2778 10.0 410.3651 152.0 411.3595 20.0 412.3076 10.0 414.3302 15.0 417.2534 10.0 417.3391 81.0 418.3484 15.0 420.3813 10.0 424.3806 25.0 426.3345 15.0 430.3139 20.0 444.3401 152.0 462.2811 10.0 474.4372 10.0 492.6105 10.0 504.4573 10.0 515.5062 10.0 548.5429 20.0 549.4785 10.0 556.5812 10.0 557.5635 10.0 567.5343 10.0 568.5777 30.0 569.571 30.0 574.5916 41.0 584.5731 56.0 585.5624 20.0 586.592 177.0 587.5989 35.0 596.5733 56.0 597.5831 10.0 598.5938 15.0 600.0926 10.0 600.5426 10.0 601.5882 10.0 602.144 20.0 602.5887 2428.0 602.8014 10.0 602.9906 10.0 603.359 10.0 603.591 527.0 604.0685 20.0 604.1487 10.0 604.2562 10.0 604.5931 10.0 604.7257 10.0 604.8386 10.0 605.6294 15.0 612.5506 15.0 613.5182 35.0 614.087 20.0 614.2174 10.0 614.5859 9310.0 614.8548 35.0 615.0036 30.0 615.1631 15.0 615.2475 20.0 615.5905 1544.0 615.7614 15.0 615.9483 41.0 616.2472 15.0 616.6027 1252.0 616.9211 10.0 617.058 15.0 617.2608 30.0 617.61 223.0 617.7679 10.0 618.7574 10.0 619.3286 10.0 630.5777 10.0 631.0774 10.0 631.5004 10.0 632.1031 15.0 632.334 10.0 632.5971 3385.0 632.9457 20.0 633.0398 20.0 633.1707 10.0 633.3736 10.0 633.5994 750.0 633.9002 15.0 634.0672 25.0 634.6069 10.0 634.8951 10.0 635.2368 10.0 635.9957 10.0 687.5654 10.0 776.6078 15.0 794.6522 613.0 795.653 147.0 795.9865 10.0 812.5093 10.0 812.6256 10.0 813.5276 10.0 813.695 41.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000009Z PEPMASS=904.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 43:2;O2 | SHexCer 18:1;O2/25:1 # [M+H]+ @RT 9.8 min (LMPTD00000282) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000009Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB0000000009Z SCANS=70 109.1021 23.0 110.1021 8.0 111.1055 15.0 121.1 27.0 123.1041 11.0 125.139 11.0 131.0747 8.0 133.0918 11.0 135.1202 38.0 137.1276 8.0 138.1237 8.0 149.1323 23.0 151.149 11.0 161.135 8.0 163.0577 8.0 163.1461 8.0 165.1622 8.0 191.1864 8.0 193.1951 8.0 197.1867 8.0 203.1809 8.0 211.2031 38.0 212.2062 8.0 236.247 8.0 247.2435 113.0 248.2525 8.0 250.25 15.0 252.2688 711.0 253.2719 56.0 254.2773 11.0 263.2908 8.0 263.3996 38.0 263.7854 11.0 263.988 15.0 264.2683 10000.0 264.3853 23.0 264.52 27.0 264.5947 27.0 264.6894 15.0 264.7918 8.0 264.8748 8.0 264.9841 8.0 265.0736 27.0 265.2727 1329.0 265.3954 11.0 265.4674 11.0 265.678 15.0 265.7279 8.0 265.7778 8.0 265.8729 8.0 265.9608 15.0 266.094 8.0 266.2822 91.0 266.6435 8.0 266.6769 8.0 266.9135 11.0 267.177 8.0 267.2771 8.0 267.6692 11.0 268.2455 8.0 268.5297 8.0 278.2837 84.0 279.2801 15.0 280.2934 8.0 282.0214 8.0 282.2795 1019.0 283.1363 8.0 283.2857 129.0 283.8235 8.0 286.1835 8.0 293.2986 8.0 296.2976 30.0 301.2513 8.0 305.2989 8.0 319.2816 8.0 327.2712 8.0 331.2745 8.0 341.3029 46.0 342.3184 8.0 345.3514 11.0 346.3514 8.0 354.9398 8.0 361.3508 11.0 363.3626 91.0 364.3722 11.0 380.2909 8.0 380.3894 113.0 381.3924 30.0 391.2877 8.0 392.3842 38.0 404.3968 15.0 405.3958 8.0 408.3287 8.0 422.4045 38.0 426.3271 15.0 427.3073 11.0 444.3321 137.0 445.3356 19.0 548.9882 8.0 605.5414 8.0 614.625 354.0 615.6238 137.0 626.6238 1495.0 626.8294 11.0 627.0019 15.0 627.2191 15.0 627.6243 358.0 628.2173 8.0 628.6401 463.0 629.0667 8.0 629.6431 141.0 630.9052 8.0 642.4838 8.0 643.467 11.0 644.2697 8.0 644.6333 1843.0 645.0135 8.0 645.4097 11.0 645.6392 518.0 645.8764 8.0 646.0839 8.0 646.6027 8.0 647.2126 8.0 662.6451 8.0 788.6825 11.0 805.9059 8.0 806.6865 1723.0 806.9164 17.0 807.0714 38.0 807.4725 15.0 807.6906 927.0 808.0073 11.0 808.4569 15.0 808.66 8.0 809.4437 11.0 836.5047 8.0 904.7298 8.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A0 PEPMASS=812.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:2;O3 | HexCer 18:1;O2/23:1;O # [M+H]+ @RT 15.4 min (LMPTD00000288) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A0 SCANS=71 103.061 93.0 109.1034 62.0 111.1109 62.0 121.0987 156.0 123.1232 62.0 133.092 93.0 135.1185 62.0 148.1089 62.0 151.1469 93.0 165.1627 62.0 175.1307 62.0 179.1749 62.0 184.0732 124.0 211.2035 218.0 233.225 156.0 236.2395 342.0 237.2372 62.0 238.252 249.0 247.2384 187.0 250.2545 2054.0 252.2686 1805.0 253.2665 218.0 263.4002 62.0 264.2683 10000.0 264.7038 62.0 264.865 62.0 265.2718 996.0 265.9539 62.0 268.2646 280.0 282.28 1338.0 290.2298 62.0 333.3185 62.0 350.3352 249.0 361.2851 62.0 366.3551 62.0 368.3486 280.0 369.3298 62.0 380.3511 187.0 380.8805 62.0 387.3298 62.0 391.3207 436.0 392.3463 62.0 394.3599 124.0 410.3688 187.0 420.3989 62.0 444.3366 187.0 574.5906 62.0 586.599 218.0 602.5855 3049.0 603.587 685.0 603.9276 62.0 614.1006 62.0 614.5865 7673.0 615.5913 1680.0 615.758 62.0 616.6033 871.0 617.6091 187.0 632.5966 2738.0 633.0832 124.0 633.6031 560.0 776.6512 62.0 794.6522 933.0 795.6572 124.0 812.6353 62.0 813.5838 62.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A1 PEPMASS=836.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:3;O2 | HexCer 18:1;O2/26:2 # [M+H]+ @RT 19.1 min (LMPTD00000336) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A1 SCANS=73 109.1034 21.0 111.118 21.0 121.1001 57.0 123.1157 31.0 125.1335 10.0 127.0354 10.0 133.0979 21.0 135.115 31.0 137.1288 21.0 149.134 57.0 151.1505 10.0 165.1627 21.0 175.1278 10.0 179.171 21.0 198.2205 10.0 211.212 31.0 212.2071 10.0 229.2124 10.0 233.2076 10.0 233.4648 10.0 236.2359 10.0 245.2279 10.0 247.2428 136.0 250.2501 178.0 251.2612 26.0 251.941 10.0 252.0382 10.0 252.2681 791.0 252.5244 10.0 252.9948 10.0 253.2721 114.0 254.267 10.0 261.2507 10.0 261.3728 16.0 262.2517 1542.0 263.1078 10.0 263.2586 120.0 263.3934 52.0 263.5383 10.0 263.8531 10.0 264.0421 21.0 264.2685 10000.0 264.4235 26.0 264.5464 10.0 264.6161 21.0 264.7157 10.0 264.8651 10.0 264.9731 26.0 265.081 10.0 265.1309 10.0 265.273 921.0 265.46 10.0 265.6074 10.0 265.7709 10.0 265.9124 10.0 265.9789 10.0 266.0954 10.0 266.2845 157.0 277.2539 10.0 280.264 173.0 281.2695 10.0 282.0279 10.0 282.2793 1221.0 282.4772 10.0 283.2814 94.0 290.2781 52.0 291.2825 16.0 293.3011 10.0 305.2983 21.0 307.274 10.0 308.2892 10.0 310.297 10.0 332.2855 10.0 345.3519 10.0 357.3492 10.0 373.3551 10.0 375.3606 73.0 391.2961 10.0 391.3869 10.0 392.3855 47.0 404.3868 31.0 406.4059 10.0 409.3115 10.0 416.3917 21.0 417.4021 10.0 434.4023 57.0 436.4283 10.0 442.3134 21.0 444.3296 120.0 445.3195 10.0 537.4819 10.0 549.5033 21.0 563.4962 31.0 565.5159 21.0 609.5902 10.0 621.5956 21.0 626.0938 10.0 626.6273 324.0 627.6257 78.0 627.8695 10.0 636.5284 10.0 638.3575 10.0 638.6243 1552.0 638.9248 16.0 639.6257 250.0 640.6359 501.0 641.6397 42.0 641.946 10.0 654.4751 10.0 654.6112 10.0 655.2876 10.0 656.1655 10.0 656.2831 10.0 656.6345 1927.0 656.8639 10.0 657.0096 21.0 657.316 10.0 657.6367 459.0 658.0226 10.0 698.6599 10.0 762.1039 10.0 800.6494 10.0 818.6858 875.0 819.1102 10.0 819.6929 356.0 833.9169 10.0 835.6738 225.0 836.4972 10.0 836.6758 534.0 836.999 10.0 837.2116 16.0 837.6564 52.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A2 PEPMASS=852.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:3;O3 | HexCer 18:1;O2/26:2;O # [M+H]+ @RT 17.9 min (LMPTD00000351) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A2 SCANS=74 109.1027 119.0 121.1044 148.0 125.1278 45.0 133.1123 30.0 135.1161 148.0 137.1353 89.0 148.1202 30.0 149.1372 89.0 151.1506 59.0 152.1459 30.0 161.1291 45.0 163.1467 30.0 165.1656 30.0 207.2006 30.0 209.1931 45.0 211.2034 74.0 212.2072 30.0 215.1156 30.0 247.2423 297.0 248.2498 45.0 249.2436 30.0 250.2501 475.0 251.4392 30.0 252.2675 1455.0 252.6623 30.0 253.2755 59.0 254.051 30.0 254.2299 30.0 254.2807 59.0 262.2515 1885.0 263.0251 30.0 263.2587 208.0 263.3893 59.0 264.0438 30.0 264.2689 10000.0 264.5037 74.0 264.8486 30.0 265.2699 919.0 265.372 30.0 265.4717 59.0 265.796 45.0 266.2856 445.0 267.2738 30.0 268.222 30.0 277.2625 30.0 278.2913 30.0 280.262 252.0 281.261 30.0 282.2808 1529.0 282.3745 30.0 283.2893 119.0 283.6963 30.0 284.2502 30.0 287.2823 30.0 289.266 45.0 290.2865 89.0 296.267 45.0 298.2814 30.0 301.2759 30.0 312.2937 30.0 326.3142 45.0 331.3284 59.0 332.3229 45.0 345.3551 74.0 363.3636 30.0 373.3448 59.0 380.403 30.0 390.3705 74.0 392.3978 59.0 394.2994 45.0 404.4132 59.0 406.3752 30.0 408.3907 59.0 409.3013 30.0 418.3555 45.0 420.3881 89.0 422.389 45.0 432.3851 74.0 442.3174 30.0 444.3315 104.0 445.3305 30.0 448.4171 30.0 450.3899 59.0 472.4204 30.0 528.4667 30.0 530.5027 30.0 539.4711 30.0 548.5265 30.0 558.5131 30.0 565.5322 30.0 578.5111 59.0 579.535 30.0 580.5499 45.0 593.5415 30.0 608.6136 30.0 609.6084 45.0 614.6195 30.0 624.6141 45.0 625.6218 30.0 626.6197 356.0 641.2355 30.0 642.6167 1455.0 643.6216 297.0 652.4594 30.0 653.2155 30.0 654.1416 45.0 654.6202 5514.0 654.849 74.0 655.1728 45.0 655.6203 1247.0 656.6347 1010.0 657.6339 193.0 672.6321 1692.0 673.0723 30.0 673.6346 490.0 674.4837 30.0 674.6559 30.0 816.6666 45.0 834.6771 327.0 835.6897 208.0 851.6699 831.0 851.9884 59.0 852.6687 2108.0 853.6601 148.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A3 PEPMASS=854.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:2;O3 | HexCer 18:1;O2/26:1;O # [M+H]+ @RT 23.0 min (LMPTD00000293) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A3 SCANS=75 109.0992 101.0 110.1021 20.0 111.0786 20.0 121.1011 161.0 123.1196 80.0 125.1162 60.0 135.1184 121.0 136.1225 30.0 137.1303 60.0 149.1413 40.0 151.1456 70.0 163.1444 50.0 165.1625 20.0 171.0963 20.0 173.1109 20.0 175.144 20.0 179.1776 20.0 186.1555 20.0 200.1716 20.0 211.2037 91.0 236.2323 40.0 247.2384 282.0 248.2374 20.0 252.2675 1609.0 253.2741 161.0 254.283 40.0 259.2406 20.0 263.2813 20.0 263.3889 30.0 263.7782 50.0 264.075 30.0 264.1377 30.0 264.2684 10000.0 264.5013 50.0 264.6739 20.0 264.7818 30.0 265.2682 865.0 265.4076 20.0 265.7291 20.0 266.2798 171.0 267.2997 20.0 276.286 30.0 277.279 40.0 282.2801 1398.0 283.2759 91.0 284.2719 20.0 287.2992 20.0 289.2743 20.0 291.2363 40.0 299.5688 20.0 333.2997 20.0 347.3645 60.0 375.3616 40.0 392.3864 141.0 394.4001 40.0 406.3952 30.0 410.3967 322.0 416.3972 20.0 422.3967 161.0 423.3956 30.0 434.3864 60.0 444.3318 91.0 450.4044 40.0 452.4081 151.0 461.4944 20.0 502.48 20.0 616.6441 60.0 626.6255 80.0 628.6419 161.0 638.6285 40.0 640.6662 20.0 644.6368 1400.0 645.0773 20.0 645.6406 342.0 646.8927 20.0 655.407 30.0 655.825 30.0 656.6336 5466.0 656.9163 20.0 657.0101 20.0 657.6347 1217.0 657.8692 40.0 658.6511 754.0 659.0038 20.0 659.6526 161.0 660.4715 20.0 662.5973 20.0 674.6437 2140.0 674.9399 30.0 675.6438 422.0 680.6447 20.0 685.4449 50.0 769.5861 20.0 836.6972 382.0 837.7014 121.0 853.6857 20.0 854.7146 30.0 855.5799 30.0 855.7158 30.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A4 PEPMASS=700.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 34:1;O2 | HexCer 18:1;O2/16:0 # [M+H]+ @RT 7.0 min (LMPTD00000333) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A4 SCANS=76 121.103 71.0 135.1186 35.0 211.2199 35.0 221.0828 71.0 224.2375 106.0 236.2372 671.0 237.2484 53.0 247.2321 106.0 252.2692 813.0 253.2141 35.0 253.2756 35.0 254.2578 35.0 256.2631 212.0 263.3935 53.0 263.8974 35.0 264.1516 35.0 264.2691 10000.0 264.4834 35.0 264.5265 35.0 264.9317 35.0 265.2732 742.0 265.372 35.0 265.7877 35.0 266.2824 141.0 278.2843 565.0 279.3051 35.0 282.2817 777.0 283.0436 35.0 283.2792 71.0 284.2895 53.0 295.1177 71.0 296.2951 106.0 298.114 53.0 298.2726 35.0 444.3339 177.0 490.494 883.0 491.5006 53.0 501.8176 35.0 502.5001 2580.0 503.5035 265.0 504.519 565.0 505.5121 106.0 518.6774 35.0 519.6538 35.0 520.1541 53.0 520.5118 5505.0 520.8641 53.0 521.5136 830.0 521.9592 35.0 522.8221 35.0 682.5626 3463.0 682.8837 35.0 683.5701 742.0 683.6972 35.0 700.6497 53.0 701.5143 35.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A5 PEPMASS=744.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 36:1;O3 | HexCer 18:1;O2/18:0;O # [M+H]+ @RT 9.6 min (LMPTD00000280) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A5 SCANS=77 107.0861 42.0 107.9712 21.0 109.1003 42.0 111.1217 21.0 112.1135 21.0 121.102 148.0 125.1334 21.0 127.0354 21.0 135.1181 127.0 137.1304 21.0 149.1325 53.0 163.1494 21.0 165.1609 42.0 177.1335 21.0 211.2049 148.0 221.2344 21.0 236.2515 21.0 247.2415 550.0 247.4745 21.0 252.2675 1577.0 253.2761 106.0 263.4002 21.0 264.2686 10000.0 264.3878 32.0 264.5372 42.0 264.5927 21.0 264.7322 32.0 264.8152 32.0 264.8816 32.0 264.9958 53.0 265.268 826.0 266.2881 85.0 282.2792 1260.0 283.2808 148.0 290.2419 32.0 293.2886 21.0 294.2835 53.0 300.2894 815.0 301.1606 21.0 301.2948 74.0 303.2715 21.0 310.2891 42.0 324.301 53.0 326.2679 21.0 340.2911 42.0 342.2975 64.0 373.3015 32.0 426.3489 21.0 444.3319 159.0 451.8677 21.0 506.537 21.0 516.5064 42.0 517.5223 21.0 518.5309 64.0 519.5216 21.0 534.5258 1905.0 535.5281 423.0 544.7239 42.0 545.3047 21.0 545.543 21.0 545.6741 32.0 545.829 21.0 546.0317 21.0 546.1509 21.0 546.3596 21.0 546.5258 8671.0 546.7346 25.0 546.8358 32.0 546.9858 32.0 547.2066 42.0 547.337 21.0 547.5315 1048.0 547.6781 21.0 548.2394 21.0 548.5389 963.0 548.801 21.0 548.9803 21.0 549.5445 254.0 549.7576 21.0 550.2362 21.0 564.5375 5114.0 565.537 667.0 565.7341 21.0 566.171 21.0 603.5264 53.0 605.546 21.0 606.5759 21.0 686.4415 127.0 687.4371 21.0 726.5917 1101.0 727.592 339.0 744.6217 21.0 745.5329 21.0 766.6032 21.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A6 PEPMASS=826.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:1;O2 | HexCer 18:1;O2/25:0 # [M+H]+ @RT 26.5 min (LMPTD00000350) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A6 SCANS=78 101.0565 20.0 107.0828 13.0 108.7576 13.0 109.0984 26.0 111.1247 20.0 117.089 13.0 121.1056 40.0 123.1141 26.0 127.0355 13.0 149.0492 26.0 155.1242 13.0 163.1427 13.0 177.1549 13.0 187.0961 13.0 211.2054 53.0 239.2364 13.0 247.2442 53.0 250.2453 20.0 251.2646 13.0 252.1295 13.0 252.2681 728.0 253.2734 66.0 263.3879 40.0 263.6529 20.0 263.8352 13.0 264.0092 13.0 264.2686 10000.0 264.399 20.0 264.4529 13.0 264.4985 13.0 264.5768 26.0 264.7176 13.0 264.8471 26.0 264.9385 26.0 265.0464 26.0 265.2691 1126.0 265.6559 26.0 266.1321 13.0 266.2758 46.0 266.4104 13.0 267.3188 13.0 267.8112 20.0 278.283 40.0 281.3329 20.0 282.2793 1079.0 282.642 13.0 283.2819 146.0 292.3005 13.0 296.2952 13.0 303.2697 13.0 347.3489 13.0 382.4038 199.0 383.411 40.0 400.4184 13.0 406.4189 13.0 423.4241 13.0 444.329 79.0 445.333 20.0 522.4555 13.0 524.4749 26.0 538.4898 13.0 551.5313 13.0 552.5043 33.0 553.5082 13.0 571.4343 13.0 572.4784 13.0 580.4949 13.0 615.215 13.0 616.6385 596.0 617.6437 146.0 628.6379 1203.0 629.0527 40.0 629.6393 252.0 630.6502 583.0 631.6607 79.0 635.6212 20.0 645.4084 13.0 646.6475 2319.0 647.1602 13.0 647.6471 503.0 647.9409 13.0 648.6528 20.0 688.6613 13.0 808.6969 1269.0 808.9565 13.0 809.2849 13.0 809.7007 258.0 825.7215 13.0 826.7015 172.0 827.6804 53.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A7 PEPMASS=920.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 43:2;O3 | SHexCer 18:1;O2/25:1;O # [M+H]+ @RT 9.3 min (LMPTD00000316) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A7 SCANS=79 107.0771 60.0 109.1011 60.0 121.1014 200.0 123.1186 40.0 135.1182 40.0 136.1282 40.0 137.1275 40.0 147.0694 80.0 149.136 60.0 151.1339 40.0 207.0355 120.0 211.2082 80.0 212.2092 40.0 221.0816 160.0 247.2454 200.0 249.2421 40.0 250.2372 80.0 252.2701 1443.0 253.2793 200.0 256.2416 40.0 263.3877 40.0 264.2687 10000.0 264.5149 60.0 264.6062 40.0 265.1293 40.0 265.2735 1363.0 266.2893 241.0 268.2788 40.0 278.2768 60.0 282.0469 40.0 282.2795 1123.0 283.2821 200.0 310.2752 40.0 343.329 40.0 355.0838 40.0 378.377 241.0 380.3802 40.0 396.391 401.0 397.4058 40.0 406.3803 40.0 408.3837 160.0 409.391 40.0 420.3854 200.0 426.3269 40.0 438.392 301.0 439.4037 40.0 444.3353 160.0 522.4211 40.0 530.5099 80.0 602.6236 80.0 603.6217 60.0 612.6046 40.0 614.6246 140.0 615.6209 40.0 624.5903 40.0 630.6176 1323.0 631.6232 521.0 642.2507 60.0 642.6166 5152.0 643.0267 60.0 643.4925 40.0 643.6215 1868.0 644.6333 1063.0 644.9817 40.0 645.6416 261.0 659.562 40.0 660.6297 2045.0 661.6318 561.0 804.6603 40.0 822.6757 682.0 823.6734 221.0 824.6596 40.0 920.5791 80.0 921.7348 40.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A8 PEPMASS=906.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 42:2;O3 | SHexCer 18:1;O2/24:1;O # [M+H]+ @RT 8.0 min (LMPTD00000294) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A8 SCANS=80 107.0824 42.0 109.1021 115.0 111.1162 42.0 121.1013 127.0 123.1211 63.0 125.1357 21.0 127.0395 53.0 133.0976 21.0 135.1161 84.0 137.1346 95.0 145.0437 21.0 147.0661 21.0 147.1182 21.0 149.1361 32.0 151.1528 21.0 170.1961 21.0 179.1772 21.0 182.1533 21.0 189.1882 21.0 191.1864 21.0 193.2022 21.0 205.1898 21.0 207.2143 21.0 211.2054 63.0 219.1969 21.0 221.085 21.0 221.2107 32.0 223.2261 21.0 226.2088 21.0 235.2397 32.0 247.2438 380.0 248.2525 42.0 249.2502 21.0 251.4378 32.0 252.2669 1487.0 252.5014 42.0 253.272 127.0 254.2854 21.0 263.2802 21.0 263.4007 42.0 263.9788 42.0 264.2687 10000.0 264.3928 38.0 264.4819 63.0 264.5845 42.0 264.6785 32.0 264.7641 32.0 265.1045 21.0 265.2743 1350.0 265.4535 32.0 266.2828 274.0 266.4603 21.0 267.289 42.0 268.222 21.0 270.2446 21.0 279.2863 21.0 281.0626 21.0 282.0411 42.0 282.2802 1086.0 282.5528 32.0 283.2834 190.0 319.3363 21.0 324.2916 21.0 329.3234 21.0 337.3432 84.0 341.0201 21.0 341.3167 21.0 347.328 63.0 353.346 21.0 355.0648 21.0 359.3944 21.0 364.3608 190.0 365.3614 32.0 377.3318 21.0 378.3552 21.0 382.3648 316.0 383.3653 63.0 388.3722 21.0 391.2834 21.0 392.3495 42.0 394.3668 179.0 394.7019 21.0 406.3699 53.0 410.2898 21.0 424.3797 148.0 425.3874 53.0 426.3207 32.0 429.0839 74.0 434.3919 21.0 444.3367 84.0 445.3271 32.0 446.409 21.0 582.6121 21.0 583.573 21.0 588.6051 63.0 598.5898 42.0 600.6103 231.0 601.6126 42.0 610.5918 42.0 611.5825 21.0 616.6028 1861.0 617.0705 21.0 617.6088 570.0 617.8692 21.0 626.5171 63.0 627.5449 42.0 628.0562 32.0 628.2991 21.0 628.6004 6308.0 628.8577 42.0 629.021 21.0 629.1716 21.0 629.6059 2840.0 629.8539 21.0 630.0396 21.0 630.1548 21.0 630.2573 32.0 630.6166 1023.0 631.0773 21.0 631.6199 348.0 646.6089 2354.0 647.0438 32.0 647.6154 770.0 708.5659 21.0 790.6552 42.0 808.5149 21.0 808.6615 675.0 809.666 463.0 906.7038 21.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000A9 PEPMASS=824.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:2;O2 | HexCer 18:1;O2/25:1 # [M+H]+ @RT 21.6 min (LMPTD00000284) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000A9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000A9 SCANS=81 107.0863 14.0 109.1014 28.0 111.1146 14.0 121.1013 33.0 123.1211 6.0 125.1309 6.0 127.0341 6.0 135.1179 50.0 137.1328 6.0 139.145 6.0 145.0562 6.0 149.1319 11.0 151.1492 8.0 163.1427 6.0 165.169 6.0 197.1872 6.0 198.2346 6.0 210.2345 6.0 211.2017 31.0 211.8354 6.0 212.2142 6.0 233.1917 6.0 235.2295 6.0 236.2322 6.0 238.2501 17.0 239.2135 6.0 247.2395 100.0 249.2431 6.0 250.2529 206.0 251.2549 11.0 252.2678 757.0 252.5078 6.0 253.2704 50.0 254.2864 6.0 263.3978 31.0 263.6108 6.0 263.7083 6.0 263.8155 6.0 263.8859 6.0 264.0211 11.0 264.0882 11.0 264.2679 10000.0 264.5025 28.0 264.5908 11.0 264.6566 17.0 264.7136 11.0 264.7817 11.0 264.8442 17.0 264.9676 17.0 265.1305 6.0 265.2694 801.0 265.3917 6.0 265.4872 17.0 265.5751 11.0 265.6957 6.0 265.7706 6.0 265.8621 6.0 265.9231 8.0 266.0368 11.0 266.1783 6.0 266.2795 61.0 266.7846 6.0 267.2837 6.0 267.3782 6.0 268.2646 22.0 268.3234 11.0 271.2631 6.0 277.279 6.0 278.2795 11.0 282.2781 1106.0 282.717 11.0 282.983 6.0 283.2869 67.0 283.4896 6.0 283.5927 6.0 284.2976 6.0 287.2213 6.0 289.2481 11.0 292.2581 6.0 299.2685 6.0 308.276 6.0 310.3038 6.0 349.2837 17.0 361.2695 6.0 363.3661 100.0 375.3881 6.0 379.1396 6.0 380.389 113.0 381.392 11.0 391.3057 8.0 392.3853 33.0 396.297 6.0 404.3882 22.0 406.3745 6.0 409.2903 6.0 418.3819 6.0 422.3996 33.0 423.4105 6.0 426.3084 6.0 432.4188 11.0 444.3301 95.0 445.3476 11.0 505.8018 6.0 523.4559 8.0 551.5011 64.0 552.5038 17.0 564.5085 6.0 565.3695 6.0 565.512 14.0 579.5446 11.0 579.9221 6.0 601.472 6.0 609.6001 6.0 613.5817 6.0 614.0494 6.0 614.6263 384.0 614.7702 6.0 615.1877 6.0 615.6238 61.0 616.6185 6.0 617.8987 6.0 624.5535 11.0 625.5314 8.0 626.2972 8.0 626.6232 1392.0 626.8898 6.0 627.0092 14.0 627.6245 161.0 627.9198 6.0 628.1457 11.0 628.2395 6.0 628.6405 517.0 628.792 6.0 628.879 6.0 629.1605 6.0 629.6407 100.0 631.6199 6.0 642.5269 6.0 643.4972 6.0 643.7043 6.0 643.9503 8.0 644.2092 17.0 644.4235 17.0 644.6323 2230.0 644.9735 11.0 645.1438 6.0 645.2586 6.0 645.3687 8.0 645.6354 610.0 645.7914 8.0 645.9197 6.0 646.0104 6.0 646.109 6.0 646.5163 6.0 646.646 8.0 647.2819 6.0 647.5259 6.0 650.583 8.0 683.5856 11.0 764.3552 6.0 788.6682 6.0 789.694 6.0 804.0217 6.0 806.4042 6.0 806.6868 1196.0 806.9114 6.0 807.0418 17.0 807.2737 8.0 807.5057 11.0 807.689 256.0 807.871 6.0 823.6609 6.0 824.6573 111.0 825.5413 6.0 825.6671 22.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AA PEPMASS=878.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 41:1;O2 | SHexCer 18:1;O2/23:0 # [M+H]+ @RT 10.1 min (LMPTD00000321) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AA USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AA SCANS=82 175.1232 55.0 215.1369 55.0 217.1029 274.0 247.244 55.0 250.258 55.0 252.2677 875.0 252.3851 55.0 253.274 55.0 263.396 109.0 264.1328 131.0 264.2689 10000.0 264.4652 55.0 264.5647 55.0 265.2718 1204.0 282.2792 1340.0 283.2821 55.0 354.3678 219.0 395.3811 82.0 444.3289 137.0 588.6036 438.0 599.5049 55.0 600.608 2352.0 601.613 328.0 602.621 438.0 603.6198 219.0 618.6194 3173.0 619.6228 848.0 685.4336 109.0 780.6709 1778.0 781.6731 739.0 861.6274 55.0 878.7147 82.0 879.7222 55.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AB PEPMASS=796.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:2;O2 | HexCer 18:1;O2/23:1 # [M+H]+ @RT 16.4 min (LMPTD00000313) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AB USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AB SCANS=83 117.0998 88.0 121.1054 57.0 135.1185 57.0 202.59 57.0 236.2377 496.0 238.252 350.0 239.269 57.0 247.2419 117.0 250.2539 2277.0 251.245 57.0 252.2656 817.0 253.2437 117.0 254.246 57.0 263.4024 88.0 264.2684 10000.0 265.2737 876.0 266.0787 57.0 268.2626 292.0 282.2805 1109.0 335.3149 57.0 352.3367 117.0 364.356 57.0 376.3537 57.0 444.3319 146.0 510.4486 57.0 523.4819 57.0 543.4501 57.0 551.4935 57.0 571.4641 57.0 586.5913 642.0 587.59 88.0 598.5909 2102.0 599.5973 292.0 600.6037 642.0 601.6187 117.0 616.6047 3211.0 616.7459 57.0 617.6058 759.0 617.74 57.0 655.565 613.0 656.5778 234.0 739.5715 175.0 755.3485 117.0 778.6601 1518.0 779.6527 292.0 796.5546 57.0 796.6842 57.0 797.6516 263.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AC PEPMASS=808.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=SHexCer 36:1;O2 | SHexCer 18:1;O2/18:0 # [M+H]+ @RT 4.1 min (LMPTD00000287) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AC USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AC SCANS=84 109.1021 57.0 121.1051 28.0 151.1532 28.0 195.1504 28.0 211.228 28.0 247.2456 175.0 252.2677 714.0 253.2722 57.0 254.8635 28.0 263.4128 57.0 263.7938 28.0 264.0176 28.0 264.0839 44.0 264.2687 10000.0 264.4903 28.0 264.5567 28.0 264.7061 44.0 264.7974 44.0 264.9801 57.0 265.2724 1515.0 265.3664 28.0 266.2905 44.0 266.4354 28.0 267.282 28.0 276.0644 28.0 278.2862 57.0 282.2799 1005.0 283.2846 117.0 284.295 204.0 285.3125 28.0 296.3108 28.0 325.3214 28.0 338.3465 28.0 444.338 117.0 518.5305 524.0 518.7539 28.0 519.5346 117.0 530.5282 1632.0 531.5324 379.0 531.6382 28.0 532.5478 495.0 533.5462 204.0 548.5386 2267.0 549.5396 597.0 566.5424 28.0 633.5137 28.0 692.5708 28.0 710.59 1847.0 710.9432 28.0 711.5938 801.0 808.5278 57.0 809.6597 44.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AD PEPMASS=816.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 41:0;O3 | HexCer 18:0;O2/23:0;O # [M+H]+ @RT 23.7 min (LMPTD00000338) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AD USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AD SCANS=85 107.0915 8.0 109.1029 28.0 111.1172 24.0 123.1164 14.0 124.1194 4.0 125.1332 16.0 127.1617 4.0 137.1331 12.0 139.1469 4.0 155.1684 4.0 156.1295 4.0 165.1649 4.0 167.1812 6.0 184.0702 12.0 185.0845 4.0 193.1981 8.0 211.115 4.0 223.2185 4.0 233.2142 4.0 240.2701 18.0 249.2597 16.0 252.2683 8.0 253.2695 6.0 254.28 40.0 264.2668 32.0 265.2707 16.0 266.2845 524.0 267.2862 40.0 268.2908 4.0 269.3998 4.0 282.287 4.0 283.348 8.0 283.893 6.0 284.047 4.0 284.294 893.0 284.5105 10.0 284.7783 4.0 285.0158 4.0 285.2956 61.0 285.4589 4.0 285.6486 4.0 286.2611 8.0 294.2838 6.0 295.3087 4.0 296.2967 6.0 302.3061 135.0 303.3029 16.0 310.2754 8.0 312.2917 8.0 317.3207 4.0 335.3382 16.0 352.3598 121.0 353.3483 12.0 364.3634 4.0 369.1706 4.0 370.3673 603.0 370.5638 6.0 370.6817 4.0 370.8585 4.0 371.371 77.0 396.3862 4.0 411.3891 8.0 412.3747 14.0 413.3855 4.0 437.1289 4.0 472.3391 4.0 477.9328 4.0 493.9587 4.0 520.4175 4.0 526.1127 4.0 533.287 4.0 545.4486 4.0 580.2746 4.0 580.8278 4.0 590.6316 6.0 592.61 4.0 600.6049 12.0 606.6109 54.0 615.6519 4.0 616.5915 4.0 617.3493 4.0 617.6043 6.0 617.7354 4.0 618.1228 6.0 618.6161 1128.0 618.8785 8.0 619.1162 10.0 619.6216 119.0 620.4844 6.0 620.6187 4.0 620.8148 6.0 621.2598 4.0 622.163 4.0 624.1626 4.0 633.5532 4.0 634.0413 4.0 634.4054 4.0 634.5198 28.0 634.6581 8.0 634.8638 6.0 635.2366 8.0 635.3738 8.0 635.4981 12.0 635.5936 14.0 635.8996 12.0 636.1108 22.0 636.2442 24.0 636.3601 16.0 636.6268 10000.0 637.0155 24.0 637.2333 20.0 637.3622 8.0 637.4717 16.0 637.6313 1812.0 637.9722 28.0 638.2061 12.0 638.3222 4.0 638.4392 12.0 638.6298 8.0 638.8885 4.0 639.1075 6.0 639.2445 12.0 639.6333 12.0 639.8871 4.0 640.0084 8.0 640.313 6.0 641.4108 4.0 641.9924 4.0 642.6777 8.0 643.5187 6.0 643.7258 4.0 646.8621 4.0 648.1084 6.0 650.4224 4.0 652.1931 4.0 652.5189 8.0 653.4445 4.0 653.575 6.0 654.149 4.0 654.2534 6.0 654.4569 6.0 654.639 1673.0 654.8695 4.0 655.0235 6.0 655.3369 4.0 655.6396 300.0 656.0293 6.0 656.6044 6.0 656.709 10.0 657.1461 4.0 657.4806 4.0 660.4142 4.0 660.5978 4.0 662.0541 4.0 665.6032 4.0 678.637 4.0 737.7046 4.0 798.6784 36.0 799.6827 16.0 816.6728 14.0 817.6654 4.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AE PEPMASS=826.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:2;O3 | HexCer 18:2;O2/24:0;O # [M+H]+ @RT 17.5 min (LMPTD00000314) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AE USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AE SCANS=86 101.0771 59.0 113.0667 59.0 121.1022 118.0 123.1137 88.0 135.1193 118.0 149.1341 88.0 163.1494 59.0 167.0735 88.0 185.1197 59.0 233.2224 59.0 245.2316 236.0 247.2362 88.0 250.2531 1711.0 251.257 59.0 252.2692 295.0 253.278 59.0 262.253 10000.0 262.412 59.0 262.5675 59.0 263.2575 590.0 264.0245 59.0 264.2669 2389.0 264.4905 59.0 264.6731 59.0 265.2718 413.0 266.2858 59.0 279.3037 59.0 280.2621 914.0 282.2795 354.0 285.2351 59.0 288.2329 59.0 332.3302 59.0 347.3397 59.0 359.2688 59.0 366.3711 236.0 382.3731 59.0 384.3871 413.0 385.3972 147.0 394.3733 59.0 408.3699 59.0 424.3757 118.0 426.3902 88.0 442.3111 88.0 552.5078 59.0 553.5327 59.0 600.5919 118.0 612.5917 59.0 616.6023 1386.0 617.6014 236.0 626.4839 59.0 628.0215 118.0 628.5989 5522.0 628.9099 118.0 629.5986 1357.0 630.6173 826.0 631.6168 206.0 645.5386 59.0 646.6074 1888.0 647.6176 472.0 685.5993 88.0 808.6616 324.0 809.6656 177.0 825.644 177.0 826.4701 59.0 826.6599 531.0 827.6879 147.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AF PEPMASS=856.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:1;O3 | HexCer 18:1;O2/26:0;O # [M+H]+ | HexCer 44:1;O3 | HexCer 20:1;O2/24:0;O # [M+H]+ @RT 28.4 min (LMPTD00000347) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AF USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AF SCANS=87 101.0259 13.0 107.082 38.0 109.1039 44.0 110.1057 25.0 111.0792 13.0 115.0524 13.0 121.1024 164.0 123.1183 56.0 125.1314 13.0 127.0358 38.0 127.1533 13.0 135.1179 113.0 137.1341 25.0 145.0505 19.0 151.1471 13.0 156.1556 13.0 163.143 19.0 165.1641 25.0 177.1756 13.0 192.1901 13.0 193.1957 13.0 195.1935 13.0 197.2016 13.0 200.5977 13.0 211.2015 107.0 233.2382 13.0 236.2162 13.0 239.2447 19.0 247.2457 177.0 250.2471 13.0 251.4176 13.0 252.2685 1677.0 252.658 13.0 252.8642 13.0 253.272 139.0 262.2552 13.0 263.2393 13.0 263.289 13.0 263.4049 38.0 263.766 13.0 263.989 25.0 264.269 10000.0 264.4688 25.0 264.6097 13.0 264.7106 25.0 264.8096 13.0 264.9556 13.0 265.0901 13.0 265.2727 960.0 265.4042 13.0 265.5173 25.0 265.8061 25.0 265.978 13.0 266.285 139.0 266.6274 13.0 266.6857 13.0 267.3003 25.0 267.4194 13.0 275.2732 51.0 276.2632 25.0 278.2844 69.0 280.3044 442.0 280.6869 13.0 281.3061 38.0 281.979 13.0 282.279 1030.0 282.6391 13.0 282.905 13.0 283.2867 63.0 290.2424 13.0 291.3386 13.0 292.299 1966.0 293.1826 13.0 293.306 113.0 294.2996 25.0 296.3095 13.0 305.2459 19.0 310.3146 240.0 311.3138 19.0 320.3313 13.0 349.2728 19.0 366.3825 38.0 377.3764 32.0 384.3812 82.0 391.2837 13.0 394.4059 271.0 395.412 51.0 412.2455 13.0 412.4153 758.0 413.4209 76.0 418.3962 13.0 419.3648 25.0 423.4143 13.0 424.4185 19.0 424.4963 13.0 425.4071 19.0 426.3228 13.0 436.4254 25.0 437.4065 13.0 444.3366 126.0 452.4071 25.0 453.4495 19.0 454.4298 32.0 472.3947 13.0 521.6869 13.0 552.4482 13.0 565.5477 13.0 600.6495 13.0 628.6403 44.0 630.6552 139.0 631.6539 13.0 640.6363 38.0 642.574 13.0 645.1632 13.0 646.6493 1694.0 646.9786 25.0 647.1993 19.0 647.3031 13.0 647.6475 290.0 647.8614 13.0 648.0692 19.0 648.6927 13.0 656.4821 13.0 657.169 13.0 657.5065 19.0 658.2917 19.0 658.6473 5566.0 658.9769 13.0 659.2738 32.0 659.6494 1424.0 659.9748 13.0 660.0862 13.0 660.1648 19.0 660.4445 25.0 660.6616 952.0 660.8361 13.0 661.2577 13.0 661.4239 25.0 661.6675 265.0 662.0013 19.0 662.6653 13.0 675.4318 13.0 676.6589 2357.0 676.9442 19.0 677.0958 13.0 677.4553 25.0 677.6632 499.0 678.2545 25.0 678.7108 13.0 717.6936 13.0 719.6905 13.0 820.7059 25.0 838.7091 316.0 839.7132 82.0 856.677 32.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AG PEPMASS=918.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=Hex2Cer 38:1;O2 | Hex2Cer 18:1;O2/20:0 # [M+H]+ | Hex2Cer 38:1;O2 | Hex2Cer 20:1;O2/18:0 # [M+H]+ @RT 12.4 min (LMPTD00000343) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AG USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AG SCANS=88 109.1038 41.0 121.1066 81.0 127.0391 24.0 137.1306 16.0 145.0534 56.0 149.1365 49.0 151.1489 33.0 165.1626 16.0 193.1955 16.0 211.2056 56.0 219.2199 16.0 224.244 33.0 236.2384 284.0 247.2468 65.0 252.2665 888.0 252.5639 16.0 253.2752 73.0 254.2471 41.0 255.0673 16.0 263.3928 33.0 263.9348 16.0 264.0509 16.0 264.269 10000.0 264.5112 65.0 264.688 16.0 264.7942 16.0 264.8723 16.0 264.9687 16.0 265.0841 24.0 265.2727 1383.0 265.4455 16.0 265.5702 16.0 266.2801 33.0 268.8979 16.0 269.9866 16.0 275.2734 24.0 280.3004 309.0 281.3127 33.0 282.2794 1573.0 283.2828 227.0 284.2919 65.0 291.4639 16.0 292.2991 2825.0 292.545 16.0 293.3034 252.0 293.6193 16.0 294.3241 16.0 296.2917 16.0 298.1652 16.0 310.3103 276.0 311.3118 49.0 312.3286 309.0 313.3215 24.0 336.3258 16.0 343.1308 24.0 354.3346 16.0 444.3262 24.0 546.5571 520.0 547.567 211.0 548.5813 24.0 558.561 1557.0 558.8939 16.0 559.5608 276.0 559.7265 16.0 559.992 16.0 560.5791 423.0 561.5823 73.0 574.6468 16.0 575.6379 16.0 576.5717 5330.0 576.9171 49.0 577.5723 1268.0 577.8923 16.0 619.5437 16.0 738.6264 130.0 739.627 65.0 900.6759 455.0 901.6708 179.0 918.5301 24.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AH PEPMASS=808.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:3;O2 | HexCer 18:1;O2/24:2 # [M+H]+ | HexCer 42:3;O2 | HexCer 18:2;O2/24:1 # [M+H]+ @RT 14.3 min (LMPTD00000326) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AH USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AH SCANS=89 105.0649 18.0 107.0826 18.0 109.0995 64.0 111.1144 14.0 117.0846 9.0 121.1005 55.0 122.2231 9.0 123.1159 32.0 127.0381 9.0 133.0989 14.0 135.1158 46.0 136.117 9.0 147.1118 18.0 149.0846 9.0 149.1336 46.0 151.1458 23.0 155.7036 9.0 159.1256 14.0 161.1321 14.0 163.1525 37.0 165.1587 18.0 167.2021 9.0 168.1799 9.0 173.1116 9.0 177.6451 9.0 191.1808 9.0 197.3459 9.0 205.2011 14.0 207.1915 9.0 209.1909 14.0 210.9464 9.0 211.2015 9.0 215.1688 9.0 217.1941 14.0 219.2109 14.0 221.0988 9.0 229.1593 9.0 233.2086 9.0 236.2335 9.0 240.2372 9.0 245.2295 91.0 247.2473 37.0 248.2422 9.0 249.2526 9.0 250.2547 1038.0 250.3977 9.0 250.9389 9.0 251.2536 91.0 251.412 14.0 252.2682 352.0 253.2681 23.0 254.2635 9.0 255.257 9.0 261.389 46.0 261.4812 14.0 261.5472 9.0 261.7783 9.0 261.9087 18.0 262.0343 18.0 262.2527 10000.0 262.4492 37.0 262.5366 27.0 262.7285 9.0 262.8112 27.0 262.8835 18.0 263.0097 9.0 263.1586 18.0 263.2563 678.0 263.3948 46.0 263.4946 9.0 263.5726 9.0 263.7052 14.0 263.7781 9.0 263.9306 9.0 264.0056 18.0 264.1058 18.0 264.2689 5776.0 264.5166 46.0 264.6882 32.0 264.7916 9.0 264.9162 23.0 265.0241 9.0 265.1321 9.0 265.2723 503.0 265.4047 9.0 265.5061 9.0 265.847 18.0 266.2827 50.0 266.6046 9.0 266.8962 9.0 267.3031 9.0 267.9475 9.0 269.2435 9.0 270.1903 9.0 277.2382 9.0 279.3234 9.0 280.2646 1323.0 280.4244 9.0 280.5269 9.0 280.7491 9.0 281.0912 9.0 281.2702 59.0 281.3564 9.0 282.28 659.0 282.9933 9.0 283.2787 27.0 283.414 9.0 297.2615 9.0 306.2836 14.0 310.3058 14.0 329.3216 14.0 331.342 23.0 332.3245 9.0 345.3402 14.0 347.3288 55.0 349.3449 110.0 350.3453 14.0 354.3003 9.0 359.331 18.0 361.2853 9.0 364.3639 27.0 366.3732 137.0 367.3696 14.0 376.3586 18.0 378.3711 37.0 379.3906 9.0 385.278 37.0 388.3502 9.0 389.3549 9.0 390.3677 18.0 402.3703 9.0 406.365 18.0 408.3925 32.0 409.2932 9.0 417.3733 9.0 418.4162 9.0 424.3019 14.0 426.316 9.0 429.3401 9.0 442.3161 113.0 443.3157 9.0 444.3364 64.0 453.4336 9.0 457.364 9.0 473.3217 9.0 483.2296 9.0 495.2477 14.0 529.5544 9.0 530.5411 9.0 565.5074 9.0 580.5842 14.0 581.6234 14.0 593.566 32.0 594.5773 9.0 597.467 9.0 597.7164 9.0 598.5949 759.0 598.7334 9.0 599.6014 137.0 608.4664 18.0 608.5998 27.0 609.5618 9.0 609.7633 9.0 610.2674 9.0 610.5944 1923.0 610.9355 9.0 611.0844 9.0 611.2887 23.0 611.5974 403.0 611.9069 9.0 612.1016 9.0 612.4371 9.0 612.6107 573.0 612.8665 9.0 612.9591 14.0 613.3567 9.0 613.6175 137.0 614.7245 9.0 615.142 9.0 626.5117 9.0 627.3241 9.0 627.503 14.0 628.0271 9.0 628.6047 3493.0 628.8182 9.0 628.9457 27.0 629.099 18.0 629.1975 9.0 629.3319 9.0 629.4386 9.0 629.6061 726.0 629.8056 9.0 632.0867 9.0 772.6525 18.0 773.6171 9.0 789.3483 9.0 789.93 9.0 790.6606 1748.0 790.9976 9.0 791.4138 9.0 791.6674 421.0 792.0167 9.0 792.1029 9.0 792.6055 9.0 807.643 14.0 808.5857 14.0 809.6132 9.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AI PEPMASS=730.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 36:0;O2 | HexCer 18:0;O2/18:0 # [M+H]+ @RT 11.7 min (LMPTD00000312) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AI USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AI SCANS=90 109.1012 10.0 111.119 10.0 151.1491 10.0 184.0754 41.0 200.2577 7.0 249.2584 10.0 254.2824 21.0 264.2694 35.0 265.2766 28.0 265.4288 7.0 266.2823 290.0 267.2833 28.0 283.3646 7.0 284.122 7.0 284.2946 1469.0 284.524 7.0 284.608 7.0 285.3015 55.0 302.3053 609.0 302.5419 10.0 302.6839 7.0 303.3134 31.0 326.3083 7.0 344.3321 7.0 454.069 7.0 530.7741 7.0 532.5462 297.0 532.7809 10.0 533.5503 41.0 548.0923 7.0 548.7303 21.0 549.4189 7.0 549.5624 14.0 549.7029 14.0 549.9292 7.0 550.0828 7.0 550.1606 7.0 550.3487 21.0 550.556 10000.0 550.7522 17.0 550.8789 35.0 551.0116 14.0 551.1962 14.0 551.3819 17.0 551.5571 1323.0 551.7961 7.0 551.9283 7.0 552.059 14.0 552.1488 7.0 552.3071 14.0 552.5086 7.0 552.6333 7.0 553.1083 7.0 553.424 14.0 555.7271 7.0 566.6892 24.0 567.6248 7.0 567.9165 7.0 568.0381 7.0 568.2205 7.0 568.5682 2763.0 568.8093 7.0 568.9991 14.0 569.2304 7.0 569.3834 7.0 569.5708 380.0 569.7904 7.0 570.1315 10.0 570.3508 7.0 671.4606 7.0 712.6046 59.0 713.6082 10.0 730.3929 7.0 730.5584 10.0 730.7101 7.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AJ PEPMASS=772.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 38:1;O3 | HexCer 16:1;O2/22:0;O # [M+H]+ @RT 13.3 min (LMPTD00000298) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AJ SCANS=91 111.0732 67.0 121.0991 233.0 135.1198 133.0 138.1357 67.0 149.1274 67.0 163.1489 67.0 183.1704 100.0 184.0755 67.0 207.0388 67.0 208.2015 200.0 208.6464 67.0 210.2146 100.0 219.212 266.0 221.083 266.0 222.2268 166.0 224.2383 1332.0 225.2377 133.0 236.2375 10000.0 236.4824 67.0 236.6158 67.0 237.241 699.0 238.2541 100.0 254.248 965.0 255.2452 200.0 261.2147 67.0 264.2662 67.0 281.0518 133.0 295.1072 166.0 308.2746 67.0 338.3349 133.0 356.3529 999.0 357.3565 200.0 380.3506 100.0 398.2167 100.0 398.3593 67.0 416.3009 133.0 529.5119 67.0 544.5325 133.0 562.5548 1531.0 563.5584 399.0 564.2019 67.0 573.6336 67.0 574.5535 9248.0 575.1123 166.0 575.5588 1598.0 575.8344 67.0 576.5719 1730.0 577.5642 200.0 592.4185 67.0 592.5646 3296.0 593.5683 866.0 630.5575 67.0 631.5517 266.0 687.4183 67.0 754.6169 1332.0 755.6301 233.0 772.5082 67.0 772.6499 300.0 773.6761 67.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AK PEPMASS=852.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:3;O3 | HexCer 18:1;O2/26:2;O # [M+H]+ | HexCer 44:3;O3 | HexCer 18:2;O2/26:1;O # [M+H]+ @RT 17.9 min (LMPTD00000330) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AK USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AK SCANS=92 107.0825 101.0 109.1034 327.0 111.1173 151.0 113.1313 50.0 115.0386 50.0 121.0995 75.0 122.1043 50.0 123.1174 176.0 127.0468 50.0 127.1067 50.0 133.0989 101.0 135.1172 151.0 137.1243 75.0 147.1174 101.0 149.1337 101.0 151.1466 75.0 153.1667 50.0 161.1222 50.0 162.147 50.0 163.1405 101.0 166.1275 50.0 169.1794 50.0 175.1408 50.0 187.1588 50.0 189.1622 101.0 194.1893 50.0 210.1896 50.0 212.184 50.0 241.15 50.0 245.2296 151.0 247.2433 250.0 249.252 50.0 250.2547 1407.0 251.252 200.0 252.2694 1256.0 253.2794 101.0 262.2535 10000.0 262.478 101.0 262.5938 50.0 263.0735 50.0 263.255 803.0 264.0425 75.0 264.2676 8704.0 264.673 50.0 264.8418 50.0 265.2694 853.0 265.778 101.0 266.2849 352.0 270.8843 50.0 273.2546 101.0 278.3069 50.0 279.3207 50.0 280.263 1080.0 280.3619 50.0 281.2681 101.0 282.2787 980.0 283.2788 50.0 290.2822 653.0 291.2829 151.0 298.2886 50.0 306.2627 50.0 308.2121 50.0 308.2952 101.0 312.2919 50.0 326.2939 50.0 352.3114 50.0 365.387 50.0 373.3323 50.0 374.3648 75.0 375.3583 50.0 390.3716 50.0 392.3865 151.0 394.4025 50.0 406.3623 101.0 408.3702 50.0 410.3965 276.0 411.3966 50.0 420.3838 101.0 422.402 75.0 423.4102 75.0 424.3598 50.0 432.3849 50.0 450.402 151.0 452.4073 126.0 460.4231 50.0 468.5661 50.0 472.4235 50.0 476.4733 50.0 486.3013 50.0 516.4915 75.0 551.3581 50.0 551.4922 50.0 553.5234 50.0 579.5257 75.0 580.5456 50.0 590.5329 75.0 593.5868 50.0 609.6217 50.0 614.6022 75.0 617.6161 50.0 624.6036 101.0 626.6206 250.0 627.6383 101.0 628.5981 101.0 640.4298 50.0 642.618 2060.0 642.7947 101.0 643.6245 401.0 652.6629 50.0 654.0843 50.0 654.6177 8281.0 654.9197 50.0 655.0894 50.0 655.3375 50.0 655.6197 2663.0 656.4874 50.0 656.6353 1307.0 656.8273 50.0 657.6366 503.0 669.532 50.0 672.6284 2663.0 673.1673 50.0 673.6322 678.0 834.6848 653.0 835.6939 101.0 850.2399 50.0 851.666 1859.0 852.6742 4161.0 853.0091 50.0 853.1581 50.0 853.6707 302.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AL PEPMASS=852.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 44:3;O3 | HexCer 18:2;O2/26:1;O # [M+H]+ @RT 17.9 min (LMPTD00000348) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AL USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AL SCANS=93 101.0744 56.0 105.0804 56.0 109.1063 141.0 111.1173 112.0 121.1025 282.0 123.1204 112.0 127.0441 56.0 135.1199 225.0 147.119 56.0 149.1382 169.0 175.1501 56.0 190.1124 56.0 191.1791 56.0 203.193 56.0 209.1959 85.0 233.2229 85.0 245.2353 141.0 246.2315 56.0 247.2425 112.0 250.2572 2147.0 251.2478 225.0 252.2688 537.0 261.9697 56.0 262.2548 10000.0 262.7796 56.0 263.2575 791.0 263.4416 56.0 264.2707 2740.0 264.6769 56.0 265.2771 282.0 280.2663 1158.0 281.2687 85.0 282.2797 282.0 283.2852 112.0 290.2859 1243.0 291.2878 112.0 292.3047 56.0 293.2912 56.0 296.2519 85.0 308.3016 141.0 329.3093 56.0 347.363 112.0 359.3795 56.0 365.362 85.0 390.3903 56.0 392.3888 254.0 393.4 85.0 394.3779 56.0 395.4062 56.0 406.4077 56.0 410.4 424.0 422.4089 112.0 442.3277 112.0 444.3204 56.0 452.4226 56.0 551.5003 112.0 579.5337 141.0 614.6193 56.0 626.6194 282.0 628.6111 56.0 636.6106 85.0 642.3724 56.0 642.6195 2119.0 643.1226 56.0 643.6201 678.0 654.6178 7079.0 654.9842 56.0 655.6172 1243.0 655.9168 56.0 656.1128 85.0 656.6375 1073.0 657.6427 339.0 672.6288 2316.0 673.1055 56.0 673.6362 339.0 784.5608 56.0 790.5455 56.0 823.2236 56.0 834.6778 565.0 835.6924 169.0 851.6631 1469.0 852.6629 2090.0 852.8346 56.0 853.7039 282.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AM PEPMASS=782.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 40:2;O2 | HexCer 18:1;O2/22:1 # [M+H]+ @RT 14.0 min (LMPTD00000354) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AM USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AM SCANS=94 109.1015 74.0 135.1091 37.0 149.1276 37.0 164.0078 37.0 211.1973 37.0 224.2297 56.0 236.2378 501.0 237.2418 56.0 247.2465 111.0 250.2455 74.0 252.2683 686.0 254.2517 74.0 263.4097 56.0 264.2685 10000.0 264.4665 37.0 264.7237 37.0 264.8981 56.0 265.2698 556.0 265.4915 37.0 265.6127 37.0 265.6958 37.0 265.8788 37.0 266.0119 56.0 266.2866 111.0 266.4531 56.0 282.2783 1076.0 283.2897 130.0 338.3369 185.0 366.3646 37.0 412.264 37.0 444.3291 130.0 459.2482 111.0 502.2856 130.0 523.4865 37.0 537.4814 37.0 562.0507 37.0 572.5824 556.0 573.5823 130.0 584.5774 1039.0 584.8472 37.0 585.5829 167.0 586.5924 445.0 587.5796 37.0 587.7998 37.0 588.0224 37.0 602.5884 3672.0 603.1876 37.0 603.4257 56.0 603.5956 408.0 641.5576 56.0 707.4987 56.0 746.689 37.0 764.6465 1372.0 765.64 185.0 782.5481 111.0 782.6623 37.0 782.7765 37.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AN PEPMASS=798.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 40:2;O3 | HexCer 18:1;O2/22:1;O # [M+H]+ @RT 13.1 min (LMPTD00000341) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AN USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AN SCANS=95 107.0849 63.0 109.0982 125.0 111.1165 94.0 123.1101 63.0 135.1146 94.0 139.1695 63.0 145.0996 125.0 175.1309 63.0 191.1874 63.0 198.2135 63.0 211.2126 63.0 236.2406 313.0 247.236 157.0 250.2551 63.0 252.2685 1817.0 253.2675 125.0 254.2504 125.0 263.4144 125.0 264.2686 10000.0 264.5002 188.0 264.8281 94.0 264.99 94.0 265.0814 63.0 265.27 627.0 265.4636 63.0 265.7297 63.0 266.2801 250.0 282.2802 1128.0 283.2893 94.0 311.9514 94.0 319.3022 63.0 336.3307 188.0 354.3351 501.0 366.3264 63.0 378.3463 94.0 396.3488 125.0 525.4155 63.0 572.5723 157.0 588.5734 2193.0 589.5795 250.0 600.5726 6717.0 601.5756 1002.0 601.8865 63.0 602.5877 1128.0 603.5914 188.0 604.9445 63.0 618.5836 2381.0 619.5906 752.0 657.5732 94.0 780.6419 752.0 781.646 219.0 798.5269 63.0 798.6667 219.0 799.5392 94.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AO PEPMASS=852.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 45:2;O2 | HexCer 18:1;O2/27:1 # [M+H]+ @RT 27.1 min (LMPTD00000337) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AO USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AO SCANS=96 107.0839 31.0 109.1023 47.0 110.1022 16.0 111.1109 16.0 121.1028 94.0 131.0806 16.0 135.1176 62.0 149.1307 39.0 157.1192 16.0 166.1603 16.0 178.1067 16.0 182.1671 16.0 211.13 16.0 211.2022 39.0 211.5527 16.0 212.2137 23.0 226.2396 16.0 235.2366 16.0 247.2383 125.0 252.2675 827.0 253.2717 78.0 254.2692 16.0 263.2223 16.0 263.3912 23.0 263.7192 23.0 263.7938 31.0 264.1428 23.0 264.2686 10000.0 264.4618 31.0 264.5586 62.0 264.6978 23.0 264.7863 16.0 264.859 16.0 264.9896 16.0 265.1296 16.0 265.1836 16.0 265.2737 968.0 265.4354 16.0 266.0358 16.0 266.2795 117.0 267.3189 16.0 269.2409 16.0 278.283 695.0 279.2853 70.0 280.2951 47.0 281.3279 39.0 282.2797 1330.0 283.2879 125.0 292.298 422.0 293.3046 31.0 294.0127 16.0 294.2227 16.0 296.3004 47.0 310.3133 62.0 324.297 16.0 391.3889 125.0 392.4014 31.0 408.426 94.0 420.4231 31.0 426.3227 16.0 444.3291 109.0 445.338 16.0 450.4511 31.0 451.4372 16.0 521.4425 16.0 533.4808 16.0 550.4836 16.0 551.5016 47.0 552.5085 39.0 553.5043 62.0 563.4994 23.0 565.5116 31.0 573.4741 23.0 575.5407 16.0 577.5253 47.0 578.5211 70.0 579.523 133.0 580.5084 23.0 642.6513 640.0 643.6571 101.0 654.4625 16.0 654.6508 1127.0 655.6577 281.0 656.0689 16.0 656.6696 500.0 657.0755 23.0 657.6759 86.0 672.662 2956.0 673.0055 16.0 673.4317 16.0 673.6648 531.0 673.8316 16.0 673.9349 16.0 675.4324 16.0 690.6594 16.0 816.7178 16.0 834.7184 859.0 835.7177 250.0 836.5049 16.0 849.8825 16.0 850.9239 16.0 851.6731 109.0 852.6849 1398.0 853.426 47.0 853.6922 344.0 854.2012 23.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AP PEPMASS=808.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 42:3;O2 | HexCer 18:2;O2/24:1 # [M+H]+ @RT 14.1 min (LMPTD00000297) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AP USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AP SCANS=97 109.1011 83.0 121.0997 62.0 135.1186 41.0 177.1621 41.0 191.1761 41.0 236.2341 124.0 245.2301 83.0 250.2532 1076.0 251.2559 41.0 252.2691 269.0 254.2705 41.0 261.3846 83.0 261.8592 41.0 262.2523 10000.0 262.5344 41.0 262.7852 41.0 263.2552 579.0 263.4177 41.0 263.9775 41.0 264.2681 3422.0 264.4668 41.0 264.5166 41.0 265.2689 290.0 266.2719 41.0 280.263 1469.0 281.2633 166.0 282.2778 434.0 283.2925 41.0 347.3171 62.0 349.3472 62.0 366.3693 83.0 378.3715 41.0 442.3163 41.0 444.3375 83.0 535.4614 41.0 549.5067 41.0 593.5539 41.0 598.5913 579.0 599.5976 103.0 610.5903 1531.0 611.5918 331.0 612.6083 538.0 613.6249 83.0 626.8346 41.0 627.5885 41.0 628.602 3005.0 629.6143 538.0 790.658 1014.0 791.661 206.0 793.6634 41.0 807.6375 41.0 808.6528 83.0 809.6541 41.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AQ PEPMASS=824.1863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 43:2;O2 | HexCer 18:1;O2/25:1 # [M+H]+ | HexCer 43:2;O2 | HexCer 19:1;O2/24:1 # [M+H]+ @RT 21.9 min (LMPTD00000296) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AQ SCANS=99 100.0733 3.0 101.0329 3.0 101.097 1.0 105.0677 4.0 107.0867 45.0 108.0909 2.0 109.0251 3.0 109.101 67.0 109.6421 1.0 110.0985 4.0 110.7561 1.0 111.1169 34.0 112.1218 1.0 113.1322 3.0 114.0436 1.0 114.0929 6.0 115.0387 4.0 117.0706 3.0 119.051 1.0 119.0844 3.0 120.7007 1.0 121.1 100.0 121.2768 1.0 122.1035 4.0 123.1165 38.0 124.1169 1.0 125.1305 15.0 127.0392 17.0 127.1065 1.0 128.1044 5.0 129.073 2.0 133.0767 4.0 134.2123 1.0 135.1165 108.0 135.8367 1.0 136.1196 5.0 137.0643 2.0 137.1335 15.0 139.1502 8.0 140.0973 1.0 141.1231 3.0 142.1224 5.0 143.0658 3.0 145.05 15.0 145.105 4.0 147.1155 1.0 149.0637 1.0 149.1336 36.0 150.1403 1.0 151.0649 1.0 151.1489 15.0 152.0887 1.0 152.1497 3.0 153.1349 4.0 154.0454 2.0 155.1365 2.0 155.3908 3.0 156.1529 4.0 159.1206 1.0 159.9003 1.0 160.0745 1.0 161.0895 2.0 162.0818 1.0 163.0575 3.0 163.1515 22.0 163.9382 1.0 165.1656 32.0 166.1667 2.0 167.1629 3.0 168.1257 1.0 169.1792 1.0 170.176 5.0 173.1036 1.0 174.085 1.0 177.1613 14.0 179.1779 11.0 180.1823 1.0 181.1607 3.0 181.2522 1.0 182.2427 1.0 183.0839 2.0 183.1819 3.0 184.1793 4.0 185.0774 1.0 185.1538 1.0 187.2283 1.0 189.167 1.0 191.0523 2.0 191.1797 12.0 191.6663 1.0 193.1028 1.0 193.1939 15.0 193.8124 1.0 194.1322 1.0 194.2046 1.0 194.7796 1.0 195.1785 4.0 195.9389 1.0 196.049 1.0 196.198 3.0 196.5494 1.0 196.8029 1.0 196.9502 2.0 197.0862 1.0 197.1865 4.0 197.8749 1.0 197.9682 1.0 198.1118 1.0 198.2185 14.0 198.5788 1.0 198.7586 2.0 198.8809 1.0 198.9456 1.0 199.0248 1.0 199.1947 1.0 199.425 1.0 199.6947 1.0 199.738 3.0 201.2261 1.0 201.4577 1.0 202.2261 2.0 202.8505 1.0 203.0322 1.0 203.1745 1.0 203.3843 5.0 203.7307 1.0 204.0148 1.0 204.2407 1.0 204.3022 1.0 204.3647 1.0 204.4911 3.0 204.5836 2.0 204.6857 2.0 204.8902 2.0 204.9705 1.0 205.0362 2.0 205.1966 13.0 205.4675 1.0 205.6504 1.0 205.7418 3.0 205.8465 1.0 205.9285 2.0 205.9724 1.0 206.1042 1.0 206.2039 4.0 206.3973 2.0 206.7896 3.0 206.8586 1.0 206.9988 1.0 207.0281 1.0 207.2355 3.0 207.7011 3.0 207.9394 1.0 208.1454 2.0 208.3368 2.0 208.4694 2.0 208.6462 1.0 208.9116 2.0 208.9979 2.0 209.1182 1.0 209.1993 3.0 209.3838 1.0 209.4905 3.0 209.731 2.0 209.9009 1.0 210.102 1.0 210.1819 2.0 210.4483 1.0 210.5773 1.0 210.6506 1.0 211.2051 93.0 211.4041 1.0 211.4931 1.0 211.6044 1.0 211.7677 2.0 212.0648 1.0 212.2083 18.0 212.3487 1.0 212.7935 1.0 212.9424 1.0 213.5086 2.0 213.8666 1.0 214.1758 1.0 214.5535 2.0 215.0869 1.0 217.1959 2.0 217.3876 1.0 217.8241 1.0 218.5325 1.0 219.2151 6.0 221.2272 8.0 222.1119 1.0 222.2255 2.0 223.2031 3.0 224.1823 3.0 225.2658 1.0 225.5339 1.0 226.1089 2.0 226.2138 4.0 226.3852 1.0 228.8637 1.0 229.2729 2.0 230.5493 1.0 231.2005 2.0 232.8324 1.0 233.2239 3.0 233.7052 1.0 233.8417 2.0 234.9436 1.0 235.2389 5.0 236.2282 4.0 236.6783 2.0 237.227 5.0 238.249 5.0 239.244 6.0 239.4413 1.0 239.6782 1.0 239.7572 1.0 240.2341 8.0 240.6665 1.0 240.7378 1.0 241.0466 1.0 241.2288 3.0 243.5243 1.0 243.811 1.0 245.227 2.0 245.3988 1.0 245.8226 1.0 245.9506 1.0 246.4263 1.0 247.048 1.0 247.2427 290.0 248.2433 18.0 248.7912 1.0 248.8394 1.0 249.2534 7.0 249.4273 1.0 250.2521 27.0 250.3594 1.0 250.7666 1.0 251.1142 2.0 251.2448 6.0 251.3568 1.0 251.4382 8.0 251.7816 3.0 251.8423 2.0 251.9192 1.0 251.9719 2.0 252.0529 1.0 252.2676 2055.0 252.4177 3.0 252.5247 8.0 252.647 8.0 252.798 6.0 252.9446 3.0 253.0536 3.0 253.2712 169.0 253.4886 1.0 253.6023 3.0 253.699 1.0 254.0277 1.0 254.1022 1.0 254.2456 11.0 254.3584 2.0 254.5103 3.0 254.8306 1.0 255.7664 1.0 255.9231 2.0 256.0619 1.0 256.2987 3.0 256.5519 1.0 256.8626 1.0 257.3288 3.0 257.599 3.0 259.2409 1.0 261.2521 4.0 261.7012 1.0 261.9158 2.0 261.9902 1.0 262.2531 5.0 262.3768 4.0 262.5217 3.0 262.5966 1.0 262.7401 3.0 262.8201 2.0 262.9424 3.0 263.0301 1.0 263.1538 3.0 263.2741 13.0 263.3985 113.0 263.628 19.0 263.7784 11.0 264.0285 88.0 264.267 10000.0 264.5117 12.0 264.7756 41.0 264.9063 41.0 265.0324 51.0 265.2717 2732.0 265.4148 28.0 265.5783 27.0 265.7491 50.0 265.9963 19.0 266.1163 9.0 266.2822 229.0 266.3903 6.0 266.5047 8.0 266.6482 15.0 266.7578 4.0 266.8457 6.0 266.9517 4.0 267.0531 6.0 267.1707 5.0 267.2879 20.0 267.4186 3.0 267.4687 4.0 267.5253 3.0 267.6174 5.0 267.7435 4.0 267.9452 5.0 268.1283 3.0 268.2614 9.0 268.389 3.0 268.5611 3.0 268.7301 3.0 268.8472 1.0 268.9184 3.0 269.0983 2.0 269.2617 3.0 269.4499 2.0 269.5336 1.0 269.6272 1.0 269.7321 3.0 269.8017 2.0 270.1337 6.0 270.2461 3.0 270.397 2.0 270.5498 3.0 270.6572 3.0 270.815 2.0 270.8956 1.0 271.1526 1.0 271.2402 1.0 271.4299 2.0 271.8924 2.0 272.3216 1.0 272.3974 1.0 272.5995 1.0 272.8944 1.0 273.0057 1.0 273.2401 3.0 273.5185 1.0 273.7041 1.0 273.9489 1.0 274.0925 2.0 274.7735 1.0 275.1917 1.0 275.2725 3.0 275.7404 1.0 276.1319 1.0 276.276 3.0 276.4711 1.0 277.2497 6.0 277.3965 1.0 277.473 1.0 278.2837 302.0 278.6677 1.0 278.7322 1.0 279.2842 23.0 279.4157 1.0 279.5676 2.0 280.2715 8.0 280.4982 2.0 280.9256 2.0 281.1342 1.0 281.3522 10.0 281.6052 1.0 281.7877 6.0 281.9873 6.0 282.2789 3536.0 282.5245 14.0 282.706 4.0 282.8296 11.0 282.9623 6.0 283.1017 3.0 283.2827 309.0 283.5798 1.0 283.6492 3.0 283.7115 1.0 283.829 3.0 283.9711 5.0 284.2457 3.0 284.3822 1.0 284.4597 2.0 284.6318 2.0 284.8212 1.0 284.8958 1.0 285.0916 3.0 285.3217 4.0 285.6242 1.0 285.7794 1.0 286.1832 1.0 286.2868 1.0 286.6668 3.0 286.8482 1.0 286.9173 1.0 286.9951 1.0 287.2398 2.0 287.9293 2.0 288.2627 1.0 289.2621 13.0 289.3731 1.0 289.5331 1.0 289.7154 2.0 289.9152 2.0 291.2767 3.0 292.295 8.0 293.2852 3.0 293.4615 3.0 294.2778 5.0 294.3362 1.0 294.7126 2.0 295.2384 1.0 295.5453 2.0 296.0542 1.0 296.2951 39.0 297.3021 1.0 299.2229 2.0 300.2966 3.0 300.787 1.0 301.2519 3.0 303.3029 3.0 304.2744 1.0 305.2786 4.0 306.2824 5.0 306.8142 1.0 307.2873 6.0 307.3882 1.0 309.2784 2.0 309.6105 2.0 310.3061 5.0 312.9319 2.0 313.2414 3.0 315.0564 1.0 315.2717 6.0 316.0987 1.0 318.2846 3.0 318.7711 1.0 319.2661 5.0 319.3315 1.0 320.285 2.0 321.0158 1.0 321.3104 4.0 322.295 1.0 324.3159 10.0 325.308 2.0 327.2654 1.0 328.4257 1.0 329.2954 1.0 330.296 1.0 331.2579 5.0 332.2514 1.0 333.2741 3.0 334.2997 1.0 335.2565 3.0 335.621 1.0 337.09 1.0 337.2773 1.0 338.3386 4.0 338.5904 1.0 338.9284 1.0 342.7714 1.0 343.2674 4.0 343.5653 1.0 345.3517 40.0 346.0569 1.0 346.3552 5.0 346.5126 1.0 346.8165 2.0 348.2908 1.0 349.2722 3.0 349.3485 3.0 350.2836 2.0 352.4947 1.0 355.2536 1.0 357.2405 1.0 359.3844 1.0 360.288 3.0 360.9917 1.0 361.2773 8.0 361.3505 6.0 362.3676 1.0 363.04 1.0 363.1372 1.0 363.3634 278.0 363.5845 1.0 364.3645 21.0 364.6749 1.0 365.2597 1.0 366.3699 3.0 368.2634 1.0 369.288 2.0 372.2784 2.0 373.2751 5.0 373.3679 3.0 374.3346 3.0 375.3696 4.0 375.6882 2.0 378.3549 3.0 378.7798 1.0 379.1274 1.0 379.2764 4.0 379.3865 3.0 379.8529 1.0 380.3894 329.0 380.6289 1.0 380.7683 1.0 380.8934 1.0 381.2383 1.0 381.3937 37.0 381.9439 1.0 382.2132 1.0 383.3711 1.0 383.8507 1.0 385.366 3.0 387.3591 1.0 388.3418 2.0 390.2891 3.0 390.3666 5.0 391.2824 9.0 391.3784 3.0 391.6263 1.0 392.3875 76.0 392.7837 3.0 393.3951 9.0 394.4135 1.0 395.3911 2.0 396.3185 3.0 397.3515 1.0 401.4053 1.0 402.3913 3.0 403.0363 1.0 403.4222 3.0 404.2766 1.0 404.3872 64.0 405.0874 2.0 405.3881 8.0 406.1765 1.0 406.4131 2.0 408.3052 5.0 408.4232 1.0 408.9884 2.0 409.2944 12.0 413.3852 1.0 413.6031 1.0 414.3226 10.0 414.405 2.0 415.4104 2.0 417.3885 1.0 418.3897 3.0 419.3628 1.0 422.3984 127.0 423.4059 8.0 423.7393 1.0 426.3206 18.0 427.3108 8.0 427.6762 1.0 428.3059 1.0 429.3766 1.0 430.392 1.0 432.4217 11.0 441.3843 1.0 442.8708 1.0 443.374 1.0 443.6524 3.0 443.9068 1.0 444.3297 286.0 444.6423 4.0 444.8055 1.0 445.3363 24.0 445.4409 2.0 445.6821 1.0 446.4518 1.0 447.3886 3.0 448.9948 1.0 449.6329 1.0 453.4273 1.0 454.4055 3.0 455.4066 2.0 457.2376 3.0 457.9251 1.0 458.3461 3.0 458.9082 1.0 460.3301 1.0 462.3464 2.0 464.3231 1.0 465.8855 1.0 466.4473 2.0 469.195 1.0 470.0795 3.0 471.3775 5.0 473.7258 2.0 474.4748 1.0 477.5422 1.0 479.3612 2.0 481.3516 1.0 482.2139 1.0 483.7163 1.0 487.4713 1.0 488.1812 1.0 489.3693 3.0 489.5574 1.0 490.0316 1.0 490.4308 1.0 493.4823 1.0 494.5028 2.0 496.297 1.0 496.7403 1.0 497.4684 1.0 501.5504 1.0 501.8475 1.0 502.4907 3.0 502.7623 2.0 503.529 1.0 505.0757 1.0 505.2133 3.0 506.0967 1.0 506.4411 1.0 506.7856 1.0 507.4003 4.0 508.8896 3.0 509.35 3.0 511.4793 3.0 511.6209 1.0 513.0545 3.0 514.4289 3.0 515.9343 2.0 516.943 1.0 517.825 1.0 518.0456 2.0 518.55 1.0 518.9982 2.0 520.4947 1.0 521.5118 2.0 523.3076 1.0 523.4725 6.0 524.4344 3.0 524.4987 1.0 525.4572 4.0 525.7262 1.0 528.514 1.0 530.6273 1.0 533.5105 1.0 537.4874 10.0 537.714 1.0 538.48 3.0 539.5137 3.0 540.8773 1.0 541.1384 1.0 542.4328 1.0 543.9072 1.0 548.4978 1.0 549.2986 1.0 549.466 2.0 550.4863 3.0 550.8901 2.0 551.5005 18.0 552.232 1.0 552.5018 4.0 553.3536 3.0 557.7006 1.0 558.6046 1.0 559.2921 1.0 559.461 1.0 560.2336 1.0 560.5597 1.0 561.58 1.0 563.4504 1.0 564.4923 2.0 565.5135 6.0 566.5306 1.0 572.5941 2.0 574.5736 1.0 575.9196 1.0 576.6912 1.0 577.6227 1.0 579.181 1.0 579.5473 5.0 580.5253 1.0 581.0857 1.0 582.5809 2.0 583.5603 1.0 584.226 1.0 585.2376 2.0 585.577 2.0 586.6031 1.0 587.4119 1.0 587.6839 2.0 588.3891 1.0 590.3684 1.0 592.6664 2.0 594.5682 1.0 597.595 6.0 598.0191 1.0 598.6032 3.0 599.0177 2.0 599.2674 1.0 600.6045 1.0 603.4837 1.0 605.0012 2.0 605.5463 1.0 607.5261 2.0 608.5892 3.0 608.8472 1.0 609.162 1.0 609.2879 1.0 609.5923 14.0 610.6053 3.0 611.0397 3.0 611.5262 1.0 612.049 1.0 612.3014 1.0 612.5893 6.0 613.4003 2.0 613.6259 4.0 613.8426 1.0 614.0364 2.0 614.1292 3.0 614.2454 4.0 614.4242 1.0 614.6227 1112.0 614.7967 2.0 614.9251 5.0 615.0968 4.0 615.3885 10.0 615.6245 296.0 615.8407 4.0 616.0661 3.0 616.1846 1.0 616.3226 1.0 616.505 2.0 617.0321 1.0 617.1262 1.0 617.5645 1.0 617.742 1.0 617.8561 1.0 618.3254 2.0 618.5453 3.0 620.7509 1.0 620.8805 1.0 622.1499 3.0 623.0028 1.0 623.6651 1.0 623.8818 1.0 624.3636 1.0 624.5357 10.0 624.9782 2.0 625.1185 1.0 625.3608 3.0 625.5535 5.0 625.7838 6.0 625.9424 3.0 626.0981 7.0 626.2936 11.0 626.6219 3419.0 626.989 16.0 627.2383 22.0 627.6236 684.0 628.1631 13.0 628.3584 4.0 628.6385 1111.0 628.9981 8.0 629.1996 6.0 629.446 6.0 629.6409 175.0 629.8777 5.0 630.0377 4.0 630.319 1.0 630.5373 4.0 630.8132 3.0 631.0341 3.0 631.205 3.0 631.3503 1.0 631.5725 2.0 631.6665 1.0 631.7794 1.0 631.9358 1.0 632.1154 1.0 632.3335 1.0 632.4412 1.0 632.6927 1.0 633.0721 3.0 633.3345 1.0 634.3493 3.0 634.7605 2.0 635.0433 1.0 635.5834 1.0 635.8278 2.0 635.9436 1.0 636.144 1.0 636.5613 1.0 637.6044 3.0 637.7516 2.0 638.0167 2.0 638.4678 1.0 638.6483 3.0 639.0223 1.0 639.8307 3.0 640.0286 2.0 640.4417 1.0 640.6354 3.0 640.8291 1.0 641.2554 1.0 641.3846 1.0 641.571 1.0 641.6818 2.0 642.1213 1.0 642.2294 2.0 642.4859 18.0 642.6155 5.0 642.7575 1.0 642.9295 3.0 643.2853 1.0 643.4832 14.0 643.6789 9.0 643.8876 4.0 644.0841 4.0 644.1891 8.0 644.6311 6016.0 644.8417 22.0 645.0071 34.0 645.1461 8.0 645.2928 18.0 645.6363 1451.0 645.8572 4.0 646.0937 13.0 646.2501 6.0 646.4697 7.0 646.6182 13.0 646.8925 5.0 647.0693 3.0 647.2106 4.0 647.4753 6.0 647.6778 4.0 647.8668 3.0 648.0257 1.0 648.138 4.0 648.3678 4.0 648.7575 2.0 648.9785 1.0 649.1344 1.0 649.2644 1.0 649.3728 1.0 649.7845 2.0 650.0382 1.0 650.1448 4.0 650.5 1.0 650.8592 2.0 651.0076 1.0 651.3331 1.0 652.8965 1.0 653.1507 1.0 653.6789 2.0 654.1746 2.0 655.6892 2.0 656.4863 1.0 658.0559 1.0 659.1164 1.0 662.0537 1.0 662.6559 9.0 663.6562 1.0 664.6554 1.0 683.624 1.0 683.9709 1.0 686.649 9.0 694.3506 1.0 698.6458 1.0 699.7655 1.0 710.637 1.0 715.1127 1.0 719.2662 1.0 721.5942 2.0 722.6283 1.0 726.1789 1.0 731.385 1.0 737.1776 1.0 739.5343 1.0 740.6864 1.0 749.1078 1.0 752.6382 1.0 753.6557 2.0 758.6817 3.0 765.3396 1.0 770.6663 3.0 771.1232 1.0 776.6822 4.0 777.6824 2.0 788.6678 25.0 789.6673 5.0 799.7327 1.0 801.8839 1.0 803.5462 2.0 803.9981 6.0 804.1681 1.0 804.4865 1.0 805.0003 6.0 805.2291 3.0 805.4418 2.0 805.5682 3.0 805.6793 2.0 805.9752 4.0 806.1805 4.0 806.6844 2862.0 806.8769 17.0 807.1173 26.0 807.6871 1044.0 807.8554 13.0 808.0818 6.0 808.2532 3.0 808.5157 4.0 808.6893 5.0 808.8371 2.0 809.0608 3.0 809.1963 3.0 809.3734 3.0 809.5108 1.0 809.6302 2.0 809.7527 3.0 809.8959 1.0 810.1192 1.0 810.4304 2.0 810.5814 2.0 810.9969 1.0 811.2148 1.0 811.3166 1.0 811.8834 1.0 812.6478 1.0 816.9064 1.0 818.1609 1.0 824.6556 15.0 825.6741 3.0 829.2746 1.0 848.6836 1.0 917.619 1.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AR PEPMASS=756.1862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-qTof FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=HexCer 38:1;O2 | HexCer 18:1;O2/20:0 # [M+H]+ @RT 14.5 min (LMPTD00000307) [M+H]+ PI=Yu Xia Lab, Tsinghua University DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AR USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AR SCANS=100 115.0715 28.0 127.0379 28.0 164.0043 43.0 211.2017 57.0 247.2476 57.0 252.269 695.0 263.4059 43.0 264.077 28.0 264.269 10000.0 264.4901 28.0 264.6245 28.0 264.7905 28.0 264.9317 43.0 265.1559 28.0 265.2684 840.0 265.4218 57.0 265.8459 43.0 266.1288 28.0 266.2858 87.0 282.2797 1144.0 282.3745 28.0 283.2891 43.0 292.3083 57.0 300.2761 28.0 312.336 145.0 313.3241 28.0 339.292 28.0 354.337 28.0 386.2407 28.0 433.2352 115.0 444.3259 87.0 459.251 57.0 476.2714 57.0 502.294 145.0 546.5638 434.0 547.583 43.0 558.5591 1854.0 559.564 159.0 560.5768 391.0 560.9997 28.0 561.5783 145.0 576.5726 4528.0 576.8312 28.0 576.9292 28.0 577.1498 43.0 577.5759 608.0 724.5328 43.0 725.5352 28.0 738.6222 1998.0 739.615 261.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AS PEPMASS=866.5555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_22:6;OH #[M+HCOO]- |[iso-2] (LMPTD00000426) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AS USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AS SCANS=343 62.5865 679.0 71.0728 637.0 71.4105 655.0 71.415 2704.0 71.4186 3135.0 71.4221 1169.0 71.427 780.0 72.9966 608.0 73.1538 749.0 85.8061 698.0 89.5586 687.0 97.534 3042.0 101.4086 665.0 104.0818 787.0 136.1158 641.0 179.7926 730.0 224.0712 993.0 226.8576 686.0 233.1553 1639.0 255.2328 10000.0 279.2324 811.0 281.2265 1860.0 325.2186 950.0 343.2288 5631.0 363.1709 696.0 480.3069 903.0 681.3895 739.0 806.5342 8264.0 891.1559 794.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AT PEPMASS=842.5559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:2_18:2;OH #[M+HCOO]- (LMPTD00000427) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AT USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AT SCANS=345 59.8864 1187.0 70.291 1281.0 71.4224 3750.0 71.4285 10000.0 71.4325 6387.0 71.4377 1155.0 72.571 1122.0 88.8963 1468.0 97.535 2709.0 117.6591 1321.0 124.6312 1300.0 159.522 1180.0 174.9556 2984.0 192.3708 1314.0 198.1274 1283.0 212.8358 1218.0 215.0758 1428.0 279.2328 4647.0 295.228 4953.0 304.9146 1770.0 322.739 1471.0 370.9381 1452.0 412.5239 1723.0 434.8708 1508.0 462.4791 1515.0 493.2183 1426.0 579.3441 1436.0 594.1169 1290.0 695.3112 1354.0 760.2255 1723.0 782.5308 4469.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AU PEPMASS=846.5866 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_18:2;OH #[M+HCOO]- (LMPTD00000428) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AU USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AU SCANS=346 64.6471 195.0 71.3971 529.0 71.4007 861.0 71.4043 590.0 71.4086 210.0 78.9585 375.0 82.1989 224.0 87.3997 338.0 97.5326 865.0 108.0121 206.0 163.5575 185.0 168.0435 471.0 171.1024 1314.0 171.3961 184.0 174.9557 227.0 190.3255 180.0 195.1394 939.0 214.7498 192.0 224.0698 415.0 270.3742 200.0 277.2169 2562.0 283.264 6061.0 283.2953 354.0 295.2277 10000.0 345.719 177.0 370.8857 186.0 437.68 184.0 508.3404 399.0 552.7667 204.0 786.5653 5983.0 786.6866 169.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AV PEPMASS=818.5559 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_18:2;OH #[M+HCOO]- |[iso-3] (LMPTD00000430) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AV USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AV SCANS=349 62.8218 534.0 64.2161 495.0 67.3894 534.0 68.3827 503.0 97.5344 2321.0 112.9855 863.0 118.6762 612.0 150.9793 585.0 173.448 547.0 174.9558 877.0 226.9273 791.0 251.0995 595.0 255.2327 5554.0 277.2176 1145.0 295.2277 10000.0 758.5348 4227.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AW PEPMASS=834.5505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_18:2;O2 #[M+HCOO]- (LMPTD00000432) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AW USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AW SCANS=350 70.5663 362.0 78.9585 1408.0 97.5305 2001.0 98.0423 454.0 110.249 368.0 112.9855 537.0 117.8837 359.0 124.0274 389.0 152.9953 575.0 168.0432 978.0 174.9566 595.0 185.1187 586.0 226.6868 931.0 255.2328 7889.0 272.6109 413.0 293.2122 10000.0 476.3076 475.0 480.3115 611.0 561.7753 490.0 681.0918 498.0 718.8119 488.0 756.5135 914.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AX PEPMASS=834.5516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_18:2;O2 #[M+HCOO]- |[iso-3] (LMPTD00000433) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AX USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AX SCANS=352 58.8668 254.0 78.9587 1307.0 80.0433 290.0 84.0352 250.0 95.1055 257.0 97.5298 1047.0 101.0074 252.0 112.9858 413.0 113.0973 732.0 125.0009 601.0 152.996 480.0 168.043 418.0 195.1394 616.0 199.8028 257.0 223.1343 1070.0 224.0697 478.0 226.89 412.0 255.2331 8453.0 276.4195 229.0 293.2126 10000.0 295.2311 425.0 307.2282 869.0 391.226 343.0 480.3124 475.0 668.4897 278.0 713.5917 275.0 756.5176 1073.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AY PEPMASS=870.587 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_20:4;OH #[M+HCOO]- |[iso-3] (LMPTD00000434) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AY USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AY SCANS=358 64.4819 478.0 78.9584 918.0 97.5321 3267.0 99.7966 584.0 112.9854 3577.0 122.9366 503.0 134.7303 462.0 167.1074 5253.0 168.0435 503.0 174.9562 2090.0 176.8022 513.0 224.0693 676.0 226.7217 777.0 226.74 772.0 242.9438 1950.0 257.2272 811.0 261.5973 560.0 283.2639 9414.0 301.218 546.0 310.9313 828.0 319.2279 7248.0 325.6005 604.0 345.4123 582.0 378.921 792.0 508.3465 1217.0 810.5649 10000.0 874.9319 604.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000AZ PEPMASS=842.5554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;OH #[M+HCOO]- |[iso-4] (LMPTD00000435) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000AZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000AZ SCANS=361 60.5243 1734.0 64.0425 2214.0 92.7591 2045.0 94.5759 1892.0 97.5334 10000.0 106.7862 2051.0 115.0403 2459.0 117.1234 1897.0 132.9576 1789.0 174.9566 3347.0 186.0325 2025.0 190.0749 1885.0 209.3454 1757.0 226.6896 3258.0 255.2325 9436.0 257.2272 2712.0 264.444 2084.0 300.7995 1959.0 301.2194 2383.0 304.9155 3907.0 306.9162 1848.0 319.2271 9553.0 338.4169 1938.0 347.4518 1966.0 504.9936 1920.0 712.2022 2051.0 716.0328 2260.0 782.5302 6637.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B0 PEPMASS=842.5558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;OH #[M+HCOO]- (LMPTD00000436) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B0 SCANS=366 78.9587 809.0 86.9519 434.0 97.53 1727.0 120.5034 345.0 137.7223 388.0 141.0556 512.0 155.0714 824.0 167.1074 1773.0 168.0434 864.0 174.956 694.0 179.1072 797.0 203.1805 468.0 206.4657 330.0 224.07 657.0 226.9929 652.0 253.3109 322.0 255.2328 10000.0 257.2284 805.0 301.2165 1778.0 304.9147 670.0 319.2282 7211.0 480.3106 1224.0 660.6144 359.0 782.5344 8513.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B1 PEPMASS=834.5506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_18:2;O2 #[M+HCOO]- |[iso-2] (LMPTD00000438) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B1 SCANS=370 67.3709 183.0 74.4182 181.0 78.9585 1291.0 79.4134 180.0 80.471 174.0 93.6034 231.0 97.5294 903.0 98.0923 220.0 112.985 225.0 113.0973 305.0 122.2557 212.0 125.0007 227.0 128.0989 211.0 140.1906 220.0 145.3422 204.0 152.9958 354.0 168.0433 565.0 174.9553 204.0 185.1179 507.0 195.1394 549.0 202.8485 199.0 223.1339 542.0 224.068 478.0 226.7846 488.0 255.2328 7288.0 275.2012 287.0 293.212 10000.0 307.2287 1072.0 352.7931 206.0 419.2563 260.0 480.3102 501.0 575.7769 200.0 598.1021 219.0 667.7502 206.0 756.518 953.0 774.5278 349.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B2 PEPMASS=818.5554 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_18:2;OH #[M+HCOO]- |[iso-2] (LMPTD00000439) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B2 SCANS=371 71.4069 100.0 71.41 172.0 71.413 185.0 71.4161 145.0 77.456 82.0 78.9585 471.0 84.2798 136.0 84.2854 300.0 86.2458 84.0 97.5274 159.0 97.5348 361.0 101.1971 74.0 113.0971 81.0 125.0774 83.0 142.0705 71.0 157.3623 75.0 168.043 569.0 171.1026 1562.0 174.9562 100.0 195.1385 675.0 207.7807 83.0 224.0696 416.0 226.7345 171.0 255.2327 7144.0 277.2171 2856.0 295.2 124.0 295.2277 10000.0 480.3106 370.0 567.1116 92.0 630.5645 94.0 758.5338 6652.0 758.6738 171.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B3 PEPMASS=842.5557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;OH #[M+HCOO]- |[iso-8] (LMPTD00000441) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B3 SCANS=373 61.3169 309.0 71.4137 1054.0 71.4171 1481.0 71.4204 723.0 76.1185 320.0 78.9584 425.0 86.9518 371.0 97.528 634.0 97.5347 952.0 152.4253 281.0 167.1078 5113.0 168.0433 1129.0 174.9564 688.0 175.1502 378.0 178.1756 366.0 179.1064 326.0 182.185 314.0 187.5454 298.0 206.9146 377.0 209.3933 397.0 215.8998 372.0 224.0698 633.0 226.8015 291.0 255.2332 10000.0 255.2574 312.0 257.2278 1023.0 283.1457 371.0 301.2182 1164.0 307.7586 285.0 319.2282 8579.0 319.262 298.0 480.3095 1177.0 604.9777 407.0 782.5336 7481.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B4 PEPMASS=860.5667 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:3;O2 #[M+HCOO]- |[iso-2] (LMPTD00000440) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B4 SCANS=374 78.9584 855.0 85.0615 794.0 92.8448 923.0 97.5325 5043.0 107.2019 922.0 108.7198 881.0 112.9854 5177.0 168.044 960.0 174.9563 2242.0 211.0128 846.0 211.4352 914.0 226.7953 2012.0 248.9607 1211.0 255.2331 10000.0 300.2949 994.0 316.9488 2630.0 319.2278 7689.0 389.7576 919.0 564.2903 991.0 875.8811 1249.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B5 PEPMASS=842.5556 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;OH #[M+HCOO]- |[iso-7] (LMPTD00000443) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B5 SCANS=379 59.0132 692.0 71.3347 497.0 72.7051 633.0 91.349 498.0 97.5279 1080.0 97.5346 2154.0 102.8116 604.0 114.1649 535.0 150.0688 588.0 168.0426 1169.0 175.1488 842.0 219.1394 1720.0 226.7979 1097.0 255.2329 10000.0 257.2275 2029.0 279.0399 517.0 287.5488 537.0 301.2169 3004.0 304.9146 1100.0 319.228 7211.0 480.3133 827.0 524.2066 547.0 689.2131 599.0 782.5336 9034.0 820.0532 606.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B6 PEPMASS=858.5506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;O2 #[M+HCOO]- |[iso-4] (LMPTD00000444) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B6 SCANS=380 78.9585 1730.0 97.5341 3617.0 102.8046 732.0 105.7111 632.0 112.9857 1389.0 136.8016 656.0 164.1522 817.0 168.0438 1036.0 219.1753 3700.0 226.7293 1426.0 255.2332 10000.0 273.2231 2036.0 292.0492 684.0 304.9144 919.0 317.2123 3972.0 338.281 751.0 480.3111 1250.0 548.844 846.0 761.1472 972.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B7 PEPMASS=870.5868 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_20:4;OH #[M+HCOO]- |[iso-2] (LMPTD00000445) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B7 SCANS=382 69.034 1337.0 70.4945 521.0 72.4457 430.0 78.9584 700.0 97.531 2995.0 112.9854 1468.0 119.6572 428.0 124.1308 505.0 126.5617 437.0 149.0555 463.0 167.071 475.0 168.0434 1038.0 174.9566 2298.0 179.1447 600.0 203.1806 531.0 226.7418 602.0 226.7618 815.0 242.9436 1519.0 244.0185 578.0 257.2279 1159.0 265.2035 492.0 279.4539 508.0 283.264 10000.0 296.4907 458.0 301.2158 806.0 310.931 795.0 319.2276 6628.0 350.5526 459.0 378.9176 789.0 508.3383 881.0 810.5665 8566.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B8 PEPMASS=862.5814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_18:2;O2 #[M+HCOO]- (LMPTD00000446) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B8 SCANS=383 65.3437 436.0 68.3574 386.0 78.9585 1157.0 97.5286 1183.0 97.5354 1145.0 113.0966 771.0 152.9954 549.0 168.0418 501.0 174.9544 539.0 185.1178 469.0 195.1399 530.0 223.1332 859.0 226.7852 785.0 264.7252 432.0 283.264 6440.0 293.2118 10000.0 307.2289 944.0 508.3453 563.0 784.5402 856.0 835.708 423.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000B9 PEPMASS=844.5726 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:3;OH #[M+HCOO]- |[iso-2] (LMPTD00000447) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000B9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000B9 SCANS=388 64.6541 258.0 71.4131 666.0 71.4162 652.0 71.4193 533.0 78.9586 712.0 80.5254 324.0 85.4194 298.0 87.1755 404.0 97.5269 279.0 97.533 1342.0 114.6817 288.0 158.9779 334.0 164.9277 560.0 166.3071 306.0 168.0432 969.0 169.1237 796.0 174.956 1000.0 181.1238 952.0 209.1192 522.0 221.1553 358.0 224.0697 620.0 227.0576 344.0 232.9145 298.0 255.2331 8437.0 256.2379 309.0 277.2181 442.0 281.248 591.0 295.2283 802.0 303.2337 1887.0 319.2271 323.0 321.2439 10000.0 324.7409 313.0 349.282 254.0 368.8934 538.0 425.6718 293.0 457.0582 366.0 480.3099 453.0 524.2771 320.0 530.9765 313.0 711.7489 307.0 748.1609 360.0 784.55 9389.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BA PEPMASS=844.5717 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:3;OH #[M+HCOO]- (LMPTD00000448) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BA USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BA SCANS=389 78.9584 775.0 79.2417 305.0 87.1757 533.0 97.5312 1747.0 105.5312 305.0 112.985 350.0 166.8827 332.0 168.0426 667.0 169.1231 683.0 174.9567 857.0 181.1236 1106.0 209.1187 671.0 224.0692 697.0 227.0118 658.0 249.5644 276.0 255.2328 7939.0 255.2594 453.0 277.2171 501.0 281.2489 823.0 295.2283 916.0 303.2 378.0 303.2326 2016.0 321.2432 10000.0 368.8944 321.0 480.308 828.0 599.9831 373.0 634.6516 319.0 784.5485 9338.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BB PEPMASS=858.5504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;O2 #[M+HCOO]- |[iso-3] (LMPTD00000449) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BB USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BB SCANS=390 70.4942 809.0 71.4112 2984.0 71.4171 5705.0 71.421 3240.0 78.9588 1346.0 96.473 744.0 97.5311 1738.0 136.7854 735.0 160.0238 734.0 168.0433 1091.0 174.9553 765.0 200.5593 1108.0 255.2325 10000.0 273.2233 1432.0 297.4468 743.0 317.2121 5380.0 331.2284 1321.0 334.2464 951.0 357.554 717.0 782.619 882.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BC PEPMASS=886.5817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_20:4;O2 #[M+HCOO]- (LMPTD00000450) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BC USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BC SCANS=391 61.8935 1617.0 62.9521 1654.0 65.0836 1602.0 71.4064 4622.0 71.4099 7959.0 71.4136 4329.0 71.4182 1627.0 73.4194 1796.0 77.87 1700.0 92.3803 1519.0 97.5324 7976.0 112.9852 4435.0 168.0433 1581.0 174.9562 2652.0 206.6345 1559.0 222.6234 1675.0 226.7155 1854.0 251.3145 1752.0 283.2637 10000.0 317.2131 6615.0 331.2286 2976.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BD PEPMASS=842.5553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;OH #[M+HCOO]- |[iso-2] (LMPTD00000451) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BD USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BD SCANS=392 78.9586 785.0 86.9471 374.0 86.9517 501.0 88.1973 300.0 97.5307 1882.0 112.9855 578.0 133.9211 400.0 141.0558 347.0 167.1072 2533.0 168.0431 943.0 174.9558 557.0 179.1082 1028.0 187.792 340.0 224.0695 438.0 226.7415 516.0 239.4337 400.0 255.2329 10000.0 257.2277 650.0 281.2486 754.0 293.2118 994.0 301.2173 1300.0 304.9131 593.0 319.2276 7197.0 352.7601 380.0 480.3097 838.0 782.5334 8962.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BE PEPMASS=862.5825 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_18:2;O2 #[M+HCOO]- |[iso-2] (LMPTD00000453) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BE USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BE SCANS=393 66.279 336.0 69.1261 335.0 71.41 3961.0 78.9585 984.0 83.4835 322.0 86.4798 333.0 97.532 956.0 112.9854 478.0 113.0974 798.0 125.0015 386.0 168.0433 630.0 174.9567 497.0 185.1197 451.0 195.1375 483.0 223.1342 798.0 224.0696 432.0 283.2643 5928.0 293.2124 10000.0 307.2276 757.0 544.997 377.0 566.2307 399.0 784.5466 606.0 888.2054 442.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BF PEPMASS=846.5869 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 18:0_18:2;OH #[M+HCOO]- |[iso-2] (LMPTD00000454) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BF USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BF SCANS=395 72.6285 247.0 76.6162 256.0 78.9583 507.0 97.5338 1424.0 102.9565 468.0 112.9853 357.0 174.9564 499.0 195.1391 1623.0 226.7025 463.0 277.2173 922.0 283.2641 5298.0 295.2276 10000.0 295.2598 627.0 389.4292 358.0 595.4498 287.0 786.565 4849.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BG PEPMASS=866.5553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_22:6;OH #[M+HCOO]- (LMPTD00000455) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BG USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BG SCANS=397 78.9582 841.0 94.5217 745.0 97.5349 2802.0 165.8343 710.0 168.0433 1090.0 192.5869 826.0 224.0701 989.0 226.9555 982.0 233.1541 850.0 255.2328 10000.0 281.2271 917.0 343.2287 4877.0 344.8075 781.0 347.9196 823.0 480.3112 1485.0 806.5355 8241.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BH PEPMASS=858.5502 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;O2 #[M+HCOO]- (LMPTD00000456) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BH USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BH SCANS=400 67.8984 884.0 71.4187 8134.0 71.423 1750.0 73.2833 911.0 76.1251 994.0 82.8628 959.0 97.5322 3242.0 113.0969 2192.0 151.4719 1019.0 232.3239 1019.0 244.1428 1084.0 255.2329 10000.0 285.3744 1085.0 317.2127 3432.0 368.1497 1068.0 589.5513 1310.0 787.1643 1037.0 798.525 1548.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BI PEPMASS=842.5555 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:4;OH #[M+HCOO]- |[iso-5] (LMPTD00000457) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BI USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BI SCANS=401 66.1177 790.0 71.403 775.0 71.4081 2549.0 71.4118 4002.0 71.4153 1643.0 71.4213 745.0 97.5314 3206.0 112.9861 1036.0 115.0399 2608.0 140.1932 846.0 168.0428 784.0 174.9562 1057.0 224.0702 902.0 255.2324 10000.0 257.228 1226.0 262.1099 844.0 301.2177 1884.0 304.9148 1391.0 319.2282 5887.0 480.3068 1454.0 521.5402 807.0 592.7012 928.0 666.6518 881.0 782.5355 5916.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BJ PEPMASS=860.5678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=PC 16:0_20:3;O2 #[M+HCOO]- |[iso-3] (LMPTD00000458) [M+HCOO]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BJ SCANS=404 62.2666 952.0 68.4439 846.0 71.4152 10000.0 72.4487 963.0 76.2799 1019.0 78.9586 1351.0 79.1726 1073.0 91.1159 982.0 97.5307 2797.0 112.9857 5824.0 116.832 886.0 163.8774 943.0 168.0428 1569.0 168.2586 894.0 174.9565 1410.0 176.4705 951.0 180.9743 1728.0 185.2438 997.0 193.7243 1078.0 194.6915 1011.0 248.9608 2186.0 255.2323 9063.0 275.735 1037.0 293.2126 1203.0 316.9489 2409.0 319.2287 6955.0 333.2452 1814.0 343.3594 915.0 362.8641 1189.0 384.8776 1212.0 642.5029 1429.0 668.8776 1008.0 714.7317 1026.0 866.9814 1025.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BK PEPMASS=703.5631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:2;OH,OH #[M+Na]+ (LMPTD00000380) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BK USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BK SCANS=228 55.0552 434.0 57.0708 712.0 60.0816 540.0 67.0551 1058.0 67.1243 215.0 69.0706 936.0 71.0863 805.0 75.3456 192.0 79.0549 892.0 81.0705 3231.0 83.0861 1022.0 85.1019 215.0 86.097 2320.0 89.0603 328.0 90.9773 1209.0 91.0547 604.0 93.0703 917.0 95.086 2771.0 95.5502 204.0 97.0651 311.0 97.1015 663.0 97.5327 753.0 104.1075 260.0 105.0701 972.0 107.0856 1047.0 109.0657 323.0 109.1015 2250.0 111.1173 326.0 117.0691 217.0 119.0857 735.0 121.1012 1157.0 123.1171 738.0 125.0002 1308.0 131.0855 404.0 131.6615 211.0 133.1012 1096.0 133.6344 229.0 135.1167 1276.0 137.1324 437.0 145.101 441.0 147.1169 2876.0 149.1327 721.0 159.1167 657.0 161.1323 1813.0 163.1478 531.0 173.1322 227.0 175.1483 892.0 184.0733 10000.0 184.09 338.0 187.1484 426.0 201.1638 508.0 203.1798 261.0 215.1797 458.0 217.1959 287.0 226.7808 486.0 299.2001 353.0 317.2087 1948.0 319.2237 540.0 335.2188 4360.0 369.3535 1042.0 451.2927 229.0 703.5627 2229.0 721.0036 276.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BL PEPMASS=689.5838 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:1;OH #[M+Na]+ (LMPTD00000381) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BL USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BL SCANS=235 53.702 97.0 55.055 206.0 57.0707 327.0 60.788 101.0 60.9659 98.0 62.8078 99.0 67.0549 533.0 69.0707 507.0 71.0862 290.0 73.0294 120.0 75.0267 188.0 76.6204 187.0 79.0547 299.0 81.0705 1021.0 83.086 522.0 89.0603 204.0 90.977 850.0 91.0544 163.0 93.037 422.0 93.0703 504.0 95.0861 1133.0 97.1016 352.0 97.5345 497.0 105.0702 375.0 107.0859 364.0 109.1014 813.0 111.1169 121.0 119.0862 204.0 121.1013 441.0 123.1171 256.0 131.0851 126.0 133.1016 252.0 135.1169 559.0 137.133 170.0 147.1165 903.0 148.4503 112.0 149.1324 331.0 158.9639 242.0 161.1327 704.0 163.1469 110.0 175.1479 349.0 187.1472 150.0 215.1801 117.0 227.3962 138.0 229.1935 152.0 280.4238 105.0 303.2281 661.0 318.2104 185.0 319.2201 509.0 320.2221 321.0 321.2398 10000.0 321.2696 96.0 369.351 343.0 370.3536 111.0 516.7491 149.0 645.2027 123.0 689.5828 3131.0 689.6918 168.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BM PEPMASS=709.552 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:5;OH #[M+Na]+ (LMPTD00000396) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BM USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BM SCANS=243 52.4736 62.0 53.5791 62.0 55.0551 191.0 56.5723 60.0 57.0707 480.0 60.0565 1466.0 67.055 504.0 69.0707 499.0 71.0863 265.0 73.0292 82.0 74.695 59.0 79.055 274.0 81.0706 967.0 83.0863 383.0 85.102 70.0 85.3014 82.0 90.9772 181.0 91.0548 237.0 93.0704 441.0 95.086 1354.0 97.1018 244.0 97.5324 225.0 97.539 128.0 105.0704 491.0 107.086 429.0 107.4089 64.0 109.1015 925.0 111.1173 140.0 118.665 60.0 119.0857 407.0 121.1013 368.0 123.1172 360.0 131.0863 60.0 133.1008 378.0 135.1168 692.0 137.1332 87.0 145.1013 79.0 147.1167 1081.0 149.1327 434.0 159.1169 138.0 161.1322 694.0 163.1481 108.0 173.1328 92.0 175.148 321.0 177.1634 78.0 185.0163 60.0 189.164 78.0 201.163 155.0 203.1789 103.0 215.179 140.0 226.6846 146.0 243.2106 100.0 252.3115 69.0 309.0759 63.0 323.1981 3052.0 324.6818 72.0 327.0794 162.0 328.0804 117.0 340.1916 84.0 341.2086 10000.0 369.3517 227.0 370.3541 78.0 383.1407 154.0 384.1443 126.0 439.1998 83.0 440.2077 258.0 464.9441 80.0 495.2653 163.0 496.266 321.0 552.3326 112.0 691.0675 75.0 693.3466 82.0 709.3826 177.0 709.5519 2057.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BN PEPMASS=743.558 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;O3 #[M+Na]+ |[iso-2] (LMPTD00000379) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BN USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BN SCANS=338 55.0551 143.0 57.0344 68.0 57.0708 411.0 67.0551 270.0 69.0705 319.0 69.2228 61.0 71.0738 62.0 71.0863 374.0 79.055 138.0 81.0705 684.0 82.6176 138.0 83.086 180.0 85.1016 129.0 85.1591 59.0 86.0971 436.0 87.1001 74.0 89.8251 54.0 90.977 174.0 91.0547 62.0 93.0703 215.0 93.8027 86.0 95.0861 780.0 97.1015 180.0 97.535 366.0 98.4371 57.0 101.0633 60.0 105.0699 200.0 107.0857 249.0 109.0648 122.0 109.1014 401.0 111.1163 68.0 113.3486 65.0 114.0931 53.0 119.0856 177.0 121.1012 217.0 123.1169 202.0 133.1011 172.0 135.1167 234.0 137.1325 77.0 139.0361 168.0 139.6945 55.0 145.1013 63.0 146.9817 224.0 147.117 434.0 149.1324 156.0 151.0365 78.0 158.9636 63.0 161.1324 331.0 175.148 192.0 176.6568 74.0 179.0681 330.0 179.0813 56.0 184.0732 484.0 185.0766 93.0 191.0678 218.0 203.1785 60.0 220.9327 63.0 226.7849 111.0 252.7587 62.0 263.0894 84.0 274.7179 59.0 275.1241 94.0 287.125 213.0 357.203 1532.0 359.5385 62.0 369.3521 103.0 373.1985 141.0 374.2017 268.0 375.2138 10000.0 448.8228 66.0 655.4702 76.0 743.5572 2228.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BO PEPMASS=895.7356 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;OH #[M+Na]+ |[iso-2] (LMPTD00000405) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BO USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BO SCANS=339 65.0394 172.0 66.2445 138.0 66.5147 131.0 67.055 6313.0 67.0579 87.0 68.9023 117.0 69.0706 4978.0 71.05 179.0 71.0552 252.0 71.0863 3003.0 79.0549 3578.0 81.0342 1237.0 81.0705 7987.0 81.6998 142.0 83.0031 130.0 83.0497 503.0 83.0862 3225.0 85.0653 473.0 85.1018 1213.0 86.0969 411.0 90.9773 183.0 91.0547 1613.0 92.0793 156.0 92.6457 171.0 93.0704 4548.0 95.0496 1347.0 95.086 7662.0 96.0888 200.0 97.0652 559.0 97.1017 2226.0 97.5331 584.0 99.081 955.0 99.5269 430.0 105.0703 1691.0 107.0494 323.0 107.0859 2932.0 109.0653 398.0 109.1016 3571.0 111.0808 281.0 111.1171 462.0 113.0963 224.0 117.0702 508.0 119.0858 1490.0 121.1014 2787.0 123.0809 165.0 123.1167 1189.0 125.0001 264.0 125.0961 320.0 129.0696 273.0 131.0857 725.0 133.1011 1308.0 135.0807 236.0 135.117 2300.0 137.1327 536.0 145.1011 549.0 147.0802 175.0 147.1168 1126.0 149.0962 198.0 149.1327 1035.0 151.1119 1561.0 151.1481 199.0 153.0926 140.0 153.1275 266.0 157.1014 352.0 159.1167 480.0 161.0944 186.0 161.1323 1099.0 163.1115 287.0 163.1485 398.0 165.1272 242.0 165.1624 191.0 171.1168 173.0 173.133 369.0 175.1127 155.0 175.1485 281.0 177.1634 136.0 179.1429 2196.0 184.0733 1269.0 185.1331 306.0 187.1478 308.0 189.1275 317.0 189.1638 193.0 191.143 184.0 196.419 141.0 226.8589 215.0 231.2111 287.0 235.1698 166.0 239.2374 249.0 240.0772 158.0 247.2417 268.0 259.2043 240.0 261.2222 204.0 265.2522 299.0 277.2162 2305.0 301.2137 1579.0 317.208 902.0 318.2119 852.0 319.2239 2938.0 321.2407 311.0 337.2758 229.0 339.2883 386.0 359.2578 183.0 573.4857 242.0 577.5178 889.0 579.5308 146.0 599.4981 956.0 601.5202 337.0 612.4686 298.0 613.4796 3815.0 615.4952 235.0 638.4855 306.0 639.4948 4851.0 736.8689 160.0 895.7341 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BP PEPMASS=725.5471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:5;OH,OH #[M+Na]+ |[iso-2] (LMPTD00000386) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BP USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BP SCANS=340 55.055 150.0 57.0705 223.0 67.0551 270.0 69.0706 360.0 71.0525 49.0 71.0859 188.0 79.0546 166.0 80.6164 102.0 81.0705 784.0 83.0862 308.0 85.1017 66.0 89.0597 47.0 89.3 93.0 90.977 119.0 91.0546 192.0 93.0703 329.0 93.1792 56.0 95.0861 976.0 97.1013 166.0 97.5335 218.0 105.0702 339.0 107.0858 330.0 109.0945 63.0 109.1015 727.0 111.1168 155.0 119.0857 379.0 119.3667 46.0 121.1012 341.0 123.1167 210.0 123.3569 49.0 131.0855 67.0 133.062 136.0 133.1013 245.0 135.1166 355.0 137.1322 83.0 137.2485 59.0 145.1011 109.0 147.1169 653.0 149.1323 341.0 159.0413 64.0 159.116 83.0 161.1323 608.0 163.148 83.0 173.1321 117.0 175.148 231.0 177.1628 48.0 179.0674 210.0 182.3856 44.0 187.1477 71.0 189.0879 52.0 191.0673 200.0 201.164 94.0 203.1789 69.0 215.1792 110.0 227.161 55.0 229.1204 145.0 230.127 138.0 282.5546 51.0 321.1822 284.0 331.7817 56.0 339.1931 2975.0 339.2355 105.0 356.1907 75.0 357.1562 68.0 357.2032 10000.0 369.3517 191.0 512.2452 71.0 544.0811 54.0 725.5477 1843.0 756.1044 63.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BQ PEPMASS=921.7506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 18:0_18:2_18:2;OH #[M+Na]+ (LMPTD00000417) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BQ SCANS=341 65.0389 212.0 67.055 4085.0 67.0585 231.0 67.0601 88.0 69.0706 3044.0 69.0761 98.0 71.0493 243.0 71.055 545.0 71.0862 555.0 71.3715 139.0 71.3761 661.0 71.3798 127.0 71.3828 127.0 71.3858 85.0 71.3887 76.0 79.0549 1832.0 81.0338 84.0 81.0705 4785.0 81.0752 211.0 83.0493 135.0 83.0862 2638.0 83.0909 96.0 85.0649 235.0 85.1016 362.0 91.0546 776.0 93.0704 2401.0 95.0489 222.0 95.086 4494.0 95.0919 171.0 96.0888 90.0 97.0654 320.0 97.1017 1521.0 97.5334 161.0 97.5388 78.0 99.0802 160.0 102.4171 551.0 105.0701 582.0 107.0859 1728.0 109.1015 2059.0 109.1087 73.0 111.0801 266.0 111.1172 523.0 113.0957 69.0 117.0699 347.0 119.0856 432.0 121.1013 2034.0 123.117 708.0 125.0954 132.0 125.1328 70.0 127.1111 94.0 129.0697 124.0 131.0856 500.0 133.1013 317.0 135.1168 1598.0 136.4313 82.0 137.0952 106.0 137.1315 217.0 139.1118 111.0 143.0847 119.0 145.1011 425.0 147.1172 398.0 149.0958 86.0 149.1326 859.0 151.1469 198.0 153.1264 267.0 155.0855 103.0 157.1003 130.0 159.1158 200.0 159.8697 82.0 161.1313 274.0 163.1482 351.0 165.1289 78.0 169.1007 81.0 173.1316 237.0 175.1105 84.0 175.1471 135.0 177.1629 111.0 184.0726 108.0 185.1323 72.0 187.1472 87.0 197.1313 85.0 201.1619 98.0 205.1947 84.0 243.2096 214.0 247.2401 135.0 261.222 388.0 265.2531 646.0 301.2139 1427.0 317.2084 94.0 317.2467 168.0 319.2242 3519.0 335.2567 170.0 339.2891 382.0 599.5033 480.0 603.5344 1188.0 625.5151 976.0 637.4761 105.0 639.4952 9283.0 641.4969 88.0 651.5062 68.0 665.5074 79.0 921.7505 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BR PEPMASS=727.5632 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;O2 #[M+Na]+ |[iso-3] (LMPTD00000403) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BR USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BR SCANS=342 55.0552 1030.0 55.8565 474.0 57.0708 1136.0 60.0566 537.0 67.055 2775.0 69.0706 2254.0 71.0864 958.0 75.0235 453.0 75.1235 468.0 79.055 1521.0 81.0705 3740.0 83.0863 1786.0 83.7126 426.0 90.9772 2408.0 91.0549 1064.0 93.0704 2315.0 95.0861 5645.0 96.3138 514.0 97.1018 1873.0 97.535 3147.0 97.6617 438.0 105.0705 2241.0 106.117 548.0 107.0861 2593.0 109.1015 3863.0 117.0312 712.0 119.0858 2087.0 121.1013 2275.0 123.117 1735.0 131.0851 588.0 133.1012 2314.0 135.1169 2520.0 145.1012 734.0 147.1169 4290.0 148.1196 602.0 149.133 1664.0 159.1174 917.0 161.1322 2673.0 163.9365 433.0 175.1483 1149.0 187.1491 549.0 189.0889 555.0 189.1645 682.0 193.084 896.0 201.1636 722.0 215.1803 653.0 219.0992 518.0 226.6671 1153.0 233.1155 2108.0 245.1146 4001.0 271.1314 3226.0 299.1615 572.0 323.1973 479.0 325.2145 748.0 341.2093 7501.0 343.2225 1014.0 358.2076 989.0 359.2191 10000.0 369.3531 788.0 519.7447 537.0 521.802 535.0 639.4746 1253.0 670.6696 531.0 727.5586 2223.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BS PEPMASS=935.7308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_20:4;OH,OH #[M+Na]+ (LMPTD00000406) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BS USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BS SCANS=344 67.0551 2302.0 69.0707 2427.0 71.0863 1732.0 79.0549 1788.0 81.0706 3414.0 83.086 1525.0 85.0659 301.0 85.1019 624.0 86.097 1367.0 90.9772 2818.0 91.0548 881.0 93.0705 1352.0 95.0861 3055.0 97.1016 1180.0 97.5341 1522.0 98.2002 308.0 99.081 292.0 101.0108 299.0 103.9703 524.0 104.1076 539.0 105.0702 561.0 107.086 609.0 109.1018 1635.0 109.1081 304.0 113.0215 267.0 117.0697 514.0 119.0858 636.0 121.1015 1069.0 123.1172 798.0 131.0853 529.0 133.1012 501.0 135.1172 788.0 137.1322 507.0 137.1576 266.0 142.0769 300.0 143.0856 267.0 143.126 276.0 149.132 308.0 158.9643 1042.0 179.0934 303.0 191.0687 389.0 226.8613 354.0 226.9514 353.0 246.2026 301.0 278.7375 282.0 288.9241 336.0 305.981 496.0 310.8392 296.0 315.1928 483.0 323.1992 359.0 333.2039 1022.0 335.219 757.0 341.2079 1566.0 359.2184 2968.0 546.5809 286.0 577.5199 813.0 599.4976 342.0 601.5183 326.0 652.4578 329.0 653.4744 4147.0 655.4871 644.0 671.5239 537.0 679.4915 3088.0 889.685 331.0 935.7296 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BT PEPMASS=895.7349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;OH #[M+Na]+ (LMPTD00000408) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BT USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BT SCANS=347 67.055 4280.0 68.1612 112.0 68.1645 189.0 69.0707 2920.0 69.0745 200.0 71.0498 198.0 71.0554 202.0 71.0863 2121.0 72.2782 103.0 79.0549 1761.0 81.0342 109.0 81.0705 5571.0 83.0499 135.0 83.0861 2424.0 85.0656 299.0 85.1019 1345.0 85.1523 80.0 86.0967 98.0 91.0549 934.0 93.0704 2382.0 95.0497 411.0 95.086 5110.0 97.0651 307.0 97.1016 1491.0 97.5345 555.0 97.8879 98.0 99.0809 151.0 99.5201 182.0 99.5273 442.0 105.0701 744.0 107.086 1543.0 109.065 312.0 109.1015 2558.0 109.1091 107.0 111.0806 121.0 111.1175 462.0 113.096 117.0 117.0703 381.0 119.0856 657.0 121.1014 1435.0 123.117 933.0 125.0962 119.0 125.1329 101.0 129.07 133.0 131.0858 643.0 133.1009 493.0 135.0804 216.0 135.1168 1319.0 137.1326 274.0 139.1117 163.0 143.0848 112.0 145.1013 378.0 147.1171 323.0 149.0961 147.0 149.1324 718.0 151.1112 231.0 151.1484 235.0 157.1014 137.0 159.117 127.0 161.0962 102.0 161.1329 311.0 163.1481 384.0 165.8583 102.0 171.1173 153.0 173.1326 363.0 177.1276 164.0 177.1637 135.0 179.143 194.0 184.0739 318.0 187.1484 132.0 219.173 247.0 226.737 181.0 226.7554 114.0 239.2367 322.0 243.2098 161.0 247.2419 177.0 261.2207 310.0 265.2538 249.0 275.203 132.0 277.2167 316.0 295.4812 101.0 301.2137 1015.0 313.2738 296.0 317.2471 188.0 319.2245 3159.0 319.2531 77.0 337.5618 106.0 339.2911 286.0 359.253 128.0 365.4698 108.0 454.899 98.0 573.4894 369.0 577.5186 1673.0 599.5019 1420.0 613.4802 4234.0 639.4958 4487.0 895.7351 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BU PEPMASS=895.736 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;OH #[M+Na]+ |[iso-3] (LMPTD00000409) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BU USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BU SCANS=348 64.1574 99.0 65.0394 262.0 67.055 6879.0 67.3639 114.0 67.7704 106.0 68.1645 158.0 69.0706 4466.0 71.0499 353.0 71.0549 187.0 71.0823 113.0 71.0863 3614.0 79.0549 3951.0 80.8345 129.0 81.0343 193.0 81.0705 8574.0 81.0744 155.0 83.0498 490.0 83.0862 3269.0 85.0654 370.0 85.1018 1024.0 86.0971 250.0 89.6403 105.0 90.9772 476.0 91.0547 1948.0 93.0644 160.0 93.0704 5177.0 95.0496 430.0 95.086 8239.0 97.0651 802.0 97.1016 2231.0 97.5354 550.0 99.0809 1762.0 99.5201 216.0 99.527 415.0 100.8521 114.0 105.0451 142.0 105.0703 1705.0 107.0496 543.0 107.0859 3672.0 109.0653 332.0 109.1015 3565.0 111.0809 421.0 111.1173 795.0 113.0967 312.0 117.0702 579.0 119.0857 1655.0 121.0649 210.0 121.1014 3515.0 123.0803 280.0 123.117 1324.0 125.0002 154.0 125.096 292.0 129.0699 195.0 131.0854 694.0 133.1013 1518.0 135.0811 129.0 135.1064 167.0 135.1168 3656.0 137.0958 364.0 137.1323 480.0 139.1116 200.0 141.0908 341.0 143.086 305.0 145.1013 546.0 147.1169 844.0 149.0957 164.0 149.1325 1318.0 151.1119 848.0 151.1482 200.0 153.1276 216.0 157.101 279.0 159.1166 503.0 161.1323 1439.0 163.1116 484.0 163.1483 565.0 167.1071 254.0 169.1017 118.0 170.8011 107.0 171.1166 147.0 173.1326 325.0 175.1485 341.0 177.1272 303.0 179.1429 5525.0 181.1583 110.0 184.0732 1069.0 184.9992 107.0 185.1317 254.0 187.1485 186.0 189.1277 233.0 189.1618 157.0 199.1481 172.0 207.1737 117.0 213.1643 163.0 226.9278 185.0 235.1687 265.0 239.2367 144.0 241.1962 204.0 259.2047 198.0 261.2219 165.0 263.2369 233.0 265.2521 308.0 275.1997 193.0 277.2158 1685.0 301.2133 1499.0 317.2086 437.0 318.2123 459.0 319.2241 2007.0 321.2403 172.0 337.2736 211.0 339.2894 498.0 577.5167 739.0 599.5039 824.0 600.5092 127.0 601.5184 549.0 612.4694 144.0 613.4797 3563.0 613.5809 164.0 615.4955 268.0 637.471 136.0 638.4838 266.0 639.4947 3908.0 641.5105 283.0 724.5511 130.0 877.7258 222.0 895.7335 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BV PEPMASS=919.7352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_20:4;OH #[M+Na]+ (LMPTD00000410) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BV USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BV SCANS=351 65.0393 69.0 67.055 2656.0 69.0706 2344.0 70.074 69.0 70.8274 94.0 70.8316 369.0 71.0498 139.0 71.0863 1350.0 72.6415 66.0 73.7217 93.0 74.097 75.0 79.0506 117.0 79.0549 1477.0 81.0705 3311.0 82.0737 83.0 83.0497 153.0 83.0862 1823.0 84.0895 78.0 85.0654 143.0 85.1019 677.0 90.9772 509.0 91.0548 958.0 93.0704 1813.0 95.0496 262.0 95.086 3540.0 96.0894 128.0 97.0652 246.0 97.1016 1028.0 97.5356 305.0 99.0807 319.0 99.1167 72.0 102.1864 173.0 102.194 487.0 104.9033 69.0 105.0455 75.0 105.0702 537.0 107.0496 269.0 107.0858 964.0 109.0651 119.0 109.0945 108.0 109.1015 1429.0 110.1044 75.0 111.0808 223.0 111.1174 345.0 117.0701 340.0 119.0858 486.0 121.0652 68.0 121.1014 1323.0 123.0809 132.0 123.1169 551.0 124.12 75.0 129.0546 73.0 129.0699 165.0 131.0856 348.0 133.0648 77.0 133.1009 328.0 135.044 112.0 135.0807 110.0 135.1167 1096.0 137.1324 235.0 139.075 68.0 143.0856 133.0 145.1013 247.0 147.1168 200.0 149.1326 527.0 151.1118 175.0 151.1483 89.0 153.1275 107.0 157.1012 91.0 158.9647 211.0 159.1167 137.0 161.1324 243.0 163.1108 82.0 163.1483 154.0 171.1164 85.0 173.1325 112.0 175.1479 123.0 179.1429 583.0 183.1172 79.0 184.0734 110.0 185.1326 98.0 220.9331 82.0 226.9509 170.0 227.1719 103.0 239.2367 120.0 265.2524 324.0 277.2178 180.0 299.1991 144.0 313.2141 78.0 313.2738 392.0 315.1935 156.0 317.1794 112.0 317.2086 7770.0 319.2249 90.0 325.2144 658.0 339.2898 468.0 343.2242 2742.0 345.2396 106.0 357.2396 192.0 369.2411 83.0 483.2924 70.0 577.5184 801.0 599.4997 339.0 602.5249 160.0 603.5363 417.0 615.4947 135.0 625.5139 143.0 635.4648 219.0 637.3967 109.0 637.4793 7706.0 663.4938 2023.0 665.5163 107.0 767.5715 172.0 919.7348 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BW PEPMASS=727.5627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;OH,OH #[M+Na]+ (LMPTD00000382) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BW USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BW SCANS=353 52.0275 76.0 55.0552 181.0 57.0707 225.0 67.055 418.0 69.0707 382.0 71.0863 210.0 76.8973 73.0 79.0549 273.0 80.8365 74.0 80.8405 159.0 81.0706 914.0 83.0863 413.0 85.1019 88.0 87.5096 103.0 90.9776 75.0 91.0546 170.0 93.0704 570.0 95.0861 1002.0 97.1018 249.0 97.5366 337.0 105.0702 405.0 107.0858 518.0 109.1014 909.0 111.1174 128.0 113.5822 77.0 115.6319 77.0 115.9967 80.0 119.0858 490.0 121.1013 321.0 123.1172 377.0 133.1011 413.0 135.1169 645.0 136.5499 87.0 137.1327 112.0 139.0366 182.0 145.1013 149.0 147.117 1059.0 149.1323 478.0 151.149 104.0 159.117 224.0 161.1325 731.0 175.1091 185.0 175.1486 393.0 179.0676 196.0 187.1478 84.0 187.3131 80.0 189.089 127.0 189.1644 170.0 191.0676 454.0 201.164 168.0 204.8326 82.0 215.1803 111.0 227.2032 109.0 231.1359 152.0 259.2404 90.0 260.9621 90.0 323.1983 1186.0 341.2087 8019.0 357.1989 99.0 358.2069 238.0 359.2189 10000.0 365.3233 72.0 369.3529 221.0 459.6916 78.0 460.89 76.0 563.9755 77.0 722.5173 84.0 727.4546 72.0 727.5629 2951.0 727.6918 170.0 746.758 89.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BX PEPMASS=727.5637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;OH,OH #[M+Na]+ |[iso-3] (LMPTD00000383) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BX USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BX SCANS=354 54.0175 52.0 55.0549 129.0 57.0704 212.0 57.477 59.0 67.0552 258.0 69.0707 317.0 71.086 147.0 79.0546 183.0 80.8359 68.0 80.8402 122.0 81.0706 501.0 83.0858 196.0 89.8035 86.0 90.9773 225.0 91.0547 112.0 93.0705 303.0 95.086 768.0 95.1766 47.0 97.1014 133.0 97.5379 142.0 105.0704 301.0 107.0862 252.0 109.1015 552.0 111.117 53.0 114.3979 46.0 119.0859 244.0 121.1008 178.0 123.1163 173.0 125.1319 50.0 132.005 49.0 133.1011 247.0 135.1173 274.0 136.9256 44.0 137.1319 53.0 145.1012 66.0 147.1169 559.0 149.1325 258.0 151.1477 72.0 159.1165 86.0 161.1208 52.0 161.1324 434.0 163.1479 70.0 173.1319 56.0 175.1087 181.0 175.148 158.0 176.0191 45.0 189.088 212.0 189.1632 57.0 191.0678 2344.0 192.0707 67.0 201.1641 84.0 203.18 53.0 205.0837 129.0 206.0867 55.0 215.179 74.0 220.9348 67.0 227.4065 82.0 323.1985 211.0 341.1657 100.0 341.2087 2983.0 341.2521 47.0 357.2039 131.0 358.2076 190.0 359.2191 10000.0 369.351 89.0 501.5915 50.0 727.5647 2168.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BY PEPMASS=911.7304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;O2 #[M+Na]+ |[iso-2] (LMPTD00000411) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BY USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BY SCANS=355 65.0397 52.0 67.0515 73.0 67.0551 1570.0 69.0343 50.0 69.0707 1405.0 71.0498 62.0 71.0863 1211.0 79.0549 809.0 81.0341 107.0 81.0706 2077.0 83.0497 149.0 83.0862 1443.0 83.0912 71.0 85.0654 153.0 85.1018 717.0 91.0547 493.0 91.5101 183.0 91.5166 475.0 93.0705 1040.0 95.0495 191.0 95.086 2099.0 95.0921 112.0 97.0654 114.0 97.1017 774.0 97.5365 279.0 99.0812 75.0 105.0702 325.0 107.0494 72.0 107.086 559.0 109.0654 70.0 109.1015 1069.0 111.0808 83.0 111.117 204.0 117.0702 117.0 119.086 299.0 121.0643 51.0 121.1014 559.0 123.1172 369.0 125.0965 60.0 127.1118 70.0 129.07 123.0 131.0856 81.0 133.1011 192.0 135.1169 458.0 137.1323 100.0 139.1116 59.0 143.0849 51.0 145.1014 86.0 147.1168 254.0 149.1324 206.0 151.1483 83.0 153.1272 63.0 159.1169 52.0 161.1329 86.0 165.1642 54.0 171.1167 184.0 181.0469 380.0 184.0742 57.0 195.0641 80.0 195.0992 117.0 205.9056 86.0 207.1384 109.0 209.0788 55.0 221.1138 69.0 227.0955 124.0 235.1304 139.0 239.2371 204.0 240.0614 61.0 247.1303 2795.0 247.1564 102.0 247.2416 101.0 251.1237 77.0 253.0681 196.0 265.1427 61.0 265.2529 109.0 272.0513 67.0 277.2147 81.0 305.2446 87.0 309.1299 63.0 317.2083 585.0 323.1482 92.0 335.219 1703.0 335.2592 92.0 337.1609 59.0 357.1698 70.0 367.284 118.0 377.2671 152.0 403.2831 82.0 447.3466 106.0 449.2882 186.0 461.3583 245.0 463.3005 63.0 473.3648 57.0 475.3028 139.0 487.375 225.0 491.4058 88.0 505.3514 109.0 513.3903 125.0 519.4101 117.0 533.3789 70.0 539.4089 118.0 541.3859 1963.0 545.4215 88.0 555.4019 54.0 559.3971 139.0 567.4018 1879.0 573.4112 98.0 577.5184 869.0 599.501 654.0 611.4647 354.0 613.4028 100.0 615.4698 79.0 629.4744 664.0 637.4783 318.0 655.4899 802.0 669.4683 74.0 671.5203 312.0 685.5358 71.0 727.5869 65.0 771.6036 81.0 779.609 112.0 781.6144 246.0 793.6248 110.0 795.6459 339.0 811.642 80.0 823.6415 10000.0 837.6595 69.0 893.7256 367.0 911.7295 764.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000BZ PEPMASS=893.7202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:3;OH #[M+Na]+ (LMPTD00000412) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000BZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000BZ SCANS=356 67.0551 4931.0 67.2004 112.0 69.0707 2825.0 70.8312 222.0 71.0498 319.0 71.0863 1789.0 79.055 1775.0 81.0706 5526.0 82.0741 172.0 83.0499 178.0 83.0862 2159.0 85.0653 227.0 85.1018 1045.0 86.0972 184.0 90.9771 537.0 91.0548 1019.0 93.0704 2411.0 95.0495 327.0 95.0811 80.0 95.086 5425.0 97.0652 343.0 97.1017 1175.0 97.5357 544.0 99.0807 200.0 99.2962 176.0 99.3032 476.0 105.0705 825.0 107.0859 1464.0 109.0653 131.0 109.1015 2338.0 111.0812 115.0 111.1171 219.0 117.0701 333.0 119.0856 786.0 121.1014 1605.0 123.117 949.0 125.0966 286.0 129.0697 160.0 130.9976 119.0 131.0859 408.0 133.1009 534.0 135.1167 1255.0 137.1234 134.0 137.1322 568.0 143.0854 158.0 145.1011 369.0 147.1171 475.0 149.1327 643.0 151.1116 216.0 151.1481 215.0 153.1272 143.0 157.1013 190.0 158.9642 155.0 159.1171 254.0 161.1327 235.0 163.1481 396.0 167.107 229.0 173.1328 151.0 175.1484 204.0 179.143 145.0 184.0737 248.0 202.1507 119.0 213.5905 112.0 227.2678 184.0 239.2374 266.0 259.2059 122.0 261.2216 276.0 263.2373 154.0 265.2537 168.0 277.2167 190.0 294.7535 111.0 299.1988 187.0 301.2134 671.0 313.2739 184.0 317.2089 3660.0 317.2462 276.0 318.2124 194.0 319.2245 2538.0 337.2746 135.0 345.2404 128.0 573.4881 171.0 575.5052 965.0 577.5198 254.0 597.4852 1039.0 599.5017 242.0 610.4482 200.0 611.4635 2499.0 613.4796 2073.0 637.4799 4999.0 639.495 811.0 893.7198 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C0 PEPMASS=701.5473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:3;O2 #[M+Na]+ (LMPTD00000384) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C0 SCANS=357 55.0186 124.0 55.0549 157.0 57.0082 66.0 57.0707 468.0 58.9959 94.0 67.0551 168.0 69.0705 266.0 71.0863 446.0 73.029 382.0 77.0061 67.0 77.9496 95.0 79.055 144.0 81.0705 562.0 83.0863 195.0 85.1019 231.0 86.0967 67.0 90.9772 222.0 93.0703 220.0 95.0859 619.0 97.1015 197.0 97.5343 289.0 98.5872 64.0 99.5466 68.0 105.0008 466.0 105.0703 262.0 106.9965 291.0 107.0858 246.0 109.1014 484.0 111.1169 114.0 119.0858 178.0 121.1011 275.0 123.1169 186.0 129.4474 70.0 133.1013 187.0 135.1167 272.0 137.1323 98.0 145.1014 130.0 147.1167 440.0 148.1199 75.0 149.1318 313.0 158.9636 69.0 159.1163 86.0 161.1321 328.0 175.1477 161.0 184.0733 268.0 185.2744 76.0 193.0832 82.0 195.0984 77.0 205.083 265.0 215.1794 94.0 226.9716 144.0 247.1306 434.0 287.1606 359.0 288.7243 82.0 305.2082 129.0 315.1943 183.0 317.2095 79.0 321.2343 70.0 333.1605 83.0 333.2033 10000.0 338.5601 74.0 341.7146 75.0 369.351 121.0 589.7163 74.0 615.4773 150.0 655.5013 110.0 701.5457 1555.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C1 PEPMASS=897.752 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:0_18:2;OH #[M+Na]+ (LMPTD00000413) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C1 SCANS=359 67.055 7918.0 68.5887 509.0 69.0708 4747.0 69.0742 793.0 71.0863 4305.0 79.055 5004.0 80.9482 1460.0 81.0342 706.0 81.0706 10000.0 83.0499 566.0 83.0862 3668.0 85.1018 2235.0 86.0973 662.0 90.9772 7909.0 91.0549 3071.0 93.0704 5669.0 95.0496 959.0 95.0802 668.0 95.086 9621.0 97.0651 986.0 97.1018 2825.0 97.5361 2381.0 98.1678 519.0 99.7434 497.0 104.4655 445.0 105.07 1669.0 107.086 3098.0 109.0649 533.0 109.1016 4521.0 111.1172 692.0 117.0695 550.0 119.0857 2066.0 121.1014 3413.0 123.0788 493.0 123.1169 1757.0 125.0966 496.0 126.0202 472.0 131.0859 1206.0 133.101 1873.0 135.1169 3168.0 137.1323 1078.0 145.1007 553.0 147.1168 1038.0 149.132 815.0 151.1116 1106.0 153.3534 519.0 154.2926 469.0 158.9642 2473.0 161.1322 1344.0 166.9907 535.0 184.0734 2094.0 211.6593 522.0 219.1748 880.0 220.9344 809.0 226.9508 2809.0 226.987 741.0 228.4299 471.0 244.6392 593.0 261.2198 590.0 277.2156 991.0 301.2157 559.0 319.2245 3324.0 542.3319 573.0 579.531 1387.0 595.4774 587.0 597.4844 848.0 601.5158 801.0 613.4772 2983.0 615.4901 1036.0 619.4678 1375.0 641.5085 4201.0 897.7488 9113.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C2 PEPMASS=727.5629 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;O2 #[M+Na]+ |[iso-2] (LMPTD00000385) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C2 SCANS=360 55.0551 1264.0 56.475 352.0 57.0708 1839.0 57.4274 364.0 67.0551 2541.0 69.0706 2758.0 71.0528 405.0 71.0862 1139.0 79.0548 1399.0 79.0867 327.0 80.0345 309.0 81.0705 5634.0 83.0862 2950.0 85.1016 719.0 90.8163 328.0 90.9769 1154.0 91.0547 1407.0 92.589 331.0 93.0705 2974.0 95.086 7200.0 96.0893 339.0 97.1016 1428.0 97.5375 1229.0 105.0703 3474.0 107.086 3097.0 108.9883 323.0 109.1015 5419.0 111.117 1172.0 117.0311 1280.0 119.0857 2652.0 121.1013 2510.0 123.1171 1751.0 131.0857 371.0 133.1012 2365.0 135.1169 4273.0 137.1324 749.0 137.6035 361.0 138.3442 325.0 145.101 923.0 147.1168 6217.0 148.1202 463.0 149.1322 2455.0 153.0523 977.0 159.1167 902.0 161.1324 4008.0 163.1482 798.0 165.052 401.0 173.1325 531.0 175.1481 1864.0 179.0679 413.0 187.1472 693.0 189.0889 530.0 189.1637 633.0 190.8336 389.0 191.0674 718.0 193.0829 1223.0 201.164 853.0 203.1799 516.0 205.0834 1546.0 215.1043 356.0 215.1791 1177.0 219.099 712.0 226.8896 526.0 231.0988 1087.0 233.1138 561.0 243.2101 797.0 245.1155 2144.0 257.226 459.0 259.1306 785.0 259.2411 514.0 268.1976 353.0 271.1301 8958.0 285.1456 742.0 313.2862 346.0 341.2084 6312.0 359.2186 10000.0 359.2532 216.0 369.3508 1373.0 370.3539 898.0 639.4756 3543.0 727.559 1551.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C3 PEPMASS=685.5526 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:2;oxo #[M+Na]+ (LMPTD00000387) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C3 SCANS=362 52.3709 25.0 52.6141 23.0 52.8676 23.0 55.0551 51.0 57.0707 45.0 67.0551 77.0 68.4042 27.0 69.0707 126.0 71.0404 26.0 71.0864 38.0 76.1691 33.0 76.173 52.0 79.0549 73.0 79.3017 80.0 81.0706 170.0 83.0863 78.0 93.0706 99.0 95.086 290.0 97.102 32.0 97.533 113.0 105.0701 82.0 107.0858 73.0 109.1014 229.0 111.117 40.0 119.0859 111.0 121.1016 122.0 123.108 25.0 123.117 56.0 133.1015 79.0 135.1167 114.0 137.1324 41.0 147.1168 238.0 149.1327 85.0 151.0773 31.0 154.1557 26.0 161.1327 141.0 175.1489 72.0 187.1482 24.0 201.073 23.0 201.163 32.0 226.8518 31.0 226.8718 60.0 257.2263 27.0 317.2087 10000.0 369.3521 45.0 398.0604 30.0 466.3305 30.0 642.9349 28.0 685.4448 54.0 685.5521 1126.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C4 PEPMASS=701.5476 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:3;OH,OH #[M+Na]+ (LMPTD00000388) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C4 SCANS=363 55.0551 430.0 57.0707 761.0 58.6617 272.0 67.055 646.0 69.0707 1116.0 69.3307 320.0 71.0863 424.0 73.0291 849.0 73.0948 261.0 81.0706 2432.0 82.0724 250.0 83.086 794.0 85.1018 361.0 89.0602 588.0 90.9771 1212.0 91.0582 484.0 92.3894 274.0 93.0701 814.0 95.0859 2386.0 97.1012 548.0 97.5359 1380.0 105.0701 1066.0 107.0858 1100.0 109.1017 1755.0 111.117 364.0 119.0858 598.0 121.1013 579.0 123.1169 717.0 124.9983 300.0 133.1015 658.0 135.117 1247.0 147.1165 1757.0 149.1322 847.0 159.1162 360.0 161.1323 986.0 167.0556 302.0 175.0822 268.0 175.1482 762.0 180.2002 229.0 181.0839 300.0 184.0734 1325.0 207.4584 275.0 225.0419 381.0 297.1827 759.0 315.1927 4142.0 315.7252 261.0 317.2081 796.0 332.1913 534.0 333.2035 10000.0 369.3527 564.0 696.116 345.0 701.5452 4045.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C5 PEPMASS=711.5675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;OH #[M+Na]+ (LMPTD00000389) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C5 SCANS=364 55.0552 216.0 57.0707 273.0 58.2129 56.0 60.6619 48.0 63.3115 56.0 66.9993 61.0 67.0549 356.0 69.0707 471.0 70.9547 59.0 71.0863 320.0 79.0549 224.0 79.0635 126.0 79.9682 51.0 81.0705 915.0 83.0862 375.0 85.1018 66.0 85.8055 79.0 91.0548 192.0 93.0705 393.0 95.086 1237.0 97.1016 213.0 97.534 299.0 101.6287 56.0 105.0704 318.0 107.0858 471.0 109.1016 749.0 111.1172 179.0 115.2334 59.0 119.0858 442.0 121.1014 444.0 123.117 415.0 125.1325 60.0 131.0856 231.0 133.1014 412.0 135.1167 605.0 136.12 61.0 137.0958 99.0 137.133 110.0 145.1007 127.0 147.1167 994.0 149.0963 141.0 149.1326 495.0 149.5361 53.0 151.1474 86.0 159.1166 187.0 161.1326 858.0 163.148 110.0 165.091 121.0 173.1327 71.0 175.1478 273.0 177.091 168.0 187.148 141.0 189.1635 64.0 191.0679 142.0 201.1642 168.0 203.18 81.0 215.1797 162.0 219.2111 73.0 227.0696 131.0 243.2105 82.0 273.2558 71.0 301.5888 56.0 325.1747 126.0 325.2137 3031.0 343.2243 10000.0 369.3523 258.0 370.3545 131.0 580.0579 64.0 711.5672 2014.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C6 PEPMASS=921.751 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_20:3;OH #[M+Na]+ (LMPTD00000421) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C6 SCANS=365 67.055 4229.0 68.0583 125.0 69.0707 2930.0 69.0744 200.0 70.0738 76.0 71.0503 173.0 71.0555 246.0 71.0863 1399.0 72.0899 93.0 74.0392 89.0 79.0549 1776.0 81.0705 5323.0 82.0738 141.0 83.0497 185.0 83.0862 2202.0 84.0896 154.0 85.0653 302.0 85.1019 840.0 86.0972 168.0 90.2552 86.0 90.9771 511.0 91.0547 902.0 93.0645 106.0 93.0704 2350.0 95.0495 316.0 95.086 4671.0 96.0894 263.0 97.0652 314.0 97.1016 1489.0 97.5335 396.0 99.081 206.0 102.4177 440.0 105.0703 848.0 107.0859 1221.0 109.1016 2120.0 109.1091 130.0 111.0806 155.0 111.117 585.0 117.0703 303.0 119.0857 535.0 121.1014 1572.0 123.0805 104.0 123.117 667.0 125.1325 114.0 129.0702 121.0 131.0856 633.0 133.1013 377.0 135.0806 141.0 135.1169 1349.0 137.1324 301.0 139.1119 165.0 143.0858 146.0 145.1011 428.0 147.1169 380.0 149.1326 648.0 151.1115 115.0 151.149 138.0 153.1276 197.0 158.9644 183.0 159.1168 252.0 161.1325 341.0 163.1482 303.0 165.1272 84.0 165.164 102.0 171.1163 102.0 173.1324 202.0 175.1483 187.0 177.1637 163.0 183.1165 92.0 184.0731 314.0 187.1485 148.0 189.1629 102.0 226.7921 160.0 226.9523 161.0 243.2103 138.0 247.2428 168.0 261.2219 352.0 265.252 285.0 301.2139 967.0 313.2737 115.0 317.2091 246.0 317.2463 89.0 318.214 206.0 319.2247 2489.0 319.2563 56.0 327.2294 204.0 335.2606 123.0 339.2885 248.0 343.2233 204.0 344.2295 244.0 345.2392 615.0 461.1042 98.0 577.5206 152.0 599.5021 627.0 601.5201 138.0 603.5342 859.0 625.5167 880.0 637.48 1063.0 638.4872 260.0 639.4951 5651.0 641.5116 735.0 664.5001 229.0 665.5084 1014.0 921.7497 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C7 PEPMASS=725.5474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:5;O2 #[M+Na]+ |[iso-2] (LMPTD00000390) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C7 SCANS=367 52.8082 448.0 55.0551 495.0 57.0707 1178.0 60.0566 544.0 60.5095 430.0 65.4964 455.0 67.0552 1703.0 67.7885 409.0 69.0707 1723.0 71.0864 977.0 71.1532 399.0 71.3794 686.0 71.3842 3685.0 71.3876 620.0 71.3903 813.0 76.1351 401.0 79.0552 1175.0 81.0706 4163.0 83.0863 1880.0 90.9769 629.0 91.055 774.0 93.0704 1573.0 95.086 4445.0 97.1018 911.0 97.5337 838.0 105.0704 2046.0 106.5443 478.0 107.0859 1939.0 109.1017 3407.0 111.117 766.0 119.0859 1106.0 121.1016 1652.0 123.117 1168.0 131.0855 574.0 133.1014 1519.0 135.1169 1957.0 145.1016 455.0 147.1166 3893.0 149.1325 1778.0 150.0649 405.0 159.1165 697.0 161.1321 2747.0 163.149 535.0 175.1487 886.0 176.509 449.0 179.0681 541.0 187.1476 793.0 189.0889 1043.0 191.0525 315.0 191.0679 9145.0 203.1802 471.0 215.1796 529.0 219.0999 463.0 223.6539 451.0 231.0991 6375.0 243.2108 806.0 245.1576 525.0 271.1306 4287.0 289.0138 403.0 311.1626 3260.0 339.1926 2870.0 357.203 10000.0 369.3516 1443.0 430.0488 514.0 557.4312 781.0 559.4109 2171.0 599.4426 1421.0 639.4746 897.0 679.5075 990.0 725.5472 1347.0 759.9626 463.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C8 PEPMASS=713.5835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:3;OH #[M+Na]+ (LMPTD00000391) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C8 SCANS=368 50.8692 218.0 57.0708 1435.0 67.0551 817.0 69.0708 650.0 70.2015 184.0 71.0863 1350.0 71.3929 1791.0 71.3976 740.0 71.4006 634.0 71.4036 332.0 71.4065 250.0 73.4276 190.0 81.0705 1299.0 83.0862 649.0 85.1019 486.0 90.9772 2847.0 91.0549 200.0 93.0704 409.0 95.0861 1897.0 97.1019 802.0 97.535 476.0 105.0705 387.0 106.7626 190.0 107.086 455.0 109.1015 1424.0 111.1169 289.0 119.086 559.0 121.1014 648.0 123.117 654.0 125.094 196.0 127.112 222.0 133.1016 359.0 135.1168 813.0 137.1322 196.0 138.7504 179.0 144.8661 182.0 145.1009 195.0 147.1165 1424.0 149.1324 338.0 158.9643 952.0 161.1327 892.0 173.1313 274.0 175.1479 390.0 193.3565 222.0 201.1642 250.0 215.1783 396.0 220.9345 790.0 226.9505 436.0 243.0362 229.0 288.9214 614.0 292.1859 244.0 327.2297 3392.0 345.2401 10000.0 369.3502 495.0 394.003 224.0 713.5825 2738.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000C9 PEPMASS=725.547 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:5;O2 #[M+Na]+ (LMPTD00000392) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000C9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000C9 SCANS=369 50.8025 240.0 55.0551 505.0 57.0707 909.0 67.0549 1272.0 69.0707 1607.0 71.0863 988.0 79.0548 687.0 81.0704 3174.0 83.0861 1260.0 90.9774 1332.0 91.0547 514.0 93.0704 1629.0 95.086 3375.0 97.1015 774.0 97.5353 1254.0 105.0703 1628.0 107.0858 1163.0 109.1014 2505.0 110.2617 307.0 111.1168 397.0 119.0856 890.0 121.1012 1214.0 123.1169 964.0 131.0852 271.0 133.101 1091.0 135.117 2157.0 145.1012 450.0 147.1167 3254.0 148.121 272.0 149.0569 304.0 149.1325 1378.0 159.1174 310.0 161.132 2542.0 163.1476 273.0 173.1321 572.0 175.148 1054.0 189.0889 690.0 190.2695 297.0 191.0677 5617.0 191.1044 343.0 193.1942 306.0 201.1639 529.0 206.2034 282.0 219.099 654.0 227.0187 394.0 231.0992 5985.0 243.2075 398.0 269.1521 308.0 271.1296 3963.0 310.2845 314.0 311.1606 1435.0 339.1912 1260.0 357.2032 10000.0 369.3511 1146.0 559.4114 1229.0 599.4416 1497.0 620.8866 285.0 639.4751 735.0 679.5004 640.0 725.5414 663.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CA PEPMASS=919.7355 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 18:1_18:1_18:3;OH #[M+Na]+ (LMPTD00000415) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CA USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CA SCANS=372 67.055 2528.0 69.0342 97.0 69.0707 2566.0 70.8274 197.0 70.8316 380.0 71.0863 1846.0 74.0971 196.0 74.8703 91.0 75.7175 78.0 76.5581 102.0 79.0548 1521.0 80.9485 105.0 81.0667 68.0 81.0705 3704.0 83.0862 2190.0 85.065 127.0 85.1018 866.0 86.0972 109.0 90.9772 610.0 91.0547 1070.0 91.6936 94.0 93.0704 1903.0 95.0494 159.0 95.086 4280.0 96.0896 159.0 97.0655 125.0 97.1016 1299.0 97.5375 393.0 99.0809 341.0 102.1866 167.0 102.1939 446.0 105.0453 89.0 105.0704 539.0 105.377 98.0 107.0496 193.0 107.086 957.0 109.0651 162.0 109.1014 1291.0 111.0809 117.0 111.1172 333.0 117.0704 448.0 119.0858 463.0 121.0656 111.0 121.1015 1351.0 122.1052 160.0 123.0803 158.0 123.1172 763.0 129.0697 160.0 131.0851 434.0 133.1012 359.0 135.0802 117.0 135.1167 1092.0 137.1324 195.0 145.1013 342.0 147.1163 189.0 149.1326 454.0 151.1117 208.0 151.1476 157.0 157.1021 152.0 158.9648 148.0 159.1167 157.0 161.1329 102.0 163.1482 221.0 165.1632 146.0 173.1327 143.0 175.1481 160.0 179.1428 712.0 184.0738 162.0 226.9525 249.0 239.2366 140.0 247.2429 132.0 254.0177 110.0 265.2536 329.0 277.2168 223.0 287.1972 108.0 288.9209 170.0 295.7491 96.0 299.1991 91.0 313.2741 272.0 317.1786 121.0 317.2086 7381.0 325.2145 802.0 339.2906 385.0 343.2241 3763.0 345.24 95.0 357.2415 114.0 383.2578 111.0 420.9262 104.0 449.779 97.0 519.4606 101.0 532.7214 88.0 577.5175 768.0 599.4981 438.0 603.5374 315.0 635.4646 144.0 637.3978 94.0 637.4796 7481.0 639.4948 187.0 663.4955 2490.0 767.5892 171.0 889.6873 96.0 919.7348 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CB PEPMASS=711.5678 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;OH #[M+Na]+ |[iso-2] (LMPTD00000393) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CB USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CB SCANS=375 55.0551 1053.0 57.0708 2313.0 60.2652 229.0 67.055 2215.0 68.0584 307.0 69.0707 3059.0 71.0827 278.0 71.0863 2456.0 72.0895 365.0 79.0548 1252.0 79.0634 252.0 81.0659 348.0 81.0706 6973.0 82.0739 657.0 83.0862 3526.0 84.0895 367.0 85.1017 941.0 91.055 1036.0 93.0704 2453.0 93.2153 234.0 95.086 7719.0 96.0894 1136.0 97.1016 2481.0 97.5331 706.0 105.0648 256.0 105.0703 3090.0 106.0736 412.0 107.0859 3225.0 108.0893 517.0 109.1015 6444.0 110.1048 712.0 111.1173 1328.0 119.0858 2341.0 120.0891 459.0 121.1014 2905.0 122.1048 447.0 123.1086 281.0 123.1169 2785.0 125.1327 484.0 128.3904 220.0 131.0853 313.0 133.1013 2801.0 134.1043 325.0 135.1075 382.0 135.1168 4758.0 136.1199 1212.0 137.1322 844.0 139.3708 199.0 145.1018 1034.0 147.1168 8136.0 148.1203 2022.0 149.1326 2487.0 150.136 706.0 151.1481 663.0 159.1165 894.0 161.1325 6394.0 162.136 1835.0 163.1477 763.0 164.151 241.0 165.1636 448.0 173.1329 573.0 175.1482 3031.0 176.1515 914.0 177.1645 446.0 179.1796 351.0 182.3158 237.0 187.1478 625.0 188.1514 298.0 189.1629 924.0 190.1662 405.0 191.1765 315.0 193.1952 512.0 201.1636 938.0 202.1678 361.0 203.1791 1088.0 205.1948 553.0 215.179 1596.0 216.1822 455.0 217.1954 543.0 218.1985 225.0 219.2104 536.0 220.2121 265.0 229.1942 620.0 233.226 717.0 234.2296 359.0 243.2103 936.0 244.2142 622.0 245.2265 281.0 248.2438 354.0 250.0047 213.0 255.1162 227.0 257.2262 509.0 259.2413 695.0 260.2445 463.0 261.2568 246.0 273.258 305.0 287.2734 344.0 288.2739 290.0 325.2136 10000.0 341.2096 425.0 343.2242 8315.0 368.3423 273.0 369.3512 2953.0 370.3544 3924.0 699.7623 233.0 711.57 3535.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CC PEPMASS=703.5634 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:2;OH,OH #[M+Na]+ |[iso-2] (LMPTD00000394) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CC USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CC SCANS=376 55.0552 762.0 57.0709 1344.0 60.0816 494.0 67.0551 1596.0 69.0708 1750.0 71.0863 1169.0 78.174 209.0 79.055 778.0 80.9484 223.0 81.0706 3525.0 83.0862 1636.0 85.1019 482.0 86.097 2300.0 87.0447 246.0 87.1889 252.0 89.0604 529.0 90.9773 996.0 91.0542 503.0 93.0704 1971.0 95.0861 3854.0 97.0654 322.0 97.1017 1051.0 97.5321 582.0 101.5253 241.0 104.1077 403.0 105.0701 1183.0 107.0861 1793.0 109.1016 3094.0 111.117 861.0 119.0857 1827.0 121.1015 1158.0 123.1171 1367.0 125.0 1502.0 131.0853 509.0 133.101 1377.0 135.1169 2707.0 137.1324 264.0 145.1012 575.0 147.1168 4299.0 149.1325 1420.0 151.147 277.0 159.1168 890.0 161.1325 3586.0 163.1483 376.0 165.1633 258.0 165.7771 231.0 173.1333 388.0 175.1479 2039.0 179.1793 212.0 184.0733 10000.0 187.1482 487.0 189.1637 551.0 201.1632 551.0 207.2097 278.0 215.1793 726.0 217.1946 252.0 227.2857 420.0 229.1949 320.0 243.2103 554.0 259.2436 405.0 299.1987 365.0 317.2089 3010.0 333.2036 999.0 334.2067 1567.0 335.2189 9899.0 369.351 1989.0 416.3102 245.0 703.5626 4168.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CD PEPMASS=897.7528 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:1;OH #[M+Na]+ (LMPTD00000416) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CD USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CD SCANS=377 64.4923 124.0 65.0394 259.0 67.055 8427.0 69.0344 168.0 69.0706 7067.0 71.05 339.0 71.0863 2668.0 72.9172 118.0 79.0501 128.0 79.0513 89.0 79.0549 5113.0 80.9485 229.0 81.0341 3811.0 81.0386 227.0 81.0705 10000.0 83.0497 1632.0 83.0862 5149.0 83.0913 206.0 85.0653 516.0 85.1018 789.0 86.0969 161.0 90.9772 1197.0 91.0548 2680.0 93.0644 247.0 93.0704 7543.0 94.7146 133.0 95.0445 108.0 95.0496 3552.0 95.086 8136.0 97.0651 903.0 97.1016 3071.0 97.538 382.0 99.0809 1579.0 99.493 132.0 99.7502 144.0 101.06 172.0 105.045 125.0 105.0702 2942.0 107.0496 519.0 107.0859 5127.0 108.3357 123.0 109.065 977.0 109.0958 97.0 109.1015 4769.0 111.081 706.0 111.1172 1034.0 113.0966 430.0 117.0699 633.0 119.0857 2251.0 121.0649 249.0 121.1013 4260.0 123.0809 298.0 123.1169 1748.0 125.0963 1256.0 127.1115 168.0 129.07 419.0 129.4313 131.0 131.0857 668.0 133.1011 3175.0 135.0803 545.0 135.1169 4181.0 135.1275 132.0 137.0961 428.0 137.1324 480.0 139.1117 235.0 141.0913 220.0 143.0857 323.0 145.1012 535.0 147.0805 327.0 147.1168 1729.0 149.0961 143.0 149.1324 1819.0 151.0992 195.0 151.1117 5926.0 151.1484 177.0 153.0909 287.0 153.1269 301.0 157.101 428.0 158.9639 336.0 159.117 416.0 161.096 180.0 161.1324 1877.0 163.1117 476.0 163.1479 848.0 165.0909 180.0 165.1271 1143.0 165.1642 240.0 167.1064 158.0 167.1436 128.0 171.1032 206.0 171.1168 855.0 173.1326 354.0 175.112 394.0 175.1482 651.0 177.1275 386.0 177.1631 284.0 179.1087 140.0 179.1429 4156.0 184.0733 462.0 185.1323 346.0 187.1477 139.0 189.1273 455.0 193.1221 212.0 199.1487 301.0 203.1434 214.0 207.1378 313.0 216.9234 159.0 217.1577 117.0 217.1953 204.0 221.1542 183.0 226.9512 397.0 231.2104 853.0 235.1692 250.0 241.1956 514.0 247.2402 278.0 249.2215 620.0 259.2053 602.0 265.2524 532.0 277.2159 5669.0 277.2468 252.0 301.0587 129.0 303.2297 155.0 321.2398 978.0 339.2893 811.0 351.252 204.0 449.1577 130.0 463.2429 133.0 577.5154 246.0 599.5099 194.0 601.5169 126.0 603.5341 777.0 615.4962 1801.0 641.5106 1330.0 897.7481 2867.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CE PEPMASS=727.5624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;O2 #[M+Na]+ (LMPTD00000395) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CE USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CE SCANS=378 55.0552 519.0 56.1201 159.0 57.0707 575.0 63.3125 125.0 66.4783 141.0 67.0551 676.0 69.0707 643.0 71.0865 329.0 79.0549 288.0 80.9509 123.0 81.0705 1605.0 81.9731 129.0 83.0111 209.0 83.0861 725.0 87.011 147.0 91.0547 381.0 93.0706 816.0 93.6448 124.0 95.0111 181.0 95.086 1984.0 97.1016 447.0 97.533 451.0 97.5395 263.0 105.0702 648.0 107.0861 803.0 109.1015 1743.0 111.117 449.0 119.0855 655.0 121.1013 853.0 123.1167 701.0 131.0851 151.0 133.1012 921.0 135.1171 900.0 136.1212 161.0 137.1323 262.0 145.1008 420.0 147.1169 2287.0 147.1277 257.0 147.5617 129.0 149.0572 361.0 149.1326 857.0 150.0653 258.0 151.1475 173.0 159.1167 602.0 161.1324 1461.0 163.1481 197.0 173.1322 252.0 175.1074 179.0 175.1477 660.0 179.068 461.0 189.1631 233.0 190.0967 202.0 191.05 248.0 191.0677 10000.0 191.0856 161.0 201.1628 260.0 203.179 202.0 203.5411 152.0 207.0993 227.0 215.1795 535.0 217.1951 190.0 219.0997 815.0 227.0418 165.0 229.1946 164.0 231.099 4173.0 231.1209 273.0 233.2265 206.0 243.2108 159.0 271.1302 850.0 341.2087 1468.0 359.2191 4476.0 368.3441 186.0 369.3514 655.0 517.4047 200.0 543.3798 274.0 559.412 2228.0 561.3876 176.0 599.4428 928.0 639.4752 306.0 727.5618 501.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CF PEPMASS=507.3808 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 5:0;oxo #[M+Na]+ (LMPTD00000397) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CF USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CF SCANS=381 55.1697 312.0 57.0709 1248.0 58.77 341.0 58.921 362.0 67.0551 763.0 69.0707 749.0 73.0296 334.0 75.1982 337.0 81.0708 1446.0 83.0865 645.0 89.0607 356.0 90.9772 1809.0 93.0707 530.0 95.0864 1520.0 97.5322 944.0 97.539 818.0 107.0861 677.0 107.6067 342.0 109.1018 1260.0 111.0447 599.0 121.1014 684.0 133.1015 385.0 135.1169 595.0 139.0259 569.0 139.0365 10000.0 139.0466 647.0 142.1039 340.0 147.1174 1168.0 149.1328 628.0 153.0547 585.0 161.1324 584.0 175.1484 466.0 191.1067 505.0 209.1172 2979.0 217.8979 428.0 227.2188 660.0 232.9287 853.0 237.1123 367.0 240.4857 372.0 369.3531 913.0 507.3767 546.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CG PEPMASS=937.7453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 18:1_18:1_18:2;O2 #[M+Na]+ (LMPTD00000418) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CG USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CG SCANS=384 67.0551 3261.0 69.0707 3572.0 71.0499 244.0 71.0863 710.0 72.0652 103.0 72.8322 143.0 76.3379 92.0 79.0503 87.0 79.0549 1823.0 81.0339 239.0 81.0705 3990.0 81.0753 182.0 83.0498 224.0 83.0862 3043.0 85.0655 295.0 85.1018 346.0 91.0547 1165.0 92.7506 127.0 93.0704 2081.0 94.0738 129.0 94.4007 266.0 94.4073 495.0 95.0496 302.0 95.0861 4054.0 95.0922 240.0 97.0653 370.0 97.1017 1657.0 97.5324 362.0 97.5392 227.0 99.0812 242.0 105.0451 99.0 105.0704 641.0 107.0859 1421.0 109.0645 209.0 109.1015 2087.0 111.0807 271.0 111.1171 525.0 113.0962 206.0 117.0703 218.0 119.0858 469.0 121.0932 193.0 121.1014 1855.0 123.1169 461.0 125.0959 161.0 127.112 303.0 129.07 183.0 131.0859 198.0 133.1012 413.0 135.1168 1556.0 137.1319 154.0 139.1111 149.0 143.0858 164.0 147.1167 440.0 149.1322 690.0 153.1274 117.0 156.6807 102.0 161.1327 237.0 163.1472 261.0 171.0642 157.0 171.117 260.0 181.0472 638.0 195.0617 269.0 195.0996 385.0 207.1371 193.0 221.1154 108.0 226.859 214.0 233.1152 132.0 237.1094 198.0 247.1303 2879.0 247.2412 258.0 249.1099 121.0 251.1253 159.0 253.0676 430.0 265.1413 129.0 265.2516 525.0 267.0849 164.0 277.2169 120.0 305.2443 192.0 309.1304 138.0 317.2086 1156.0 335.1801 225.0 335.2188 2797.0 337.1621 165.0 339.2892 153.0 375.2498 148.0 381.2996 168.0 393.2988 186.0 403.2819 666.0 405.2249 139.0 417.2967 259.0 459.3401 149.0 461.7085 103.0 465.3918 141.0 471.3415 185.0 473.3586 139.0 475.3041 872.0 487.3767 1028.0 489.3196 174.0 515.3719 215.0 517.3504 196.0 531.3678 601.0 539.4077 254.0 541.3828 111.0 545.4176 136.0 559.3988 337.0 567.4016 4280.0 585.4125 412.0 599.4319 404.0 603.5328 893.0 615.4611 163.0 625.5159 1243.0 637.4804 1076.0 655.4899 2462.0 669.5089 219.0 683.5219 172.0 695.4885 171.0 697.5405 653.0 711.5394 184.0 725.559 117.0 739.5836 175.0 749.5308 142.0 753.5991 171.0 797.6223 347.0 807.636 158.0 819.6412 148.0 821.6536 218.0 849.4896 234.0 849.657 10000.0 863.6754 149.0 919.7323 908.0 935.2138 126.0 937.7477 1201.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CH PEPMASS=911.7308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;O2 #[M+Na]+ |[iso-3] (LMPTD00000419) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CH USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CH SCANS=385 67.055 7133.0 69.0707 6358.0 71.0863 5193.0 79.055 3997.0 81.0705 9325.0 83.0498 875.0 83.0862 5635.0 85.0656 794.0 85.1018 2984.0 90.9771 2270.0 91.0549 2235.0 93.0705 3974.0 95.0496 801.0 95.0861 10000.0 97.0652 872.0 97.1018 3650.0 97.5322 978.0 97.5389 1017.0 99.0809 482.0 105.0703 1704.0 106.5298 354.0 107.0858 3436.0 109.1016 5186.0 111.0807 474.0 111.1172 1131.0 113.0964 369.0 114.1095 388.0 119.0857 783.0 121.1012 2755.0 123.1169 1829.0 125.0964 561.0 125.1326 641.0 129.0701 459.0 131.0856 805.0 133.1012 1332.0 135.117 3182.0 137.0966 484.0 137.1332 893.0 143.085 404.0 147.1176 480.0 149.1322 717.0 151.1114 563.0 158.9644 794.0 161.1324 568.0 163.1477 443.0 171.0864 471.0 181.0467 1713.0 184.073 1226.0 195.0626 432.0 195.1003 576.0 209.1154 628.0 221.1143 2630.0 225.043 535.0 239.2362 572.0 247.1304 1165.0 253.0672 966.0 265.2527 654.0 277.2174 467.0 288.9213 695.0 305.2464 478.0 317.2087 3025.0 319.2223 438.0 333.2012 519.0 335.2189 1346.0 363.1765 488.0 367.2853 441.0 377.8885 377.0 393.3028 531.0 417.2957 573.0 431.3155 471.0 431.4601 432.0 449.2872 816.0 459.3442 801.0 471.3466 434.0 473.3622 498.0 475.3035 515.0 487.3771 646.0 491.4071 487.0 515.3687 1747.0 529.3904 897.0 541.3882 1848.0 559.3997 591.0 567.4012 556.0 577.5168 2228.0 599.5029 2328.0 611.4646 901.0 629.471 1278.0 637.4774 1716.0 637.6093 380.0 655.489 869.0 659.7156 459.0 663.6425 518.0 669.5011 511.0 671.5208 2679.0 699.5481 569.0 727.5849 1090.0 760.8572 389.0 767.6042 514.0 769.624 860.0 781.5872 702.0 795.6069 1344.0 797.6256 3890.0 809.6414 704.0 823.6387 2734.0 825.6495 864.0 837.6568 846.0 865.6846 971.0 893.7221 3103.0 911.7238 1761.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CI PEPMASS=911.7298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;O2 #[M+Na]+ (LMPTD00000420) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CI USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CI SCANS=386 64.7297 271.0 67.055 4724.0 69.0706 4189.0 71.0863 3002.0 79.0549 2030.0 81.0346 263.0 81.0706 5197.0 83.0497 277.0 83.0862 3549.0 85.0653 250.0 85.1019 1893.0 86.0973 245.0 90.9774 551.0 91.0544 1306.0 91.5115 247.0 91.5164 508.0 93.0705 2503.0 93.8013 247.0 95.0498 484.0 95.086 5902.0 97.0654 494.0 97.1017 2853.0 97.5341 1149.0 99.0808 347.0 101.4193 239.0 105.0704 1031.0 107.0498 337.0 107.0861 1298.0 109.1014 3883.0 111.081 364.0 111.1176 821.0 117.0702 241.0 119.0859 795.0 121.1015 2064.0 123.1173 1090.0 125.0965 264.0 127.1119 313.0 131.0859 471.0 133.1016 484.0 135.1166 1538.0 137.1325 557.0 147.1174 609.0 149.1326 640.0 151.1473 327.0 161.1331 276.0 171.1172 295.0 181.047 2463.0 184.0732 680.0 193.0482 282.0 195.0631 547.0 195.0993 911.0 209.0782 252.0 213.1083 243.0 227.4677 420.0 239.2371 445.0 240.0587 265.0 247.1302 2766.0 253.0683 1370.0 265.2523 703.0 267.0825 409.0 272.0491 381.0 277.2166 259.0 309.1302 365.0 317.2089 1878.0 321.2068 257.0 335.2188 4921.0 337.1605 621.0 350.3875 254.0 367.2863 751.0 375.2519 348.0 377.2664 683.0 381.3028 379.0 391.2822 339.0 396.7329 330.0 403.2822 686.0 449.2895 1182.0 461.3594 1068.0 463.3056 341.0 475.3041 1019.0 487.3765 615.0 489.356 273.0 503.3414 294.0 505.3488 643.0 513.3901 322.0 515.3693 815.0 533.3849 463.0 541.3856 1976.0 545.3903 334.0 559.3945 844.0 567.4012 2166.0 573.41 623.0 577.5182 1992.0 587.4163 273.0 599.5025 1967.0 601.4455 338.0 611.4625 906.0 629.4743 2138.0 637.4789 936.0 643.4892 349.0 655.4905 2545.0 671.522 1711.0 685.5347 542.0 699.5453 325.0 713.5581 371.0 727.5864 365.0 771.6093 926.0 772.2363 291.0 783.6067 470.0 795.6268 320.0 823.6404 10000.0 837.65 447.0 893.7183 1149.0 911.7224 1930.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CJ PEPMASS=685.5525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 18:3;OH #[M+Na]+ (LMPTD00000398) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CJ SCANS=387 55.0552 231.0 55.6095 39.0 57.0708 542.0 67.055 412.0 69.0707 366.0 71.0863 438.0 72.8239 45.0 73.0292 59.0 73.0478 154.0 76.169 91.0 76.1734 109.0 79.0552 170.0 79.3018 80.0 81.0705 1013.0 83.0862 416.0 85.102 181.0 90.9772 231.0 91.0584 628.0 92.0575 57.0 93.0704 358.0 95.0861 1145.0 95.0919 56.0 96.0898 49.0 97.1018 234.0 97.132 40.0 97.5361 231.0 105.0703 399.0 105.0757 44.0 107.0859 438.0 109.1016 881.0 111.1173 128.0 114.572 45.0 118.9981 43.0 119.0857 375.0 121.1016 378.0 123.1168 341.0 124.3717 38.0 127.1124 46.0 130.4338 35.0 133.1012 344.0 135.1169 523.0 137.1328 115.0 145.1017 109.0 147.1166 853.0 147.1272 54.0 149.1326 382.0 158.9646 68.0 159.1169 90.0 161.1325 751.0 161.8622 41.0 163.1476 90.0 167.056 173.0 173.1327 94.0 175.1479 331.0 177.1635 43.0 183.1745 54.0 187.1479 97.0 189.1637 95.0 193.1945 56.0 201.1639 82.0 203.1797 66.0 205.0831 68.0 215.18 173.0 217.1938 50.0 225.0429 215.0 226.0428 45.0 226.6922 76.0 226.7109 42.0 239.0939 90.0 243.2105 67.0 257.2264 70.0 259.0212 39.0 259.2425 108.0 285.0086 88.0 287.2704 44.0 299.0609 59.0 299.198 2681.0 299.5287 49.0 315.1927 54.0 316.194 63.0 317.2086 10000.0 319.2251 107.0 359.027 91.0 360.0273 133.0 361.0298 57.0 369.3522 279.0 523.4853 53.0 554.1476 43.0 685.4324 527.0 685.549 2393.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CK PEPMASS=563.4433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 9:0;oxo #[M+Na]+ (LMPTD00000399) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CK USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CK SCANS=394 55.0551 136.0 57.0708 204.0 62.602 47.0 62.6049 73.0 67.055 216.0 69.0706 291.0 71.0863 197.0 72.8271 48.0 79.0548 122.0 81.0705 647.0 83.0863 279.0 84.376 43.0 84.6535 52.0 85.1018 68.0 89.0605 47.0 90.9771 159.0 93.0706 270.0 95.0861 803.0 97.1015 189.0 97.5318 96.0 97.5382 120.0 105.0703 302.0 105.2587 44.0 107.0861 319.0 109.1015 625.0 111.1172 82.0 119.0859 247.0 121.1014 326.0 123.1168 254.0 125.1329 46.0 133.1013 238.0 135.1168 416.0 137.1323 125.0 145.1013 56.0 147.1167 779.0 149.1328 311.0 151.1486 80.0 159.1168 122.0 160.5839 53.0 161.1327 602.0 163.1483 124.0 167.7957 49.0 173.1336 88.0 175.1479 252.0 187.1489 131.0 195.0628 128.0 195.0697 108.0 195.0992 10000.0 199.7062 50.0 201.1632 100.0 203.1796 59.0 205.1956 65.0 209.1171 180.0 215.18 111.0 217.1951 87.0 227.6997 63.0 229.1937 72.0 237.1118 73.0 243.2104 74.0 243.7262 48.0 257.226 81.0 259.2415 78.0 287.2744 50.0 316.2422 48.0 345.6594 53.0 369.3518 179.0 490.6634 48.0 563.4438 1577.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CL PEPMASS=743.5578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 20:4;O3 #[M+Na]+ (LMPTD00000400) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CL USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CL SCANS=396 55.0551 206.0 57.0708 531.0 62.2748 105.0 67.0549 665.0 69.0706 552.0 70.2362 109.0 71.0862 424.0 79.0548 279.0 81.0705 1171.0 83.0111 105.0 83.0862 382.0 85.1016 173.0 86.0166 127.0 86.0969 183.0 87.1 124.0 90.977 263.0 91.0549 114.0 93.0703 392.0 95.086 1329.0 97.1016 329.0 97.5347 534.0 105.0701 368.0 107.086 399.0 109.1015 1132.0 111.1169 262.0 119.0857 403.0 121.1014 483.0 123.1168 214.0 133.1011 334.0 135.1171 734.0 139.0364 121.0 145.1012 119.0 147.1167 876.0 149.1325 248.0 159.118 117.0 161.1329 545.0 163.1471 94.0 165.0522 126.0 175.148 247.0 179.0678 161.0 184.0735 475.0 185.0773 132.0 191.0678 1620.0 195.0982 249.0 209.0792 158.0 215.1809 149.0 226.7832 206.0 231.1352 160.0 247.0947 160.0 259.2424 123.0 269.1143 440.0 275.1237 122.0 287.1256 1520.0 336.7494 109.0 339.1934 164.0 357.2032 1579.0 357.5906 124.0 359.2198 141.0 369.3512 269.0 374.2006 184.0 375.2137 10000.0 461.3225 135.0 489.3561 97.0 539.1342 106.0 549.4876 122.0 559.4117 319.0 655.47 1015.0 743.5605 2025.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CM PEPMASS=735.5674 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 22:6;OH #[M+Na]+ (LMPTD00000401) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CM USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CM SCANS=398 53.0395 139.0 55.0551 473.0 55.6338 109.0 57.0707 776.0 67.0551 943.0 69.0707 1040.0 70.0739 137.0 71.0863 684.0 73.0292 169.0 74.097 101.0 79.0549 294.0 80.2245 93.0 81.0706 2112.0 81.3726 94.0 82.074 220.0 83.0861 1091.0 85.1017 348.0 86.0968 153.0 90.9769 170.0 91.0548 468.0 93.0705 944.0 95.0861 2616.0 96.0894 224.0 97.1018 577.0 97.5367 598.0 102.9854 238.0 104.9809 263.0 105.0702 902.0 107.086 991.0 109.1016 1985.0 110.1048 286.0 111.1171 369.0 115.8595 102.0 119.0856 858.0 120.0886 106.0 120.9955 367.0 121.1014 1178.0 122.9915 657.0 123.1169 795.0 125.1324 159.0 126.0886 109.0 131.0855 200.0 133.1014 877.0 134.1043 204.0 135.1168 1379.0 136.1201 166.0 137.1327 273.0 145.1009 359.0 147.1168 2429.0 147.1286 120.0 148.1198 395.0 149.1325 940.0 150.1355 181.0 159.1168 280.0 160.1196 119.0 161.1324 1943.0 162.1356 354.0 163.1475 254.0 163.3172 109.0 165.1637 104.0 173.1326 234.0 174.1373 120.0 175.1482 846.0 176.1515 236.0 184.073 617.0 185.0769 193.0 187.1477 327.0 189.1642 178.0 190.1664 133.0 193.194 148.0 201.1634 264.0 203.1788 206.0 205.1949 187.0 215.1795 446.0 217.1948 145.0 219.2109 148.0 226.6754 267.0 229.1946 153.0 231.2973 117.0 243.2109 258.0 244.215 125.0 257.2252 133.0 273.2568 138.0 289.7464 102.0 349.2136 2789.0 367.2242 10000.0 369.3512 622.0 370.3551 529.0 499.607 124.0 735.5659 1600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CN PEPMASS=893.7197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:1_18:2;oxo #[M+Na]+ (LMPTD00000423) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CN USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CN SCANS=399 67.055 1746.0 67.9404 129.0 69.0671 103.0 69.0706 1496.0 70.8278 103.0 70.8311 138.0 71.0827 102.0 71.0863 1450.0 79.0506 94.0 79.0549 885.0 81.0341 142.0 81.066 145.0 81.0706 2279.0 82.0737 137.0 83.0496 136.0 83.0862 1400.0 84.0893 73.0 85.0657 77.0 85.1018 647.0 86.0969 74.0 88.1297 91.0 90.9772 721.0 91.0549 573.0 93.0704 1057.0 95.0496 129.0 95.086 2745.0 95.0921 141.0 96.089 102.0 97.065 148.0 97.1016 770.0 97.5375 351.0 99.0809 192.0 99.3031 380.0 101.0174 82.0 105.07 381.0 107.049 76.0 107.0859 665.0 109.0651 177.0 109.0945 103.0 109.1015 1308.0 110.1044 127.0 111.0806 128.0 111.1168 200.0 119.0855 322.0 121.1014 768.0 123.1171 462.0 125.0967 101.0 131.0855 149.0 133.1012 271.0 135.1169 630.0 137.1323 258.0 145.1014 79.0 147.1166 222.0 149.1323 252.0 151.1118 385.0 151.1479 87.0 157.1011 109.0 158.964 256.0 161.1322 222.0 163.1476 93.0 175.1472 121.0 179.143 419.0 184.0732 457.0 226.6799 168.0 226.9512 119.0 239.2367 98.0 265.2534 138.0 277.2164 457.0 287.197 210.0 299.2004 84.0 313.2738 193.0 317.2086 10000.0 319.2236 202.0 343.2224 158.0 357.2392 119.0 478.1199 82.0 576.5074 125.0 577.5179 534.0 578.5243 130.0 599.5009 140.0 602.5214 90.0 611.4639 2914.0 615.3987 83.0 615.4977 109.0 637.4796 3767.0 639.4966 121.0 783.4594 73.0 853.151 72.0 893.7192 7240.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CO PEPMASS=751.5626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=CE 22:6;OH,OH #[M+Na]+ (LMPTD00000402) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CO USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CO SCANS=402 55.055 874.0 57.0707 791.0 60.0564 348.0 67.0549 1175.0 69.0706 1308.0 71.0862 1228.0 79.055 868.0 81.0705 2897.0 83.0859 1320.0 83.5072 311.0 85.1014 454.0 90.9771 648.0 93.0702 1219.0 95.086 2804.0 95.4152 321.0 96.0896 303.0 97.1015 850.0 97.5357 1614.0 105.0701 1017.0 106.0735 366.0 107.0858 1353.0 109.1016 1961.0 111.1171 719.0 117.6094 307.0 119.0856 1073.0 121.1012 1027.0 123.1168 999.0 125.7554 321.0 127.8275 278.0 133.1008 1055.0 135.1168 2039.0 136.1194 480.0 137.1326 407.0 145.1012 331.0 146.9811 338.0 147.1168 2526.0 149.1324 1268.0 161.1326 2785.0 162.136 367.0 163.1481 432.0 173.1323 294.0 175.1477 967.0 187.1481 499.0 189.1634 508.0 203.1798 404.0 215.1788 376.0 227.1355 483.0 257.2258 372.0 338.6585 352.0 347.1974 1319.0 365.2085 10000.0 369.3502 1305.0 370.3541 1256.0 372.106 331.0 383.2189 8779.0 406.08 367.0 431.3372 314.0 520.413 379.0 710.3787 602.0 751.5639 4263.0 760.743 367.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CP PEPMASS=897.7525 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TG 16:0_18:0_18:2;OH #[M+Na]+ |[iso-2] (LMPTD00000424) [M+Na]+ PI=Fedorova Lab DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CP USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CP SCANS=403 67.055 6084.0 69.0707 3292.0 71.0864 3415.0 71.2792 451.0 79.0549 3783.0 79.4572 437.0 80.9488 685.0 81.0341 757.0 81.0706 7981.0 83.0862 2883.0 85.1018 1754.0 86.0968 960.0 90.9772 4935.0 91.0549 1860.0 93.0704 4141.0 95.0496 1161.0 95.086 6995.0 97.1016 2026.0 97.5321 1431.0 97.5389 1046.0 98.2163 488.0 99.2381 486.0 100.0599 508.0 101.0822 432.0 105.0702 1465.0 107.0861 3376.0 109.1016 4696.0 117.0699 505.0 119.0857 1236.0 121.1014 2153.0 123.1169 1889.0 125.2482 416.0 131.0853 727.0 133.101 1592.0 135.0809 469.0 135.117 2237.0 137.1328 833.0 139.1113 628.0 144.4419 409.0 145.1011 1010.0 147.1169 1157.0 149.1324 783.0 151.1114 1001.0 158.9642 1791.0 161.1323 491.0 166.7852 482.0 179.1432 951.0 184.0733 1855.0 185.1348 463.0 216.9224 1318.0 220.9331 505.0 226.8033 930.0 226.9512 1622.0 277.2153 1099.0 288.9213 443.0 294.9706 432.0 301.2137 1386.0 319.2253 3992.0 320.2255 643.0 321.2367 558.0 544.6396 501.0 579.5321 861.0 595.4636 438.0 597.4856 737.0 613.4849 2642.0 615.4918 476.0 619.4647 604.0 641.5082 3422.0 707.3724 428.0 897.7493 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CQ PEPMASS=1389.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 84:0; 16:0-(9-O-18:0)/16:0/16:0-(9-O-18:0) (LMPTD00000361) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CQ SCANS=4 120.2183 20.0 121.1847 17.0 147.5748 28.0 194.3714 19.0 217.0198 22.0 239.2367 35.0 247.2422 23.0 265.2527 135.0 312.4819 18.0 313.2738 143.0 339.2894 81.0 406.407 17.0 510.6278 17.0 551.5041 154.0 577.5193 10000.0 578.5207 42.0 603.5347 2251.0 833.755 163.0 859.7752 236.0 939.9074 21.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CR PEPMASS=1131.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 68:2; 18:1-(10-O-18:1)/16:0/16:0 (LMPTD00000372) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CR USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CR SCANS=6 81.0699 65.0 83.0856 44.0 95.0855 99.0 97.1012 43.0 97.1173 60.0 109.101 91.0 111.1169 14.0 120.5765 14.0 121.1015 20.0 123.1169 52.0 125.1322 20.0 135.1169 34.0 137.1327 26.0 140.8257 68.0 147.1161 14.0 149.1323 23.0 151.1479 27.0 161.1326 18.0 163.1481 28.0 165.1632 20.0 175.1484 21.0 210.7316 15.0 216.253 14.0 217.6518 33.0 221.2268 24.0 239.2368 200.0 245.227 146.0 263.2364 434.0 265.2508 16.0 301.2531 14.0 304.234 17.0 313.2732 418.0 319.2625 114.0 409.1769 14.0 528.9729 19.0 551.5032 8507.0 575.503 10000.0 576.5043 25.0 577.5179 112.0 601.516 84.0 776.9899 16.0 813.7289 81.0 831.7429 70.0 857.7665 75.0 1084.57 16.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CS PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 70:4; 18:2/16:0-(5-O-18:0)/18:2 (LMPTD00000376) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CS USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CS SCANS=8 81.0698 76.0 83.0857 33.0 93.0699 25.0 95.0856 88.0 97.1012 38.0 97.1084 9.0 103.5993 6.0 105.0697 7.0 107.0854 32.0 109.1012 56.0 111.0804 10.0 111.117 13.0 121.1011 101.0 123.1166 54.0 133.101 21.0 134.5734 7.0 135.1171 51.0 137.1324 32.0 147.1168 24.0 149.1323 52.0 149.617 8.0 149.6269 9.0 151.1481 30.0 153.1269 11.0 159.1168 7.0 161.1325 33.0 163.148 38.0 165.1637 25.0 175.1481 22.0 177.1637 23.0 189.1632 14.0 203.1798 8.0 218.042 9.0 220.7342 7.0 231.2115 9.0 235.1683 9.0 243.2104 38.0 245.2256 92.0 247.2421 114.0 257.2483 8.0 261.221 70.0 263.2096 6.0 263.2367 224.0 265.2522 149.0 283.2629 43.0 317.2468 20.0 319.2627 111.0 335.2583 23.0 337.2734 358.0 339.2891 144.0 391.2825 11.0 393.3034 7.0 507.4606 11.0 525.4609 42.0 527.4833 32.0 543.4796 41.0 555.8375 8.0 559.4719 9.0 575.5042 106.0 577.5167 28.0 599.5034 10000.0 600.5087 15.0 601.5187 2872.0 603.5348 84.0 615.5032 13.0 617.5138 173.0 755.6154 9.0 769.6489 9.0 857.7554 48.0 863.7458 89.0 881.7584 417.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CT PEPMASS=1107.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:0; 16:0-(9-O-18:0)/16:0/16:0 (LMPTD00000371) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CT USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CT SCANS=9 81.0699 22.0 83.0856 28.0 85.1013 14.0 91.7724 6.0 95.0856 44.0 97.1014 26.0 97.1186 12.0 109.1013 37.0 111.1169 17.0 121.1012 12.0 123.117 22.0 125.1328 9.0 135.1167 11.0 137.1328 13.0 141.0695 14.0 147.836 5.0 149.1328 9.0 151.1478 12.0 160.8955 6.0 179.1787 5.0 217.6307 8.0 221.2278 10.0 239.2368 173.0 247.242 36.0 257.247 79.0 265.2525 127.0 295.9938 6.0 313.2733 161.0 313.3074 10.0 330.1046 7.0 339.289 12.0 406.7701 5.0 486.11 7.0 503.4834 8.0 551.5035 8476.0 552.5064 23.0 577.519 10000.0 578.5198 32.0 628.1686 7.0 675.4257 7.0 815.7472 23.0 833.7574 187.0 859.6508 6.0 881.3893 7.0 899.9069 7.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CU PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 70:4; 16:0-(5-O-18:0)/18:2/18:2 (LMPTD00000359) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CU USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CU SCANS=11 83.0856 43.0 89.5095 42.0 95.0854 65.0 98.1149 38.0 109.1014 54.0 121.1012 66.0 123.1172 59.0 129.583 37.0 163.1476 49.0 217.8954 57.0 261.2211 75.0 263.2376 269.0 265.2525 81.0 272.1894 44.0 319.2632 100.0 337.2728 222.0 339.2899 71.0 401.5238 40.0 428.5687 45.0 525.4672 73.0 529.1487 41.0 575.5046 168.0 577.5139 55.0 599.5034 10000.0 601.5192 2014.0 603.5346 73.0 617.5109 77.0 857.7476 80.0 881.7614 327.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CV PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 70:4; 18:2/16:0-(9-O-18:0)/18:2 (LMPTD00000373) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CV USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CV SCANS=16 81.0699 107.0 83.0854 69.0 85.1012 20.0 93.0698 47.0 94.0499 15.0 95.0854 163.0 96.901 15.0 97.1011 62.0 97.1178 30.0 99.0804 20.0 107.0856 26.0 109.1013 92.0 121.101 118.0 123.1167 93.0 125.0962 17.0 133.1015 28.0 135.1171 100.0 137.1326 54.0 141.1277 21.0 147.1166 24.0 148.9448 17.0 149.1326 85.0 150.1243 54.0 150.6355 23.0 151.1482 56.0 154.8361 16.0 161.1323 38.0 163.1479 68.0 165.1635 43.0 175.1479 33.0 177.1635 34.0 179.1794 28.0 180.4115 26.0 187.1489 18.0 189.1647 25.0 201.1622 23.0 217.8888 25.0 217.9065 21.0 221.2258 23.0 223.3162 17.0 243.2108 85.0 245.2259 175.0 245.6766 16.0 247.2421 74.0 257.2474 57.0 261.2207 254.0 263.2367 366.0 265.2522 301.0 266.9532 17.0 289.2543 20.0 317.2469 64.0 317.2828 23.0 319.2626 109.0 323.9709 19.0 337.2732 225.0 339.2891 433.0 487.3768 21.0 507.4618 28.0 508.0435 21.0 525.4665 161.0 527.4802 43.0 543.4778 139.0 545.4889 24.0 575.5048 182.0 577.5204 126.0 599.5032 4737.0 601.5189 10000.0 603.4377 25.0 603.5352 496.0 615.5012 65.0 617.5156 113.0 627.523 20.0 674.9713 20.0 739.6461 20.0 769.6428 56.0 777.3039 21.0 783.6696 38.0 797.6736 27.0 857.7584 117.0 863.7482 268.0 881.7581 2208.0 934.6075 19.0 1114.3002 20.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CW PEPMASS=1105.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:1; 18:1-(5-O-16:0)/16:0/16:0 (LMPTD00000362) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CW USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CW SCANS=24 82.0758 20.0 84.5745 22.0 84.7442 20.0 95.0856 26.0 95.3943 24.0 97.1009 28.0 97.11 102.0 102.5735 26.0 135.1167 31.0 137.6215 31.0 161.7236 23.0 184.58 22.0 217.6837 28.0 219.212 31.0 221.2265 23.0 237.2218 64.0 239.2375 156.0 313.2736 279.0 457.388 28.0 549.3983 54.0 549.4877 2188.0 551.5034 10000.0 553.5209 36.0 575.5097 40.0 577.5151 123.0 678.8048 31.0 831.7515 111.0 1047.6326 27.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CX PEPMASS=1107.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:0; 16:0-(7-O-18:0)/16:0/16:0 (LMPTD00000370) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CX USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CX SCANS=25 81.0697 24.0 83.0854 23.0 85.101 20.0 95.0854 45.0 97.101 17.0 97.1091 50.0 106.4355 14.0 109.1008 41.0 113.89 15.0 121.101 18.0 123.1168 34.0 133.0101 14.0 134.7799 15.0 134.7893 15.0 135.117 20.0 137.1326 19.0 141.069 67.0 167.0515 16.0 184.2002 14.0 197.103 19.0 218.0263 30.0 232.9011 17.0 239.2366 186.0 247.242 43.0 257.2481 52.0 265.2528 172.0 273.2033 15.0 282.3493 14.0 313.2734 438.0 339.2899 18.0 483.196 21.0 504.5117 20.0 527.2061 28.0 551.5034 10000.0 552.5008 17.0 577.5188 8161.0 578.5202 20.0 695.2173 18.0 782.4277 25.0 833.7611 181.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CY PEPMASS=1105.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:1; 18:1-(9-O-16:0)/16:0/16:0 (LMPTD00000374) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CY USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CY SCANS=32 139.1081 112.0 139.1844 118.0 176.4486 128.0 210.6095 109.0 217.6027 200.0 237.2218 138.0 291.2103 128.0 292.2638 124.0 313.275 154.0 549.4877 10000.0 551.5035 8518.0 581.9182 145.0 601.923 158.0 942.0038 137.0 1094.0208 144.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000CZ PEPMASS=1078.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 64:0; 16:0-(7-O-16:0)/16:0/16:0 (LMPTD00000365) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000CZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000CZ SCANS=34 81.0698 34.0 83.0855 30.0 95.0853 33.0 97.1013 20.0 97.1089 28.0 105.3175 14.0 109.1011 20.0 111.117 15.0 121.1009 40.0 123.1167 25.0 137.1323 30.0 137.6211 64.0 151.148 15.0 188.5414 13.0 193.079 16.0 217.5602 17.0 219.2104 63.0 237.2211 180.0 239.2367 199.0 257.2474 42.0 271.4597 15.0 311.2604 17.0 313.2732 434.0 549.4875 7928.0 551.5032 10000.0 552.4988 16.0 553.5272 30.0 555.6042 18.0 557.6224 19.0 603.4578 17.0 637.1899 18.0 805.728 185.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D0 PEPMASS=1107.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:0; 16:0-(5-O-18:0)/16:0/16:0 (LMPTD00000375) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D0 SCANS=39 81.0703 20.0 83.086 18.0 95.086 44.0 97.1018 21.0 101.2017 13.0 109.1015 25.0 123.1173 24.0 140.3412 15.0 141.0704 16.0 195.2299 16.0 216.6004 15.0 217.9809 23.0 238.5614 17.0 239.2364 159.0 247.2429 21.0 265.2536 57.0 283.2638 21.0 313.2732 289.0 367.2859 23.0 428.8633 18.0 521.4769 14.0 551.5032 10000.0 552.5068 28.0 577.5185 2186.0 833.7605 90.0 1088.4041 16.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D1 PEPMASS=1107.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:0 sn1+sn2; 16:0_16:0-(5-O-18:0)_16:0 (LMPTD00000357) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D1 SCANS=43 80.2143 6.0 81.0701 25.0 83.0856 26.0 85.1014 11.0 91.6337 5.0 95.0854 34.0 97.1014 22.0 104.4881 5.0 106.5637 5.0 109.101 31.0 111.117 9.0 121.1013 24.0 123.1172 21.0 125.1328 15.0 135.1173 15.0 137.1327 16.0 149.1323 12.0 151.1484 16.0 165.1639 11.0 178.6452 6.0 178.9944 5.0 181.0441 6.0 217.8873 9.0 221.2274 10.0 239.237 191.0 247.2417 67.0 257.2465 6.0 260.6561 5.0 265.252 111.0 265.2777 9.0 268.9915 6.0 283.2628 34.0 309.459 6.0 313.2736 311.0 367.2892 11.0 551.5037 10000.0 552.505 17.0 577.519 2920.0 833.7577 68.0 904.7026 7.0 975.613 7.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D2 PEPMASS=1155.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 70:4; 16:0-(9-O-18:0)/18:2/18:2 (LMPTD00000360) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D2 SCANS=44 81.0698 125.0 83.0851 71.0 85.1006 21.0 93.0693 38.0 95.0854 191.0 97.0636 25.0 97.1006 65.0 99.0801 31.0 107.085 31.0 109.1012 137.0 111.08 24.0 111.1164 34.0 113.0957 31.0 119.0848 25.0 121.1009 86.0 123.1167 82.0 127.111 17.0 133.1004 43.0 135.1168 111.0 137.1319 44.0 141.126 22.0 147.1165 32.0 149.1322 103.0 150.1241 60.0 150.6358 19.0 151.1475 59.0 153.1261 24.0 159.1161 18.0 161.1316 51.0 163.1482 94.0 165.1627 54.0 175.1472 57.0 177.1631 42.0 179.1786 24.0 191.179 24.0 217.1954 20.0 217.917 22.0 221.2247 18.0 233.2259 23.0 235.2413 28.0 239.2362 18.0 243.2106 118.0 245.2261 210.0 247.2427 80.0 257.2475 76.0 261.2212 300.0 263.2367 544.0 265.2526 250.0 275.2338 19.0 289.2516 25.0 317.2495 94.0 319.2628 189.0 331.2642 18.0 335.2583 35.0 337.2346 31.0 337.2731 351.0 339.2893 450.0 341.1466 17.0 491.4078 21.0 507.457 24.0 515.4111 23.0 525.4659 158.0 527.481 45.0 543.4776 136.0 545.4902 49.0 559.4695 33.0 561.4884 25.0 573.4904 26.0 575.5037 222.0 577.5211 145.0 581.4965 25.0 597.4858 30.0 599.5034 7637.0 601.519 10000.0 603.536 420.0 615.5092 37.0 617.5124 123.0 627.5247 26.0 629.5518 25.0 631.4836 24.0 755.6211 21.0 769.6445 46.0 783.6846 37.0 797.6827 28.0 857.7573 141.0 863.7498 303.0 881.7587 2190.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D3 PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 70:4; 16:0-(7-O-18:0)/18:2/18:2 (LMPTD00000369) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D3 SCANS=51 81.0699 118.0 83.0855 60.0 85.1014 22.0 93.0697 37.0 95.0854 147.0 97.1012 56.0 97.1184 37.0 99.0807 19.0 107.0855 51.0 109.1012 117.0 111.0803 22.0 111.1164 27.0 113.0954 18.0 119.0855 22.0 121.101 135.0 123.1166 90.0 123.5035 15.0 125.0957 16.0 133.1009 34.0 135.1167 124.0 137.1329 35.0 147.117 37.0 149.1326 107.0 150.1248 63.0 151.1477 42.0 155.1433 16.0 159.1168 21.0 161.1324 46.0 163.1478 107.0 165.1639 56.0 175.1484 40.0 177.1632 38.0 179.1793 16.0 189.1634 28.0 201.1655 17.0 203.1802 20.0 205.1954 19.0 208.2588 17.0 217.8709 17.0 243.2101 95.0 245.2259 187.0 245.3569 17.0 246.8162 16.0 247.2423 128.0 257.2475 33.0 261.2209 250.0 263.2366 495.0 265.2525 347.0 289.2521 24.0 317.2483 48.0 319.2636 124.0 335.2586 38.0 337.2734 735.0 339.2889 321.0 345.2738 16.0 509.4719 31.0 525.4676 148.0 527.4821 65.0 543.4801 82.0 575.5042 212.0 577.5186 133.0 581.4931 38.0 587.5066 24.0 595.5418 16.0 597.4929 41.0 599.5034 10000.0 601.5188 8173.0 603.5344 260.0 613.5137 23.0 615.504 21.0 617.5124 200.0 687.546 23.0 769.6558 25.0 783.6799 28.0 797.6951 19.0 857.7562 210.0 863.7501 222.0 881.7587 1710.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D4 PEPMASS=1078.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 64:0; 16:0-(5-O-16:0)/16:0/16:0 (LMPTD00000356) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D4 SCANS=53 74.7288 107.0 97.118 352.0 118.8442 114.0 134.4204 109.0 177.6674 121.0 196.7997 110.0 217.4612 231.0 239.2376 225.0 279.2609 114.0 280.0478 124.0 292.1308 112.0 306.8968 119.0 313.2739 326.0 412.5573 123.0 536.322 118.0 549.4872 2169.0 551.5035 10000.0 916.3961 138.0 940.6796 151.0 979.6133 141.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D5 PEPMASS=1078.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 64:0; 16:0-(9-O-16:0)/16:0/16:0 (LMPTD00000363) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D5 SCANS=60 81.0698 36.0 82.1652 13.0 83.0854 36.0 95.0852 33.0 97.1009 31.0 109.101 33.0 121.1008 22.0 123.1165 19.0 135.1161 22.0 136.8679 17.0 137.1324 28.0 137.6208 52.0 145.3847 12.0 179.0685 12.0 179.0904 11.0 217.55 27.0 219.211 36.0 221.228 18.0 237.221 114.0 237.5714 13.0 239.2366 170.0 257.2473 88.0 289.5427 14.0 313.2732 160.0 376.4569 16.0 379.8479 13.0 543.509 27.0 545.5429 14.0 547.4792 40.0 549.4876 10000.0 550.4969 16.0 551.5032 8289.0 624.4036 16.0 730.6371 16.0 805.7261 176.0 884.5011 16.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D6 PEPMASS=1105.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:1; 18:1-(7-O-16:0)/16:0/16:0 (LMPTD00000358) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D6 SCANS=64 81.0699 36.0 83.0852 31.0 95.0851 33.0 97.1013 17.0 97.1092 40.0 108.7005 13.0 109.1012 31.0 111.1167 21.0 117.6013 12.0 121.1007 17.0 123.1166 33.0 135.1171 28.0 137.1324 22.0 137.6215 70.0 149.1322 17.0 197.5601 18.0 217.6146 24.0 218.2301 14.0 219.2108 44.0 221.2248 18.0 237.2211 162.0 239.2364 188.0 245.8669 11.0 265.2513 23.0 294.7241 13.0 313.2732 454.0 342.1994 15.0 547.486 18.0 549.4876 8175.0 551.5032 10000.0 575.5046 69.0 577.5165 158.0 647.5217 20.0 805.7272 27.0 831.7426 142.0 1005.5273 17.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D7 PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 70:4; 18:2/16:0-(7-O-18:0)/18:2 (LMPTD00000367) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D7 SCANS=66 81.0698 152.0 83.0856 66.0 91.0537 17.0 93.0694 38.0 95.0854 155.0 97.0644 18.0 97.1012 75.0 97.1078 20.0 99.0799 15.0 107.0848 36.0 109.1009 155.0 111.0802 28.0 111.1163 28.0 113.0953 21.0 121.101 162.0 123.1165 101.0 125.132 18.0 125.8506 13.0 131.0854 19.0 133.1007 25.0 135.1165 141.0 137.0954 16.0 137.1323 72.0 147.1162 49.0 149.1327 110.0 150.124 46.0 150.635 23.0 151.1118 18.0 151.1481 80.0 153.1267 17.0 161.1317 40.0 163.1476 90.0 165.163 61.0 175.1473 45.0 177.1627 41.0 179.1781 25.0 180.4112 19.0 182.976 14.0 189.1627 20.0 191.1788 22.0 201.1619 19.0 217.885 25.0 221.2251 22.0 243.2103 79.0 244.8245 14.0 245.2261 202.0 247.2418 250.0 249.2562 18.0 257.2463 25.0 259.2401 15.0 261.2209 192.0 263.2364 407.0 265.2522 553.0 275.234 20.0 275.6755 15.0 289.2524 19.0 317.2497 71.0 319.2622 126.0 335.2588 68.0 337.2732 727.0 339.2892 434.0 354.6966 15.0 387.3586 16.0 477.3944 18.0 501.3975 17.0 505.4331 16.0 507.458 19.0 509.4694 19.0 525.4646 152.0 527.4813 43.0 543.4762 127.0 545.4926 20.0 575.5028 196.0 577.5156 96.0 585.483 18.0 597.484 27.0 599.503 7223.0 601.5186 10000.0 603.5354 426.0 605.5384 18.0 615.5028 41.0 617.5125 299.0 769.6391 26.0 783.6664 41.0 797.6857 27.0 857.7539 135.0 863.7474 296.0 881.758 1846.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D8 PEPMASS=1105.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 66:1; 18:1-(16-O-16:0)/16:0/16:0 (LMPTD00000368) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D8 SCANS=68 81.0695 80.0 83.0851 62.0 83.6141 33.0 84.6139 35.0 95.0848 99.0 97.1008 69.0 109.1008 106.0 118.177 33.0 123.1167 68.0 128.5261 32.0 135.1162 38.0 137.1324 50.0 186.4248 34.0 186.7027 38.0 212.2099 39.0 217.6162 86.0 237.2189 43.0 239.236 197.0 247.2412 64.0 255.2308 63.0 258.243 39.0 265.2523 279.0 313.273 56.0 501.4659 328.0 519.4772 902.0 549.489 314.0 551.5034 9451.0 570.2619 43.0 575.4983 180.0 577.5186 145.0 831.7428 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000D9 PEPMASS=1133.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 68:1; 18:1-(7-O-18:0)/16:0/16:0 (LMPTD00000364) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000D9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000D9 SCANS=72 81.0699 32.0 85.4333 23.0 95.0854 56.0 97.1186 59.0 109.4449 22.0 123.1168 30.0 134.8624 28.0 137.1328 43.0 141.0693 113.0 149.1325 31.0 179.0818 30.0 194.0409 26.0 217.7781 38.0 239.2361 193.0 247.2407 61.0 265.252 233.0 283.594 27.0 313.2731 446.0 527.2072 80.0 551.5033 10000.0 577.5187 8183.0 603.5356 85.0 605.4176 46.0 797.5225 31.0 833.7639 46.0 859.7731 152.0 863.8882 36.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DA PEPMASS=1133.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=pd_lipids_all_260202_sec_updated_simplified.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB NAME=TAG EST 68:1; 18:1-(10-O-18:0)/16:0/16:0 (LMPTD00000366) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=N/A INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DA USI=mzspec:GNPS:GNPS-LIPID-MAPS-PARTIAL-SPECTRA-DB:accession:GNPS2LIB000000000DA SCANS=98 81.0699 23.0 83.0856 34.0 85.1013 22.0 89.8105 6.0 92.6884 8.0 93.0701 8.0 95.0854 57.0 97.1013 28.0 97.1173 31.0 103.4078 7.0 109.1011 50.0 111.1169 16.0 121.1012 16.0 123.1169 36.0 125.133 12.0 135.1166 13.0 137.1325 12.0 141.0691 19.0 147.8083 7.0 149.1325 10.0 151.1483 16.0 151.3519 18.0 163.1479 10.0 165.1642 11.0 217.8273 13.0 221.2268 15.0 239.2367 178.0 247.2412 39.0 265.2524 164.0 283.2653 9.0 313.2734 114.0 339.2886 11.0 379.4315 8.0 404.0672 8.0 551.5035 7775.0 577.5189 10000.0 578.5188 12.0 603.535 110.0 605.4055 9.0 667.6381 11.0 802.7089 9.0 833.759 57.0 859.7731 120.0 END IONS