BEGIN IONS TITLE=GNPS2LIB000000000DC PEPMASS=359.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Maresin 1 (LMFA04050001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 INCHIAUX=HLHYXXBCQOUTGK-FHCQLJOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DC SCANS=1 56.99 160000.0 59.03 169000.0 60.76 2447.0 65.21 5203.0 66.81 11140.0 69.03 151300.0 71.09 169300.0 72.82 1825.0 79.04 6293.0 79.86 9040.0 80.47 13500.0 81.16 133200.0 83.07 285000.0 85.07 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INCHIAUX=ALWYOLKNLLFCAY-GYROAIJESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DD SCANS=2 55.18 12670.0 56.59 4906.0 57.22 16420.0 57.92 45140.0 58.99 164600.0 61.17 6309.0 64.99 7687.0 67.14 64620.0 69.07 237200.0 71.07 86680.0 73.05 184900.0 77.02 9795.0 78.97 7094.0 81.21 45400.0 82.22 8169.0 83.03 149000.0 84.35 1986.0 85.11 28110.0 86.93 1666.0 90.64 22100.0 91.36 20950.0 93.08 274500.0 94.38 1415.0 95.08 239900.0 97.04 52310.0 98.15 12280.0 99.03 54800.0 101.03 5429.0 104.1 1162.0 105.08 92040.0 106.04 14890.0 107.07 206000.0 107.84 9585.0 108.47 10620.0 109.04 112900.0 110.66 8665.0 111.17 18960.0 112.1 3876.0 113.14 25280.0 115.17 17030.0 117.22 28680.0 119.13 191100.0 119.95 8336.0 121.17 728100.0 122.27 10950.0 123.08 126600.0 124.68 4278.0 125.23 13680.0 126.7 5537.0 127.28 11100.0 129.07 28650.0 130.91 85040.0 131.52 12060.0 132.13 3222.0 133.15 444600.0 134.14 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244.09 3554.0 248.17 15340.0 248.81 1537.0 249.85 11120.0 250.59 2538.0 252.55 2178.0 256.17 4142.0 257.04 1939.0 258.02 11420.0 258.62 5995.0 259.95 20940.0 260.6 11550.0 263.11 2056.0 266.04 23780.0 266.92 15590.0 268.19 2349000.0 269.56 317.0 271.93 2000.0 273.26 3704.0 273.94 23910.0 274.62 1583.0 275.9 19420.0 276.71 891.0 282.81 24440.0 283.79 4087.0 284.44 13690.0 286.14 611700.0 288.19 1270.0 289.6 2865.0 290.17 11050.0 292.18 1138.0 293.07 7960.0 294.26 85150.0 299.37 1738.0 300.62 5862.0 302.17 263600.0 303.12 10280.0 308.36 1217.0 308.94 664.0 310.01 14660.0 310.6 4912.0 311.16 22230.0 312.12 1098000.0 328.19 10930.0 330.18 2531000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DF PEPMASS=348.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) [M-H]- PI=Wheelock/Hagn 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259.14 3222.0 260.06 6649.0 266.08 12440.0 267.11 172500.0 268.21 2392000.0 272.41 2642.0 273.14 7604.0 273.72 10830.0 274.35 21600.0 275.89 294.0 282.65 4654.0 284.05 79940.0 284.84 7009.0 286.23 1528000.0 293.1 6027.0 294.37 38900.0 300.08 8392.0 301.16 7806.0 302.28 214200.0 303.87 18060.0 304.47 22250.0 305.73 2077.0 309.74 13000.0 310.9 65690.0 312.17 1959000.0 316.04 4399.0 320.25 14450.0 327.82 22180.0 328.72 10700.0 330.2 7295000.0 333.69 439.0 346.44 28810.0 348.2 52270000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DG PEPMASS=348.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-DiHETrE-d11 (LMFA03050034) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)5,6-EpETrE-d11 (LMFA03080026) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=VBQNSZQZRAGRIX-UAPSQRHXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DH SCANS=6 55.08 1128.0 57.08 19210.0 58.97 174700.0 59.85 2513.0 62.26 216.0 64.95 3451.0 66.83 4054.0 67.79 679.0 69.03 6092.0 70.53 5528.0 71.04 53550.0 72.38 1809.0 73.16 4864.0 76.94 1124.0 80.09 1300.0 81.03 28580.0 83.02 562000.0 84.31 18280.0 85.12 23340.0 86.72 7489.0 87.67 3081.0 90.9 1728.0 92.9 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IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-) 5-iPF2alpha-VI-(d11) (LMFA03110012) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@@H]1[C@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=RZCPXIZGLPAGEV-AOORLBIGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DI SCANS=7 55.24 4142.0 56.08 2663.0 57.01 90930.0 58.97 1082000.0 60.09 8749.0 64.94 1025.0 66.95 13770.0 68.57 13830.0 69.09 157900.0 69.99 18910.0 71.07 939400.0 72.11 23630.0 78.96 795.0 81.16 33920.0 82.21 1119.0 83.06 90880.0 83.94 7339.0 84.87 120100.0 85.89 26320.0 86.79 37130.0 88.0 2129.0 91.06 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301.03 25480.0 302.16 6386000.0 303.62 266.0 308.04 126200.0 309.09 814100.0 310.16 3144000.0 315.83 5296.0 316.43 3405.0 318.11 100800.0 318.84 6649.0 320.16 8142000.0 323.81 9671.0 325.09 7490.0 326.14 68010.0 326.91 251400.0 328.14 7620000.0 331.79 2267.0 343.91 24200.0 344.51 25220.0 346.17 19560000.0 361.81 3369.0 362.48 5509.0 364.17 78520000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DJ PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 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161200000.0 346.31 2687.0 349.22 3028.0 355.11 12790000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DK PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40,50,60 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGI2 (LMFA03010087) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 INCHIAUX=KAQKFAOMNZTLHT-OZUDYXHBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DK SCANS=9 50.1693711 42.3192977905 50.19949532 51.0532302856 50.22686847 39.1496353149 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36.2415084839 57.1785882 44.5435752869 57.99918307 37.2719650269 58.41750047 40.997543335 58.64771368 38.2770309448 59.06990763 38.7051429749 59.20036958 44.7754631042 59.2535137 46.1511573792 59.31785347 42.413105011 59.51054225 43.6913986206 59.9678338 46.0683860779 60.17309065 40.1201057434 61.14330558 43.4093093872 61.16019561 39.2193870544 61.39282991 65.0288696289 61.44794533 47.868598938 61.48214166 36.989528656 61.6566868 39.5122909546 61.66405949 42.1329040527 62.2311547 37.4266471863 62.33766787 40.7239532471 62.44747822 38.7865715027 62.78987934 38.1663742065 62.87619224 39.4115638733 63.17980928 46.7597312927 63.22177605 43.5606994629 63.40025879 39.9478607178 63.5955507 36.984249115 63.89990913 37.6937332153 63.9962577 44.8204231262 64.00398106 36.5104866028 64.00552665 42.9426651001 64.20358309 38.1446304321 64.30188347 39.5281677246 64.38342666 36.0854873657 64.54060235 36.7612190247 64.71486414 42.2720680237 65.13890647 40.3646202087 65.86091419 36.409198761 65.98678224 48.0605316162 66.19526965 42.3083152771 66.22114886 40.9527015686 66.30083719 38.2504043579 66.96860271 48.2716369629 67.08270071 47.8706970215 67.16235128 35.3494491577 67.33344185 39.3347206116 68.02558924 42.1207885742 68.22996954 36.6722679138 68.76886719 41.4309806824 69.57987497 37.4012985229 70.13989257 39.9208450317 70.14355992 34.0582771301 70.51569454 38.3320198059 70.55577244 40.8281707764 70.65578845 43.287361145 71.27373267 41.2482299805 71.38150936 38.982585907 71.44790927 40.1559448242 71.94817546 43.5823554993 72.00188718 37.3321762085 72.83998948 41.6739234924 72.96585122 43.7171440125 73.21367147 36.1865348816 73.29104147 44.6339187622 73.46266525 38.3209724426 73.48779643 42.5556335449 73.83928156 40.5031356812 73.99442285 36.2067337036 74.29854064 41.894203186 74.42129584 46.0167617798 74.46248714 37.8729553223 74.81336323 38.5514297485 74.99175742 38.3828468323 75.23806998 53.5739822388 75.43266484 36.1679954529 75.6027341 45.091999054 75.6091821 37.193572998 76.00487844 41.5789222717 76.8173823 40.7182617188 77.37592801 37.3394584656 77.47855737 39.3986167908 77.70853014 44.9951477051 77.77662869 39.5935173035 78.2394171 39.4512710571 78.75678698 39.0198326111 78.97796202 36.6818656921 79.03406105 32.7009506226 79.35879153 41.632434845 79.55246066 41.3119697571 79.67295568 36.3865699768 79.75171642 46.0409736633 79.78673612 39.5121269226 80.48955813 39.0265464783 80.55138896 46.9351272583 80.65401569 39.2536125183 81.03473244 1346.4200439453 81.17919349 39.5080986023 82.07354254 38.2665519714 82.21319432 44.2477226257 82.52782155 36.6369171143 82.58723052 41.9442138672 82.8543207 38.4129943848 83.05031466 7868.9077148438 83.24504388 41.6293067932 83.27045617 37.8638916016 83.36963153 40.1154518127 83.89020766 43.7760276794 84.01117943 43.8149414063 84.34157375 43.5243644714 84.79078488 37.9405784607 85.2226912 42.5767974854 85.43045884 46.8499183655 85.55007951 43.5997047424 85.69626056 48.1077156067 85.87439478 42.1286277771 86.06097486 42.6193771362 86.09025815 36.354724884 86.19450532 38.4526824951 86.73789498 46.7250213623 86.89461324 42.1683349609 87.04672251 43.3235321045 87.07283154 39.9945831299 87.17137724 39.9859733582 87.38742358 40.3289260864 87.40322188 39.0803375244 87.48799629 36.9867477417 87.75049296 40.7158584595 88.21119277 44.1942443848 88.34501866 39.4575424194 88.41894667 45.259513855 88.90826185 53.1030273438 89.54405799 39.4784049988 89.60810338 34.3658676147 89.77591776 40.3373641968 89.78766182 37.7983589172 90.48662697 42.2645339966 91.07852513 40.5519332886 91.10634179 39.2439804077 91.90666114 48.954826355 92.6264751 42.5642929077 92.82146857 38.9798622131 93.31412614 34.2285881042 93.63746445 35.1896972656 93.91980608 36.7148170471 94.47964044 37.7028198242 95.05030036 65.8553085327 95.52460705 37.5651435852 95.88830826 40.5512504578 97.06604221 100.3266677856 97.41860649 37.2117156982 97.79598826 42.8024291992 98.03040089 41.4929084778 98.36327976 42.7820396423 99.08169746 479.3145446777 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119.1179351807 113.3427104 44.047416687 113.5488155 40.8538970947 113.766308 37.9023399353 114.1299943 39.2994537354 115.314322 39.6217880249 116.2759407 37.3174743652 116.3745061 44.2176856995 116.8221078 47.5953369141 116.9818596 43.9005126953 117.1344895 43.9991760254 117.35483 41.7639579773 117.4342732 40.7119026184 117.6240652 39.06798172 118.5247644 46.0721740723 118.5620343 48.0530929565 118.5971927 37.7554168701 119.0754832 37.8849182129 119.5025381 39.2373046875 119.618042 39.7798080444 119.8200145 36.6004714966 119.9667515 37.4826774597 120.0582688 97.3641815186 120.1617063 44.3063926697 121.0660564 72.9073867798 121.2846552 43.8574028015 121.5598287 41.6317558289 121.9760413 42.4522743225 123.0816655 328.8550415039 123.3600756 45.8827209473 123.3707246 38.65234375 124.54395 39.2546081543 124.9956959 39.5383987427 125.0608312 151.5346679688 125.6398763 41.2498550415 125.648914 42.0439147949 126.7040428 39.1553535461 128.5126729 39.0912399292 129.5495877 42.0504646301 130.0788601 37.6278076172 130.4431792 50.5223350525 131.6136779 40.9418334961 132.5879312 35.6807670593 132.6907619 41.1119422913 133.0658526 83.8528137207 135.4601498 35.6491889954 136.5902797 39.8213653564 136.7999214 40.5387039185 138.4308862 41.092880249 141.9107939 52.220451355 142.4730111 41.1396713257 143.071558 643.4818725586 144.8336457 38.8609352112 144.9125223 43.4219894409 145.157147 34.8794555664 146.074407 42.766418457 146.0942439 40.3473472595 146.216945 37.5335693359 146.3775008 38.9113388062 146.3849321 36.4742126465 147.2777749 39.3209838867 147.4185301 40.5486068726 147.4794592 39.8778991699 147.4936715 36.8705711365 147.55071 39.3469352722 148.6084989 37.1738624573 148.943913 37.1070175171 149.645959 39.5033035278 149.8503025 39.5232925415 151.1131844 168.0514221191 154.6469521 40.9895019531 155.8903022 40.1175041199 155.9994382 39.392250061 156.7989784 37.3914756775 157.3258075 38.0723266602 158.8953031 52.3043937683 160.0572423 39.9290771484 160.0895904 102.2153091431 160.350613 37.0194816589 161.2784198 41.0772438049 161.4282336 44.1278419495 161.973295 37.3904953003 162.0513557 53.6956329346 162.707841 40.3766059875 163.1131823 900.9042358398 164.3943288 47.6281585693 165.5234812 35.8818473816 165.9294469 45.8553123474 166.1674484 41.5420379639 166.5318062 40.0894889832 167.1630074 40.9270172119 167.6984055 40.2216529846 167.9403667 42.8347434998 170.6835517 44.7811050415 170.7701708 39.0854072571 171.1183854 42.2236366272 173.0033776 39.5415840149 173.0138809 40.5400352478 173.8059212 44.6560211182 174.3383011 40.6016464233 176.8472208 36.3872489929 179.5346315 37.6593208313 179.8623436 41.2788925171 180.6566127 46.2336959839 183.4054016 39.3469924927 183.6997407 45.6032218933 183.9071767 41.7777290344 184.0675046 36.374420166 184.7071942 41.9437065125 187.149339 5884.7939453125 187.5629226 39.7941818237 189.1286783 1808.4742431641 190.0249413 38.8123893738 192.3635731 42.8528900146 193.6388832 37.3450584412 193.8831099 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43.9273986816 235.0622398 40.2326011658 236.7311294 36.4267959595 238.1998845 38.7551002502 239.6318646 38.1899223328 240.0571949 39.9553031921 241.4462773 36.9766311646 242.1410016 36.4632339478 245.191344 1706.4766845703 249.8380533 46.446937561 250.7774416 41.8430976868 251.1284377 47.6107711792 252.439975 39.5802459717 252.8276687 40.2547340393 254.3939046 40.5031356812 254.5134289 44.8911056519 255.3623403 39.592010498 257.1944222 43.9343032837 257.2533881 44.2566070557 259.5472952 40.3031349182 260.3365023 37.9145965576 260.8466483 40.4623794556 262.8456463 44.557636261 263.0357746 42.4611663818 263.3613502 43.6504707336 263.5848206 38.4842224121 264.2178278 42.7674293518 265.5088111 38.1466789246 266.6872729 42.1050605774 266.872596 35.9714241028 270.0763892 50.4010047913 271.2070991 1358.1871337891 271.3919172 38.4678955078 271.4789525 40.5154342651 273.5208106 36.8654251099 273.5268007 37.0026512146 274.3519637 41.4174079895 274.8790377 39.2764854431 275.0511995 37.5912704468 276.2878072 40.9992904663 276.6439443 40.4656410217 277.3790178 39.9406394958 277.7738389 36.4733505249 280.7769333 42.7552490234 288.6370476 41.412902832 290.6881076 38.9114837646 290.9484534 54.6586799622 297.5487868 39.0918807983 297.913159 39.9073410034 298.6389453 40.8815422058 301.7392285 39.9794235229 302.0826846 38.3122520447 303.6845504 40.4056167603 304.8116551 44.2552375793 307.3890416 42.2096290588 308.87914 45.7420463562 309.1079401 40.6572532654 313.7824918 41.7222709656 315.1969784 449.9381713867 323.2872457 48.7181358337 324.4421706 46.2531585693 330.0486643 40.6801567078 330.2755188 41.4278373718 330.6365705 39.2001419067 331.6671941 41.5794219971 332.4359743 53.0235939026 336.6463537 46.6134262085 342.6468435 38.7238426208 342.8241891 44.1605377197 343.3855096 43.8068847656 346.8457845 39.0195503235 349.067043 39.7806282043 351.217339 74.6132354736 357.6659942 41.295753479 357.8092687 44.7179031372 358.0461347 45.7686271667 361.8775207 43.4865760803 365.8234554 36.970615387 366.3147209 42.6775665283 368.6117798 59.7984313965 368.6533425 37.7223854065 372.8615726 41.340637207 374.0794847 37.1237220764 375.8637945 76.1895904541 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DL PEPMASS=330.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=DBWQSCSXHFNTMO-BCEMLEMNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DL SCANS=10 55.21 4405.0 56.81 9617.0 58.01 4526.0 58.98 98900.0 65.13 325.0 66.93 19400.0 67.46 2360.0 69.01 991900.0 70.29 10610.0 71.09 16650.0 72.32 1509.0 80.05 3328.0 80.87 17660.0 82.06 12390.0 83.04 26320.0 84.33 407.0 85.1 42720.0 85.94 4308.0 88.12 3099.0 90.28 302.0 90.99 4207.0 91.73 3587.0 92.52 810.0 93.04 13870.0 94.98 50790.0 95.76 4981.0 97.11 13400.0 98.24 5328.0 100.34 1622.0 101.21 630.0 101.79 563.0 104.98 29660.0 107.03 37420.0 107.77 11180.0 108.4 785.0 109.03 126000.0 111.04 330300.0 112.4 3088.0 113.64 1846.0 114.9 170.0 117.02 30540.0 118.39 8123.0 119.2 4414.0 120.93 24890.0 121.7 456.0 123.12 791200.0 124.31 21690.0 125.03 69640.0 125.78 2033.0 127.08 786200.0 128.38 9764.0 131.22 4426.0 132.85 2861.0 133.43 2638.0 134.12 49700.0 135.15 18220.0 136.96 60990.0 138.0 1560.0 139.03 185000.0 140.26 5156.0 141.0 3306.0 142.32 1979.0 146.04 3223.0 146.94 5469.0 147.92 26330.0 148.74 101400.0 149.27 2601.0 149.79 10160.0 150.41 2103.0 151.0 15010.0 152.21 4994.0 152.96 6643.0 153.67 1731.0 155.01 858900.0 157.12 3789.0 158.1 3984.0 159.03 6088.0 160.25 1830.0 161.15 10550.0 162.22 309600.0 163.4 9163.0 164.85 9907.0 165.77 13860.0 167.07 587400.0 168.17 45270.0 169.13 15950.0 170.59 1509.0 171.11 33220.0 171.68 6638.0 172.21 77600.0 173.09 9764.0 174.14 687100.0 175.23 3291.0 176.18 21140.0 178.99 1141.0 181.04 19830.0 182.62 4968.0 183.16 5450.0 184.01 26820.0 184.67 6440.0 185.91 6360.0 186.91 5009.0 188.18 66870.0 189.1 6033.0 190.15 577500.0 191.92 2771.0 193.42 4622.0 194.95 11380.0 197.47 5722.0 199.12 212.0 199.82 5168.0 200.35 6768.0 201.11 1453.0 202.34 87500.0 203.12 10150.0 203.91 42880.0 204.54 10300.0 206.35 7128.0 208.69 3793.0 213.02 6193.0 214.22 361900.0 216.34 8972.0 218.09 35970.0 218.66 4083.0 219.32 2920.0 220.15 13460.0 222.15 1367.0 223.76 835.0 225.15 560.0 226.37 13440.0 227.59 5194.0 228.26 10290.0 230.21 22030.0 231.01 3135.0 232.26 105100.0 233.64 4517.0 234.46 4033.0 239.2 1915.0 239.74 4651.0 240.27 91730.0 242.16 19530.0 244.15 7635.0 247.81 4340.0 251.01 5472.0 252.74 1252.0 256.5 1727.0 257.14 5980.0 258.2 27060.0 260.32 9645.0 266.17 4467.0 267.05 5679.0 268.17 1105000.0 269.83 12340.0 270.52 2969.0 273.3 1995.0 274.09 2917.0 275.38 1097.0 276.17 7304.0 283.78 756.0 284.47 11100.0 286.15 264100.0 286.85 3608.0 288.77 4609.0 290.14 1362.0 292.34 5552.0 294.2 36260.0 300.2 2314.0 301.16 899.0 302.12 60060.0 302.7 357.0 307.27 1335.0 308.94 242.0 310.73 6827.0 312.13 429400.0 314.18 2062.0 330.22 881900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DM PEPMASS=348.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-DiHETrE-d11 (LMFA03050035) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=DCJBINATHQHPKO-BCEMLEMNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DM SCANS=11 54.52 3767.0 55.05 14350.0 56.01 387.0 56.95 78770.0 58.03 600200.0 59.01 453600.0 60.09 1045.0 60.99 85540.0 62.27 5430.0 65.73 3202.0 67.0 49410.0 67.53 3787.0 68.11 1215.0 69.06 803000.0 70.16 672.0 71.02 270000.0 71.8 5061.0 73.05 3594000.0 74.09 156700.0 75.27 8495.0 77.16 3239.0 78.98 465.0 79.57 6703.0 80.13 8944.0 80.93 52130.0 82.39 15080.0 83.14 309300.0 84.05 12400.0 85.06 218500.0 85.98 5128.0 87.04 71010.0 87.92 8526.0 88.89 661.0 90.8 9923.0 92.57 8545.0 93.15 85080.0 93.7 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21180.0 160.24 22540.0 160.86 28400.0 162.19 1850000.0 163.25 81290.0 165.16 67700.0 165.95 31960.0 167.07 3130000.0 168.31 177600.0 169.19 83970.0 170.29 5646.0 170.93 111900.0 171.7 203000.0 172.63 78920.0 173.26 22980.0 174.16 1113000.0 175.2 118.0 176.23 125800.0 176.94 14170.0 178.48 7804.0 179.28 4451.0 180.41 5734.0 181.07 48130.0 182.15 10520.0 183.09 137900.0 183.91 46910.0 185.04 13300000.0 186.26 111300.0 187.3 33400.0 188.18 142300.0 188.96 39200.0 190.17 2026000.0 191.21 4583.0 192.18 1289000.0 193.63 3206.0 195.03 14770.0 195.97 26340.0 197.25 8976.0 198.05 20980.0 198.87 32920.0 200.11 67210.0 200.96 87420.0 201.49 5964.0 202.23 806600.0 203.45 119600.0 204.28 82750.0 204.96 11920.0 206.04 63830.0 207.92 12410.0 208.75 13180.0 209.92 34680.0 210.56 9790.0 211.2 9851.0 212.31 9620.0 213.18 32800.0 214.14 531800.0 214.65 11090.0 216.41 10520.0 217.0 4404.0 217.6 2224.0 218.4 154100.0 219.06 13920.0 220.2 1697000.0 221.33 6940.0 222.22 7882.0 224.41 5839.0 225.38 2626.0 226.19 23800.0 227.35 423.0 228.14 9889.0 228.79 18760.0 230.27 107000.0 230.92 10770.0 232.24 350200.0 233.2 8236.0 234.12 36630.0 234.92 6498.0 236.18 95050.0 236.73 3630.0 240.23 123800.0 240.81 1908.0 242.17 8343.0 246.51 1148.0 247.54 670.0 248.15 9271.0 249.18 24770.0 250.36 8152.0 251.85 8969.0 253.47 151.0 255.53 1254.0 256.33 3991.0 257.17 7005.0 258.18 48190.0 260.27 7365.0 260.9 381.0 264.28 2855.0 267.1 93050.0 268.19 3619000.0 270.24 24150.0 272.08 6829.0 273.8 3363.0 274.39 25600.0 274.96 1450.0 276.13 7479.0 276.68 1027.0 282.45 3054.0 283.16 11250.0 284.12 131200.0 286.2 2310000.0 292.17 3376.0 292.8 13490.0 294.15 17010.0 297.01 268.0 301.0 9839.0 302.17 548900.0 304.16 188500.0 306.56 2490.0 309.79 6434.0 311.0 30530.0 312.17 2532000.0 314.95 441.0 318.53 835.0 320.36 22990.0 325.96 3419.0 327.15 3577.0 328.98 25010.0 330.18 13290000.0 346.18 69360.0 348.19 64010000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DN PEPMASS=296.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-Oxo-ODE-d3 (LMFA02000454) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])C(=O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D INCHIAUX=JHXAZBBVQSRKJR-POQBIENVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DN SCANS=12 53.44 2938.0 55.15 6689.0 55.86 4496.0 56.95 390800.0 57.99 1646000.0 59.01 1108000.0 60.1 53920.0 65.97 1891.0 66.96 6620.0 67.73 4273.0 68.43 1181.0 68.95 20050.0 69.91 20780.0 70.98 73450.0 71.59 3330.0 72.17 27500.0 73.01 9776.0 76.11 988.0 77.1 1170.0 79.87 10910.0 80.42 577.0 80.99 58260.0 81.7 6755.0 82.22 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226.44 766.0 228.13 4721.0 232.51 2836.0 233.32 12630.0 234.27 18060.0 238.21 937.0 238.76 680.0 242.22 1400.0 246.15 1648.0 247.14 2045.0 248.9 11780.0 249.68 398.0 250.2 24070.0 252.13 556700.0 253.32 5670.0 254.25 4935.0 258.03 189.0 259.04 9568.0 260.01 1467.0 265.67 194.0 267.11 1264.0 274.96 1117.0 276.6 1736.0 277.13 28960.0 278.03 87350.0 294.16 3648.0 296.1 3504000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DO PEPMASS=296.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-Oxo-ODE-d3 (LMFA02000455) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])C(=O)CCCCCCCC(=O)O)=C(\[2H])CCCCC INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/i6D,8D,14D INCHIAUX=LUZSWWYKKLTDHU-NWDBFPNJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DO SCANS=13 54.91 610.0 56.64 15330.0 57.31 35030.0 58.26 6798.0 58.96 7188.0 60.6 702.0 65.57 4742.0 67.99 301.0 68.98 7973.0 70.2 5493.0 70.82 504.0 71.56 7970.0 72.24 10620.0 73.03 2960.0 79.53 2142.0 80.23 13900.0 81.07 7828.0 81.83 13240.0 83.31 8874.0 84.17 5521.0 85.08 3608.0 85.9 2139.0 86.48 1327.0 91.22 2167.0 93.15 1045.0 94.05 9665.0 95.01 24670.0 95.93 9527.0 97.01 169100.0 98.28 22710.0 99.24 1445.0 100.04 1697.0 106.67 2046.0 107.58 1453.0 108.19 9799.0 108.92 3282.0 111.13 4035.0 112.03 1487.0 112.69 1139.0 114.19 7207.0 116.77 2036.0 120.08 488.0 122.58 6722.0 123.1 123600.0 124.03 29100.0 125.13 392800.0 126.13 157800.0 127.35 20720.0 128.35 7791.0 129.01 2999.0 134.89 685.0 137.98 2323.0 139.0 3898.0 140.0 4377.0 140.62 11930.0 141.25 40860.0 142.05 89930.0 142.96 42400.0 143.89 12260.0 144.45 1152.0 149.05 1100.0 150.01 63220.0 151.05 196600.0 152.04 52580.0 153.06 6734.0 154.01 12150.0 155.15 4770.0 160.01 5151.0 162.2 4262.0 163.0 4114.0 164.12 4420.0 165.89 12200.0 166.92 26530.0 167.83 32420.0 168.5 36780.0 169.19 8913.0 170.32 23150.0 172.15 1610.0 173.83 3494.0 177.57 12620.0 178.94 32730.0 179.9 625.0 181.22 1768.0 182.32 4855.0 183.53 633.0 184.96 143100.0 186.11 786100.0 187.1 266400.0 188.29 19360.0 189.78 880.0 192.91 3279.0 194.01 3343.0 194.53 1881.0 197.05 72060.0 198.1 193300.0 199.12 74620.0 200.23 7037.0 209.64 1878.0 210.17 3600.0 211.1 18090.0 212.08 8970.0 213.15 19490.0 215.27 6623.0 222.02 3766.0 225.19 3242.0 227.02 2866.0 232.69 1070.0 234.68 4958.0 236.96 813.0 240.05 5026.0 250.08 629.0 252.16 36120.0 255.72 2889.0 258.92 3357.0 259.54 8207.0 268.21 1705.0 276.6 1137.0 277.12 6292.0 277.9 3711.0 278.52 8736.0 292.63 3846.0 296.13 1287000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DP PEPMASS=371.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB2-d4 (LMFA03030011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)O[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1/i5D2,8D2 INCHIAUX=KJYIVXDPWBUJBQ-DDHOZZTNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DP SCANS=14 55.78 411.0 56.6 2349.0 57.21 108700.0 58.25 45590.0 58.99 361000.0 60.07 125400.0 61.06 671.0 64.83 5897.0 65.58 1062.0 66.4 1806.0 67.07 4774.0 68.09 15820.0 69.03 65520.0 70.08 115600.0 71.22 47480.0 71.75 4361.0 72.32 13980.0 73.04 85660.0 74.89 551.0 76.99 2750.0 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551500.0 200.17 20650.0 201.0 22080.0 202.02 32080.0 203.1 90320.0 203.79 21550.0 204.31 103700.0 204.92 37510.0 205.57 72550.0 206.27 50790.0 207.14 10350.0 208.0 308500.0 209.11 8558000.0 210.18 73580.0 211.09 1059000.0 213.07 732300.0 215.03 53510.0 215.99 47900.0 217.19 289900.0 217.93 17000.0 218.46 416.0 219.11 29940.0 220.05 38100.0 220.6 15530.0 221.33 86560.0 222.22 5151.0 224.09 19470.0 225.91 8036.0 227.04 116700.0 228.2 2004.0 230.11 73100.0 231.22 109200.0 232.23 12230.0 233.07 29580.0 233.97 73930.0 235.16 288700.0 236.28 46650.0 237.11 136200.0 238.2 12940.0 239.09 83430.0 239.77 14500.0 241.89 6087.0 243.02 1147.0 244.13 22280.0 245.08 220300.0 246.15 3740000.0 247.2 12340000.0 248.28 34020.0 249.14 1384000.0 250.52 3636.0 252.14 3548.0 252.97 370900.0 254.0 9641.0 255.03 107300.0 256.7 10060.0 257.2 48210.0 260.15 6829.0 260.91 1049.0 262.1 23140.0 263.07 185400.0 264.07 260200.0 265.16 5025000.0 267.14 669600.0 270.99 8533.0 272.0 193300.0 273.03 352700.0 274.05 5278.0 274.94 49420.0 275.6 6627.0 276.21 3801.0 277.07 6605.0 277.6 774.0 278.82 7779.0 280.57 4325.0 281.94 58240.0 283.13 2684000.0 287.59 1689.0 288.19 9010.0 288.99 93330.0 290.06 1139000.0 291.12 7959000.0 292.16 65220.0 293.1 9355000.0 296.72 2028.0 297.57 4624.0 298.26 11870.0 299.16 59700.0 301.05 173000.0 301.58 7383.0 306.03 31310.0 307.04 240800.0 307.89 113900.0 309.12 37980000.0 311.1 851400.0 314.13 6671.0 314.89 4827.0 315.92 86880.0 317.08 430000.0 317.74 2010.0 322.34 1400.0 323.34 2895.0 325.47 3102.0 327.06 277800.0 329.18 78840.0 333.84 113500.0 335.07 5612000.0 342.92 3678.0 351.86 122300.0 353.1 18830000.0 362.8 4376.0 371.1 26370000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DQ PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCCCCC(=O)O)=C(\[2H])CC1([2H])OC1([2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D INCHIAUX=CCPPLLJZDQAOHD-LZHWIENRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DQ SCANS=15 54.87 2176.0 57.63 19060.0 58.17 4858.0 58.99 147400.0 59.92 9485.0 60.54 2804.0 67.8 1621.0 68.39 659.0 70.19 2163.0 70.93 3282.0 71.96 2491.0 72.84 1293.0 74.1 12240.0 74.92 1004.0 81.03 11730.0 81.93 6041.0 83.11 33070.0 83.92 19370.0 85.61 11720.0 86.29 2605.0 87.0 4087.0 88.77 1608.0 89.33 1205.0 93.66 2132.0 95.1 6097.0 96.18 2443.0 96.88 68020.0 97.49 34250.0 98.5 10500.0 100.08 100500.0 103.37 1764.0 104.92 6950.0 107.26 1311.0 109.13 12120.0 109.96 4253.0 110.59 8585.0 111.23 6571.0 111.97 11610.0 112.98 96790.0 114.13 324600.0 115.11 188900.0 116.28 4534.0 119.8 4784.0 122.26 554.0 123.88 4939.0 124.49 3619.0 126.02 5442.0 127.22 6652.0 128.03 12320.0 129.64 9961.0 130.45 7859.0 131.1 29600.0 132.1 10390.0 133.79 101.0 137.36 4287.0 138.22 2742.0 139.55 1350.0 140.18 3594.0 140.91 4618.0 141.42 4497.0 142.05 1338.0 143.64 4695.0 151.54 1677.0 152.24 4987.0 155.87 2209.0 158.39 1313.0 160.96 544.0 162.1 2892.0 164.0 11610.0 165.0 19630.0 166.43 5094.0 167.17 14180.0 167.77 4989.0 168.53 4656.0 169.25 1926.0 170.11 10640.0 171.88 3990.0 176.01 9948.0 177.55 5829.0 178.1 8379.0 178.94 50200.0 180.04 310900.0 181.2 24270.0 182.05 256400.0 183.06 342500.0 184.04 130300.0 185.09 1015000.0 186.24 44330.0 191.48 2654.0 193.67 916.0 194.6 1342.0 195.78 3132.0 196.92 112300.0 198.07 5653000.0 199.26 31860.0 200.02 4798.0 206.06 6623.0 206.9 3342.0 208.26 21590.0 209.86 5148.0 212.57 2167.0 213.92 11080.0 214.54 13920.0 229.17 7816.0 231.07 2558.0 232.47 1781.0 235.77 4415.0 236.3 38650.0 237.22 80220.0 238.48 4822.0 240.78 3885.0 243.37 9427.0 244.2 5789.0 244.78 1441.0 250.97 823.0 251.87 5360.0 253.24 4875.0 254.56 955.0 255.23 122000.0 256.91 3330.0 260.51 1795.0 261.27 1980.0 261.89 30730.0 262.57 9818.0 263.08 78670.0 264.31 425.0 266.93 4720.0 271.09 50610.0 276.87 5830.0 277.84 15720.0 280.1 1799000.0 281.1 4537000.0 295.15 3442.0 296.2 78500.0 297.48 439.0 299.12 10790000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DR PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12,13 diHOME-(d4) (LMFA02000234) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCCCCC(=O)O)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCC INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/i8D,11D,16D,17D INCHIAUX=CQSLTKIXAJTQGA-LZHWIENRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DR SCANS=16 57.04 3023.0 58.1 2685.0 58.62 13040.0 59.35 6354.0 59.99 219800.0 61.09 71180.0 68.18 3649.0 73.04 4397.0 75.16 240.0 76.01 2183.0 76.75 3201.0 80.75 1053.0 81.39 1273.0 84.09 5996.0 85.75 3559.0 87.34 1380.0 89.08 2695.0 93.12 4476.0 93.77 486.0 94.7 7210.0 96.98 99520.0 97.93 13780.0 98.85 24230.0 100.06 1361000.0 101.9 13380.0 103.2 148000.0 104.24 8295.0 109.48 3911.0 110.85 6920.0 111.62 1099.0 112.16 7876.0 113.06 98620.0 114.08 41750.0 115.04 54680.0 116.42 7617.0 125.35 476.0 125.92 8673.0 127.04 18010.0 128.04 489500.0 129.1 33470.0 129.94 97590.0 131.11 7853000.0 132.22 100800.0 133.05 3996.0 136.42 6031.0 142.61 799.0 156.33 3283.0 163.64 1900.0 166.02 1993.0 171.8 9597.0 177.96 906.0 180.11 36950.0 181.94 55000.0 182.92 16590.0 183.81 133500.0 185.07 20620000.0 186.24 609200.0 195.99 5299.0 196.89 96880.0 198.1 2583000.0 200.03 5653.0 206.25 982.0 208.5 8660.0 214.18 12970.0 216.05 201300.0 220.93 3612.0 221.73 2644.0 227.4 7181.0 233.69 6509.0 236.18 13730.0 238.0 3529.0 241.06 362.0 243.06 3594.0 243.79 1287.0 244.68 5953.0 245.28 20590.0 247.12 3837.0 248.95 9024.0 250.75 116.0 253.97 7032.0 254.59 1915.0 255.36 14200.0 257.33 2288.0 258.87 3242.0 262.17 6813.0 262.99 14560.0 270.37 5144.0 271.17 6689.0 273.11 2278.0 277.94 7456.0 278.87 50060.0 280.11 1074000.0 281.07 1509000.0 294.56 4875.0 295.22 5311.0 296.03 15500.0 297.94 146000.0 299.1 9253000.0 311.71 1308.0 313.05 3175.0 314.14 268600.0 315.26 11320.0 317.14 54750000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DS PEPMASS=357.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD1-d4 (LMFA03010248) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(CCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 INCHIAUX=CIMMACURCPXICP-VRXRJXMLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DS SCANS=17 95.29 1873.0 96.59 4512.0 112.66 4711.0 113.48 394.0 114.95 14830.0 118.19 1694.0 122.77 385.0 123.35 838.0 124.17 1529.0 129.32 8067.0 137.12 15740.0 145.28 4519.0 147.07 1350.0 149.8 5667.0 151.2 2212.0 153.24 1245.0 156.04 556.0 167.14 6766.0 168.65 5157.0 174.78 4354.0 177.31 4635.0 178.84 2530.0 180.55 12060.0 181.27 5864.0 189.02 4882.0 193.25 2211.0 194.92 8129.0 197.62 5369.0 199.12 572.0 201.07 2256.0 203.11 4618.0 204.76 5706.0 205.5 9031.0 209.35 3025.0 211.03 3404.0 214.07 2164.0 217.33 11270.0 220.9 4106.0 224.87 5428.0 226.7 3753.0 228.9 17720.0 230.9 7538.0 233.28 27300.0 235.03 2678.0 236.91 1646.0 239.12 2053000.0 241.11 14060.0 243.19 10000.0 247.36 1414.0 248.7 23690.0 249.2 2886.0 252.82 24470.0 255.22 2144.0 257.15 207800.0 258.55 2956.0 259.11 4222.0 261.18 3716.0 262.92 4537.0 264.8 357.0 266.92 2152.0 269.14 15840.0 269.99 4853.0 270.64 13610.0 272.51 12560.0 273.08 38460.0 274.5 5197.0 275.31 8822.0 277.1 161200.0 277.64 10640.0 279.18 1581.0 281.09 1066.0 282.59 688.0 285.01 2031.0 287.34 4596.0 288.56 15590.0 290.78 2623.0 292.81 32720.0 296.88 102900.0 298.43 467.0 299.09 14550.0 303.45 4208.0 304.99 797.0 308.8 10750.0 310.79 1648.0 313.04 4833.0 316.96 65640.0 318.51 2770.0 319.27 19810.0 321.12 6667000.0 329.26 2044.0 336.95 101100.0 339.13 1230000.0 353.2 2999.0 357.01 497900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DT PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13S-HODE-(d4) (LMFA02000236) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/i7D,9D,15D,17D INCHIAUX=HNICUWMFWZBIFP-QEYKCUBVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DT SCANS=18 54.8 512.0 56.76 6205.0 57.82 44580.0 58.98 322000.0 60.17 22360.0 65.98 603.0 67.02 924.0 68.2 4643.0 68.88 8397.0 69.99 1334.0 71.01 31510.0 72.04 4610.0 72.73 675.0 73.25 12720.0 73.97 1815.0 74.64 265.0 77.09 3682.0 79.14 544.0 79.91 3854.0 80.99 11160.0 81.84 4427.0 82.96 115300.0 84.17 53960.0 85.21 7061.0 85.96 24010.0 87.75 1314.0 88.37 6609.0 89.01 6011.0 92.92 5735.0 95.74 4149.0 97.06 230100.0 98.2 30750.0 98.89 2389.0 100.01 228000.0 101.08 10240.0 102.14 2620.0 102.92 958.0 103.54 5658.0 106.35 1556.0 106.97 1494.0 107.9 2377.0 108.9 16040.0 110.15 21070.0 111.98 10360.0 112.91 78620.0 114.05 1070000.0 115.25 390400.0 116.15 42460.0 123.17 3827.0 124.13 42710.0 124.67 544.0 125.19 34220.0 126.14 46430.0 127.11 29710.0 127.95 7212.0 130.19 5300.0 133.51 3807.0 136.01 14240.0 137.46 799.0 138.18 2751.0 138.85 15820.0 140.3 2713.0 141.13 8991.0 146.68 3005.0 149.29 8661.0 151.73 14380.0 153.39 22740.0 154.35 33910.0 156.04 12630.0 159.28 6882.0 160.14 8587.0 160.98 18880.0 161.97 31880.0 162.86 11480.0 163.84 5614.0 165.17 11750.0 166.02 8497.0 166.88 36100.0 167.87 1739.0 170.15 16640.0 171.06 23440.0 172.12 178600.0 175.62 2664.0 176.2 4165.0 177.13 20870.0 178.12 27340.0 178.91 86910.0 180.06 785300.0 180.99 81000.0 182.07 1062000.0 183.21 1248000.0 184.21 227800.0 190.08 967.0 191.89 2570.0 193.73 21830.0 196.06 4077.0 196.86 160400.0 198.08 32200000.0 199.27 6747.0 200.29 20310.0 201.2 25620.0 202.98 8712.0 204.99 1347.0 206.05 3558.0 207.05 10560.0 208.15 25220.0 208.68 2053.0 209.27 61140.0 211.31 4372.0 211.94 290.0 214.46 4609.0 215.57 1680.0 221.06 14680.0 222.96 7847.0 224.17 3194.0 225.14 4482.0 226.13 8304.0 228.42 27290.0 229.32 5174.0 231.43 1450.0 235.02 13960.0 236.11 220600.0 237.23 464000.0 242.26 2952.0 243.57 9255.0 248.11 2895.0 249.48 923.0 250.83 7075.0 252.13 33900.0 253.0 2493.0 254.15 520.0 255.14 448400.0 260.18 11260.0 260.86 14720.0 261.42 6345.0 262.17 140200.0 263.19 205500.0 264.01 568.0 265.53 1983.0 267.31 334.0 268.42 5176.0 271.1 29910.0 271.61 2062.0 273.02 1469.0 277.06 31990.0 277.95 81770.0 278.91 138400.0 280.1 11660000.0 281.1 22900000.0 283.95 296.0 294.71 2007.0 296.14 194200.0 297.01 8214.0 299.12 88710000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DU PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C=CC(=O)/C1=C/C=C/CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 INCHIAUX=VHRUMKCAEVRUBK-NSTSLKHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DU SCANS=19 56.7 5763.0 57.67 6311.0 59.01 106900.0 60.04 128300.0 66.03 16570.0 67.02 36460.0 68.16 32560.0 69.2 16400.0 70.09 14530.0 71.34 4616.0 72.29 2829.0 72.9 49500.0 75.38 1420.0 75.9 1087.0 78.18 1944.0 79.34 6534.0 80.09 14420.0 80.91 32860.0 81.89 43670.0 83.04 73020.0 84.04 99090.0 84.97 34440.0 85.99 65320.0 86.99 111800.0 88.14 14180.0 89.59 11470.0 90.88 5509.0 91.94 3468.0 93.05 11480.0 93.93 7847.0 94.93 173300.0 96.04 403600.0 97.18 247800.0 98.07 128500.0 98.99 48470.0 99.92 17800.0 101.2 13880.0 102.0 10660.0 103.4 2167.0 104.13 29850.0 105.05 66130.0 106.06 22200.0 107.01 74840.0 107.59 5280.0 108.14 78310.0 108.99 180100.0 110.06 243500.0 111.11 137200.0 112.12 22620.0 113.8 21790.0 114.78 46250.0 115.68 42740.0 116.35 1565.0 117.08 66060.0 118.11 3448.0 118.89 43290.0 119.42 8820.0 120.07 23870.0 121.13 181400.0 122.08 168900.0 122.62 8830.0 123.19 125900.0 123.99 65350.0 124.58 5597.0 125.14 77100.0 126.1 10280.0 127.06 13480.0 127.64 2245.0 128.28 13950.0 129.25 48390.0 130.23 5476.0 131.14 35230.0 131.94 8187.0 133.16 22500.0 134.05 55510.0 135.0 35990.0 135.53 1876.0 136.2 44760.0 137.13 41170.0 138.02 10830.0 139.09 10550.0 140.05 2426.0 142.01 825.0 143.33 712.0 144.99 34190.0 145.93 57960.0 146.91 71740.0 148.12 88070.0 149.14 54050.0 149.93 42100.0 150.68 1289.0 151.29 67240.0 152.17 70110.0 152.98 21150.0 155.1 5922.0 155.8 1509.0 156.48 2692.0 157.12 1398.0 159.04 73790.0 160.07 498600.0 161.05 757900.0 162.02 246800.0 163.09 588300.0 164.19 581400.0 165.13 377700.0 166.11 324900.0 167.1 160700.0 169.32 33670.0 171.75 1345.0 172.79 30150.0 173.9 48170.0 175.01 233100.0 176.11 215500.0 177.13 448400.0 178.19 89880.0 179.14 157200.0 180.23 34030.0 181.04 53720.0 182.89 25400.0 183.46 289.0 183.98 3676.0 185.1 5756.0 185.96 25370.0 187.09 60090.0 188.02 40470.0 189.09 378600.0 189.61 39330.0 190.21 260300.0 191.05 119000.0 192.0 201000.0 192.57 11880.0 193.14 154300.0 194.16 14740.0 195.05 95180.0 196.15 21230.0 197.35 8311.0 198.53 2163.0 199.27 3882.0 200.2 53240.0 201.18 75870.0 201.86 12860.0 203.08 3412000.0 204.12 676200.0 205.2 258000.0 206.24 188500.0 207.16 66300.0 208.56 10110.0 209.33 10450.0 210.03 30820.0 211.2 43540.0 213.1 284300.0 214.3 1766.0 216.01 171800.0 216.92 128700.0 218.13 1624000.0 219.12 1679000.0 220.22 56280.0 221.15 325800.0 222.07 50110.0 223.0 66760.0 223.55 6362.0 225.14 42530.0 226.06 7951.0 227.04 11590.0 227.63 6220.0 228.31 4548.0 229.04 103300.0 230.06 218300.0 231.09 359800.0 232.23 405300.0 233.25 112900.0 234.15 15360.0 235.87 9238.0 237.79 2376.0 239.82 3767.0 241.68 13250.0 242.89 7525.0 244.03 73000.0 245.11 1140000.0 246.21 46940.0 246.94 159000.0 247.93 29310.0 248.5 3917.0 249.09 147700.0 250.86 20070.0 253.95 12390.0 256.01 139000.0 257.1 891200.0 258.17 80470.0 258.95 71870.0 260.15 75400.0 262.01 4695.0 262.74 22520.0 263.33 1093.0 272.07 97140.0 273.16 415000.0 275.12 241400000.0 277.09 11220.0 282.1 18270.0 283.13 90210.0 285.26 11780.0 286.64 691.0 288.72 6222.0 291.06 20180.0 299.91 129600.0 301.08 3788000.0 302.79 678.0 303.37 8555.0 304.03 2674.0 317.09 80990.0 319.11 140300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DV PEPMASS=357.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha-d4 (LMFA03110353) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-FLRLWOSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DV SCANS=20 56.99 44710.0 58.34 2182.0 58.9 112100.0 59.93 86550.0 60.45 2909.0 61.27 2474.0 64.92 1949.0 67.64 3687.0 69.01 29140.0 69.95 74730.0 71.04 538800.0 72.09 40260.0 73.06 57300.0 76.35 502.0 78.84 70.0 80.04 821.0 80.73 5165.0 81.36 20010.0 81.9 6258.0 82.42 5887.0 83.14 197500.0 84.13 40900.0 85.05 72000.0 86.01 136700.0 87.01 85030.0 87.89 3946.0 88.48 13660.0 89.15 1517.0 89.96 12720.0 90.95 18200.0 91.57 6716.0 92.18 23560.0 94.0 42150.0 94.64 2466.0 95.2 46200.0 96.12 26220.0 96.77 38570.0 97.46 106100.0 98.23 22450.0 99.08 273300.0 100.11 31380.0 101.1 86290.0 103.49 6433.0 104.29 2069.0 104.9 14540.0 105.54 3385.0 106.13 24610.0 107.06 51560.0 108.19 25990.0 109.14 86250.0 110.27 53100.0 110.99 22260.0 112.11 872300.0 113.11 739600.0 114.45 82660.0 115.19 30800.0 115.94 4697.0 116.78 17360.0 117.79 25030.0 118.43 1142.0 119.14 20960.0 120.04 124700.0 121.12 266000.0 121.67 4700.0 122.23 50690.0 123.16 86800.0 124.23 57010.0 125.15 59610.0 126.08 16900.0 127.14 86580.0 128.22 60780.0 129.17 62370.0 130.29 5193.0 131.18 27230.0 132.43 14050.0 133.23 12430.0 134.1 15370.0 135.09 65410.0 136.48 26860.0 137.4 29230.0 138.16 173300.0 139.18 346600.0 140.12 14830.0 140.67 28140.0 141.37 8327.0 141.91 838.0 142.51 2940.0 143.03 20120.0 143.71 5552.0 144.95 5891.0 146.15 31730.0 147.23 60150.0 148.18 7075.0 149.06 47770.0 150.04 169700.0 150.65 8977.0 151.15 144700.0 152.29 49630.0 153.11 72210.0 154.16 66670.0 155.2 25790.0 156.13 12820.0 157.06 26680.0 157.88 10810.0 158.71 1488.0 159.25 11090.0 160.85 7811.0 161.85 46550.0 162.87 79900.0 163.45 22310.0 163.99 96480.0 165.17 228700.0 166.17 40630.0 167.07 98910.0 168.05 251800.0 169.11 1422000.0 171.07 24710.0 171.76 9282.0 172.72 11430.0 173.39 72440.0 175.11 2742000.0 176.18 341400.0 177.11 1788000.0 179.09 75200.0 180.03 47700.0 181.04 150800.0 181.78 2622.0 183.08 279000.0 184.02 6568.0 185.14 887300.0 185.79 63960.0 186.49 22450.0 187.05 161400.0 187.63 16440.0 188.82 16270.0 190.36 13230.0 191.13 88070.0 191.94 53090.0 192.46 2811.0 193.03 149600.0 194.06 1178000.0 195.09 2634000.0 196.12 9917.0 197.1 4407000.0 199.08 97730.0 199.74 14750.0 200.25 2460.0 201.04 81440.0 202.13 152200.0 203.04 518400.0 203.86 10740.0 205.19 72790.0 206.15 24750.0 207.2 87740.0 208.07 16440.0 209.14 41330.0 210.13 32140.0 211.18 241400.0 211.93 139600.0 213.11 2754000.0 214.54 4005.0 215.2 24440.0 216.77 19220.0 217.53 18610.0 218.87 51090.0 219.99 534200.0 221.1 3190000.0 222.19 22870.0 223.14 768000.0 224.21 6691.0 225.16 965900.0 227.06 15020.0 228.17 30840.0 229.13 48930.0 229.98 6039.0 230.56 19750.0 231.43 33480.0 232.16 120400.0 233.09 307700.0 233.94 6686.0 235.29 16020.0 236.0 8228.0 237.05 11060.0 237.96 79750.0 239.11 3104000.0 241.01 6714.0 241.57 6672.0 242.27 11110.0 244.11 1208.0 244.95 10510.0 245.96 19960.0 246.61 6779.0 247.2 96950.0 248.07 27930.0 249.21 164700.0 250.06 191700.0 251.18 4932000.0 252.24 4042.0 253.33 1322.0 255.93 7264.0 257.16 807400.0 258.13 542900.0 259.2 2741000.0 260.37 8415.0 261.33 14260.0 263.2 3896.0 263.8 13140.0 265.11 166200.0 266.07 176.0 267.16 1747000.0 268.09 10910.0 269.09 472300.0 272.25 5266.0 273.96 25210.0 275.07 129100.0 276.06 425400.0 277.14 4924000.0 279.21 25370.0 283.15 74800.0 284.02 27790.0 285.12 767800.0 286.14 5342.0 289.9 894.0 292.15 30470.0 293.15 599000.0 293.95 310700.0 295.12 9518000.0 301.12 44340.0 301.92 202900.0 303.13 4381000.0 304.75 5283.0 310.04 1577.0 310.68 5693.0 311.21 55420.0 311.9 144200.0 313.13 12360000.0 317.66 3011.0 319.01 75800.0 319.9 69000.0 321.13 4365000.0 324.93 397.0 328.72 3.0 336.18 12690.0 337.71 6816.0 339.15 4047000.0 349.68 1966.0 357.16 143100000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DW PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)9(10)-EpOME-d4 (LMFA02000457) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])CC1([2H])OC1([2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-/i7D,10D,16D,17D INCHIAUX=FBUKMFOXMZRGRB-LRVICGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DW SCANS=21 54.95 2433.0 55.93 1007.0 56.67 6627.0 57.78 26170.0 58.98 426900.0 60.02 27410.0 61.15 2925.0 67.16 899.0 68.25 5573.0 69.56 5571.0 70.21 1544.0 71.02 41880.0 71.76 261.0 74.06 1686.0 75.26 2587.0 76.69 6957.0 79.84 3435.0 80.4 1527.0 81.06 13270.0 82.21 2338.0 83.01 154800.0 84.11 60640.0 84.99 12980.0 85.84 4754.0 87.01 10370.0 87.85 7651.0 89.03 3268.0 95.17 13390.0 95.73 3168.0 96.31 21310.0 96.93 91140.0 97.78 29580.0 98.29 2740.0 99.02 32380.0 99.66 1163.0 100.21 19010.0 101.04 18480.0 101.79 1414.0 103.18 1056.0 106.7 2998.0 107.32 1768.0 107.96 1403.0 109.84 24970.0 110.78 10430.0 111.56 26060.0 112.4 16870.0 113.23 9607.0 114.07 27190.0 114.86 9560.0 115.37 200.0 116.23 781.0 120.12 4729.0 121.89 1961.0 123.12 23900.0 124.0 16330.0 125.04 439500.0 126.13 1338000.0 127.28 44870.0 128.14 221000.0 130.01 7596.0 133.9 9007.0 135.14 902.0 136.07 4173.0 137.0 7480.0 138.06 18390.0 139.04 24020.0 139.6 1566.0 140.27 23120.0 141.09 113100.0 142.08 232100.0 143.16 279000.0 144.23 83200.0 149.03 15060.0 149.91 8820.0 151.69 24670.0 152.26 22630.0 153.11 163500.0 154.12 266600.0 156.02 193600.0 157.07 203900.0 157.88 4624.0 158.49 46410.0 159.23 16580.0 159.89 5082.0 160.83 1813.0 161.76 1941.0 162.92 11800.0 163.85 5302.0 165.21 205.0 165.97 50170.0 168.0 6296.0 168.93 14580.0 169.94 11540.0 170.9 641400.0 172.04 43460000.0 173.16 950000.0 176.22 8351.0 177.83 5594.0 178.65 7904.0 180.01 20450.0 181.23 15860.0 182.16 70920.0 183.01 88770.0 183.86 100900.0 185.05 2642000.0 186.2 105000.0 187.06 197800.0 188.07 17390.0 188.68 3606.0 189.48 4523.0 190.16 7770.0 192.01 14840.0 193.02 22580.0 193.69 4583.0 194.53 3189.0 196.15 1546.0 198.23 32990.0 199.19 24640.0 199.78 6070.0 203.84 8715.0 206.01 39860.0 207.15 41670.0 208.12 75800.0 208.72 5155.0 209.24 117500.0 212.48 6101.0 213.01 2224.0 214.27 1813.0 217.35 5496.0 221.28 1686.0 221.81 19430.0 222.35 2360.0 223.05 10810.0 224.11 11240.0 224.94 11680.0 225.5 628.0 229.15 3168.0 233.62 6922.0 235.55 6175.0 236.07 238900.0 237.15 736700.0 239.44 3038.0 243.22 8083.0 244.13 25980.0 245.17 9397.0 246.22 777.0 251.93 8252.0 252.45 2638.0 253.06 42490.0 254.11 5654.0 255.13 263200.0 260.15 2287.0 261.02 28010.0 262.09 255000.0 263.09 575400.0 264.24 13300.0 265.27 2765.0 266.79 288.0 268.66 4456.0 271.17 126200.0 275.8 4447.0 277.09 66560.0 277.91 137900.0 278.82 169900.0 280.06 13330000.0 281.1 42520000.0 282.95 1542.0 294.93 5752.0 296.11 265500.0 297.2 20990.0 299.11 20290000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DX PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-diHOME-(d4) (LMFA02000235) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D INCHIAUX=XEBKSQSGNGRGDW-LRVICGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DX SCANS=22 57.07 3612.0 58.11 41300.0 59.95 6518.0 60.96 2302.0 69.03 8040.0 71.15 8236.0 73.05 5071.0 74.41 10720.0 75.0 3082.0 79.84 1764.0 81.11 1623.0 82.92 5985.0 87.42 5937.0 88.31 6539.0 89.4 693.0 92.72 3092.0 94.85 10890.0 96.85 16160.0 97.93 2610.0 98.7 428.0 105.35 253.0 110.55 1984.0 111.66 816.0 112.32 13190.0 114.59 1381.0 120.47 9332.0 121.82 6854.0 123.66 9446.0 125.17 167700.0 126.08 240300.0 127.17 102900.0 128.16 245900.0 129.08 192400.0 136.09 4369.0 136.87 3968.0 138.16 60220.0 139.29 52740.0 140.24 69850.0 141.11 105600.0 142.22 18000.0 143.04 28030.0 144.13 43940.0 145.24 9603.0 147.84 1778.0 149.79 439.0 154.07 19880.0 155.02 9361.0 156.04 316700.0 157.13 293700.0 158.16 11360.0 159.04 162200.0 160.29 2380.0 163.95 4361.0 164.93 20480.0 166.07 418700.0 167.07 151000.0 169.95 21560.0 170.82 24810.0 172.05 2647000.0 173.24 30890.0 177.33 1595.0 181.33 6757.0 183.92 106500.0 184.98 155900.0 185.54 7004.0 186.09 12740.0 186.73 9946.0 190.46 1501.0 198.99 3453.0 199.94 162500.0 200.89 116700.0 201.83 797400.0 203.05 19010000.0 204.19 320600.0 223.1 536.0 224.83 3144.0 225.42 1500.0 230.46 3974.0 236.46 17380.0 247.08 2358.0 251.34 2973.0 251.89 6126.0 253.96 1176.0 254.8 6933.0 259.35 32.0 261.02 2360.0 261.99 4497.0 263.12 10890.0 267.37 861.0 271.22 5371.0 278.4 6142.0 278.98 85360.0 280.07 703400.0 281.09 2174000.0 285.31 5641.0 293.8 1835.0 295.4 11170.0 296.09 5129.0 297.82 62740.0 299.09 2915000.0 306.7 1582.0 312.89 2945.0 314.1 112100.0 315.31 3685.0 317.12 34670000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000DY PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S-HODE-d4 (LMFA02000231) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCCCCC(=O)O)=C(\[2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/i6D,8D,14D,17D INCHIAUX=NPDSHTNEKLQQIJ-VKLCZNAWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000DY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000DY SCANS=23 56.91 5636.0 57.8 11260.0 59.01 165300.0 59.98 15190.0 65.21 687.0 67.18 4545.0 67.98 2045.0 70.47 1050.0 70.98 21320.0 73.13 926.0 74.73 1411.0 82.03 7041.0 82.95 46420.0 84.02 45980.0 85.35 4186.0 87.08 14940.0 88.2 3291.0 90.62 465.0 91.88 2539.0 94.65 14700.0 95.24 3698.0 95.84 7476.0 96.94 85390.0 98.01 17110.0 99.33 17890.0 100.04 6084.0 100.59 332.0 106.43 2474.0 107.99 3029.0 109.04 3080.0 109.93 8748.0 110.89 3472.0 112.46 7986.0 113.23 18670.0 114.28 3392.0 115.23 19130.0 119.45 538.0 120.88 4273.0 123.05 1112.0 123.8 8346.0 125.05 120900.0 126.08 2121000.0 127.19 31030.0 128.16 113700.0 129.01 6684.0 134.31 665.0 136.83 14940.0 138.05 423.0 139.94 8566.0 142.05 180700.0 143.17 248800.0 144.15 40000.0 146.13 2342.0 147.79 4364.0 149.61 1650.0 150.25 12440.0 151.64 34860.0 152.26 11850.0 153.1 121100.0 154.11 176400.0 159.16 41.0 159.86 6165.0 160.71 3347.0 162.2 4784.0 163.78 12110.0 164.44 4279.0 165.02 8963.0 165.62 1996.0 166.27 1815.0 168.1 8266.0 169.94 23580.0 170.87 83330.0 172.04 48300000.0 173.18 76670.0 173.99 2665.0 178.34 16500.0 180.0 374.0 180.81 2044.0 182.18 61760.0 183.18 129100.0 186.02 146600.0 186.67 12920.0 187.19 56510.0 192.08 7164.0 193.0 23600.0 193.95 26450.0 195.86 4044.0 198.02 44890.0 198.82 3387.0 202.92 4126.0 203.97 1413.0 206.98 26150.0 207.64 1716.0 208.17 27440.0 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(LMFA03140014) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C/[C@H](O)CC)=C(\[2H])C[C@@H](O)/C=C/C=C/C([2H])=C(/[2H])[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1/i5D,7D,9D,13D INCHIAUX=AOPOCGPBAIARAV-VUOMCXAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000E4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000E4 SCANS=31 56.58 3380.0 57.5 14830.0 58.57 32480.0 59.08 466700.0 59.98 99500.0 61.03 3480.0 65.02 47290.0 65.63 27040.0 66.26 40960.0 67.04 35260.0 67.63 2159.0 68.55 25620.0 69.12 268700.0 69.91 67670.0 71.02 665700.0 72.2 27080.0 81.17 4614.0 82.09 60510.0 83.08 90820.0 84.05 65460.0 85.02 71670.0 85.93 24190.0 87.19 8783.0 88.42 2313.0 90.77 7222.0 91.47 4402.0 92.15 129800.0 93.06 100900.0 94.15 147300.0 95.07 43640.0 96.01 54670.0 97.13 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234.59 39520.0 235.36 1383.0 236.02 19840.0 237.02 8901.0 238.4 24920.0 239.19 2088.0 240.28 3490.0 244.25 57390.0 245.09 2387.0 247.14 547.0 247.93 7745.0 252.51 975.0 253.05 24320.0 254.27 48890.0 254.99 2506.0 256.02 17940.0 256.89 11260.0 258.18 17220.0 258.89 34560.0 260.0 3454.0 261.95 26020.0 262.9 28710.0 263.77 6220.0 265.59 2088.0 267.86 1566.0 268.76 20750.0 269.33 9304.0 269.9 8251.0 271.02 6713.0 271.74 100600.0 272.45 108400.0 273.23 134500.0 273.97 5577.0 275.87 44090.0 277.05 99710.0 277.62 3280.0 278.94 5124.0 279.54 904.0 281.03 2762.0 288.03 15540.0 289.62 6665.0 290.18 27590.0 291.0 127700.0 291.61 5286.0 294.07 7174.0 294.94 458600.0 295.45 47470.0 296.94 9484.0 297.65 6828.0 298.25 44280.0 298.99 9195.0 303.58 2951.0 305.13 2273.0 308.93 4314.0 310.62 12480.0 312.1 2530.0 312.81 7680.0 313.32 5502.0 314.2 6831.0 314.97 26470.0 315.59 12210.0 316.2 107400.0 317.15 128900.0 333.16 15490.0 334.06 232500.0 335.07 540400.0 344.9 4888.0 353.14 2776000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000E5 PEPMASS=373.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2-d4 (LMFA03030010) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 INCHIAUX=XNRNNGPBEPRNAR-LCGOHBJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000E5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000E5 SCANS=32 58.36 1945.0 58.86 1333.0 59.76 4063.0 60.27 7462.0 68.98 3124.0 70.52 2003.0 71.31 1603.0 74.97 294.0 77.01 2431.0 84.37 7379.0 93.12 718.0 94.81 3395.0 96.71 964.0 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202.84 1278.0 204.93 245.0 205.53 5067.0 210.08 12100.0 211.07 75770.0 211.6 881.0 214.61 3482.0 218.56 4438.0 219.21 8674.0 221.03 38980.0 221.66 5526.0 223.17 113300.0 235.97 4530.0 236.72 1502.0 237.27 49940.0 238.18 8623.0 239.18 103700.0 240.9 3795.0 244.69 1707.0 245.22 12690.0 246.92 10510.0 248.02 14050.0 249.48 11740.0 251.18 3739.0 252.08 7160.0 255.27 4759.0 257.07 50980.0 261.37 4186.0 264.91 6316.0 266.98 36840.0 267.61 17420.0 268.45 2456.0 274.44 2955.0 275.18 55010.0 281.14 17410.0 283.12 82060.0 284.91 3462.0 289.33 7759.0 291.68 19020.0 293.1 2701000.0 294.92 12220.0 298.95 15070.0 300.57 12360.0 301.1 109600.0 308.65 10270.0 311.05 1045000.0 318.12 5424.0 319.12 500300.0 329.1 996200.0 331.01 2439.0 335.06 3429.0 337.15 356300.0 355.08 51940.0 357.18 3453.0 373.12 1091000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000E6 PEPMASS=302.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)10-hydroxy-12Z-octadecenoic acid-d5 (LMFA02000458) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])CCC/C=C\CC(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-/i1D3,2D2 INCHIAUX=WVYIZGMCLSGZGG-PJKSMEJXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000E6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000E6 SCANS=33 55.1 4994.0 56.99 4727.0 58.6 1753.0 59.16 2157.0 69.1 619.0 70.18 217.0 74.94 361.0 78.84 1533.0 80.98 1322.0 82.14 1128.0 96.8 3956.0 97.4 1604.0 98.35 870.0 100.55 1099.0 101.26 697.0 111.06 16990.0 111.87 1015.0 114.06 5629.0 116.11 58500.0 117.64 1097.0 118.92 1962.0 123.1 26290.0 130.31 3362.0 132.11 7043.0 133.8 6066.0 134.77 517.0 137.16 5759.0 138.6 5728.0 139.13 177400.0 141.07 437600.0 142.18 11060.0 144.17 32900.0 145.12 2743.0 145.8 3198.0 149.28 2272.0 149.98 1829.0 153.78 2411.0 155.1 15850.0 157.32 7442.0 160.07 15300.0 165.25 10860.0 167.07 1010000.0 168.18 394.0 168.7 6695.0 169.46 1718.0 171.22 1314.0 172.11 988.0 174.25 5355.0 175.42 3643.0 177.44 5054.0 178.0 3144.0 179.58 3196.0 180.14 246.0 181.19 1653.0 183.0 74930.0 185.05 169400000.0 186.29 73630.0 195.66 7553.0 197.5 1430.0 198.23 3396.0 206.38 6302.0 210.25 4144.0 211.92 1978.0 214.97 5263.0 218.24 2066.0 220.15 548.0 226.34 317.0 227.35 1731.0 229.9 2200.0 235.86 1041.0 237.7 1895.0 248.16 5317.0 254.05 819.0 256.16 47370.0 257.8 2283.0 258.33 18520.0 263.65 838.0 264.32 7296.0 266.07 179900.0 266.69 4751.0 272.12 1263.0 273.29 446.0 281.5 3238.0 284.14 13530000.0 292.82 1751.0 300.16 1253000.0 302.15 284600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000E7 PEPMASS=300.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-oxo-12Z-octadecenoic acid-d5 (LMFA02000459) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])CCC/C=C\CC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-/i1D3,2D2 INCHIAUX=IEQLMTRAAYQDSD-PJKSMEJXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000E7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000E7 SCANS=34 52.69 930.0 56.96 310000.0 59.08 3691.0 60.15 1194.0 69.03 29370.0 71.02 62810.0 80.06 48780.0 81.14 14160.0 82.95 25120.0 85.07 2677.0 85.65 590.0 86.17 10630.0 87.02 1165.0 88.03 14830.0 89.81 3143.0 93.16 2580.0 94.72 18080.0 95.44 4592.0 96.29 808.0 97.1 16680.0 98.81 5564.0 101.68 1801.0 102.26 23680.0 104.16 9596.0 105.1 902.0 106.03 1375.0 109.04 12230.0 111.02 299100.0 114.1 21510.0 115.11 337.0 115.97 7587.0 116.6 5631.0 117.78 6860.0 118.44 8465.0 123.03 11510.0 124.23 7582.0 125.04 2212.0 125.86 1028.0 126.92 63110.0 130.49 3487.0 131.25 884.0 132.04 3661.0 132.59 1451.0 135.53 893.0 136.05 2553.0 137.1 103000.0 139.11 8044000.0 140.87 40910.0 142.12 3855000.0 144.16 108900.0 146.36 901.0 147.3 566.0 148.07 3536.0 149.85 1047.0 151.02 7605.0 152.15 4634.0 153.05 21910.0 153.57 2970.0 155.1 2692000.0 156.25 12540.0 156.85 846.0 158.14 409400.0 160.1 295800.0 162.8 1351.0 163.42 9867.0 165.08 6282000.0 166.19 6967.0 167.14 212400.0 167.98 3276.0 169.89 27110.0 170.77 3329.0 171.96 35420.0 173.81 3683.0 174.38 8093.0 175.58 4342.0 177.59 2340.0 178.86 10810.0 179.5 1098.0 181.06 146400.0 182.11 3619.0 183.03 105500.0 185.08 112300.0 186.2 13230.0 188.09 2074.0 188.69 229.0 192.96 8762.0 193.73 2529.0 194.53 3338.0 199.07 1196000.0 200.14 10620.0 202.04 26970.0 203.54 1804.0 207.06 9120.0 208.05 5363.0 210.52 6517.0 211.14 120500.0 214.21 606.0 219.61 3895.0 220.2 9235.0 222.03 2500.0 225.17 30910.0 225.93 1617.0 226.64 1425.0 228.23 52390.0 232.78 617.0 234.6 349.0 236.05 10580.0 237.04 1323.0 238.17 33310.0 239.03 9063.0 240.15 228600.0 248.37 5113.0 254.1 124900.0 254.69 1965.0 256.17 6224000.0 258.11 108900.0 261.5 1695.0 264.16 243200.0 266.45 238.0 272.06 25570.0 282.11 3185000.0 295.85 1775.0 297.73 9544.0 298.34 30000.0 300.13 437600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000E8 PEPMASS=298.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-HOTrE-d5 (LMFA02000488) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\CC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/i1D3,2D2 INCHIAUX=KLLGGGQNRTVBSU-TVADRFPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000E8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000E8 SCANS=35 52.99 2732.0 54.95 10180.0 56.98 152800.0 57.99 51290.0 58.98 566300.0 60.07 4020.0 67.05 6228.0 69.01 83610.0 71.08 265600.0 72.05 13280.0 74.12 14800.0 75.08 2378.0 79.83 4584.0 80.4 24490.0 81.1 41630.0 82.97 176400.0 83.75 1217.0 84.99 191000.0 85.89 3759.0 86.61 12040.0 87.74 5076.0 89.65 826.0 90.3 22990.0 90.94 2272.0 92.57 6293.0 93.09 54680.0 93.92 9120.0 95.03 75470.0 95.85 3642.0 97.1 153800.0 97.92 3571.0 98.51 3637.0 99.3 126500.0 100.07 339600.0 101.17 5152.0 102.14 228300.0 103.64 1747.0 104.28 11470.0 105.92 5956.0 107.02 50540.0 107.95 10360.0 109.02 247400.0 110.23 3227.0 111.16 51980.0 112.75 38490.0 114.08 19520.0 115.14 10670.0 116.07 936600.0 118.14 1248000.0 119.26 4155.0 120.09 6722.0 121.23 25990.0 123.04 110700.0 124.42 5924.0 125.25 116100.0 125.89 1802.0 126.48 56530.0 127.39 36450.0 128.17 90380.0 129.53 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IONS BEGIN IONS TITLE=GNPS2LIB000000000E9 PEPMASS=322.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HEPE-d5 (LMFA03070062) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1/i1D3,2D2 INCHIAUX=WLKCSMCLEKGITB-SUTOMXFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000E9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000E9 SCANS=36 55.1 10280.0 56.89 2556.0 57.9 5239.0 58.49 1751.0 58.99 186200.0 60.43 2304.0 65.02 3793.0 67.08 33570.0 68.15 3559.0 69.06 24940.0 70.04 2110.0 71.08 27370.0 79.22 5339.0 80.02 402.0 80.67 3168.0 81.21 14920.0 82.12 8998.0 83.09 59280.0 84.12 6387.0 85.16 2161.0 86.41 7551.0 90.88 18690.0 93.0 224600.0 94.01 6077.0 94.89 49740.0 96.08 3898.0 96.97 43880.0 97.48 594.0 98.18 3548.0 99.17 8100.0 99.98 43510.0 100.81 4395.0 101.99 168800.0 105.09 43180.0 105.92 2875.0 107.1 376500.0 108.06 20280.0 108.68 6910.0 109.25 14350.0 110.11 3907.0 111.3 15300.0 112.46 23740.0 113.11 4965.0 114.12 78400.0 115.11 8687.0 116.06 413800.0 117.17 53570.0 117.91 13400.0 118.44 2072.0 118.96 77090.0 120.01 5102.0 121.09 1117000.0 122.42 6489.0 123.27 30980.0 124.4 4396.0 125.13 3100.0 126.12 129900.0 127.37 14970.0 128.18 27260.0 129.16 12140.0 130.01 4547.0 130.98 38010.0 133.12 129000.0 134.1 6538.0 135.11 32380.0 137.2 11880.0 138.3 12680.0 138.96 3020.0 140.13 124400.0 141.35 17940.0 142.07 94030.0 143.11 71800.0 143.76 4774.0 144.74 15040.0 145.36 3889.0 146.04 5178.0 147.14 403300.0 148.06 2758.0 149.05 104900.0 150.14 2462.0 150.85 11780.0 152.25 130300.0 152.96 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8504.0 226.01 11140.0 226.85 3445.0 229.01 108200.0 229.79 13570.0 230.56 10300.0 231.27 1433.0 232.07 23340.0 232.68 3263.0 233.49 2057.0 236.16 2992.0 239.15 3643.0 239.8 489.0 241.62 2201.0 243.35 536.0 244.08 10630.0 247.07 591300.0 248.11 429400.0 250.02 8404.0 250.71 9961.0 252.13 2489.0 254.02 8836.0 256.86 4696.0 257.96 3372.0 258.55 1724.0 260.13 2668000.0 263.52 527.0 265.26 2205.0 265.91 2329.0 268.1 7295.0 275.97 8833.0 276.73 1423.0 278.09 241800.0 279.7 1513.0 282.32 1537.0 286.13 57490.0 287.45 2206.0 292.42 2269.0 294.21 9455.0 300.82 1830.0 301.8 3478.0 302.95 14360.0 304.13 828200.0 319.95 13670.0 320.76 1769.0 322.1 1219000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EA PEPMASS=348.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17S-HDHA-d5 (LMFA04000108) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1/i1D3,2D2 INCHIAUX=SWTYBBUBEPPYCX-AKDROTNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EA SCANS=37 54.95 5450.0 57.02 8636.0 57.64 2163.0 58.35 2018.0 58.94 138200.0 65.11 23430.0 66.47 4620.0 67.08 91430.0 68.26 7306.0 69.01 75370.0 70.22 2570.0 71.13 46100.0 72.78 2350.0 73.45 9424.0 74.14 11610.0 76.26 2075.0 77.32 1238.0 78.9 5762.0 79.44 154.0 81.03 88700.0 81.92 8372.0 82.58 9346.0 83.13 51140.0 84.15 11440.0 84.96 16240.0 85.67 1349.0 90.66 9088.0 91.18 61310.0 91.97 2683.0 93.04 230500.0 94.12 5554.0 94.95 123200.0 95.56 19250.0 96.66 6292.0 97.29 21300.0 98.12 3706.0 99.17 19180.0 100.11 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310.26 7022.0 311.27 2801.0 311.89 24510.0 312.55 7721.0 316.18 2818.0 318.49 3961.0 319.86 2457.0 320.45 2584.0 325.13 2120.0 325.76 1539.0 326.44 3379.0 327.77 24740.0 328.65 1496.0 329.22 17980.0 330.1 594300.0 345.54 1742.0 346.25 199.0 348.14 1193000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EB PEPMASS=316.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-OH-9(10)-EpOME-d5 (LMFA02000489) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(=C(/[2H])C1([2H])OC1([2H])CCCCCCCC(=O)O)C([2H])(O)CCCCC INCHI=InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/i13D,14D,15D,16D,17D INCHIAUX=BWLQUNFALXKBSJ-MNMJVTTJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EB SCANS=38 55.19 1094.0 56.63 3869.0 57.33 3315.0 58.54 6085.0 66.92 2492.0 69.1 2852.0 71.02 6773.0 79.89 386.0 81.51 5549.0 82.99 17950.0 85.23 1273.0 86.17 2037.0 87.12 16520.0 94.67 311.0 95.54 2058.0 96.65 1197.0 97.45 2378.0 98.27 708.0 99.3 5032.0 101.08 2215.0 102.08 14840.0 104.05 19690.0 106.02 1263.0 108.86 6839.0 110.86 2861.0 113.25 1932.0 113.88 372.0 114.52 370.0 116.61 1764.0 118.06 221900.0 123.18 2708.0 124.96 12500.0 126.01 49900.0 126.61 1186.0 127.27 10360.0 129.62 252.0 132.19 14720.0 134.98 3256.0 136.88 19110.0 137.48 1622.0 138.69 1400.0 139.42 3885.0 141.75 3760.0 142.39 10850.0 144.14 915400.0 145.82 3034.0 146.81 1523.0 149.06 13410.0 150.84 2798.0 153.03 42990.0 153.65 1701.0 154.32 5429.0 155.11 64880.0 156.15 23740.0 158.02 6378.0 158.87 1558.0 159.72 296.0 160.38 7999.0 163.08 5592.0 164.87 14510.0 165.47 2443.0 167.01 60020.0 169.93 21010.0 171.07 1299000.0 172.38 4630.0 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296.12 96350.0 299.45 942.0 300.06 4577.0 303.1 22470.0 304.08 1737000.0 306.08 62990.0 309.05 114000.0 310.65 1611.0 312.08 1411000.0 315.78 4508.0 319.92 71960.0 322.12 8258000.0 324.03 10900.0 324.97 5594.0 327.08 4541000.0 328.71 6709.0 332.98 1620.0 334.38 8481.0 338.08 49450000.0 340.04 1982.0 340.78 6670.0 347.13 116300.0 350.69 4160.0 352.98 3196.0 356.1 21520000.0 365.46 5708.0 373.33 6162.0 374.71 7399.0 377.15 5774.0 378.88 16190.0 381.16 76580.0 383.47 6631.0 387.04 3553.0 391.26 1478.0 399.06 4320.0 425.04 13820000.0 435.87 3370.0 443.04 7707000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EF PEPMASS=356.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4-d5 (LMFA03040013) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])CCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 INCHIAUX=IXAQOQZEOGMIQS-YUMLLTTFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EF SCANS=43 52.77 5773.0 54.91 920.0 56.97 11940.0 58.93 343800.0 60.91 2804.0 61.71 5707.0 65.35 3205.0 66.92 10320.0 68.99 112900.0 71.03 78520.0 72.32 2070.0 72.98 13520.0 73.55 589.0 77.02 673.0 78.96 3046.0 80.2 12200.0 81.06 79570.0 83.06 214300.0 84.97 28230.0 87.05 34640.0 91.01 53470.0 91.71 3253.0 93.06 58180.0 95.1 296900.0 96.27 3869.0 96.95 170800.0 97.88 15750.0 98.99 559200.0 100.03 3418.0 100.98 59360.0 101.99 2071.0 102.7 3111.0 104.11 129200.0 105.09 16730.0 106.04 115400.0 107.17 80760.0 109.06 46190.0 110.12 4414.0 110.74 30340.0 111.27 13970.0 113.15 112700.0 114.03 4343.0 115.04 7288000.0 116.18 15160.0 117.07 283000.0 118.2 244400.0 119.17 32620.0 120.12 3949.0 121.01 130700.0 122.67 1861.0 123.18 39820.0 123.69 4498.0 124.19 18270.0 125.06 92360.0 125.97 15460.0 126.96 44480.0 128.17 36070.0 129.01 26060.0 129.93 9568.0 130.87 46350.0 131.45 7772.0 132.23 8303.0 133.02 291500.0 135.09 1605000.0 136.86 26010.0 137.47 250.0 138.52 4056.0 139.17 22260.0 140.05 974.0 140.71 5629.0 142.24 4948.0 143.09 197900.0 144.11 711400.0 145.2 80960.0 146.06 18570.0 147.04 45240.0 148.03 11770.0 149.12 32360.0 151.25 24620.0 152.35 11420.0 152.95 3068.0 153.55 19650.0 154.32 43320.0 155.66 46720.0 156.79 29200.0 157.41 6049.0 158.29 6213.0 158.94 36380.0 159.9 30630.0 160.77 58210.0 161.32 14830.0 163.12 40230.0 165.15 26950.0 166.02 128800.0 167.15 18190.0 168.1 230800.0 168.93 191200.0 169.52 3666.0 170.15 228600.0 171.11 52950.0 172.57 4076.0 173.19 602.0 174.48 10490.0 175.11 184300.0 176.46 7347.0 177.07 21920.0 178.1 38980.0 179.06 39700.0 179.98 44610.0 180.93 6341.0 181.63 1461.0 182.23 31430.0 183.08 27810.0 184.03 71920.0 184.62 6957.0 185.24 829.0 186.86 12470.0 187.62 6309.0 189.06 597000.0 191.27 8362.0 191.91 12280.0 192.59 40110.0 193.22 152000.0 194.15 216900.0 195.67 54370.0 196.36 44650.0 198.17 2293.0 198.73 17750.0 200.97 9490.0 204.11 223900.0 206.02 41340.0 207.01 111200.0 207.63 5856.0 208.57 10640.0 210.09 34080.0 211.96 33890.0 213.99 4133.0 215.27 26940.0 218.22 10470.0 219.03 111100.0 219.54 4729.0 220.08 28500.0 221.15 11930.0 222.12 3812000.0 225.97 11290.0 228.18 2258.0 228.83 3919.0 230.56 1526.0 232.43 13730.0 233.07 181200.0 234.17 42080.0 235.09 26440.0 236.04 8063.0 238.17 8382.0 238.76 729.0 240.14 1936000.0 241.91 10960.0 242.51 1021.0 244.25 10700.0 246.11 6748.0 247.68 7837.0 248.94 4145.0 250.9 102600.0 252.03 13630.0 252.63 18000.0 253.46 5409.0 254.01 2707.0 258.12 24890.0 260.13 11920.0 262.58 6267.0 265.9 41300.0 266.5 13320.0 267.62 513.0 268.16 3967.0 269.42 5050.0 270.82 46220.0 271.4 9707.0 274.02 16690.0 276.16 606500.0 278.09 4004.0 279.84 4963.0 282.03 8019.0 284.07 35760.0 290.66 7445.0 292.19 16230.0 294.14 503900.0 302.34 19150.0 310.26 5902.0 312.08 284100.0 315.95 5017.0 320.12 179800.0 330.58 8151.0 338.15 115200.0 341.92 759.0 345.83 1003.0 350.66 6030.0 356.12 769800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EG PEPMASS=364.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Maresin 1-d5 (LMFA04050008) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1/i1D3,2D2 INCHIAUX=HLHYXXBCQOUTGK-MUCARDRFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EG SCANS=44 56.99 216900.0 58.92 200600.0 59.92 572.0 65.18 12550.0 67.2 12380.0 68.57 269.0 69.11 100500.0 69.89 276.0 71.01 104200.0 71.95 557.0 79.05 4216.0 79.88 27830.0 81.06 153300.0 82.17 2882.0 83.01 259500.0 84.05 28300.0 84.91 39930.0 85.42 5072.0 86.19 1533.0 90.99 22900.0 91.52 1865.0 93.02 1640000.0 94.0 999.0 95.01 523400.0 95.99 1322.0 97.0 264900.0 97.94 3872.0 98.68 5808.0 99.6 3184.0 100.14 48610.0 100.88 6009.0 102.08 10490.0 105.04 84190.0 106.04 12540.0 106.9 178200.0 107.88 188800.0 109.02 452700.0 110.16 3202.0 111.09 292000.0 112.01 11190.0 113.05 1822000.0 114.3 109200.0 114.89 4995.0 115.66 8316.0 116.53 6805.0 117.3 11020.0 118.04 1631.0 118.74 26820.0 119.32 75800.0 120.12 15250.0 121.05 245200.0 122.09 11500.0 123.11 1943000.0 124.04 30780.0 124.77 1808.0 125.37 1218.0 126.16 115900.0 127.15 803.0 127.98 7338.0 128.73 8237.0 129.39 13820.0 130.2 7901.0 131.02 21290.0 131.93 9436.0 133.04 105100.0 133.68 16170.0 134.26 141500.0 135.16 357700.0 136.14 197100.0 137.1 766500.0 138.23 23750.0 139.11 82690.0 140.26 150200.0 141.1 258700.0 141.63 7698.0 142.17 94010.0 142.85 3807.0 143.39 17000.0 144.26 21550.0 145.12 57210.0 146.3 12400.0 147.19 117200.0 148.17 31050.0 149.08 426100.0 150.18 18870.0 151.01 99670.0 152.09 253700.0 153.29 910.0 153.85 26600.0 154.52 24810.0 155.11 132000.0 156.27 455000.0 157.24 128200.0 157.89 2952.0 158.47 27740.0 159.11 415200.0 159.89 33000.0 160.51 20040.0 161.07 550600.0 162.19 36130.0 163.1 167700.0 164.29 7115.0 164.99 62770.0 165.61 11550.0 166.21 223400.0 167.22 58930.0 168.27 56410.0 169.25 17650.0 170.15 8265.0 171.04 40850.0 171.79 5218.0 172.48 2833.0 173.25 108400.0 174.21 61340.0 175.21 59750.0 175.89 5476.0 177.07 2898000.0 178.22 90180.0 179.01 413800.0 180.26 81230.0 181.11 122300.0 182.14 70010.0 183.08 263700.0 184.18 22600.0 187.08 293700.0 188.32 3727.0 189.02 184400.0 189.97 35210.0 190.49 1654.0 191.07 11900.0 191.81 4442.0 192.63 54040.0 193.34 14680.0 194.03 28410.0 194.87 27490.0 195.44 1555.0 196.07 47790.0 198.1 849.0 199.98 3872.0 200.95 2052.0 201.99 166300.0 202.76 51220.0 203.26 2568.0 204.13 74660.0 204.93 176800.0 206.16 673600.0 207.05 263500.0 208.16 40620.0 209.19 10320.0 210.15 11200.0 210.84 492.0 211.36 3133.0 211.99 2249.0 212.95 32130.0 214.32 15340.0 215.41 10900.0 216.35 17170.0 217.88 1824.0 219.07 18640.0 219.81 7782.0 221.0 302700.0 221.52 15900.0 222.11 153600.0 226.76 2098.0 228.02 25120.0 229.02 2177.0 229.98 12870.0 230.67 76210.0 231.24 9242.0 232.07 599800.0 233.15 985600.0 234.47 5272.0 235.88 12770.0 238.65 1427.0 240.33 1358.0 242.0 2919.0 246.27 35570.0 247.16 7693.0 248.19 579900.0 249.16 3799.0 250.07 1304000.0 251.15 1233000.0 252.91 2870.0 253.7 1357.0 255.77 14050.0 257.08 5345.0 257.97 24550.0 258.64 3346.0 259.28 1639.0 260.07 32140.0 261.89 7743.0 264.07 10250.0 266.15 64820.0 267.42 637.0 268.28 8928.0 269.82 1292.0 270.87 5654.0 272.06 2379.0 273.66 2905.0 274.17 104800.0 276.12 40620.0 276.67 2122.0 278.34 5058.0 281.84 5661.0 282.77 13410.0 283.65 6693.0 284.15 224600.0 285.36 3500.0 286.1 24790.0 286.77 7942.0 287.38 2260.0 290.18 653.0 292.2 26560.0 295.55 5145.0 296.11 2613.0 297.4 3784.0 300.05 19540.0 302.1 860000.0 307.18 2113.0 310.41 1717.0 311.58 1649.0 314.61 1217.0 318.19 5962.0 319.22 516.0 320.24 94080.0 322.06 7291.0 322.64 2171.0 326.52 7435.0 327.39 1939.0 328.11 72110.0 335.81 1780.0 346.08 299400.0 350.78 546.0 364.13 1915000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EH PEPMASS=365.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Neuroprotectin D1-d5 (LMFA04040007) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1/i1D3,2D2 INCHIAUX=CRDZYJSQHCXHEG-XYVLOPPUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EH SCANS=45 68.92 10830.0 69.5 1765.0 70.32 6330.0 71.07 6056.0 77.23 3343.0 82.34 5380.0 83.01 2851.0 83.57 1214.0 86.58 2542.0 90.85 1225.0 93.03 338000.0 94.12 31890.0 94.9 28970.0 95.43 460.0 96.7 6070.0 98.27 3421.0 100.47 333.0 101.1 2589.0 102.16 12480.0 104.25 338.0 105.1 8915.0 106.34 7231.0 107.25 13200.0 108.03 27290.0 109.25 25260.0 110.25 15720.0 111.39 2372.0 116.03 27020.0 116.98 6249.0 118.69 7935.0 119.29 28130.0 119.8 312.0 121.14 3173.0 122.99 18670.0 123.51 5506.0 124.28 14160.0 126.27 8816.0 127.18 6584.0 128.23 414.0 131.38 596.0 133.61 922.0 134.36 1102.0 135.09 15560.0 136.04 354600.0 137.14 399300.0 138.19 75290.0 139.12 2041.0 140.24 1259.0 142.29 25420.0 143.35 7098.0 145.27 6090.0 146.09 3426.0 147.38 3117.0 148.09 3002.0 148.96 10280.0 150.17 13790.0 151.09 21530.0 151.79 1503.0 153.14 1505000.0 154.15 769300.0 154.9 5824.0 155.47 2183.0 156.12 11220.0 159.19 18770.0 160.13 8784.0 161.04 51560.0 162.08 17620.0 163.43 3011.0 164.06 6641.0 164.66 18950.0 165.61 26290.0 166.27 26650.0 167.1 41830.0 168.59 2139.0 170.2 1585.0 171.18 26090.0 172.05 4201.0 172.64 9614.0 173.35 1224.0 174.02 2932.0 176.48 5912.0 177.68 11630.0 178.91 191.0 179.92 7620.0 181.03 8846.0 182.12 44990.0 183.19 4492.0 184.77 5742.0 185.77 3665.0 187.06 4454.0 188.05 16630.0 188.79 1947.0 189.35 998.0 189.93 29850.0 190.68 6967.0 191.52 12550.0 192.22 5813.0 192.85 4721.0 193.36 84550.0 194.12 201500.0 195.28 15620.0 195.93 2929.0 197.44 1685.0 199.2 44560.0 199.72 4486.0 200.33 41370.0 201.75 2372.0 202.31 14870.0 202.83 2120.0 203.43 24270.0 204.63 7400.0 206.23 3038.0 207.91 3748.0 208.47 3933.0 209.03 8440.0 209.73 925.0 211.08 555900.0 212.13 981600.0 214.77 12860.0 215.52 3302.0 217.06 81460.0 218.11 216400.0 218.62 5683.0 219.14 12940.0 219.93 59810.0 221.98 8556.0 223.88 20590.0 224.81 8217.0 227.08 39220.0 227.91 14960.0 228.88 19170.0 230.18 6068.0 231.19 12100.0 232.8 4128.0 233.38 37070.0 233.96 2626.0 234.72 956.0 235.5 2145.0 243.53 23390.0 244.11 11220.0 244.82 11630.0 245.55 12400.0 246.2 75610.0 247.0 41830.0 247.54 9717.0 248.11 68690.0 249.3 10450.0 249.9 5977.0 252.5 959.0 254.2 2204.0 254.95 4804.0 256.4 6329.0 258.08 3836.0 261.98 92730.0 264.22 10670.0 266.14 3830.0 269.04 10200.0 271.1 3604.0 272.02 44010.0 272.9 151700.0 274.16 10790.0 275.24 13130.0 285.38 53840.0 289.28 8098.0 289.93 14920.0 290.92 40020.0 291.47 4500.0 292.62 6421.0 293.17 1535.0 294.11 7067.0 294.81 4253.0 300.98 11120.0 302.1 21140.0 303.12 307100.0 303.74 3751.0 306.16 3977.0 309.07 2469.0 310.57 6004.0 317.33 3273.0 318.66 3235.0 319.19 3682.0 319.92 6923.0 320.58 19270.0 321.25 14840.0 328.57 2744.0 329.1 74220.0 336.89 6067.0 342.41 2885.0 344.16 6444.0 347.08 159600.0 365.11 1472000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EI PEPMASS=380.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D1-d5 (LMFA04030017) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 INCHIAUX=OIWTWACQMDFHJG-CLQVKFETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EI SCANS=46 51.36 1707.0 53.04 2483.0 57.01 10540.0 59.05 47440.0 60.76 10310.0 65.15 4648.0 69.06 274500.0 70.71 10660.0 71.25 5896.0 71.98 7600.0 73.03 24510.0 75.13 271.0 76.3 2399.0 77.15 4174.0 79.09 18340.0 80.33 7646.0 81.14 30310.0 82.73 11610.0 83.4 5542.0 84.04 1392.0 84.97 119200.0 85.5 7942.0 86.05 2144.0 86.6 1612.0 87.16 17160.0 88.32 3068.0 91.11 136500.0 92.22 13160.0 93.02 171300.0 93.6 2487.0 94.4 5255.0 95.0 135300.0 97.09 1271000.0 98.08 11140.0 98.85 23690.0 99.68 3195.0 100.23 7119.0 101.2 13070.0 102.12 248900.0 103.92 3547.0 104.75 23280.0 105.29 3702.0 106.16 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171.5 5367.0 172.2 3326.0 172.75 18470.0 173.59 2218.0 174.17 8971.0 175.06 169000.0 176.12 183700.0 176.9 25740.0 178.16 52550.0 179.06 109600.0 180.04 7456.0 181.25 13140.0 182.13 73400.0 182.64 2000.0 183.26 18790.0 184.98 52200.0 185.61 5553.0 186.15 13400.0 187.1 19890.0 187.92 1118.0 188.93 41710.0 189.54 2748.0 190.13 37830.0 190.78 6198.0 191.33 39000.0 192.22 91830.0 193.38 9130.0 194.18 578600.0 195.25 6846.0 197.24 60300.0 198.44 3196.0 198.99 17740.0 199.79 5639.0 201.11 18400.0 202.2 175600.0 204.35 3666.0 205.2 15340.0 206.94 14830.0 208.18 92940.0 209.12 11440.0 210.12 23420.0 210.85 7848.0 212.37 4991.0 213.04 16080.0 215.1 168500.0 216.92 15610.0 217.92 20260.0 218.72 24910.0 220.16 6730000.0 221.75 3827.0 222.38 6101.0 223.31 11540.0 224.06 4899.0 225.11 10810.0 225.83 9799.0 227.21 2174.0 228.52 6403.0 229.96 816.0 230.54 1256.0 231.11 43050.0 231.85 7608.0 233.09 61090.0 233.8 13640.0 235.0 12090.0 236.2 22100.0 236.96 44850.0 238.17 3514000.0 240.89 17480.0 241.5 1493.0 242.6 5491.0 243.15 40090.0 244.15 14320.0 245.21 7614.0 245.89 8549.0 246.5 3668.0 247.23 16040.0 249.05 2941.0 249.68 1706.0 250.52 5230.0 251.4 1963.0 253.27 503.0 254.44 2177.0 255.1 1671.0 259.03 76590.0 260.84 29060.0 261.64 16520.0 262.34 21680.0 263.11 8244.0 264.27 33200.0 265.92 19770.0 266.76 6973.0 267.38 3234.0 270.21 11420.0 272.51 2823.0 276.93 162500.0 277.58 20140.0 279.15 4761.0 281.06 3680.0 282.04 105300.0 282.66 15080.0 286.59 3762.0 287.36 1685.0 288.16 41870.0 289.52 3904.0 290.11 14090.0 292.49 4567.0 294.93 9319.0 298.19 12120.0 300.11 215000.0 302.09 10300.0 305.05 4782.0 305.7 2232.0 306.37 13260.0 308.41 26720.0 314.01 484.0 318.16 90690.0 321.38 5279.0 331.17 1466.0 334.27 9562.0 335.02 817.0 336.09 158000.0 344.13 58390.0 351.99 2784.0 360.4 4515.0 362.13 93770.0 371.21 3412.0 380.11 1336000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EJ PEPMASS=380.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D3-d5 (LMFA04030018) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1/i1D3,2D2 INCHIAUX=QBTJOLCUKWLTIC-NGWGEVSUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EJ SCANS=47 53.55 8221.0 54.88 29470.0 55.42 845.0 57.08 23680.0 58.28 2049.0 59.2 3390.0 65.04 234200.0 67.08 10020.0 69.1 706800.0 70.46 13060.0 71.05 137000.0 72.53 969.0 73.15 722.0 78.72 970.0 79.98 8302.0 80.63 1564.0 81.13 54930.0 82.95 98740.0 83.6 4134.0 85.52 832.0 88.83 903.0 91.03 289000.0 93.04 317100.0 95.03 1779000.0 97.09 323300.0 97.99 4839.0 98.97 690500.0 100.27 7819.0 100.92 96180.0 102.1 94220.0 103.02 11560.0 104.94 33680.0 105.99 13820.0 107.06 155200.0 107.91 3489.0 109.02 253600.0 109.87 62720.0 110.73 9478.0 111.28 31440.0 112.93 10290.0 113.99 7058.0 115.11 2135000.0 116.11 339500.0 117.78 12570.0 119.13 197400.0 120.09 1509.0 121.12 467800.0 122.1 2717.0 123.1 437400.0 124.12 16990.0 125.03 6762.0 126.24 114300.0 127.09 10610.0 128.03 146400.0 129.04 82800.0 130.54 32120.0 131.17 9982.0 131.81 3352.0 132.34 21140.0 133.07 181300.0 134.22 72530.0 135.11 82290.0 135.85 19000.0 137.19 2280000.0 139.12 785800.0 139.99 4265.0 140.99 147500.0 141.52 8753.0 142.19 25270.0 143.09 65410.0 144.2 3497.0 145.01 53980.0 145.66 8399.0 147.16 2082000.0 148.27 3860.0 149.19 76530.0 149.73 10830.0 150.25 3379.0 150.97 87570.0 152.18 17440000.0 153.4 4702.0 154.03 152100.0 155.06 17340.0 156.08 11380.0 157.21 19960.0 157.8 1303.0 159.09 431700.0 159.59 14430.0 160.25 30370.0 161.02 175800.0 161.74 37600.0 162.27 2541.0 162.92 139600.0 163.59 7793.0 165.08 887800.0 165.66 18300.0 166.26 8329.0 167.09 370800.0 168.09 29770.0 168.93 8905.0 169.45 2235.0 170.14 126600.0 171.02 41590.0 171.95 16650.0 173.05 98660.0 174.03 5726.0 175.12 15810.0 175.64 8336.0 176.23 9380.0 177.09 28100.0 178.17 203600.0 178.89 25030.0 179.98 106800.0 181.05 1294000.0 182.25 89200.0 183.23 15330.0 184.22 1201.0 184.98 9775.0 185.96 15980.0 187.06 170500.0 187.65 15670.0 188.97 79180.0 189.92 11680.0 191.07 1176000.0 192.29 41300.0 192.94 4085.0 193.77 15700.0 194.4 29810.0 196.16 21440.0 197.05 85640.0 198.03 11250.0 199.0 37430.0 199.91 13510.0 200.78 17870.0 201.43 15150.0 202.36 2671.0 203.11 12370.0 204.14 294000.0 205.21 7463.0 206.07 8218.0 207.1 24020.0 208.04 1482.0 209.06 82900.0 209.84 2163.0 210.53 24250.0 211.34 24100.0 212.96 20620.0 213.57 11520.0 214.15 10450.0 215.14 692300.0 216.75 22380.0 218.46 57090.0 219.13 17040.0 220.08 5360.0 222.18 11220.0 223.3 7652.0 223.91 2436.0 224.8 3710.0 225.35 19950.0 226.27 12740.0 227.06 7020.0 227.76 3670.0 228.42 1909.0 230.25 31700.0 231.45 4319.0 232.07 3543.0 232.6 2382.0 233.12 55820.0 234.39 1285.0 235.71 5774.0 236.44 7420.0 237.58 11940.0 240.34 3968.0 241.1 33370.0 241.87 2616.0 243.03 112900.0 244.12 147800.0 245.01 9878.0 245.54 2238.0 246.24 18620.0 248.03 7988.0 249.79 13480.0 251.07 8106.0 252.46 944.0 256.03 3746.0 257.67 2118.0 258.26 3421.0 259.04 56180.0 259.83 13290.0 260.52 23820.0 261.2 6025.0 262.1 45550.0 262.98 50820.0 264.13 49230.0 266.31 8492.0 269.22 3904.0 270.21 1310.0 272.0 6120.0 274.14 23230.0 276.03 7508.0 277.09 343800.0 277.9 14480.0 282.14 59550.0 284.27 1726.0 286.66 7184.0 287.67 25190.0 289.8 4167.0 291.14 5894.0 292.02 3395.0 295.78 2252.0 300.18 307400.0 304.7 3693.0 305.98 13420.0 306.57 4240.0 307.56 6378.0 308.18 3593.0 315.96 234.0 316.47 2215.0 318.13 276600.0 318.85 5358.0 319.69 3645.0 323.87 1979.0 335.94 9708.0 336.56 685.0 344.05 87400.0 362.12 522500.0 380.11 4971000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EK PEPMASS=325.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE-d6 (LMFA03060082) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)C([2H])([2H])C([2H])([2H])CCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 INCHIAUX=NNDIXBJHNLFJJP-KVJJYFOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EK SCANS=48 54.97 5726.0 56.22 6617.0 56.9 7685.0 57.65 16860.0 58.93 914300.0 60.03 34220.0 61.25 2381.0 65.05 2294.0 65.73 1470.0 67.13 147000.0 67.99 3217.0 68.96 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133.16 146200.0 135.09 1008000.0 136.24 79190.0 137.1 98370.0 138.17 76160.0 139.33 64730.0 140.27 86580.0 141.11 263800.0 142.24 84750.0 143.1 165300.0 144.21 18730.0 145.01 190500.0 146.02 5858.0 147.09 202800.0 147.99 83380.0 149.16 778600.0 150.16 196100.0 151.13 92710.0 152.13 182600.0 153.14 137300.0 154.16 82120.0 155.09 293100.0 156.12 82270.0 157.14 281800.0 158.1 32120.0 159.08 350600.0 160.04 7275.0 161.11 160700.0 163.03 930500.0 164.14 269500.0 164.97 197000.0 165.98 160500.0 167.13 304200.0 168.2 232000.0 169.15 227000.0 170.17 118400.0 171.11 187000.0 172.06 26680.0 173.04 455100.0 173.83 51850.0 174.76 43730.0 175.52 30800.0 176.94 973000.0 178.13 181700.0 179.07 154900.0 179.91 151400.0 181.1 258000.0 182.13 97600.0 183.13 329300.0 184.27 35080.0 185.09 57700.0 185.99 46180.0 187.14 248400.0 188.38 2579.0 189.14 8007.0 189.93 51400.0 191.06 443000.0 192.07 155300.0 192.97 160300.0 193.97 188300.0 195.12 477500.0 196.06 5243.0 197.07 736900.0 198.23 15190.0 198.99 51880.0 199.71 27350.0 200.34 10160.0 201.03 156400.0 202.28 9220.0 203.15 9109.0 204.05 10190.0 204.97 90290.0 206.11 148200.0 207.04 111100.0 208.03 319600.0 209.07 511400.0 210.32 14100.0 211.26 112400.0 212.38 19960.0 213.21 72200.0 214.16 13410.0 216.04 3756.0 217.18 33140.0 218.22 15170.0 219.15 31240.0 220.07 62940.0 221.15 230900.0 221.83 14750.0 222.35 24860.0 223.13 595900.0 224.28 21020.0 225.04 179800.0 225.99 103400.0 226.53 12540.0 227.16 256100.0 228.1 43800.0 228.86 6459.0 229.73 13210.0 230.83 43710.0 232.06 50150.0 233.16 33170.0 234.15 28050.0 235.06 102700.0 236.11 35840.0 237.07 32350.0 238.0 16420.0 239.11 180400.0 241.18 672.0 242.29 32270.0 244.07 13630.0 245.4 2492.0 246.12 38310.0 246.99 73150.0 247.53 4768.0 248.1 140700.0 249.19 202300.0 250.1 8535.0 251.17 4553000.0 252.27 3446.0 253.12 242200.0 257.12 3839.0 258.34 7074.0 259.15 18600.0 260.04 8246.0 260.98 113000.0 262.15 1227000.0 263.15 1694000.0 266.11 40700.0 267.04 122900.0 268.03 228100.0 269.16 76190.0 269.67 3323.0 270.49 2402.0 271.19 1897.0 272.37 5245.0 273.24 11620.0 273.97 8207.0 274.9 8723.0 275.95 118600.0 277.12 512800.0 278.11 19850.0 279.12 6944000.0 281.14 8402000.0 283.25 10440.0 283.81 247.0 285.44 3965.0 285.99 16330.0 286.8 6223.0 287.53 189700.0 288.18 21870.0 289.07 1108000.0 290.75 958.0 291.65 1955.0 292.31 42090.0 293.48 7142.0 294.02 1165.0 295.09 4784000.0 297.1 878200.0 302.72 5037.0 303.34 17580.0 304.01 13210.0 304.96 34400.0 306.06 3868000.0 307.06 7514000.0 309.22 194.0 320.33 2026.0 321.13 7970.0 321.9 67870.0 323.09 1180000.0 325.11 51120000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EL PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=tetranor-PGDM-d6 (LMFA03010252) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(CC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O)C([2H])([2H])C([2H])([2H])C(=O)O INCHI=InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1/i1D2,2D2,4D2 INCHIAUX=VNJBSPJILLFAIC-OSZDNXCMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EL SCANS=49 57.8 5245.0 58.54 5739.0 59.1 25380.0 60.04 6694.0 61.14 3524.0 61.9 490.0 70.65 4552.0 72.54 1949.0 81.17 7522.0 83.82 4136.0 85.26 10980.0 86.93 36760.0 87.92 119100.0 88.91 123200.0 89.49 19680.0 91.41 1903.0 95.35 3413.0 96.55 9774.0 103.07 5406.0 104.08 7818.0 104.9 8476.0 106.05 24710.0 107.09 340500.0 109.06 1417000.0 110.31 78830.0 112.55 1812.0 115.48 7316.0 116.3 2908.0 121.12 451300.0 122.19 56360.0 123.09 16180.0 128.8 2801.0 129.39 17540.0 130.15 206900.0 131.17 153600.0 131.96 3573.0 132.77 20050.0 135.07 480300.0 136.22 15750.0 138.67 824.0 140.22 2681.0 142.03 21400.0 142.55 5029.0 143.09 72820.0 145.01 49310.0 146.04 9060.0 146.99 12390.0 148.0 232800.0 149.14 5321000.0 153.03 1669000.0 154.26 116900.0 154.99 15170.0 156.98 7492.0 157.96 4143.0 159.89 449800.0 161.09 5943000.0 163.03 337400.0 164.03 235300.0 165.0 276400.0 166.06 15580.0 171.25 23110.0 175.35 8719.0 179.13 1689.0 181.29 12620.0 182.13 19480.0 185.86 33110.0 187.1 290400.0 189.67 11450.0 192.62 210.0 194.89 5318.0 198.6 1490.0 199.11 2416.0 201.53 1307.0 204.05 2704.0 206.04 4275.0 207.04 173000.0 208.1 347700.0 209.2 278900.0 211.08 21270.0 213.16 6766.0 214.96 3536.0 215.81 23070.0 222.99 14620.0 226.5 16030.0 230.66 12250.0 234.1 366800.0 235.11 336000.0 237.3 14760.0 239.07 5526.0 240.82 7198.0 248.49 4580.0 249.56 7884.0 251.02 144900.0 251.95 332000.0 253.12 11280000.0 254.88 5855.0 255.45 4222.0 259.74 7422.0 261.39 8271.0 271.14 1630000.0 277.89 85240.0 279.08 1017000.0 281.17 7238.0 290.72 2011.0 295.04 12910.0 295.92 666300.0 297.03 5728000.0 301.37 2410.0 310.7 11950.0 312.47 1287.0 313.89 30710.0 315.07 424900000.0 324.89 995.0 333.08 64270000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EM PEPMASS=324.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-Oxo-ETE-d7 (LMFA03060083) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])C(=O)CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/i6D,7D,9D,10D,12D,13D,16D INCHIAUX=MEASLHGILYBXFO-BWRCDNCFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EM SCANS=50 54.95 4755.0 55.89 964.0 56.97 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TITLE=GNPS2LIB000000000EN PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETE-d8 (LMFA03060081) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D INCHIAUX=ZNHVWPKMFKADKW-OPXGWVKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EN SCANS=51 54.69 1738.0 56.15 1297.0 57.57 557.0 59.09 191700.0 60.02 84750.0 61.19 184.0 65.3 927.0 66.86 562.0 68.17 3431.0 69.0 21620.0 70.04 12380.0 70.92 87610.0 72.08 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207.0 244.92 1369.0 248.23 7923.0 249.03 6677.0 250.05 4287.0 250.71 1042.0 252.64 357.0 253.16 3011.0 253.88 2165.0 255.08 641.0 258.15 1712.0 264.12 925900.0 265.15 2318000.0 269.09 6529.0 269.63 3065.0 270.26 4691.0 271.27 1974.0 272.47 1681.0 275.56 3557.0 279.63 1155.0 280.29 6954.0 281.22 11110.0 281.73 3601.0 282.27 2458.0 283.16 265700.0 284.82 2953.0 288.35 7500.0 289.11 20240.0 290.08 64920.0 290.84 10730.0 291.41 11910.0 296.46 8076.0 297.32 3465.0 299.13 96560.0 306.26 1600.0 308.03 863000.0 309.08 2148000.0 313.37 4559.0 325.31 493.0 327.13 2741000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EO PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HETE-d8 (LMFA03060080) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D INCHIAUX=JSFATNQSLKRBCI-JCAMWLGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EO SCANS=52 54.81 616.0 57.04 8445.0 58.09 13460.0 58.99 228800.0 59.9 78080.0 61.23 282.0 65.01 1098.0 65.85 2425.0 67.02 6893.0 67.61 546.0 68.17 15780.0 68.94 14080.0 69.55 3468.0 70.28 9370.0 71.02 38650.0 72.71 9931.0 73.74 8402.0 74.42 4704.0 75.26 2036.0 78.63 836.0 80.77 1966.0 81.45 1178.0 82.02 11690.0 83.04 12200.0 84.11 49090.0 85.13 35310.0 86.02 17820.0 88.28 4409.0 89.28 1994.0 93.86 24940.0 94.97 52590.0 96.17 91200.0 97.16 93330.0 98.09 27710.0 98.87 14240.0 100.04 508700.0 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171.38 29410.0 172.21 16810.0 172.91 25880.0 173.77 16950.0 177.35 6565.0 178.08 19990.0 179.53 3277.0 180.11 37790.0 180.96 78000.0 182.12 3832000.0 183.3 39490.0 184.2 23060.0 184.75 457.0 185.29 29000.0 186.42 11910.0 187.03 28340.0 188.03 91140.0 189.11 86910.0 190.03 39420.0 191.13 7317.0 192.04 4880.0 194.18 28640.0 195.75 54170.0 196.68 58970.0 197.47 7638.0 198.14 32930.0 199.1 50860.0 200.12 34580.0 200.72 2922.0 201.33 6947.0 204.38 1933.0 205.84 13990.0 207.01 128000.0 208.05 188900.0 209.18 475500.0 209.81 33900.0 210.37 666400.0 211.25 160500.0 212.3 56600.0 213.83 8721.0 220.38 3460.0 221.66 3411.0 222.51 20610.0 224.08 6332.0 224.95 13200.0 226.13 2789000.0 227.36 318.0 228.05 68250.0 229.14 157400.0 230.09 7754.0 231.99 1565.0 232.62 3915.0 233.26 245.0 233.83 8938.0 234.93 5847.0 236.09 43590.0 237.13 19100.0 238.16 13050.0 244.58 605.0 246.16 6308.0 247.56 2545.0 248.31 6367.0 250.25 2112.0 251.52 34160.0 252.28 13490.0 253.72 4763.0 254.91 7117.0 255.54 4916.0 257.04 1067.0 259.96 1914.0 260.7 2231.0 261.73 18790.0 263.04 411.0 264.18 2204000.0 265.14 2805000.0 266.3 2024.0 269.84 6289.0 270.4 2097.0 271.01 5543.0 271.6 3327.0 273.13 826.0 273.86 1999.0 278.36 312.0 279.43 369.0 280.2 36370.0 281.36 318.0 283.18 424100.0 286.05 2465.0 288.48 1368.0 289.04 58800.0 290.22 97150.0 291.14 27290.0 291.65 1947.0 297.04 4986.0 298.89 4473.0 303.95 2258.0 304.98 9316.0 306.22 3980.0 308.1 2406000.0 309.12 2885000.0 323.15 16930.0 323.98 36970.0 324.7 6892.0 327.13 2548000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EP PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S-HETE-d8 (LMFA03060005) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D INCHIAUX=KGIJOOYOSFUGPC-IWMWOOIASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EP SCANS=53 53.09 1403.0 54.2 806.0 55.97 1561.0 56.76 25590.0 57.7 22560.0 58.97 4825000.0 60.06 245500.0 61.18 14860.0 66.14 22530.0 66.91 14440.0 67.89 43810.0 69.02 77510.0 69.76 24220.0 71.02 1272000.0 72.08 87190.0 73.11 36810.0 73.94 2938.0 78.38 1400.0 80.44 1934.0 81.97 20430.0 82.89 43110.0 83.44 19540.0 84.01 104200.0 84.99 98350.0 85.95 82110.0 87.07 182000.0 88.07 45940.0 89.12 6598.0 91.09 932.0 92.02 7543.0 93.0 7691.0 94.01 32100.0 95.09 85620.0 96.18 101700.0 97.08 71520.0 97.97 112100.0 99.0 40560.0 99.84 17320.0 100.71 26620.0 101.25 1831.0 102.0 11380.0 103.26 1549.0 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(11)-EpDPE (LMFA04000035) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EQ SCANS=54 59.01 13060.0 66.7 570.0 67.26 9929.0 68.73 246.0 69.23 14670.0 71.16 20160.0 73.05 9249.0 81.01 4039.0 83.17 1270.0 84.92 2024.0 85.46 6693.0 90.95 7644.0 93.08 24250.0 94.61 1728.0 95.11 83690.0 96.97 10850.0 100.77 2691.0 102.89 1955.0 106.94 11400.0 107.45 3220.0 109.08 27090.0 112.69 9530.0 113.29 5082.0 116.78 796.0 119.27 10320.0 119.87 5276.0 121.09 289000.0 123.03 9225.0 125.02 454.0 130.95 11030.0 131.51 5535.0 132.68 3287.0 133.22 14130.0 134.54 4643.0 135.16 211200.0 136.94 11570.0 137.57 2789.0 140.98 3054.0 143.34 1838.0 144.78 2406.0 145.33 7408.0 146.76 571.0 147.27 17300.0 149.1 326700.0 150.48 338.0 151.11 20020.0 151.65 2302.0 153.13 1805000.0 154.82 2693.0 156.8 2137.0 158.47 10460.0 159.97 3676.0 161.09 133500.0 162.98 61610.0 165.18 146400.0 167.56 1165.0 169.23 1586.0 170.81 8261.0 171.44 656.0 175.12 60250.0 176.09 27110.0 176.83 14750.0 177.61 13920.0 181.09 118300.0 184.48 537.0 185.41 8208.0 187.11 12770.0 188.63 23910.0 189.17 19170.0 190.07 256500.0 190.89 18860.0 193.01 33320.0 193.96 143400.0 196.94 9341.0 198.93 10440.0 199.5 8683.0 200.98 4784.0 202.58 1200.0 205.03 9213.0 206.8 10780.0 207.46 724.0 209.0 14290.0 211.8 4484.0 212.72 3648.0 213.24 2374.0 214.94 18610.0 215.53 3344.0 217.28 5078.0 219.22 1745.0 220.94 2813.0 224.49 898.0 227.18 45480.0 228.14 3483.0 231.37 18540.0 233.07 7097.0 233.75 4258.0 235.0 15650.0 236.71 10090.0 238.58 6439.0 239.09 15560.0 240.01 3033.0 241.42 2225.0 243.22 26800.0 244.73 10990.0 245.49 3599.0 251.2 886.0 253.27 1152.0 254.97 8405.0 257.34 3185.0 261.44 2306.0 262.06 3812.0 267.14 3396.0 270.53 8515.0 271.24 4167.0 272.89 7724.0 274.74 6326.0 277.09 11750.0 278.46 350.0 279.01 26750.0 279.57 2246.0 281.08 378500.0 281.98 3516.0 282.5 1821.0 283.08 31790.0 286.32 1987.0 287.38 5973.0 297.22 10480.0 299.08 217400.0 299.62 8770.0 300.34 2683.0 302.84 24100.0 303.4 9597.0 306.51 6808.0 311.08 5701.0 312.6 2069.0 315.23 6520.0 322.97 21060.0 324.05 7348.0 325.12 115500.0 343.14 835600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ER PEPMASS=361.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Protectin DX (LMFA04040003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-XLBFCUQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ER USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ER SCANS=55 54.76 8932.0 57.02 35830.0 58.11 3272.0 58.94 135000.0 63.13 6523.0 64.98 16190.0 67.13 4435.0 68.89 38480.0 69.45 606.0 71.11 25130.0 75.39 3765.0 76.76 3371.0 77.55 397.0 78.6 2487.0 79.41 2478.0 80.37 4930.0 81.07 51360.0 83.08 88020.0 84.89 6691.0 85.55 1828.0 90.77 7586.0 91.44 7762.0 93.05 3294000.0 95.09 125100.0 96.06 5250.0 97.03 79170.0 99.46 1362.0 100.7 339.0 102.01 5458.0 105.02 6404.0 106.06 8042.0 107.01 171500.0 108.09 144700.0 109.04 143300.0 111.12 498200.0 113.0 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191.58 17100.0 193.0 8571.0 195.04 43060.0 196.98 44140.0 197.56 19880.0 199.12 146600.0 199.97 7224.0 201.07 272600.0 203.03 88580.0 204.08 12710.0 204.81 55850.0 206.12 3163000.0 207.16 38430.0 209.13 8972.0 212.93 31880.0 213.47 1731.0 214.14 6975.0 214.81 3.0 216.12 4255.0 216.74 22770.0 217.24 339100.0 219.09 170800.0 219.69 1184.0 220.24 3757.0 221.06 25600.0 223.05 122700.0 223.75 1346.0 225.23 15830.0 225.88 6321.0 227.07 43180.0 228.01 1774.0 228.56 91110.0 229.58 24320.0 230.44 1797.0 231.16 38870.0 233.91 460.0 236.81 5282.0 241.01 36260.0 242.12 12980.0 243.09 177600.0 244.21 13070.0 245.16 289900.0 246.06 52630.0 247.07 220600.0 249.32 6754.0 252.55 9561.0 253.17 27870.0 253.89 2577.0 255.8 3661.0 261.1 287400.0 262.23 8564.0 263.23 16020.0 266.86 1634.0 267.48 3957.0 268.38 7232.0 269.13 27030.0 269.65 265.0 272.09 706600.0 276.18 3551.0 279.11 17320.0 281.17 6389.0 285.33 7778.0 287.26 16530.0 289.06 16580.0 290.03 134000.0 297.1 587700.0 299.47 2343.0 302.67 2568.0 306.07 8859.0 312.81 6982.0 313.41 16630.0 315.09 154800.0 316.79 2742.0 317.55 625.0 319.4 5778.0 321.28 5292.0 323.14 142800.0 324.97 7795.0 339.47 3108.0 341.0 261600.0 359.12 1184000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ES PEPMASS=361.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10,11-DiHDPE (LMFA04000040) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=OAZUCYZBXHOCES-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ES USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ES SCANS=57 50.84 793.0 52.64 1604.0 54.99 62050.0 56.61 8068.0 57.11 104100.0 57.96 501400.0 59.03 644600.0 60.58 381.0 63.0 702.0 63.66 4577.0 64.56 2058.0 65.15 3341.0 67.04 118000.0 69.08 134700.0 71.03 590100.0 72.05 11420.0 73.06 7097000.0 77.11 3091.0 79.01 12890.0 79.91 12340.0 81.04 245500.0 82.22 17040.0 83.09 468200.0 84.03 16860.0 85.0 560600.0 85.95 1391.0 87.04 262900.0 91.13 98250.0 93.14 278900.0 93.97 983.0 95.04 1806000.0 97.01 359900.0 97.98 1784.0 99.05 613500.0 101.07 6691.0 102.61 1437.0 105.08 13690.0 105.99 42600.0 107.13 467700.0 109.14 897000.0 110.1 84920.0 111.04 939000.0 112.19 99850.0 113.03 304700.0 117.27 14520.0 119.06 149600.0 120.06 17620.0 121.16 2895000.0 122.17 2355.0 123.11 142900.0 124.03 24860.0 125.11 467800.0 126.02 3428.0 127.16 64490.0 128.3 5408.0 129.2 8304.0 130.57 3607.0 131.12 404600.0 131.99 1620.0 132.52 33650.0 133.22 222800.0 134.13 5625.0 135.18 1531000.0 137.16 945900.0 138.15 274600.0 139.17 944000.0 140.06 9219.0 140.96 11140.0 143.47 8615.0 145.14 61860.0 146.16 15830.0 147.13 455600.0 148.03 2920.0 149.14 8823000.0 150.61 23340.0 151.19 283200.0 151.96 8381.0 153.11 59070000.0 155.17 596700.0 157.25 1978.0 157.88 2924.0 159.02 99250.0 159.81 29090.0 161.12 600200.0 163.04 388900.0 163.98 3340.0 165.08 1505000.0 166.03 46120.0 167.08 5334000.0 169.53 760.0 171.08 297900.0 171.68 6625.0 173.06 53060.0 173.6 7476.0 175.14 676000.0 176.1 84220.0 177.02 326900.0 177.62 16560.0 179.11 940100.0 181.07 1087000.0 183.06 5079000.0 184.14 1718.0 185.13 9441.0 187.18 285000.0 187.89 2671.0 189.12 2496000.0 190.23 354700.0 191.08 174500.0 193.08 3867000.0 194.13 407500.0 195.21 47940.0 197.61 547.0 198.72 9963.0 199.53 7685.0 200.48 821.0 201.15 15700.0 201.79 3308.0 203.16 78900.0 205.02 167000.0 205.94 16870.0 207.13 2290000.0 208.24 57870.0 209.08 26310.0 209.63 10680.0 211.08 1933000.0 212.33 19090.0 214.32 4520.0 215.15 19350.0 215.76 1478.0 217.04 9614.0 217.82 7559.0 219.05 766.0 220.9 37260.0 221.47 16800.0 222.71 2289.0 223.21 26040.0 225.38 5535.0 227.13 264400.0 227.72 3033.0 229.22 12080.0 229.97 6143.0 231.49 3268.0 233.59 2588.0 234.52 3804.0 241.44 951.0 243.22 137700.0 244.25 4951.0 245.14 150800.0 245.66 7229.0 246.72 5143.0 247.27 23410.0 249.43 6398.0 256.18 15850.0 262.4 3875.0 263.2 2614.0 265.21 24750.0 267.79 198.0 270.93 12880.0 271.47 3231.0 281.14 1575000.0 284.72 9323.0 287.08 31120.0 289.03 14150.0 291.08 3464.0 293.06 11360.0 297.71 5216.0 299.14 1087000.0 300.27 2900.0 303.13 6842.0 306.82 21170.0 307.45 3699.0 315.09 78420.0 316.66 10690.0 317.2 144900.0 325.06 399900.0 333.05 3900.0 343.13 1822000.0 358.78 3894.0 361.13 16870000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ET PEPMASS=377.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-F4t-NeuroP (LMFA04010058) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=JXCVDPPSQVTMJG-CQZHOLLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ET USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ET SCANS=58 58.87 14330.0 69.29 7857.0 70.99 26550.0 81.26 4400.0 82.64 12670.0 83.37 1013.0 86.85 6951.0 90.96 1055.0 93.05 28060.0 97.08 37070.0 106.57 5386.0 110.06 1065000.0 111.26 28750.0 115.18 3848.0 116.99 2369.0 119.57 4155.0 120.7 6881.0 121.24 10540.0 123.12 133000.0 125.31 1305.0 128.76 7358.0 133.0 97360.0 134.68 4725.0 135.41 74940.0 136.29 64290.0 137.19 107100.0 139.11 1414.0 142.72 36030.0 145.04 14920.0 146.88 12620.0 149.07 10030.0 151.3 41870.0 153.13 5372000.0 157.01 10940.0 159.16 370700.0 161.09 386600.0 163.11 46790.0 164.13 518.0 165.11 3879.0 169.18 5433.0 172.97 36720.0 175.23 13410.0 176.23 3481.0 177.02 161200.0 179.07 1070000.0 180.0 39540.0 181.06 175100.0 184.58 3543.0 187.0 18900.0 187.56 7221.0 193.01 2458.0 195.04 3988.0 197.02 43360.0 198.66 10180.0 199.36 4336.0 200.02 801.0 204.71 28690.0 205.36 71110.0 205.97 2430.0 208.08 2138.0 208.81 18970.0 211.3 4300.0 219.49 2215.0 221.01 29340.0 221.52 4076.0 225.18 17660.0 227.48 19200.0 230.93 5245.0 231.91 1716.0 237.32 15520.0 241.35 2020.0 242.73 4965.0 243.3 71340.0 244.73 9608.0 245.51 15540.0 247.09 8882.0 249.45 3736.0 250.04 6654.0 251.67 1072.0 252.61 1645.0 255.48 3406.0 258.28 4843.0 258.81 33930.0 263.88 1144.0 266.75 3593.0 269.48 27550.0 270.71 6438.0 271.24 93760.0 274.81 3036.0 279.12 140000.0 287.1 56730.0 289.16 132900.0 290.47 4529.0 293.41 1720.0 297.17 127200.0 303.08 9686.0 303.88 4066.0 305.16 13540.0 309.51 10740.0 313.0 36320.0 315.07 291400.0 318.44 7610.0 323.15 83400.0 328.75 11940.0 329.34 2101.0 331.23 4696.0 332.36 7750.0 333.0 92510.0 336.97 14300.0 341.15 288800.0 357.13 2822.0 359.17 192000.0 377.09 4785000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EU PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-10-HDoHE (LMFA04000027) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=DDCYKEYDTGCKAS-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EU SCANS=59 54.61 1387.0 55.21 7300.0 56.97 46600.0 57.48 2531.0 59.1 115900.0 64.79 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281.14 6992000.0 283.63 2051.0 286.87 4062.0 287.45 19760.0 289.06 1938.0 293.1 1981.0 297.1 8977.0 299.16 1255000.0 301.03 1568.0 307.07 30230.0 307.58 2623.0 311.37 8644.0 315.09 74980.0 325.11 1265000.0 343.13 2171000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000EV PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11(12)-EpETE (LMFA03000002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=QHOKDYBJJBDJGY-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EV SCANS=60 56.89 1465.0 59.37 344.0 68.98 11760.0 71.15 4016.0 73.33 1885.0 80.59 3323.0 81.34 6692.0 83.49 2336.0 86.78 9093.0 88.93 581.0 93.09 1029.0 105.03 1582.0 106.78 19610.0 107.61 2329.0 109.07 25020.0 110.86 1522.0 111.46 3189.0 115.23 1465.0 119.32 1565.0 120.87 31110.0 126.85 6809.0 128.68 7065.0 131.2 20360.0 132.13 6069.0 133.04 13770.0 135.19 34920.0 136.73 2795.0 137.3 14710.0 143.4 13800.0 144.67 12410.0 145.19 7864.0 147.37 3015.0 148.98 112900.0 149.67 6659.0 150.25 25130.0 151.36 15770.0 153.15 33010.0 159.75 3641.0 160.54 16050.0 161.18 3185.0 163.03 60750.0 163.64 14100.0 167.11 720800.0 171.37 6555.0 177.0 33690.0 179.01 283100.0 181.41 3145.0 185.05 16480.0 186.57 7620.0 187.09 5078.0 195.12 120000.0 196.61 5899.0 201.08 11090.0 203.0 5778.0 207.45 15390.0 208.16 78430.0 210.78 7442.0 211.37 4688.0 214.79 32130.0 215.46 3269.0 218.87 4236.0 220.82 21210.0 230.46 3543.0 231.06 3750.0 238.72 3413.0 242.61 6086.0 245.33 9180.0 253.22 21600.0 255.16 264200.0 257.2 27890.0 271.3 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PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11,12-DiHETE (LMFA03060079) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=DNPZYIPMAWRQQE-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000EX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000EX SCANS=62 55.06 908.0 57.14 58240.0 58.04 247100.0 58.98 366000.0 60.99 3736.0 65.34 949.0 67.12 14220.0 69.03 48930.0 71.08 99190.0 73.07 1040000.0 80.09 7643.0 81.02 44890.0 83.06 33880.0 84.09 16900.0 85.02 150700.0 87.17 23020.0 91.06 17730.0 92.59 2965.0 95.01 319000.0 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5549.0 314.98 64140.0 315.54 6107.0 317.08 6802000.0 333.07 13870.0 335.1 5818000.0 338.87 2647.0 351.1 29650.0 353.11 138300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F0 PEPMASS=339.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 INCHIAUX=PJAAKFHMQLYVGV-YCEKRRLLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F0 SCANS=65 56.8 17010.0 59.02 990000.0 61.18 5656.0 67.24 3569.0 69.0 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257.57 1642.0 259.1 175500.0 259.73 7522.0 260.94 26940.0 264.62 4979.0 269.04 7465.0 270.22 293.0 270.8 3249.0 277.09 484700.0 278.83 12460.0 280.51 4367.0 281.22 4042.0 285.05 3403.0 288.91 2920.0 295.08 25550.0 297.28 1763.0 298.5 2695.0 299.05 46770.0 316.61 1905.0 319.01 29240.0 320.97 32340.0 339.06 189700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F1 PEPMASS=367.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB2 (LMFA03030004) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=KJYIVXDPWBUJBQ-UHHGALCXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F1 SCANS=66 57.0 18320.0 58.6 1276.0 59.18 42830.0 60.92 516.0 65.11 1623.0 67.23 18740.0 69.22 2626.0 71.05 26850.0 78.95 7249.0 80.4 16120.0 81.16 25780.0 83.21 50890.0 84.95 5633.0 86.65 13260.0 87.29 28720.0 91.1 17070.0 92.69 3468.0 93.45 29210.0 94.76 13550.0 95.4 20990.0 97.01 23850.0 99.16 216100.0 101.02 48750.0 105.1 8921.0 107.12 7872.0 107.97 4423.0 108.64 7493.0 109.2 70190.0 113.13 1345000.0 115.34 23000.0 117.5 4290.0 119.18 71690.0 120.67 11210.0 121.39 7069.0 122.03 1981.0 123.09 295400.0 125.11 108800.0 127.03 63240.0 127.59 14040.0 129.42 2545.0 131.11 24890.0 132.42 2118.0 133.21 96550.0 135.13 456600.0 136.78 5809.0 137.3 38220.0 139.13 205600.0 140.91 14160.0 141.43 3435.0 145.23 72640.0 146.51 1799.0 147.1 79880.0 148.19 4271.0 149.17 50440.0 150.94 13670.0 151.61 3688.0 153.17 49830.0 155.11 86860.0 156.95 10880.0 158.24 22110.0 159.47 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1479.0 296.83 27520.0 297.51 4028.0 301.23 21060.0 303.57 3147.0 305.12 5611000.0 306.53 13150.0 307.07 25370.0 313.06 40410.0 316.64 882.0 318.61 8197.0 323.72 6076.0 325.15 15240.0 325.66 2990.0 331.12 946100.0 347.44 2991.0 348.0 7742.0 349.07 2439000.0 367.07 4002000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F2 PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-PGEM (LMFA03010032) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1 INCHIAUX=ZJAZCYLYLVCSNH-JHJVBQTASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F2 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INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=LTERDCBCHFKFRI-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F4 SCANS=69 56.83 48880.0 57.48 523.0 58.97 70060.0 64.68 4531.0 65.36 10040.0 66.41 3929.0 67.05 229300.0 69.08 251900.0 70.96 37230.0 76.84 577.0 79.02 4894.0 80.33 762.0 81.06 15750.0 83.09 39870.0 85.02 45100.0 87.05 6259.0 91.17 37450.0 93.14 205800.0 95.07 1057000.0 97.09 38370.0 99.08 12980.0 101.14 5481.0 103.21 1571.0 104.0 5165.0 105.02 20660.0 107.09 176300.0 108.11 29440.0 109.13 73370.0 111.2 17030.0 112.12 10850.0 115.39 9356.0 117.68 2439.0 119.07 147400.0 120.06 3312.0 121.13 6471000.0 122.17 7375.0 123.13 27720.0 124.67 3798.0 125.28 3390.0 129.22 11070.0 131.06 206200.0 131.77 2306.0 133.12 436800.0 134.19 11530.0 135.14 782000.0 137.05 17810.0 138.78 8782.0 139.41 18500.0 140.96 15670.0 145.02 54910.0 147.11 167200.0 147.81 3114.0 149.16 5735000.0 151.13 43300.0 153.21 15230.0 156.25 9062.0 158.5 13850.0 159.21 17620.0 160.2 574.0 161.17 99900.0 163.13 178400.0 165.07 3032000.0 166.23 116000.0 167.13 22440.0 169.21 2621.0 171.85 6559.0 173.17 94210.0 175.07 9228.0 176.03 339000.0 177.1 811300.0 178.55 5320.0 179.2 7860.0 181.13 3282.0 181.65 1051.0 183.92 6300.0 184.45 3314.0 184.96 15360.0 185.46 4385.0 186.93 28890.0 187.7 9631.0 188.38 15140.0 189.1 165700.0 190.48 3515.0 191.03 169900.0 191.63 3836.0 193.01 703200.0 194.06 2682000.0 198.22 6624.0 198.97 20600.0 199.68 12130.0 201.1 21380.0 203.09 112300.0 204.3 5060.0 205.23 8450.0 207.3 10590.0 209.15 60700.0 213.08 12330.0 213.89 3201.0 215.85 12500.0 217.15 25270.0 219.28 33370.0 221.06 22910.0 223.35 5800.0 224.92 10410.0 226.06 1283.0 227.23 454200.0 228.1 13400.0 230.27 11000.0 235.0 4924.0 237.2 6858.0 238.61 2233.0 243.11 78950.0 243.63 4819.0 245.09 307500.0 245.82 7539.0 246.95 786.0 248.23 717.0 248.84 11900.0 251.26 3003.0 252.53 583.0 253.09 58190.0 257.95 4844.0 261.05 8391.0 266.7 4022.0 271.55 2241.0 272.39 1695.0 276.86 5853.0 278.43 4858.0 281.16 2453000.0 282.6 3065.0 287.29 6312.0 294.8 11120.0 299.12 726300.0 301.24 10640.0 303.32 38200.0 304.93 11880.0 306.7 13860.0 307.42 13060.0 308.92 952.0 310.91 2215.0 325.11 719500.0 330.84 6315.0 343.12 4497000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F5 PEPMASS=323.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11S-HEDE (LMFA03000009) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\[C@@H](O)CCCCCCCCCC(=O)O INCHI=InChI=1S/C20H36O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h7,10,13,16,19,21H,2-6,8-9,11-12,14-15,17-18H2,1H3,(H,22,23)/b10-7-,16-13+/t19-/m1/s1 INCHIAUX=HDMIRVFIVOGVIC-HVLYWLSYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F5 SCANS=70 56.86 3147.0 62.79 2081.0 70.93 7412.0 83.13 482.0 88.77 2295.0 90.92 3210.0 94.99 7718.0 97.34 3515.0 99.02 5384.0 105.72 2102.0 106.89 1303.0 108.87 483.0 113.22 3709.0 113.91 2332.0 120.19 1968.0 123.16 444600.0 124.33 856.0 127.1 6578.0 130.77 2286.0 150.73 2927.0 151.24 19450.0 153.16 124100.0 154.54 3281.0 155.17 24100.0 156.73 5407.0 157.26 879.0 159.93 763.0 169.05 71040.0 173.36 763.0 174.88 9116.0 177.7 516.0 178.96 4420.0 179.52 1076.0 181.0 30930.0 181.59 2787.0 187.13 8330.0 191.2 4216.0 197.28 11420.0 199.07 11670000.0 201.26 3472.0 202.95 19410.0 204.02 875.0 212.71 37080.0 213.32 18040.0 215.03 8456.0 217.4 484.0 218.62 2734.0 222.19 1734.0 225.08 7996.0 225.68 1426.0 247.2 11060.0 254.48 5941.0 261.19 70160.0 269.03 7846.0 271.15 3088.0 274.59 909.0 276.87 4153.0 279.15 61350.0 281.29 596.0 283.32 1561.0 285.26 6694.0 287.12 38460.0 289.28 1128.0 293.05 2638.0 295.11 22230.0 303.01 46560.0 305.14 15890000.0 314.92 3114.0 321.23 100000.0 323.13 18230000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F6 PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HEPE (LMFA03070030) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ INCHIAUX=IDEHSDHMEMMYIR-WSAGHCNZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F6 SCANS=71 56.96 53840.0 57.7 564.0 64.93 8371.0 66.55 6186.0 67.15 21410.0 68.98 110600.0 70.83 5698.0 71.39 839.0 78.61 2117.0 81.1 9050.0 82.83 58440.0 85.31 6283.0 87.3 3307.0 91.46 1144.0 92.95 118700.0 95.07 113200.0 97.04 86900.0 99.04 7544.0 104.93 34880.0 105.63 5041.0 107.03 123200.0 109.09 50570.0 110.81 16040.0 113.12 3209.0 115.11 6144.0 117.23 47820.0 118.9 60200.0 119.47 4502.0 121.09 2442000.0 122.65 8324.0 123.15 71300.0 125.08 32420.0 126.66 4424.0 128.04 2754.0 131.01 59920.0 132.09 1288.0 133.16 136300.0 135.05 75010.0 136.89 2893.0 137.49 4833.0 140.54 3041.0 142.75 28580.0 145.18 3490.0 145.94 5559.0 147.0 110600.0 149.09 1142000.0 150.15 118500.0 151.09 358700.0 153.05 12750.0 155.12 7937.0 156.89 13420.0 157.76 8113.0 159.05 155400.0 161.11 66180.0 162.02 20550.0 163.15 238900.0 165.14 119600.0 167.06 6955000.0 170.65 6944.0 171.27 4446.0 173.04 23190.0 175.1 62090.0 176.97 663700.0 178.67 6440.0 179.39 7275.0 180.14 7457.0 182.48 555.0 183.69 3948.0 184.99 11050.0 186.02 3044.0 186.61 5465.0 187.27 17820.0 187.84 3362.0 195.03 1691000.0 196.75 12060.0 197.71 12840.0 198.94 9669.0 199.83 389.0 201.1 648700.0 202.81 38300.0 203.52 3781.0 205.5 5695.0 211.02 50410.0 211.53 14780.0 214.15 1157.0 217.15 51040.0 219.31 44500.0 220.99 70390.0 223.08 16320.0 227.04 18130.0 230.27 3536.0 231.3 5132.0 237.05 17730.0 239.12 6715.0 243.33 9178.0 244.84 21750.0 245.51 17480.0 255.13 1730000.0 260.94 8900.0 270.89 24540.0 271.58 5735.0 272.73 26900.0 273.26 152300.0 275.32 22530.0 279.05 20350.0 281.27 51020.0 286.86 2346.0 289.13 86010.0 299.13 527500.0 301.0 6332.0 314.92 1146.0 317.06 313400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F7 PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-HETE (LMFA03060085) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ INCHIAUX=GCZRCCHPLVMMJE-RLZWZWKOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F7 SCANS=72 54.92 2394.0 56.96 94320.0 58.98 286900.0 61.12 1086.0 66.83 3560.0 69.09 89640.0 71.02 59730.0 80.22 596.0 81.18 16070.0 82.5 6206.0 83.06 106400.0 84.98 18960.0 88.73 1354.0 90.21 1912.0 92.53 2583.0 93.06 26050.0 95.0 38560.0 96.96 64660.0 99.14 16810.0 103.04 1061.0 105.04 476.0 105.55 10260.0 106.4 1291.0 107.13 52160.0 108.9 32890.0 111.19 15670.0 112.99 241.0 115.24 5653.0 117.06 4725.0 121.19 43850.0 123.15 169100.0 124.94 8126.0 127.09 22730.0 131.11 11780.0 133.98 2088.0 134.64 4961.0 135.26 30890.0 137.26 8394.0 141.17 29040.0 145.16 3186.0 147.16 23000.0 149.11 1532000.0 151.1 319800.0 152.0 1578.0 153.01 54100.0 154.52 10160.0 159.04 35940.0 159.59 2987.0 163.09 27900.0 165.1 113200.0 165.78 15820.0 167.07 22140000.0 169.13 24580.0 172.64 8429.0 175.22 15060.0 176.06 9268.0 177.04 172400.0 179.12 55110.0 180.66 1323.0 181.32 5193.0 183.06 6611.0 185.07 4701.0 185.75 13760.0 186.54 1806.0 188.49 4521.0 189.08 19370.0 191.03 15430.0 191.81 5646.0 193.05 78270.0 193.57 5006.0 195.04 213300.0 200.65 1152.0 203.1 115100.0 207.27 2032.0 209.28 16770.0 211.11 171300.0 213.25 7614.0 221.14 95060.0 223.15 84300.0 224.59 2747.0 225.19 5942.0 229.11 27960.0 231.21 27390.0 232.76 3368.0 233.3 133.0 240.69 4867.0 245.29 19570.0 247.19 12790.0 248.86 58650.0 249.46 5380.0 253.25 3872.0 255.01 10600.0 255.89 1027.0 257.17 584800.0 260.8 1933.0 263.14 30010.0 264.89 7161.0 269.37 2970.0 270.57 922.0 273.09 25020.0 275.15 775300.0 283.09 63780.0 285.28 2701.0 289.26 6363.0 291.16 329700.0 298.96 43090.0 301.11 987900.0 317.07 1425.0 319.12 4090000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F8 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11(12)-EpETE (LMFA03000002) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=QHOKDYBJJBDJGY-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F8 SCANS=73 59.0137 140000.0 69.0344 27000.0 121.1022 39000.0 135.1179 27000.0 149.0972 56000.0 163.1129 30000.0 167.1077 490000.0 179.1078 120000.0 195.1026 28000.0 208.1104 31000.0 255.2119 59000.0 299.2016 26000.0 317.2122 58000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000F9 PEPMASS=279.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HHTrE (LMFA03050002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 INCHIAUX=KUKJHGXXZWHSBG-WBGSEQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000F9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000F9 SCANS=74 55.11 17750.0 56.62 4072.0 57.2 22620.0 58.94 481700.0 59.99 18500.0 61.04 9453.0 66.97 18850.0 69.04 3830.0 70.91 86920.0 78.56 1151.0 79.28 6144.0 81.05 393600.0 82.62 4839.0 83.14 53010.0 84.91 7512.0 86.92 21130.0 90.84 19640.0 93.07 127400.0 96.98 54300.0 99.04 647700.0 100.44 242.0 101.13 2949.0 102.83 2390.0 104.92 14880.0 105.48 8414.0 107.02 90630.0 108.7 5689.0 109.21 34550.0 110.91 13120.0 111.43 1540.0 113.08 1226000.0 116.85 6598.0 118.6 1294.0 119.11 18620.0 122.91 51560.0 123.47 6943.0 125.08 12860.0 127.01 123300.0 129.42 3030.0 133.12 2903.0 135.1 3555000.0 136.36 471.0 137.1 24910.0 138.61 1168.0 139.11 101300.0 140.55 3887.0 141.06 45170.0 143.1 2535.0 144.62 5054.0 145.91 1258.0 146.88 12920.0 147.42 9572.0 149.23 62520.0 152.61 3217.0 153.13 53910.0 155.11 1717.0 158.89 7449.0 159.47 1447.0 161.02 114200.0 163.13 1837000.0 165.0 79930.0 175.04 10130.0 176.94 167600.0 179.02 5738000.0 180.68 15470.0 186.58 4327.0 189.15 1336000.0 193.34 2077.0 199.06 4457.0 200.3 5444.0 201.77 4793.0 205.05 5068.0 205.75 5790.0 206.38 3568.0 207.18 15320.0 207.74 3944.0 209.26 630.0 217.15 3875000.0 218.23 1756.0 220.56 2440.0 221.95 4090.0 223.37 3129.0 224.82 10270.0 225.5 3604.0 233.26 27870.0 234.31 2128.0 235.2 481200.0 243.1 176700.0 245.03 2437.0 247.01 4298.0 248.78 1094.0 250.64 2356.0 251.38 712.0 259.53 2987.0 261.1 4022000.0 277.06 6005.0 279.11 5902000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FA PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=delta-12-PGJ2 (LMFA03010020) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 INCHIAUX=TUXFWOHFPFBNEJ-GJGHEGAFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FA SCANS=75 57.05 1744.0 65.07 10730.0 70.65 802.0 71.16 3190.0 78.97 1045.0 81.06 19680.0 83.06 10590.0 85.14 8870.0 87.32 4817.0 88.61 9650.0 93.84 13970.0 95.09 29620.0 97.24 5463.0 106.27 4681.0 107.06 22830.0 108.95 33200.0 111.22 2949.0 113.09 19530.0 114.85 1869.0 118.89 5516.0 119.4 6000.0 121.11 72150.0 122.1 2824.0 123.33 6064.0 132.03 10240.0 132.81 1161.0 133.74 7869.0 134.93 37090.0 147.19 25570.0 148.85 3877.0 151.05 10380.0 152.76 1644.0 153.39 1742.0 156.78 12460.0 157.81 30290.0 158.33 7131.0 158.84 5884.0 160.02 7732.0 160.84 23280.0 161.48 7897.0 162.18 1852.0 163.11 12150.0 163.63 1676.0 165.03 7605.0 169.33 8956.0 170.86 14260.0 171.65 20080.0 172.94 33510.0 173.66 12620.0 175.06 97400.0 176.01 1502.0 178.78 2329.0 181.24 3066.0 186.28 8393.0 186.84 9589.0 187.44 27390.0 188.11 4628.0 189.09 8499000.0 190.9 9389.0 191.48 3506.0 192.89 8093.0 197.21 9361.0 200.12 3517.0 203.04 84220.0 203.6 31140.0 205.56 5517.0 207.08 128900.0 207.58 11650.0 213.23 11770.0 214.74 13800.0 215.34 69200.0 216.95 81990.0 217.54 20990.0 220.76 12070.0 224.54 10080.0 230.02 3679.0 230.96 31580.0 231.69 4129.0 233.11 8734000.0 242.69 4219.0 243.28 18050.0 253.37 2109.0 255.9 5270.0 258.51 2774.0 259.2 2177.0 265.44 1542.0 271.12 13230000.0 272.54 6489.0 279.06 974.0 284.64 1948.0 288.97 7288.0 289.49 5065.0 290.19 3638.0 293.65 2914.0 297.16 115700.0 297.75 6765.0 298.85 1550.0 304.53 459.0 315.09 9859000.0 333.07 323900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FB PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-epi-LTB4 (LMFA03020015) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 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220.3 4629.0 220.94 2472.0 221.69 752.0 222.29 7812.0 222.79 32430.0 223.46 20990.0 224.64 23150.0 225.43 18760.0 230.36 12710.0 232.41 3398.0 234.28 3773.0 239.07 111600.0 239.58 6160.0 243.3 1940.0 244.2 2247.0 245.19 649800.0 248.25 2284.0 249.54 5280.0 255.12 632700.0 255.67 15500.0 257.14 208000.0 257.99 382.0 260.88 2876.0 263.19 57910.0 273.15 2477000.0 279.19 16370.0 281.35 13200.0 284.04 1050.0 291.18 91140.0 291.69 13690.0 293.28 2204.0 299.12 718100.0 305.53 1929.0 306.99 7401.0 307.5 1500.0 314.32 2471.0 317.12 5968000.0 319.72 556.0 330.95 5486.0 335.13 9879000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FC PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-12-HEPE (LMFA03070031) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ INCHIAUX=MCRJLMXYVFDXLS-QGQBRVLBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FC SCANS=77 54.77 4221.0 56.91 24090.0 58.87 187200.0 65.04 8663.0 66.27 4963.0 67.17 20120.0 68.49 769.0 69.06 51760.0 71.0 34780.0 80.08 1806.0 81.0 133500.0 82.29 16090.0 82.91 107300.0 85.09 14110.0 86.51 657.0 90.86 40060.0 91.46 4172.0 93.07 138100.0 95.06 94690.0 95.75 4700.0 96.93 148.0 98.57 668.0 100.96 7023.0 103.92 1761.0 105.13 6761.0 105.91 6076.0 107.1 294600.0 107.97 999.0 109.08 316900.0 110.75 7210.0 111.94 1731.0 112.9 4682.0 113.6 976.0 114.71 3020.0 115.44 4192.0 117.12 48850.0 119.06 193000.0 121.03 186800.0 122.45 7194.0 123.18 15510.0 127.02 7135.0 130.94 25480.0 133.05 104300.0 135.09 1047000.0 137.11 216000.0 138.74 6420.0 139.47 6439.0 143.24 12660.0 145.06 147800.0 147.05 66280.0 147.91 11800.0 149.06 160300.0 149.71 4986.0 151.1 131200.0 153.12 136700.0 158.44 9283.0 159.07 30820.0 159.79 1679.0 161.15 235900.0 163.09 677400.0 164.59 7474.0 165.21 9693.0 166.92 11110.0 170.82 2848.0 172.94 34140.0 174.94 2788.0 176.98 169200.0 179.04 2484000.0 180.15 151800.0 181.11 65490.0 182.6 1847.0 183.15 5129.0 185.14 22420.0 187.24 24300.0 188.96 75710.0 190.09 13670.0 195.36 2217.0 197.06 10290.0 198.44 3111.0 201.11 426500.0 202.89 4438.0 203.64 5569.0 204.23 3982.0 207.06 109400.0 207.98 646000.0 209.31 3269.0 212.05 3533.0 215.2 3274.0 216.14 1440.0 218.92 10830.0 219.51 6236.0 221.11 21140.0 222.76 9502.0 223.29 22250.0 225.38 3468.0 227.19 20800.0 229.79 2314.0 231.21 16550.0 242.73 1777.0 243.23 7574.0 243.8 2699.0 252.61 6286.0 253.18 881.0 255.15 1374000.0 257.49 1895.0 258.88 4229.0 262.63 3662.0 263.56 2551.0 271.18 7640.0 273.05 267400.0 280.79 10420.0 281.41 5529.0 299.1 448700.0 300.75 6306.0 314.68 404.0 315.21 3882.0 317.11 763000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FD PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-HETE (LMFA03060088) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ INCHIAUX=ZNHVWPKMFKADKW-VXBMJZGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FD SCANS=78 57.0 4186.0 58.96 14250.0 66.55 2635.0 68.63 2353.0 69.23 6459.0 76.9 378.0 78.66 442.0 79.3 3084.0 80.88 11160.0 82.58 270.0 85.05 4389.0 87.07 12260.0 88.97 621.0 90.49 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220.88 18050.0 222.71 1636.0 225.2 3302.0 226.99 3907.0 228.93 8541.0 229.51 2250.0 230.69 15180.0 232.96 11800.0 234.96 60920.0 236.46 4157.0 236.99 22550.0 238.94 42100.0 240.58 1573.0 241.34 3227.0 242.54 3109.0 246.06 3063.0 248.7 4811.0 249.38 3793.0 251.08 23310.0 252.54 1306.0 253.14 531.0 255.08 42410.0 257.15 383100.0 258.97 83010.0 260.91 14040.0 270.89 19040.0 271.41 6232.0 272.49 2281.0 273.35 4809.0 275.18 59730.0 276.96 1285.0 278.91 92700.0 280.57 9316.0 281.32 3497.0 282.88 1722.0 283.51 8639.0 288.68 2345.0 289.72 359.0 290.95 13790.0 298.43 3117.0 298.96 72040.0 301.1 314500.0 302.79 2292.0 319.07 1091000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FE PEPMASS=329.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-PGFM (LMFA03010139) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCCC(=O)CC[C@@H]1[C@@H](CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1 INCHIAUX=IGRHJCFWWOQYQE-SYQHCUMBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FE SCANS=79 59.16 1677.0 69.18 5529.0 72.74 3346.0 81.19 344.0 88.94 1897.0 91.42 564.0 109.32 3031.0 115.03 2768.0 116.65 750.0 123.09 14490.0 124.97 3915.0 128.77 7594.0 134.57 4517.0 145.02 2690.0 148.82 12880.0 161.21 7983.0 171.62 901.0 172.74 3733.0 177.17 784.0 179.37 2237.0 182.89 1208.0 186.54 1204.0 187.11 15830.0 189.15 2966.0 199.3 403.0 200.5 4228.0 203.25 9627.0 207.25 274.0 208.54 5250.0 216.53 7632.0 217.15 5054.0 224.57 1753.0 229.26 332.0 235.59 31910.0 236.75 133100.0 237.46 3094.0 239.05 39310.0 241.4 1542.0 249.35 1009.0 251.42 95.0 252.83 1919.0 266.71 483.0 267.27 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10230.0 299.05 568900.0 301.27 545.0 314.83 3703.0 315.49 1836.0 317.04 3133000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FG PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13(14)-EpDPE (LMFA04000036) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=DCFKVKFLEPMEGT-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FG SCANS=81 55.36 5015.0 56.86 7381.0 57.45 5787.0 58.23 2915.0 58.98 15010.0 67.08 13730.0 69.18 27510.0 70.72 12360.0 71.43 6792.0 72.7 8291.0 81.05 8132.0 83.06 21380.0 90.79 4563.0 91.41 311.0 93.09 42790.0 95.05 55960.0 97.35 2630.0 104.92 12970.0 107.07 147700.0 107.97 2341.0 108.52 3681.0 109.14 70640.0 110.77 5532.0 112.63 2279.0 113.26 23820.0 114.69 2705.0 116.64 2296.0 117.22 1420.0 119.11 43630.0 120.59 6018.0 121.24 153700.0 121.92 7047.0 122.44 7789.0 128.54 3232.0 129.16 1971.0 133.03 66630.0 134.02 2072.0 135.03 67640.0 135.58 2168.0 136.54 8999.0 137.24 58850.0 141.19 2804.0 143.25 18120.0 144.71 7555.0 145.49 5362.0 146.34 1048.0 147.11 5581.0 148.35 1797.0 149.1 195800.0 149.7 8961.0 150.32 2729.0 151.17 64440.0 152.21 3085.0 153.3 21850.0 154.95 3275.0 157.2 5546.0 158.97 17470.0 161.09 646200.0 162.58 4413.0 163.1 41790.0 164.11 4636.0 165.06 49020.0 165.77 3306.0 166.93 25160.0 167.43 3221.0 169.04 4475.0 171.08 9126.0 171.61 2088.0 173.03 20880.0 175.01 182700.0 177.06 133400.0 184.04 2187.0 184.93 8131.0 186.02 1048.0 187.2 11510.0 189.1 150600.0 190.19 2309.0 191.02 81430.0 193.1 1094000.0 194.1 2073.0 198.6 1359.0 201.0 45400.0 203.17 57530.0 203.69 3821.0 205.18 491100.0 206.46 39110.0 207.29 16230.0 213.22 9053.0 214.58 7306.0 215.16 12340.0 217.28 10850.0 221.13 202900.0 222.08 2743.0 222.84 6485.0 227.27 150100.0 231.07 4702.0 231.6 7430.0 232.96 61290.0 234.05 561900.0 236.68 5246.0 237.5 4532.0 239.25 1788.0 240.27 3305.0 243.2 7437.0 245.19 29880.0 249.33 6731.0 251.26 8922.0 253.05 14080.0 254.86 10430.0 255.67 4000.0 265.29 6410.0 270.49 11460.0 273.21 2711.0 275.1 11360.0 279.37 5741.0 281.11 1178000.0 283.43 18360.0 289.09 4073.0 295.22 7133.0 298.99 129900.0 300.02 2060.0 325.17 456400.0 341.44 8163.0 343.12 709600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FH PEPMASS=361.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-DiHDPE (LMFA04000041) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=LINXWSBRRJSWHL-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FH SCANS=82 52.91 2768.0 55.03 44950.0 57.06 142400.0 58.0 361100.0 58.91 942000.0 60.66 4471.0 61.31 4881.0 62.87 1839.0 65.32 3606.0 67.13 59740.0 68.63 11690.0 69.19 73880.0 71.06 390800.0 73.07 3249000.0 76.91 4459.0 78.66 1215.0 79.21 1567.0 80.01 26810.0 81.07 243800.0 83.02 502000.0 83.96 60980.0 85.02 424200.0 87.04 188700.0 90.51 1851.0 91.09 31450.0 93.08 251500.0 95.03 1202000.0 97.04 555200.0 98.33 3323.0 99.03 161800.0 99.67 6169.0 101.17 32730.0 105.0 81160.0 105.79 42430.0 107.09 1182000.0 108.07 2811.0 109.15 626000.0 110.11 113400.0 111.03 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306.71 4268.0 307.39 20660.0 309.46 2319.0 313.28 7139.0 315.1 64110.0 317.19 20570.0 317.76 3057.0 320.59 5197.0 322.54 1770.0 323.12 8020.0 325.1 1038000.0 333.39 1482.0 340.35 5308.0 343.12 2499000.0 358.57 461.0 359.23 28610.0 361.14 18750000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FI PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 INCHIAUX=VSRXYLYXIXYEST-KZTWKYQFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FI SCANS=83 56.88 3307.0 58.61 2357.0 66.94 2456.0 71.1 716.0 79.98 6834.0 81.15 6384.0 83.05 403.0 84.75 178.0 85.32 3294.0 86.79 805.0 91.26 4514.0 93.02 21850.0 95.02 634200.0 97.74 368.0 98.83 4547.0 107.2 13720.0 108.35 2114.0 109.14 24620.0 110.9 53810.0 111.46 3403.0 113.16 692300.0 115.23 5578.0 119.4 2621.0 121.08 223300.0 123.02 19370.0 123.61 1950.0 125.05 4397.0 126.76 1289.0 127.26 570.0 134.56 2261.0 135.43 950.0 139.16 7654.0 141.09 2665.0 145.1 305.0 147.05 15730.0 149.29 12280.0 149.82 407.0 151.28 13140.0 158.63 2787.0 163.11 1192000.0 170.67 7147.0 171.28 2312.0 172.69 2442.0 173.22 9045.0 175.1 22430000.0 179.01 29660.0 189.11 509200.0 191.19 168.0 193.24 19940.0 199.23 7295.0 200.44 3498.0 201.06 24820.0 202.55 9007.0 203.2 28220.0 204.36 5047.0 205.01 12970.0 205.7 5451.0 207.07 27040000.0 211.22 3101.0 213.25 3570.0 214.74 7777.0 215.43 3605.0 217.21 26140.0 218.02 1084.0 219.08 5829000.0 221.03 10600.0 225.08 320700.0 231.58 4285.0 233.32 3961.0 235.12 425400.0 237.04 64860.0 237.74 5329.0 242.62 4903.0 244.9 2066.0 261.02 5765.0 261.95 2701.0 269.95 586.0 271.11 465700.0 272.5 7959.0 276.15 1340.0 276.92 1647.0 279.11 27900.0 281.14 2903.0 284.52 6010.0 287.55 2720.0 289.05 17080.0 291.52 233.0 297.1 596700.0 306.45 213.0 309.23 1780.0 315.09 63700000.0 324.17 2371.0 329.83 1468.0 333.11 159100000.0 351.11 6447000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FJ PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 INCHIAUX=CDUVSQMTLOYKTR-ZHALLVOQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FJ SCANS=84 56.74 7464.0 57.42 927.0 58.57 315.0 79.25 8893.0 81.06 6869.0 83.11 3083.0 84.96 4104.0 86.66 2203.0 90.57 1862.0 93.04 2335.0 95.42 3469.0 97.16 3418.0 108.95 2971.0 109.57 1373.0 113.09 401100.0 114.88 6706.0 123.03 72620.0 123.55 5984.0 130.77 3833.0 134.63 5226.0 135.68 2856.0 136.76 3774.0 137.34 10760.0 140.94 1778.0 145.0 9027.0 157.35 1285.0 164.81 10130.0 168.57 2267.0 176.49 3085.0 176.99 78900.0 177.56 9761.0 185.07 305100.0 188.45 11050.0 197.14 94610.0 203.44 481.0 204.82 3127.0 206.69 2333.0 209.08 894200.0 218.41 1458.0 219.05 3412.0 221.1 1381000.0 227.02 10960.0 227.64 2688.0 229.56 743.0 231.03 6673.0 234.48 3814.0 235.16 17260.0 239.18 21470.0 240.25 3827.0 245.33 16690.0 246.01 1957.0 255.55 2538.0 257.23 2402.0 259.19 1901.0 263.1 2628.0 273.78 5659.0 278.7 2390.0 279.9 11520.0 281.1 13200.0 282.98 4006.0 289.96 3298.0 309.88 2639.0 317.08 2377000.0 324.72 4532.0 335.1 39120000.0 353.11 503700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FK PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 INCHIAUX=CUJMXIQZWPZMNQ-XYYGWQPLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FK SCANS=85 57.06 11880.0 58.87 8396.0 79.43 2131.0 80.95 2957.0 83.26 7777.0 84.96 8343.0 93.03 5118.0 94.63 1445.0 103.26 3090.0 106.22 2862.0 107.19 2985.0 109.06 350800.0 109.92 2078.0 110.66 5681.0 111.31 9010.0 113.1 259400.0 115.18 5161.0 121.15 41440.0 123.15 31740.0 125.13 13580.0 126.79 3118.0 127.3 13720.0 135.26 6172.0 136.7 6242.0 137.27 70540.0 145.17 7081.0 146.9 5270.0 149.23 3571.0 150.94 8710.0 153.6 2728.0 157.39 5674.0 159.25 4319.0 161.27 8172.0 163.16 223700.0 165.13 1870.0 169.21 4684.0 172.69 6161.0 175.12 1499000.0 177.02 25730.0 181.14 2822.0 182.97 66390.0 183.5 2090.0 185.11 66640.0 185.77 5274.0 187.2 4720.0 187.85 1737.0 188.39 7541.0 189.13 61690.0 191.12 73700.0 192.45 10880.0 193.13 174.0 195.12 233100.0 196.63 1487.0 197.14 51430.0 202.22 5028.0 203.98 86480.0 205.99 195000.0 207.03 948100.0 209.04 181400.0 214.51 588.0 215.33 3463.0 215.88 4338.0 216.51 3344.0 217.17 62290.0 218.0 17240.0 219.17 302700.0 221.09 42380.0 225.19 14520.0 229.38 23370.0 231.25 22910.0 233.2 37010.0 235.12 985600.0 238.51 2915.0 239.03 44940.0 242.74 1827.0 243.37 1215.0 246.58 4018.0 247.82 4288.0 250.87 3202.0 251.44 5395.0 253.24 1453.0 254.89 2137.0 258.8 795.0 260.81 1500.0 261.71 12780.0 263.07 48460.0 263.75 9584.0 265.23 2341.0 271.15 389900.0 273.4 1469.0 274.99 7097.0 276.02 9741.0 277.92 2366.0 285.05 1269.0 289.14 196200.0 297.23 135300.0 299.09 3052.0 303.34 1286.0 306.49 1026.0 315.1 2602000.0 318.31 2883.0 331.5 1456.0 333.1 36440000.0 350.54 17400.0 351.17 123100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FL PEPMASS=369.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2 (LMFA03030002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=XNRNNGPBEPRNAR-JQBLCGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FL SCANS=86 57.13 5192.0 68.86 854.0 81.65 3147.0 93.09 5119.0 100.89 3452.0 107.55 3558.0 111.45 2659.0 112.62 692.0 115.23 3496.0 123.27 14570.0 125.11 73810.0 140.87 2712.0 141.56 6436.0 149.02 5241.0 151.03 69300.0 153.27 720.0 157.06 11710.0 159.11 29080.0 163.05 8589.0 163.59 20670.0 166.95 8728.0 169.08 15790000.0 170.96 7316.0 171.53 3606.0 172.8 5138.0 173.58 7358.0 175.21 26500.0 177.06 535300.0 181.13 3719.0 182.67 10350.0 191.13 5056.0 195.07 11770000.0 198.89 4730.0 201.31 18690.0 206.78 9364.0 208.94 16390.0 211.23 2914.0 215.3 3143.0 218.68 7272.0 222.96 9840.0 229.16 4637.0 231.25 798.0 232.79 27600.0 233.33 12920.0 234.87 39440.0 242.71 1537.0 246.72 13680.0 247.29 6025.0 249.05 528.0 256.67 2022.0 262.7 12030.0 265.38 16600.0 268.85 411.0 271.16 76130.0 276.7 4528.0 278.94 21860.0 280.6 689.0 281.22 14520.0 289.15 787300.0 295.03 17840.0 297.04 40960.0 297.59 7462.0 301.1 1581.0 304.47 12320.0 307.08 560700.0 315.03 481600.0 321.59 4816.0 325.11 2306000.0 330.83 23410.0 333.08 319000.0 337.76 3928.0 350.99 125000.0 369.11 3836000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FM PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 INCHIAUX=VKTIONYPMSCHQI-XAGFEHLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FM SCANS=87 56.82 44540.0 57.42 7415.0 58.98 21390.0 66.96 361.0 70.83 23290.0 81.26 11400.0 83.0 80170.0 85.12 17100.0 91.38 356.0 92.63 2134.0 93.26 10380.0 94.93 22440.0 95.46 1692.0 97.04 72530.0 97.54 1515.0 99.12 18810.0 101.12 18120.0 105.13 53830.0 107.01 20560.0 109.0 132400.0 110.68 1855.0 111.2 20340.0 111.86 2647.0 113.09 1230000.0 114.69 4244.0 115.4 512.0 118.5 935.0 119.32 18030.0 121.07 45460.0 122.27 6875.0 123.17 159100.0 124.75 10440.0 125.38 11490.0 127.04 39770.0 127.62 5094.0 129.15 10910.0 130.7 3096.0 132.52 2434.0 133.08 4544.0 135.12 178800.0 136.63 4393.0 138.65 5042.0 139.25 59260.0 142.96 8232.0 144.93 19560.0 147.15 77610.0 149.09 13880.0 151.03 151200.0 157.12 13920.0 159.17 105100.0 160.18 3309.0 161.11 807.0 161.96 8084.0 163.02 140800.0 165.1 546000.0 167.43 16490.0 169.26 6473.0 171.29 2457.0 173.18 36280.0 175.14 25060.0 177.11 442600.0 180.28 7864.0 181.08 25300.0 183.13 1670000.0 185.08 21730.0 186.29 9722.0 189.05 26230.0 191.09 1046000.0 193.04 54620.0 194.99 1420000.0 196.61 8905.0 197.25 1519.0 199.16 7418.0 201.32 21660.0 202.03 2692.0 203.13 105400.0 204.59 1563.0 206.03 13080.0 207.03 22290.0 209.06 795100.0 215.58 891.0 217.11 104000.0 219.14 130800.0 221.09 213700.0 222.12 6386.0 223.1 880600.0 225.95 10320.0 226.78 20170.0 227.66 16880.0 232.66 6305.0 234.65 5621.0 235.16 174000.0 237.49 16630.0 241.06 3387.0 242.81 3920.0 247.49 3667.0 251.13 60220.0 261.21 16030.0 264.03 25180.0 273.07 169000.0 275.5 2685.0 276.75 8730.0 279.38 3593.0 280.79 7194.0 281.36 4390.0 282.65 5620.0 283.52 6211.0 284.94 12790.0 286.66 3300.0 289.42 5741.0 291.15 2607000.0 298.99 77760.0 299.5 16360.0 306.91 10240.0 307.65 1974.0 309.02 263700.0 309.54 14000.0 312.41 1509.0 314.92 16090.0 315.71 7531.0 317.08 907300.0 325.59 4016.0 332.59 9101.0 335.11 935900.0 350.67 4085.0 353.13 39400000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FN PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 INCHIAUX=CIXGXJHOQWHINC-NFAWXSAZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FN SCANS=88 51.2 432.0 52.08 6319.0 56.07 1682.0 57.01 867100.0 57.91 6337.0 59.0 3173000.0 60.83 951.0 65.0 10130.0 66.73 1354.0 67.27 4763.0 69.06 16880.0 71.01 1854000.0 78.97 31610.0 79.79 29870.0 81.0 978200.0 82.99 34330.0 85.04 256600.0 91.05 288500.0 93.0 608200.0 94.98 118900.0 95.89 281.0 97.0 223400.0 99.03 75680.0 103.04 2560.0 106.06 496600.0 107.05 222800.0 109.02 16400000.0 110.25 43460.0 111.0 268300.0 113.07 13450000.0 115.18 51900.0 118.44 10990.0 119.13 72100.0 121.06 16030000.0 122.57 6877.0 123.18 36460.0 124.18 93140.0 125.13 108800.0 129.09 2422000.0 131.02 2807.0 132.2 635.0 133.13 13690.0 135.08 709200.0 136.03 880800.0 137.09 1092000.0 139.1 385000.0 141.09 741500.0 143.0 25680.0 144.01 552.0 144.93 21110.0 146.08 16090.0 146.99 181300.0 147.89 377700.0 148.94 241000.0 149.97 536200.0 151.15 88010.0 153.03 2244000.0 157.54 4723.0 158.22 5951.0 159.05 5815.0 160.2 7756.0 160.9 42880.0 161.94 240700.0 163.02 423800.0 164.07 1553000.0 165.1 389100.0 166.42 3315.0 171.06 27530.0 174.98 12340.0 175.96 43620.0 177.05 51790.0 178.12 163700.0 179.03 115300.0 180.26 1078.0 181.0 74480.0 185.75 7206.0 186.68 3531.0 189.07 244400.0 190.02 229100.0 191.16 122100.0 191.99 405800.0 197.9 3870.0 199.03 36600.0 201.07 281900.0 202.51 4079.0 203.31 10050.0 204.14 59690.0 205.02 191.0 205.97 790800.0 207.07 5586000.0 215.0 4193.0 215.88 1554.0 217.12 949600.0 219.09 1905000.0 222.08 26420.0 224.86 8878.0 228.22 2964.0 231.02 353.0 232.12 390.0 233.24 39420.0 234.01 2683.0 235.1 1687000.0 238.47 4287.0 241.02 27690.0 243.05 165100.0 245.27 325.0 246.08 2885.0 253.08 28670.0 256.49 3513.0 259.15 934.0 261.05 7103000.0 279.05 4486000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FO PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 INCHIAUX=FGACPXKRXBKDQL-MGPQQGTHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FO SCANS=89 53.26 2020.0 55.07 419.0 55.92 788.0 56.99 1018000.0 58.97 1286000.0 61.35 2325.0 65.09 26800.0 66.7 1698.0 67.24 37070.0 69.25 7512.0 71.02 323800.0 75.22 375.0 76.62 4658.0 79.92 326800.0 80.97 3053000.0 82.82 14010.0 83.38 2868.0 84.98 189500.0 88.8 1352.0 91.0 29030.0 92.96 863100.0 94.19 3002.0 95.1 15960.0 97.02 129200.0 98.14 4216.0 98.94 50680.0 103.13 14680.0 105.7 23280.0 107.03 1213000.0 109.03 98830000.0 110.23 12230.0 111.08 40010.0 113.09 57620000.0 114.97 29250.0 119.12 20660.0 121.08 12290000.0 122.86 13190.0 123.99 34580.0 125.16 539800.0 127.04 83400.0 127.55 1427.0 128.51 2547.0 133.09 747.0 134.98 212800.0 136.19 3968.0 137.09 138500.0 138.63 17880.0 139.13 203400.0 141.2 8444.0 142.63 13880.0 147.02 18160.0 150.88 31100.0 153.03 6151000.0 160.99 40390.0 161.62 1374.0 162.94 22520.0 163.92 190400.0 165.03 1753000.0 168.04 710.0 170.15 3027.0 170.98 165300.0 173.74 10460.0 177.08 104900.0 178.67 86.0 179.2 7519.0 181.09 56720.0 182.9 2758.0 189.04 13150.0 191.52 1471.0 193.16 59940.0 193.84 786.0 199.28 13390.0 200.73 7450.0 203.29 2079.0 206.11 167100.0 207.09 126500.0 213.56 6778.0 217.09 29420000.0 219.09 77830.0 219.63 5660.0 220.63 1012.0 227.73 554.0 231.41 6566.0 232.76 110.0 233.41 5737.0 235.13 1285000.0 237.44 2869.0 246.74 2744.0 256.56 3861.0 260.97 249700.0 266.75 1525.0 271.73 4312.0 279.02 11510000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FP PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-13-HDoHE (LMFA04000029) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=SEVOKGDVLLIUMT-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FP SCANS=90 54.86 2783.0 56.71 4392.0 57.42 2488.0 58.52 7761.0 59.06 66900.0 64.94 4646.0 66.65 7543.0 67.31 53090.0 68.97 55530.0 70.93 23080.0 71.46 1588.0 77.36 1555.0 79.35 2688.0 79.89 10740.0 81.0 68510.0 83.0 140900.0 84.93 1404.0 86.61 8016.0 91.08 46120.0 92.98 147100.0 93.5 13960.0 95.03 256300.0 95.62 14030.0 96.9 14680.0 99.2 13900.0 101.1 3958.0 102.85 5478.0 104.58 1268.0 105.1 61140.0 106.55 29700.0 107.2 149600.0 109.03 93860.0 111.18 13420.0 114.97 19290.0 117.03 32260.0 119.15 168600.0 121.12 3512000.0 122.13 3267.0 123.03 155600.0 127.2 13650.0 128.28 3524.0 128.94 9840.0 131.14 149800.0 133.09 320200.0 134.28 3313.0 135.13 283400.0 136.83 3789.0 139.14 11170.0 141.17 19430.0 143.11 78280.0 144.55 2667.0 145.35 40180.0 147.17 174300.0 148.26 4441.0 149.17 1535000.0 150.39 84430.0 151.29 46060.0 151.98 2998.0 153.04 26190.0 153.58 4103.0 156.12 5459.0 157.86 25290.0 159.12 568500.0 161.11 212900.0 163.15 240200.0 165.11 379000.0 167.15 73030.0 168.83 22560.0 169.5 7262.0 171.38 4505.0 171.99 11730.0 172.93 85130.0 173.46 17420.0 175.1 470200.0 175.91 5317.0 177.09 1418000.0 178.06 2509.0 179.01 39640.0 179.66 17330.0 180.99 20990.0 183.98 31580.0 184.67 14990.0 185.27 26490.0 185.89 3843.0 186.41 4924.0 187.14 117400.0 188.33 4958.0 189.1 402800.0 190.22 1058.0 191.1 288500.0 191.91 8690.0 193.09 11010000.0 194.57 28760.0 195.33 22090.0 198.06 20560.0 199.93 3780.0 201.14 62190.0 203.07 618500.0 204.28 2081.0 205.55 5462.0 206.26 4034.0 207.08 24140.0 208.71 7430.0 211.06 5678.0 211.78 1501.0 212.46 9314.0 213.2 62610.0 215.07 6315.0 217.12 13950.0 217.92 8735.0 219.05 20960.0 221.14 2287000.0 222.27 180000.0 223.21 18670.0 224.79 15490.0 226.02 2355.0 227.17 1002000.0 228.47 2720.0 229.05 18100.0 229.61 8053.0 230.2 3215.0 234.61 9984.0 237.11 44970.0 240.08 11390.0 240.86 5476.0 241.45 15230.0 243.08 65600.0 244.33 10540.0 245.18 60720.0 247.02 56530.0 247.61 6535.0 249.01 42750.0 249.53 3462.0 253.01 11690.0 253.55 2650.0 255.0 9093.0 255.7 3513.0 257.49 586.0 258.26 10300.0 260.36 1078.0 267.24 3732.0 268.58 5425.0 269.31 6172.0 271.05 39230.0 271.58 3252.0 274.85 34410.0 279.7 865.0 281.14 6355000.0 284.93 13340.0 285.86 16870.0 287.28 37960.0 294.67 4907.0 295.17 10520.0 297.15 8015.0 299.13 790400.0 300.7 2015.0 301.55 2447.0 306.8 34580.0 307.37 22270.0 311.35 13570.0 313.47 12580.0 315.14 50890.0 325.12 1631000.0 341.04 20570.0 343.12 2425000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FQ PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Coriolic acid (LMFA02000154) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ INCHIAUX=HNICUWMFWZBIFP-BSZOFBHHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FQ SCANS=91 55.29 3353.0 56.96 22490.0 58.94 95630.0 67.34 3069.0 71.09 12790.0 78.9 4648.0 81.28 3629.0 82.97 47180.0 85.07 9377.0 86.19 1230.0 86.92 4726.0 96.98 76330.0 98.69 8543.0 99.3 20330.0 103.07 997.0 109.01 27030.0 110.85 4716.0 113.04 378800.0 115.34 4390.0 116.67 3233.0 117.2 260.0 120.81 2095.0 121.49 2786.0 123.11 8021.0 124.97 39300.0 133.31 4237.0 135.4 862.0 137.38 3048.0 138.7 2984.0 141.42 4974.0 146.03 1882.0 147.85 3573.0 151.23 11350.0 155.28 2941.0 159.29 1688.0 164.88 14460.0 167.08 1792.0 168.85 18490.0 173.15 3074.0 175.2 6887.0 177.09 221700.0 178.06 5116.0 179.07 523900.0 181.12 211100.0 182.05 13120.0 182.85 6459.0 195.07 7248000.0 196.3 926.0 197.22 15930.0 197.73 4551.0 199.11 8270.0 205.21 33800.0 207.91 946.0 219.77 832.0 222.41 7925.0 223.29 15770.0 223.95 2742.0 225.02 3492.0 225.85 2660.0 226.51 2400.0 228.97 3869.0 233.17 154400.0 234.82 12220.0 241.2 4156.0 246.58 4453.0 249.08 20430.0 249.69 3454.0 251.17 126200.0 252.04 1563.0 259.11 83390.0 260.83 3064.0 261.34 2604.0 274.91 55270.0 275.48 4313.0 277.12 6887000.0 293.13 106600.0 295.12 23160000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FR PEPMASS=347.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17S-HDoTE (LMFA04000114) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H36O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11,13,16,19,21,23H,2-4,9-10,12,14-15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,19-16+/t21-/m0/s1 INCHIAUX=JALSVOZEVSMDLQ-IZCUWNJCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FR SCANS=92 54.93 18920.0 55.46 923.0 57.03 135700.0 57.74 740.0 59.0 691500.0 65.02 12020.0 67.12 94430.0 68.54 693.0 69.16 8737.0 70.59 8220.0 71.11 175000.0 72.54 3588.0 77.0 986.0 79.02 5641.0 79.58 828.0 80.17 5341.0 81.06 134000.0 83.02 266100.0 84.93 63770.0 85.85 1317.0 86.98 24620.0 91.12 77840.0 93.04 377000.0 95.06 94990.0 97.12 273300.0 99.06 1296000.0 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257.09 8929000.0 258.22 76820.0 259.09 441200.0 260.08 5602.0 260.89 26480.0 261.52 3606.0 262.03 711.0 263.12 55130.0 263.64 5545.0 265.38 3179.0 267.12 368500.0 269.16 16740.0 269.87 8448.0 271.09 813000.0 273.1 666200.0 274.05 766.0 275.08 51890000.0 276.12 11520000.0 277.27 17100.0 279.15 12160.0 281.16 181800.0 283.13 107700000.0 284.29 7347.0 285.1 380900.0 286.23 13490.0 287.06 69980.0 287.57 403.0 288.19 6756.0 289.14 363700.0 289.87 4042.0 291.11 422800.0 293.14 5381.0 296.65 10820.0 297.31 10950.0 298.07 5389.0 298.61 2701.0 299.19 441000.0 301.13 7082000.0 302.55 11850.0 303.17 285800.0 307.11 127900.0 309.11 2747000.0 311.01 38130.0 311.57 178.0 312.17 754.0 315.02 80520.0 315.55 2785.0 317.15 1399000.0 325.03 185100.0 327.1 120300000.0 329.08 131300.0 340.93 1761.0 343.09 1386000.0 345.13 116800000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FT PEPMASS=345.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ 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252.35 6313.0 253.19 73290.0 254.04 9263.0 255.14 899000.0 256.26 3939.0 257.04 59060.0 257.6 1799.0 258.43 9543.0 259.1 32490.0 260.36 2140.0 263.61 2217.0 267.08 672200.0 269.38 2939.0 270.14 4699.0 271.05 114700.0 271.93 6449.0 273.17 659300.0 274.13 36920.0 275.1 5044.0 275.76 953.0 276.89 21160.0 279.39 12080.0 280.56 7274.0 281.1 127200.0 281.73 3589.0 283.14 61180000.0 286.13 725.0 286.66 1670.0 288.69 966.0 289.24 2973.0 291.11 129100.0 292.91 6333.0 299.13 766200.0 301.13 17400000.0 302.97 23130.0 303.63 2090.0 306.86 28550.0 307.44 1549.0 309.11 987900.0 315.02 3735.0 316.66 1508.0 317.2 54350.0 325.54 6355.0 327.1 24020000.0 329.75 8435.0 341.26 1832.0 343.07 372900.0 345.13 21150000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FU PEPMASS=345.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)19(20)-EpDTE (LMFA04000111) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H34O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,14,16,20-21H,2,5-6,11-13,15,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,16-14- INCHIAUX=LKOFAUCMWTWGQQ-OUVYEZRBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FU SCANS=95 52.9 404.0 54.85 25780.0 57.03 121900.0 57.77 6971.0 59.01 646000.0 65.01 19040.0 67.07 117400.0 68.59 3560.0 69.1 86940.0 71.08 2527000.0 72.81 10160.0 73.41 2216.0 74.89 377.0 79.1 7056.0 79.86 8419.0 81.05 169700.0 83.06 462600.0 85.01 196500.0 85.99 2527.0 87.05 305400.0 88.75 6118.0 90.95 103000.0 91.46 10190.0 93.09 243900.0 93.9 5000.0 95.02 169600.0 97.04 1609000.0 98.48 1805.0 99.04 31360.0 100.12 1832.0 101.09 84190.0 102.09 3098.0 102.96 11680.0 104.17 4827.0 105.11 230800.0 105.87 4694.0 107.09 608200.0 109.09 211200.0 110.58 7096.0 111.11 162000.0 111.97 4753.0 112.97 56570.0 113.78 8630.0 114.43 3393.0 115.07 95890.0 117.12 316900.0 119.14 186000.0 120.04 2044.0 121.08 472900.0 122.24 1016.0 123.09 495600.0 125.07 46070.0 125.61 4570.0 127.11 106900.0 128.04 3929.0 128.57 2337.0 129.16 25430.0 130.03 8677.0 131.17 113300.0 132.21 19480.0 133.12 579700.0 133.89 16450.0 134.51 30460.0 135.15 334100.0 136.13 2514.0 137.15 366600.0 139.06 56910.0 139.67 1409.0 140.27 14190.0 141.15 133300.0 141.7 3066.0 143.1 61180.0 144.1 302.0 145.12 95760.0 147.16 493300.0 147.95 5494.0 149.13 543300.0 151.14 102500.0 152.0 1452.0 153.02 74710.0 153.79 17040.0 155.09 207400.0 155.91 1600.0 156.7 1466.0 157.29 11760.0 158.23 9405.0 159.03 140000.0 160.05 7380.0 161.15 367800.0 162.16 11190.0 163.1 925600.0 165.08 28920.0 165.63 225.0 166.3 7494.0 166.99 168300.0 167.86 20900.0 168.42 4327.0 168.99 145800.0 169.51 9434.0 171.49 3004.0 172.06 18860.0 173.09 92270.0 174.07 14460.0 175.11 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259.12 303700.0 261.06 555300.0 265.74 4525.0 267.07 176000.0 267.65 2388.0 269.14 236300.0 271.08 421200.0 271.81 13690.0 273.07 912000.0 275.11 646600.0 277.35 5721.0 280.51 3166.0 281.83 179.0 283.12 5458000.0 287.08 5413000.0 289.12 1260000.0 291.11 57120.0 293.81 349.0 299.12 173800.0 301.13 2066000.0 302.58 5638.0 303.08 192100.0 307.12 14760.0 309.04 380200.0 310.9 12930.0 312.43 2693.0 314.88 9505.0 316.09 12140.0 317.04 55350.0 317.56 1679.0 323.07 2659.0 325.43 18880.0 327.11 6624000.0 329.09 9513.0 341.3 10240.0 343.05 404700.0 343.82 3427.0 345.12 9568000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FV PEPMASS=363.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)19(20)-DiHDTE (LMFA04000110) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O 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INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=RGZIXZYRGZWDMI-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000FW SCANS=97 57.0 41870.0 58.92 135600.0 64.49 1685.0 65.08 2258.0 66.94 22810.0 68.92 56960.0 70.92 37370.0 72.87 5151.0 74.56 1617.0 77.3 1799.0 79.74 7810.0 80.97 66070.0 83.16 104100.0 84.84 12320.0 90.82 1844.0 93.02 142900.0 93.92 5185.0 94.9 92970.0 96.97 120100.0 99.15 1393.0 101.31 10440.0 102.95 5993.0 103.76 529.0 105.08 33260.0 106.01 4044.0 107.08 218000.0 108.03 9598.0 109.08 210000.0 111.04 431300.0 113.0 57450.0 113.95 2615.0 114.91 2675.0 115.43 901.0 117.09 28280.0 119.1 69070.0 121.1 761400.0 123.05 89780.0 125.08 191500.0 126.31 11080.0 127.26 40190.0 127.93 3484.0 130.5 996.0 131.15 20630.0 133.05 26300.0 133.96 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235.08 56420.0 236.1 6043.0 237.17 1249.0 239.52 1532.0 242.01 4026.0 243.6 757.0 244.39 2017.0 245.0 14880.0 245.6 2919.0 247.01 159900.0 248.04 1085000.0 255.12 1454000.0 260.75 3797.0 261.38 1489.0 262.86 2195.0 263.36 1000.0 267.01 1254.0 269.1 3504.0 271.13 18620.0 273.1 344500.0 280.93 46690.0 283.68 2573.0 287.02 2568.0 289.03 57200.0 299.01 854600.0 304.96 278.0 315.05 23950.0 317.07 2593000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FX PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE (LMFA03080005) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- 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248.28 106200.0 255.12 57310.0 262.94 4826.0 271.48 6343.0 272.94 4018.0 273.47 55720.0 278.74 3139.0 280.11 4681.0 284.17 6893.0 288.96 5654.0 296.74 4150.0 298.77 4182.0 299.34 10250.0 305.15 6007.0 309.12 6413.0 314.58 35680.0 316.67 44170.0 317.2 129900.0 335.08 957400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000FZ PEPMASS=337.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-DiHETrE (LMFA03050010) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- INCHIAUX=SYAWGTIVOGUZMM-ILYOTBPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000FZ 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163.15 2229000.0 164.93 17560.0 165.49 7297.0 167.05 2935.0 167.69 6962.0 171.22 4376.0 173.41 3145.0 175.12 839800.0 177.05 131200.0 181.19 92510.0 183.01 51410.0 183.57 3349.0 188.24 1701.0 189.14 400200.0 190.74 14020.0 191.31 128600.0 193.12 104700.0 195.17 33710.0 196.96 451.0 198.62 2229.0 199.2 5448.0 201.03 27300.0 201.73 7163.0 203.22 226900.0 205.02 234300.0 207.11 19120000.0 209.19 221300.0 215.15 11200.0 216.57 9302.0 217.1 9917.0 219.12 1174000.0 220.44 4568.0 221.08 37510.0 223.15 25790.0 228.67 176.0 229.3 16580.0 235.01 6528.0 235.55 8554.0 237.11 1169000.0 239.58 3387.0 242.55 106.0 245.58 5000.0 248.0 9611.0 251.31 1889.0 253.45 5969.0 255.49 615.0 257.15 1334000.0 261.66 3017.0 263.1 18580.0 265.07 8272.0 266.59 11340.0 267.36 4503.0 268.51 4485.0 269.19 6988.0 273.08 1489.0 275.23 251300.0 276.49 493.0 279.12 343.0 281.41 2007.0 283.13 43310.0 291.1 158900.0 293.18 32980.0 293.9 7030.0 294.7 3238.0 301.14 1374000.0 315.21 6677.0 317.37 20310.0 319.17 2270000.0 331.26 1927.0 332.86 757.0 334.65 6054.0 335.16 130600.0 337.16 11440000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000G0 PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-14-HDoHE (LMFA04000030) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=ZNEBXONKCYFJAF-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G0 SCANS=101 55.0 7655.0 57.03 34280.0 58.98 57650.0 64.55 2245.0 65.3 922.0 67.0 30650.0 68.99 19380.0 69.54 807.0 70.71 1427.0 71.23 27700.0 79.16 2073.0 80.01 11540.0 81.1 20170.0 82.99 9890.0 85.17 13730.0 86.13 2020.0 87.25 8586.0 89.23 1539.0 90.97 29280.0 93.04 308200.0 94.94 74010.0 95.52 10040.0 96.94 3973.0 97.54 2071.0 99.14 1457.0 100.73 2722.0 105.16 45650.0 105.85 2535.0 107.07 1117000.0 109.09 556300.0 112.18 6135.0 114.88 842.0 115.44 4348.0 117.1 35970.0 119.17 145800.0 119.97 2182.0 120.52 12100.0 121.22 196300.0 122.61 2054.0 123.41 28380.0 124.99 5406.0 127.89 4207.0 129.97 3917.0 130.56 1655.0 131.17 33820.0 133.15 377300.0 133.98 9897.0 134.51 7619.0 135.08 225400.0 137.11 385200.0 139.34 13720.0 140.69 6299.0 141.25 6813.0 143.14 29800.0 145.01 59920.0 145.52 467.0 146.7 4850.0 147.26 113500.0 149.03 240300.0 151.05 234700.0 151.96 13860.0 153.08 117800.0 153.68 7933.0 155.92 1426.0 157.32 5868.0 157.88 4985.0 159.02 20660.0 160.2 2066.0 161.11 3666000.0 162.31 7079.0 163.21 189400.0 164.17 450.0 165.05 24390.0 167.39 28740.0 168.55 18880.0 169.1 4330.0 169.85 3871.0 171.09 47840.0 173.09 117000.0 173.66 15010.0 175.04 82000.0 175.62 10650.0 177.18 127700.0 178.74 23380.0 179.3 40560.0 181.18 31340.0 182.79 4990.0 183.9 27060.0 185.04 12660.0 185.56 2831.0 186.83 42030.0 187.39 4671.0 189.13 764200.0 190.13 1139.0 191.13 179400.0 196.95 3254.0 198.03 13010.0 200.69 2315.0 201.24 29110.0 202.83 32860.0 203.49 16930.0 205.09 2071000.0 206.41 137800.0 207.25 59950.0 208.81 1460.0 210.86 3825.0 211.81 7156.0 212.49 3642.0 213.02 27610.0 214.99 84360.0 215.53 4640.0 216.25 16650.0 221.28 15920.0 223.21 5484.0 225.11 16890.0 225.86 2307.0 227.09 484600.0 229.24 25680.0 230.43 8604.0 230.99 12640.0 231.57 6081.0 233.06 540500.0 234.09 1390000.0 239.47 4133.0 240.57 3111.0 241.22 47710.0 243.53 10560.0 244.64 1278.0 245.16 1086.0 247.04 39740.0 249.44 4405.0 251.07 24320.0 251.72 5692.0 252.7 8936.0 253.21 37470.0 256.06 9042.0 264.11 3725.0 268.99 24900.0 271.02 20990.0 271.58 1230.0 272.72 3375.0 273.24 10790.0 277.02 11700.0 279.67 3148.0 281.13 3152000.0 296.17 1974.0 299.14 598700.0 301.06 3860.0 302.52 10610.0 305.04 4736.0 307.11 31980.0 308.36 3828.0 309.18 13210.0 310.55 4520.0 314.72 2247.0 315.26 10070.0 325.12 867400.0 340.75 4056.0 341.34 2817.0 343.13 2851000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000G1 PEPMASS=365.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-carboxy-LTB4 (LMFA03020016) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 INCHIAUX=SXWGPVJGNOLNHT-VFLUTPEKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G1 SCANS=102 54.66 3668.0 56.99 159800.0 59.01 1267000.0 65.07 53950.0 66.95 24790.0 69.01 461300.0 71.05 1385000.0 72.16 4084.0 77.06 385.0 79.36 3545.0 80.1 850.0 81.09 194200.0 81.92 3025.0 83.05 249500.0 85.04 133000.0 87.25 9446.0 91.09 76200.0 93.02 259300.0 94.03 1409.0 95.08 219700.0 95.89 2478.0 97.04 77750.0 97.74 5059.0 100.75 3935.0 104.97 75370.0 105.96 30670.0 107.06 279800.0 107.98 537300.0 109.07 807600.0 110.13 4357.0 111.06 1681000.0 112.23 3751.0 113.05 497100.0 115.09 2224000.0 117.14 50990.0 119.24 52210.0 120.22 772.0 121.1 177800.0 121.74 12370.0 123.11 1399000.0 124.16 78810.0 125.05 534200.0 127.09 14380.0 129.11 3130000.0 130.59 13770.0 131.44 44160.0 132.15 3155.0 133.11 372500.0 134.11 127900.0 135.09 795800.0 136.25 13670.0 136.99 256400.0 137.51 13440.0 139.06 148900.0 139.87 4047.0 141.13 2485000.0 142.23 107500.0 143.4 47800.0 144.25 49900.0 145.14 54750.0 146.29 4876.0 147.1 292900.0 148.06 18910.0 149.19 270900.0 150.03 57370.0 151.09 1467000.0 153.06 244500.0 155.1 410200.0 156.63 8761.0 157.15 304.0 158.23 2030.0 159.15 361300.0 160.03 23550.0 161.09 1738000.0 162.47 19350.0 163.06 441700.0 164.05 10830.0 165.01 246900.0 166.01 4434.0 166.98 178700.0 167.83 216200.0 169.06 5924000.0 170.24 2316.0 170.96 35010.0 173.17 125900.0 174.2 40980.0 175.08 108200.0 175.95 151900.0 177.1 1265000.0 178.22 5091.0 179.07 695700.0 179.87 2259.0 181.02 680400.0 181.97 2793.0 183.08 465000.0 185.06 22350.0 185.89 2784.0 187.18 502400.0 187.88 18720.0 189.11 659900.0 191.15 131300.0 192.19 6372.0 193.05 148100.0 193.89 13340.0 195.06 8079000.0 197.11 72020.0 198.49 2688.0 199.01 6184.0 200.15 8143.0 200.95 35920.0 201.71 3304.0 202.23 32630.0 203.02 121100.0 205.1 1232000.0 206.05 1664000.0 207.21 91780.0 209.03 65280.0 210.67 4553.0 211.22 6140.0 211.77 8024.0 212.42 7584.0 213.18 81050.0 214.01 4014.0 215.14 556700.0 217.08 371600.0 218.11 8498.0 218.76 28980.0 219.32 40320.0 221.14 51120.0 223.04 159700.0 223.94 5058.0 224.87 24160.0 225.45 12200.0 226.74 3336.0 227.27 39270.0 228.51 7980.0 229.26 41430.0 229.98 12710.0 231.11 415800.0 233.1 500800.0 235.04 416200.0 236.98 11020.0 238.99 62360.0 239.55 14480.0 241.15 408500.0 243.07 122900.0 243.86 2637.0 245.69 3929.0 247.19 53200.0 249.09 849900.0 251.08 196900.0 251.71 3797.0 253.04 2065.0 255.06 42070.0 255.95 6446.0 257.17 298100.0 259.12 662800.0 260.47 2446.0 263.65 2467.0 265.04 1383.0 267.07 373600.0 269.02 355200.0 273.07 22240.0 275.08 1716000.0 277.02 72220.0 277.62 974.0 278.29 2926.0 278.95 6649.0 280.49 599.0 283.02 74290.0 283.75 1092.0 285.09 2967000.0 287.04 1164000.0 293.08 851300.0 297.54 11130.0 298.67 4654.0 299.19 1231.0 300.52 1379.0 301.17 100400.0 303.07 4270000.0 304.3 1430.0 305.03 394400.0 307.22 4844.0 308.92 16400.0 309.56 397.0 311.04 2330000.0 313.97 3125.0 319.16 44330.0 321.11 480300.0 322.8 1982.0 326.88 6640.0 327.52 2984.0 329.07 4690000.0 332.57 4485.0 336.94 5508.0 343.35 843.0 344.99 12050.0 347.05 19150000.0 357.61 2937.0 365.07 75030000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000G2 PEPMASS=315.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 INCHIAUX=VHRUMKCAEVRUBK-GODQJPCRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G2 SCANS=103 54.54 2755.0 56.07 580.0 56.59 869.0 57.09 11140.0 58.55 6454.0 59.11 23950.0 65.21 23290.0 67.06 18480.0 70.8 3650.0 77.03 9423.0 79.87 12910.0 80.96 39120.0 81.51 2026.0 83.0 25630.0 84.62 11270.0 85.35 12650.0 89.15 1245.0 90.96 7195.0 93.0 15700.0 94.15 5669.0 95.01 154200.0 96.9 38000.0 105.47 20380.0 106.21 51660.0 106.96 29340.0 108.22 6221.0 109.09 131100.0 110.95 4914.0 114.83 4570.0 118.1 2242.0 118.98 67240.0 119.52 5198.0 120.18 14960.0 120.99 29010.0 122.12 1438.0 123.11 64790.0 124.72 2338.0 126.81 13960.0 127.37 4026.0 128.85 3022.0 130.21 2433.0 132.29 2032.0 133.48 12380.0 134.09 1962.0 134.95 22460.0 138.15 1971.0 142.05 2967.0 144.13 7052.0 145.09 46190.0 146.28 1490.0 147.13 21930.0 149.25 33810.0 151.11 6266.0 158.08 599000.0 159.02 11640.0 160.07 189300.0 161.11 66440.0 162.25 8190.0 163.09 67110.0 167.4 6056.0 171.08 51800.0 171.98 26940.0 172.87 93530.0 173.52 3830.0 174.1 16150.0 174.86 72360.0 177.09 35990.0 180.02 3724.0 180.68 5579.0 182.38 1614.0 185.0 52110.0 185.88 58640.0 186.53 39200.0 187.93 33600.0 188.45 19200.0 189.01 187600.0 189.88 31170.0 191.09 4601.0 192.62 5363.0 193.17 23410.0 196.64 3864.0 199.1 18270.0 200.0 47770.0 200.94 14120.0 201.97 28430.0 203.07 1370000.0 204.12 7920.0 205.16 15740.0 206.33 2249.0 209.05 10640.0 212.16 2864.0 213.25 81770.0 214.06 14280.0 215.11 114300.0 216.41 3793.0 217.05 383600.0 218.54 6995.0 219.28 9857.0 221.11 12900.0 225.96 8642.0 227.9 26040.0 229.08 160200.0 230.28 37980.0 237.06 9043.0 238.79 363.0 239.73 5909.0 240.4 8390.0 241.13 30600.0 241.96 10690.0 243.04 247100.0 244.26 472.0 244.92 15320.0 245.45 4888.0 249.19 2103.0 252.42 5263.0 253.07 79620.0 253.63 21830.0 255.67 12490.0 256.43 9165.0 257.27 2199.0 259.0 374.0 259.59 442.0 260.1 2918.0 264.83 100.0 269.14 94530.0 271.09 10770000.0 274.28 6072.0 276.69 1142.0 279.24 16490.0 280.86 382.0 282.44 663.0 297.09 306300.0 299.15 9082.0 312.92 18730.0 315.07 135900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000G3 PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-epi-15-E2t-IsoP (LMFA03110125) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17-,19-/m1/s1 INCHIAUX=XEYBRNLFEZDVAW-QIQFKOGQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G3 SCANS=104 57.14 2302.0 58.75 4147.0 67.2 11510.0 79.97 3236.0 83.07 2278.0 84.79 3090.0 85.32 4152.0 87.3 1771.0 93.46 3938.0 94.76 19160.0 95.32 22280.0 97.04 16250.0 99.01 4885.0 103.13 3717.0 106.82 15620.0 107.45 2526.0 109.13 104600.0 113.05 16180.0 121.09 18190.0 123.27 16920.0 125.0 4038.0 127.23 8934.0 128.77 5953.0 129.47 977.0 132.65 4938.0 133.27 11480.0 135.18 26410.0 144.8 2670.0 146.54 1139.0 156.89 2827.0 157.59 10350.0 160.27 2563.0 160.77 12520.0 161.48 3894.0 163.02 32600.0 163.65 5408.0 167.4 1548.0 171.75 34400.0 172.67 16370.0 173.86 62670.0 174.95 301200.0 175.53 26440.0 180.93 5737.0 182.93 31030.0 184.84 12140.0 185.69 8436.0 186.69 11040.0 187.3 6465.0 187.99 1937.0 189.11 3121000.0 190.95 12930.0 195.1 84350.0 197.13 5192.0 198.89 5170.0 204.19 1382.0 206.1 52430.0 207.08 207600.0 208.82 21270.0 209.47 28320.0 214.85 9024.0 216.71 1693.0 217.23 126700.0 217.92 675.0 219.14 63490.0 220.99 16810.0 225.12 3366.0 228.74 3013.0 229.36 515.0 230.24 2817.0 231.02 18090.0 233.12 1970000.0 235.12 174100.0 236.94 1244.0 241.23 9557.0 252.99 40610.0 258.67 552.0 260.71 5134.0 271.13 11120000.0 273.25 1272.0 274.77 3689.0 278.09 3373.0 279.36 3927.0 283.21 2909.0 284.59 965.0 289.19 244400.0 291.4 13590.0 296.93 30390.0 297.48 8978.0 315.11 13870000.0 327.35 1722.0 333.11 11910000.0 351.1 3388000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000G4 PEPMASS=323.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HEDE (LMFA03000036) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\CCCCCCCCCC(=O)O INCHI=InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b11-9-,17-14+ INCHIAUX=ZTRWPEHMGCHTIT-QWAPPMFBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G4 SCANS=105 55.19 455.0 56.86 15550.0 58.88 17620.0 63.12 5926.0 73.2 855.0 74.74 4627.0 76.64 1343.0 78.66 2978.0 79.76 1256.0 81.22 1409.0 83.0 14420.0 84.93 3950.0 87.02 508.0 90.55 921.0 97.06 28790.0 97.56 2551.0 99.15 20610.0 100.12 1052.0 109.06 1550.0 111.0 7098.0 113.02 324400.0 114.8 5871.0 121.16 584.0 122.95 479.0 123.46 4915.0 125.04 2146.0 139.33 783.0 140.18 11250.0 142.49 1484.0 147.22 5634.0 149.79 1692.0 154.5 2428.0 156.73 2187.0 157.26 1003.0 161.68 8852.0 162.5 18120.0 163.59 4146.0 177.29 502.0 180.94 2461.0 181.95 490.0 184.96 3538.0 187.09 10700.0 196.95 3608.0 200.55 8969.0 203.0 9794.0 205.08 27440.0 207.09 453000.0 208.64 17990.0 209.19 122300.0 219.71 10200.0 223.12 7735000.0 225.03 3219.0 232.33 1376.0 234.23 1964.0 234.89 22740.0 236.82 6883.0 242.51 484.0 246.75 3557.0 249.24 1653.0 252.28 5373.0 252.81 292.0 253.58 2983.0 261.24 69730.0 265.1 4137.0 277.07 2801.0 279.18 204600.0 281.19 2839.0 287.07 37490.0 287.74 880.0 289.12 12070.0 294.94 7189.0 295.44 1787.0 305.13 9930000.0 308.39 262.0 312.81 1764.0 321.09 105200.0 323.14 32020000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000G5 PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-15-HEPE (LMFA03070032) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ INCHIAUX=WLKCSMCLEKGITB-XWJJKCKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G5 SCANS=106 55.17 3028.0 57.08 9384.0 64.85 5681.0 65.36 1018.0 66.91 31880.0 67.42 6952.0 68.92 44140.0 70.89 15080.0 78.93 3465.0 79.8 1376.0 80.4 830.0 80.98 9051.0 82.58 418.0 83.09 52250.0 84.28 3196.0 84.98 5414.0 86.84 4219.0 87.38 3477.0 90.94 21490.0 92.61 6851.0 93.12 108900.0 95.11 73800.0 96.95 153000.0 103.81 1611.0 104.93 36200.0 106.09 2569.0 107.08 216900.0 108.33 22430.0 109.08 49650.0 111.03 266400.0 112.8 12300.0 114.94 1655.0 115.51 818.0 116.5 1217.0 117.02 18150.0 119.14 65360.0 121.06 788300.0 123.08 34010.0 124.08 520.0 125.1 23970.0 126.14 365.0 126.78 1575.0 130.54 4289.0 131.06 21460.0 133.08 114600.0 134.08 2886.0 135.06 59650.0 137.09 32350.0 138.2 1364.0 143.05 44640.0 143.93 4314.0 146.1 3853.0 147.08 359200.0 149.13 211100.0 151.04 22380.0 152.36 17960.0 153.11 2702.0 155.41 5754.0 156.89 12610.0 158.25 7065.0 159.1 44930.0 159.91 1901.0 161.07 85100.0 163.08 241000.0 167.05 31030.0 167.88 3064.0 171.44 4257.0 172.91 45130.0 173.48 5349.0 175.09 1290000.0 176.94 98010.0 178.75 5313.0 179.4 551.0 181.34 8303.0 182.64 1172.0 183.27 14310.0 185.0 27030.0 185.62 21.0 187.07 22560.0 189.08 14500.0 189.98 1600.0 191.1 13840.0 193.04 36650.0 195.21 7395.0 196.75 1775.0 197.92 2223.0 198.93 5263.0 201.09 546200.0 203.15 288000.0 205.16 57150.0 208.93 15510.0 210.52 6944.0 216.49 836.0 219.11 840100.0 220.15 41240.0 221.09 169000.0 223.4 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LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G6 SCANS=107 55.03 5496.0 56.83 42420.0 57.88 1017.0 58.97 134000.0 65.01 11920.0 67.09 46530.0 68.85 17930.0 71.1 29080.0 73.5 1094.0 81.18 31480.0 82.92 46140.0 84.79 25250.0 86.65 242.0 91.11 19220.0 93.05 108400.0 94.61 674.0 95.12 10190.0 97.1 55820.0 98.99 298700.0 100.8 1913.0 102.93 5253.0 103.78 12510.0 105.04 36980.0 107.05 205400.0 108.84 19380.0 109.43 11900.0 109.99 5006.0 110.88 3861.0 111.68 12460.0 113.1 1419000.0 115.16 10510.0 117.03 127900.0 119.16 53110.0 121.1 1126000.0 123.03 68330.0 125.4 896.0 126.34 6755.0 127.08 25240.0 129.07 8390.0 130.26 1686.0 131.12 19110.0 132.65 2163.0 133.21 116500.0 134.95 75280.0 137.06 47490.0 139.13 207600.0 141.09 22840.0 142.57 2872.0 143.09 19430.0 144.16 5513.0 145.1 15950.0 147.13 203200.0 149.06 233400.0 151.07 130000.0 151.64 13390.0 152.36 1651.0 153.19 24280.0 157.53 4417.0 158.39 1213.0 159.12 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TITLE=GNPS2LIB000000000G7 PEPMASS=325.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CC(=O)O)[C@@H](O)C[C@@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-KSJYGFEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000G7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000G7 SCANS=108 57.11 1634.0 67.2 3515.0 69.03 801.0 71.04 18570.0 82.51 1955.0 83.29 6337.0 84.83 3505.0 90.97 557600.0 93.25 7729.0 95.33 23450.0 96.84 18920.0 97.37 7494.0 99.07 507900.0 102.89 7216.0 103.42 1550.0 106.87 15510.0 107.98 125900.0 109.3 884.0 111.08 30050.0 113.07 133400.0 114.61 7238.0 115.16 45220.0 119.1 74430.0 122.94 16710.0 123.66 8349.0 124.25 8588.0 124.86 645.0 127.16 29570.0 128.82 5318.0 131.19 10450.0 133.02 16560.0 134.1 114100.0 135.07 3974.0 137.15 323300.0 138.85 2935.0 139.36 653.0 143.12 5477.0 145.08 4546000.0 146.72 14170.0 149.14 32170.0 150.35 2615.0 151.13 15390.0 153.05 193000.0 157.13 6052.0 159.01 1423.0 161.01 83340.0 163.06 5451000.0 164.7 8639.0 165.22 644.0 166.32 5815.0 169.16 14140.0 171.01 12560.0 173.07 80990.0 175.06 1548.0 179.0 1495000.0 181.02 119400.0 182.71 25820.0 183.36 39040.0 185.35 2032.0 189.4 3037.0 190.16 36500.0 190.99 26610.0 192.57 21620.0 201.0 43030.0 203.29 1566.0 203.98 2832.0 205.94 4735.0 206.88 1865.0 207.46 20970.0 208.02 7608.0 209.38 5678.0 219.15 406100.0 220.98 4682.0 227.18 757700.0 231.23 865.0 233.35 2682.0 235.44 3307.0 237.11 2201000.0 241.69 4280.0 243.28 791.0 245.09 1273000.0 254.68 9689.0 258.89 5334.0 261.11 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177.12 94440.0 180.91 45000.0 182.08 5495.0 183.11 205500.0 187.07 5139.0 189.07 2488.0 189.99 1058.0 190.55 1831.0 191.07 1433.0 191.66 6197.0 195.07 1949000.0 202.98 6537.0 205.07 1063000.0 207.08 1739000.0 208.63 1751.0 210.86 1002.0 214.85 18220.0 218.84 1744.0 221.15 91020.0 223.09 1284000.0 224.25 4190.0 225.24 12930.0 228.9 3565.0 231.03 7151.0 233.43 1837.0 235.29 3471.0 235.89 1297.0 249.1 21660.0 257.48 3451.0 259.2 3337.0 262.73 12000.0 267.0 3187.0 270.97 961.0 273.22 2735.0 277.13 691100.0 278.95 13800.0 284.89 29060.0 285.59 11210.0 301.37 2593.0 303.1 672000.0 319.05 1847.0 321.14 63250000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GA PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-Oxo-ETE (LMFA03060051) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS 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16050.0 135.19 38650.0 137.17 42320.0 139.1 3724000.0 141.14 5335.0 145.31 11490.0 147.1 1543000.0 149.06 12850.0 151.13 251800.0 151.93 3673.0 153.17 375500.0 154.99 3802.0 156.93 11820.0 157.49 3979.0 159.13 654500.0 161.07 11660.0 161.73 771.0 162.99 194300.0 165.07 1788000.0 167.03 62370.0 173.09 118300.0 173.99 2199.0 175.08 730100.0 176.65 24850.0 177.19 341400.0 178.08 13490.0 179.03 344300.0 180.66 14090.0 181.34 30330.0 182.6 1768.0 183.16 36610.0 185.0 79340.0 186.59 5626.0 187.92 6283.0 191.07 600600.0 192.44 3812.0 193.04 9541.0 195.0 49050.0 197.37 2645.0 199.67 2776.0 201.08 180500.0 202.02 40230.0 203.03 515600.0 204.21 41110.0 205.03 58690.0 207.25 4492.0 209.99 12930.0 215.14 29620.0 217.15 37160.0 218.04 16130.0 219.1 1457000.0 221.26 27910.0 225.5 1058.0 227.3 12000.0 228.6 1931.0 229.47 6190.0 230.42 3622.0 232.05 4045.0 239.09 70190.0 243.23 18200.0 244.11 2253.0 245.17 246900.0 253.19 7512.0 255.17 155500.0 258.12 4161.0 258.84 598.0 260.78 4809.0 263.16 3611.0 267.97 5049.0 269.36 2841.0 271.12 100300.0 273.08 3818000.0 275.48 7301.0 281.01 38420.0 289.02 31530.0 299.11 465500.0 314.93 12950.0 317.04 2323000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GB PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16(17)-EpDPE (LMFA04000037) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=BCTXZWCPBLWCRV-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GB SCANS=112 55.05 8794.0 56.96 75620.0 57.75 18110.0 59.05 281400.0 64.92 31170.0 67.06 67480.0 69.07 154300.0 71.08 131300.0 76.97 1175.0 79.08 12140.0 80.07 20290.0 81.14 132300.0 83.0 106400.0 84.11 281.0 85.31 19440.0 87.27 4904.0 91.05 93200.0 92.99 363800.0 95.05 553800.0 97.04 431200.0 99.03 6240.0 101.26 3028.0 103.28 8292.0 104.9 148700.0 105.49 70910.0 107.08 452100.0 108.05 24350.0 109.07 439400.0 111.07 1167000.0 112.14 9304.0 113.23 42060.0 114.92 47620.0 117.12 223500.0 119.11 478000.0 120.06 4028.0 121.09 1841000.0 123.06 205200.0 125.14 211400.0 126.13 362.0 127.07 74450.0 128.28 3893.0 128.96 2698.0 130.02 15900.0 131.06 75590.0 133.12 614800.0 134.12 113200.0 135.2 895400.0 137.06 241000.0 139.04 55580.0 139.56 2571.0 141.1 8939.0 143.01 68880.0 143.86 3353.0 145.14 161300.0 146.06 12140.0 147.14 2481000.0 148.07 6548.0 149.03 358900.0 149.57 19390.0 151.11 197800.0 151.78 3457.0 152.45 4379.0 153.08 94320.0 153.76 9280.0 156.05 11630.0 157.16 161.0 158.11 27480.0 159.11 284000.0 161.12 466700.0 163.07 415300.0 164.56 3197.0 165.1 102600.0 166.01 19670.0 167.12 159400.0 168.05 2889.0 168.99 32120.0 170.11 7639.0 171.17 23490.0 172.12 16980.0 173.1 874500.0 175.08 569900.0 176.13 16590.0 177.12 188500.0 177.67 8272.0 178.22 4955.0 179.0 83660.0 179.56 21470.0 181.01 118300.0 182.63 5102.0 183.22 60270.0 184.18 11530.0 184.75 2117.0 185.25 73620.0 185.85 3381.0 187.14 219400.0 188.11 25660.0 189.11 1518000.0 190.26 4121.0 190.98 86690.0 191.56 8516.0 192.11 4900.0 192.7 11240.0 193.27 54830.0 194.25 7255.0 194.98 61700.0 196.93 83190.0 199.06 24410.0 201.14 1671000.0 203.05 190100.0 204.11 13560.0 204.99 171300.0 205.56 13520.0 206.67 33360.0 207.26 31000.0 209.21 37270.0 210.28 3450.0 211.08 39500.0 212.46 11700.0 213.16 46930.0 213.7 4559.0 215.09 185500.0 217.1 160100.0 217.97 3874.0 218.49 1876.0 219.13 62680.0 221.26 4043.0 225.0 25720.0 225.75 12680.0 227.18 549000.0 229.16 536900.0 230.03 6648.0 230.67 42110.0 231.34 101600.0 232.25 4898.0 233.14 1129000.0 235.06 60310.0 235.58 4169.0 237.03 14260.0 237.59 4462.0 238.55 1390.0 240.7 9582.0 241.33 44210.0 242.44 13720.0 243.15 142900.0 243.67 5800.0 245.13 557800.0 246.25 32450.0 247.08 245500.0 248.46 1683.0 249.16 22650.0 252.31 5228.0 253.18 56510.0 253.97 3099.0 255.08 127200.0 255.73 8494.0 256.58 25450.0 257.41 15710.0 261.19 195300.0 264.5 840.0 265.08 16190.0 266.46 1201.0 267.12 9590.0 269.16 25310.0 269.98 682.0 270.64 20350.0 271.34 50780.0 273.02 222700.0 274.05 707800.0 278.62 3005.0 281.1 1531000.0 284.75 10400.0 285.34 1610.0 286.29 790.0 287.27 588.0 289.38 5837.0 294.88 7367.0 296.59 5517.0 297.36 16940.0 298.65 9231.0 299.15 540300.0 301.19 24210.0 307.03 67420.0 309.25 642.0 310.35 6132.0 313.22 669.0 314.9 5785.0 315.44 599.0 325.14 567700.0 341.14 30360.0 343.17 709800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GC PEPMASS=361.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16,17-DiHDPE (LMFA04000042) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=YXQCSWUATWXVGK-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GC SCANS=113 54.78 4879.0 55.38 4295.0 57.04 21510.0 57.96 227300.0 59.06 161300.0 65.1 2288.0 66.7 376.0 67.21 19170.0 69.12 11550.0 71.05 150900.0 73.09 841200.0 77.42 2104.0 79.28 2732.0 79.95 45450.0 80.9 46610.0 81.46 5638.0 81.98 1918.0 83.04 85290.0 84.06 9167.0 85.05 93810.0 87.04 9961.0 91.02 24570.0 93.11 144200.0 95.09 145200.0 96.99 175900.0 99.12 131500.0 101.14 3775.0 105.08 61090.0 105.69 2071.0 106.21 14590.0 107.11 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92380.0 188.2 3223.0 189.14 4727000.0 190.35 749.0 190.93 53060.0 191.97 6997.0 193.01 29150.0 195.05 27140.0 196.99 54680.0 197.72 3742.0 199.15 21730.0 199.85 5145.0 201.13 629800.0 202.07 3397.0 202.71 22820.0 203.27 11640.0 204.0 20120.0 205.21 145200.0 207.07 68530.0 210.33 4718.0 211.11 151500.0 215.11 187900.0 217.14 150000.0 218.27 5371.0 219.11 403600.0 222.08 2257.0 224.92 46.0 225.47 5601.0 227.13 95510.0 228.14 7750.0 229.08 732000.0 230.24 907.0 231.08 106300.0 231.59 2645.0 232.11 2097.0 233.14 6941000.0 235.09 70530.0 241.55 875.0 243.12 108000.0 243.81 9550.0 245.09 678900.0 246.11 46450.0 247.05 379000.0 248.42 5846.0 255.11 66170.0 256.0 3826.0 257.87 4308.0 261.16 258200.0 263.09 678600.0 264.65 5884.0 265.24 22320.0 267.19 4609.0 271.19 24540.0 272.36 10910.0 273.03 209200.0 274.09 853600.0 275.41 7947.0 278.91 4526.0 281.14 719000.0 282.83 6196.0 283.53 931.0 284.19 7229.0 285.81 1169.0 287.44 5354.0 289.01 78490.0 290.17 1161.0 291.06 1550000.0 294.97 2520.0 297.08 11730.0 298.07 4022.0 299.14 334500.0 299.74 12720.0 302.75 1932.0 304.31 3093.0 305.02 3961.0 307.31 4353.0 309.22 7139.0 314.75 19340.0 315.53 13470.0 317.04 17530.0 317.59 4966.0 318.84 1599.0 323.56 14960.0 325.08 531100.0 331.13 13640.0 332.85 1675.0 343.13 1133000.0 359.08 47720.0 361.14 7822000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GD PEPMASS=341.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-F1t-PhytoP-C19 (LMFA02030080) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C19H34O5/c1-2-8-14(20)11-12-16-15(17(21)13-18(16)22)9-6-4-3-5-7-10-19(23)24/h11-12,14-18,20-22H,2-10,13H2,1H3,(H,23,24)/b12-11+/t14-,15-,16+,17-,18+/m0/s1 INCHIAUX=CVAYDYTZGXEEDY-LLHHILMCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GD SCANS=114 54.68 6076.0 57.29 16680.0 58.83 12110.0 66.98 4015.0 70.99 96720.0 93.21 9963.0 95.16 11230.0 96.99 20070.0 98.81 7432.0 99.42 4587.0 103.21 1337.0 105.06 3950.0 106.87 5447.0 107.46 3448.0 109.36 13210.0 111.31 5284.0 113.48 12260.0 119.56 334.0 121.08 12870.0 122.93 6164.0 125.01 26340.0 125.53 7783.0 126.72 20600.0 127.24 153400.0 132.87 2598.0 135.03 4196.0 136.66 695.0 139.41 3110.0 143.01 146.0 145.21 4351.0 149.41 6615.0 150.72 1949.0 151.49 4744.0 152.69 24250.0 153.2 107800.0 153.79 689.0 163.23 7635.0 165.14 164600.0 168.75 10130.0 169.5 3810.0 171.57 1187.0 180.95 14820.0 182.61 1277.0 185.01 16750.0 187.14 18870.0 188.86 30930.0 189.4 8465.0 190.51 4636.0 191.07 115000.0 193.46 4169.0 195.21 3328.0 199.11 119000.0 200.82 981.0 201.49 2112.0 203.16 70270.0 205.11 17980.0 207.06 19300.0 209.14 51100.0 209.98 3182.0 210.72 5017.0 211.24 256900.0 212.99 1070.0 216.03 6558.0 217.62 7112.0 219.07 18240.0 219.79 5653.0 220.63 2214.0 221.18 320900.0 222.38 10900.0 223.25 4390.0 224.95 47470.0 225.62 5287.0 227.24 4149.0 229.1 10000.0 231.37 9482.0 233.11 210700.0 235.25 68720.0 235.99 3722.0 237.14 265100.0 239.14 3539000.0 243.15 237200.0 245.09 1971.0 247.13 3222000.0 249.07 498800.0 251.11 1404000.0 258.98 23170.0 261.13 1854000.0 262.7 13800.0 263.3 24040.0 265.11 5354000.0 266.9 10600.0 267.63 5045.0 269.15 515900.0 271.07 3391.0 272.0 4509.0 273.3 334.0 275.14 41150.0 277.11 1536000.0 279.11 12990000.0 283.11 1091000.0 285.42 5685.0 287.09 7114000.0 289.05 34050.0 295.13 79640.0 297.09 30330000.0 299.21 7429.0 303.06 129200.0 305.09 8524000.0 323.11 7254000.0 338.85 21250.0 341.12 121700000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GE PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-16-HDoHE (LMFA04000031) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ INCHIAUX=CSXQXWHAGLIFIH-VUARBJEWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GE SCANS=115 54.74 5906.0 57.0 120700.0 59.0 110600.0 63.25 9616.0 66.64 6374.0 67.27 29630.0 69.04 29260.0 71.16 53320.0 81.01 102600.0 83.52 7899.0 85.2 15150.0 90.93 40730.0 93.07 153400.0 94.95 65760.0 96.87 22380.0 99.46 1489.0 101.29 1287.0 105.0 42650.0 105.53 432.0 107.05 296200.0 108.99 379700.0 109.5 30240.0 111.12 163000.0 112.63 5507.0 113.18 22400.0 114.72 1263.0 115.27 2244.0 118.27 6674.0 119.18 72580.0 119.97 2467.0 121.15 252500.0 123.19 135600.0 124.01 917.0 125.19 577600.0 126.49 1278.0 127.2 23360.0 131.27 32050.0 131.8 3646.0 133.23 113000.0 134.03 12340.0 135.15 1268000.0 137.11 81130.0 139.14 4469.0 140.88 19070.0 143.19 14090.0 145.07 6751.0 145.98 10410.0 147.15 103300.0 148.23 1176.0 149.2 180800.0 151.09 142900.0 152.15 8851.0 153.18 92580.0 155.19 49470.0 157.03 16690.0 157.79 22640.0 159.1 99300.0 160.26 1901.0 161.16 489400.0 163.14 268400.0 165.18 48470.0 166.6 10120.0 167.12 51910.0 169.15 15950.0 171.1 23550.0 171.99 4458.0 173.09 77730.0 174.13 14330.0 175.08 234800.0 177.13 163900.0 179.08 99590.0 180.81 26380.0 181.37 20730.0 183.05 7830.0 183.9 468.0 185.29 37530.0 187.11 45510.0 187.91 1217.0 189.14 5485000.0 190.58 15360.0 191.12 105600.0 193.01 45960.0 193.58 6462.0 195.06 26490.0 197.11 45730.0 198.99 5132.0 199.74 4271.0 200.83 47220.0 201.67 7192.0 203.2 95000.0 205.03 181700.0 207.12 84480.0 209.21 11050.0 210.83 12780.0 213.18 57270.0 215.0 254100.0 215.88 4240.0 217.16 234800.0 219.04 30020.0 220.68 7426.0 221.25 5611.0 223.47 1671.0 224.3 3611.0 225.25 8698.0 227.18 256400.0 228.18 7902.0 229.1 162200.0 230.0 7093.0 231.19 103100.0 232.1 1225.0 233.14 10120000.0 234.47 11550.0 235.18 181600.0 238.06 6752.0 241.06 13650.0 242.17 3074.0 243.18 331900.0 245.46 3399.0 246.8 5811.0 247.47 5384.0 249.05 14450.0 250.81 19450.0 253.02 10510.0 253.61 915.0 254.73 8738.0 255.43 49130.0 256.71 5240.0 257.24 8448.0 261.13 1029000.0 264.63 8951.0 265.22 52300.0 266.43 3686.0 269.9 8451.0 271.15 41490.0 273.2 14850.0 279.11 5725.0 280.09 964.0 281.16 1837000.0 283.58 4004.0 285.1 8834.0 286.86 30380.0 287.46 24610.0 288.63 2433.0 297.07 14210.0 299.14 1278000.0 301.11 9475.0 306.89 4532.0 313.01 14310.0 315.14 262300.0 325.13 1553000.0 327.08 7365.0 338.73 432.0 341.15 34030.0 343.15 8235000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GF PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy LTB4 (LMFA03020018) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\CCCCCO INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIAUX=PTJFJXLGRSTECQ-PSPARDEHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GF SCANS=116 53.98 3042.0 54.87 929.0 55.38 2842.0 57.01 357500.0 59.03 3824000.0 60.45 1244.0 61.06 3757.0 62.95 4544.0 65.06 86140.0 67.1 16510.0 69.03 859400.0 70.06 1738.0 71.02 5531000.0 72.07 2207.0 73.98 997.0 77.03 2995.0 78.93 17470.0 79.59 6936.0 81.06 665400.0 83.05 547200.0 85.02 405800.0 86.77 13210.0 87.38 5169.0 91.06 136600.0 93.06 612800.0 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315.94 631.0 317.61 4034.0 318.2 54700.0 319.64 4710.0 320.19 84920.0 322.5 1638.0 326.09 11780.0 327.08 24140.0 328.1 333600.0 336.0 18130.0 337.9 373.0 342.26 1047.0 342.82 3390.0 344.48 19890.0 346.07 400500.0 347.78 2257.0 348.96 4000.0 350.82 3176.0 357.24 719.0 362.02 22750.0 364.1 1489000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GH PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(S)-HETE-d8 (LMFA03060122) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC)=C(\[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1/i6D,7D,9D,10D,11D,13D,17D,19D INCHIAUX=KATOYYZUTNAWSA-KTKFBEHZSA-N 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219.21 58860.0 220.58 5975.0 221.23 38190.0 223.15 104700.0 227.59 5153.0 228.88 28750.0 229.39 17110.0 231.13 33730.0 232.11 8220.0 233.12 2002000.0 235.16 98450.0 241.0 12710.0 241.58 2981.0 242.98 650.0 245.14 50970.0 247.2 9838.0 249.38 609.0 250.69 2448.0 251.36 2057.0 252.02 967.0 252.72 6129.0 257.15 3027000.0 259.53 785.0 261.1 4745.0 262.13 956.0 263.13 5413.0 264.77 3271.0 265.28 32120.0 265.81 4583.0 273.12 81070.0 275.2 196200.0 280.93 2464.0 283.11 115000.0 301.1 3577000.0 302.87 1681.0 317.05 54770.0 317.67 2029.0 319.12 2533000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GJ PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(18)-EpETE (LMFA03000004) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=GPQVVJQEBXAKBJ-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GJ SCANS=120 54.88 56590.0 57.01 245900.0 57.74 1708.0 58.94 750300.0 60.8 403.0 65.08 31920.0 67.03 118700.0 69.0 43310.0 71.03 2367000.0 73.03 6396.0 77.14 4298.0 79.1 22330.0 79.96 4499.0 81.04 140000.0 83.04 363700.0 84.93 133700.0 86.11 436.0 86.96 179700.0 91.0 118400.0 93.05 311900.0 94.98 136900.0 95.87 1731.0 97.04 1811000.0 98.93 8734.0 99.44 4402.0 101.14 13020.0 101.9 1011.0 103.72 5477.0 105.03 300800.0 106.0 5363.0 107.07 734300.0 108.98 361200.0 110.93 129700.0 111.46 6879.0 112.06 10670.0 113.2 6114.0 115.1 78870.0 117.04 168200.0 119.1 301100.0 120.07 1305.0 121.09 616300.0 123.07 477200.0 125.03 57020.0 126.08 2855.0 127.01 48900.0 127.77 276.0 129.15 3330.0 130.4 26730.0 131.2 87010.0 133.13 734100.0 135.11 588800.0 137.13 163600.0 139.06 38270.0 139.91 3185.0 143.05 88230.0 144.51 1457.0 145.11 110800.0 146.02 3775.0 147.08 570000.0 149.08 693500.0 150.5 2009.0 151.09 80730.0 152.35 8776.0 153.16 25680.0 154.56 10740.0 155.22 55960.0 156.41 11330.0 157.2 62770.0 158.24 1896.0 159.1 224500.0 161.05 1273000.0 163.01 666700.0 164.93 53740.0 165.51 1495.0 166.42 7651.0 167.14 86470.0 170.94 11400.0 172.0 12290.0 173.01 317700.0 174.0 10390.0 175.08 227500.0 177.06 362700.0 178.99 52210.0 179.68 6119.0 181.02 300100.0 182.09 3315.0 182.9 44930.0 184.23 2588.0 184.85 46110.0 185.53 15080.0 186.98 212400.0 187.54 29450.0 188.44 14720.0 189.09 228900.0 190.06 1361.0 191.02 62640.0 191.69 4996.0 194.89 77540.0 195.45 3514.0 198.08 5244.0 198.6 2012.0 199.11 22540.0 199.83 788.0 201.09 1218000.0 203.08 154000.0 205.13 45560.0 207.06 127900.0 209.16 25640.0 211.05 864.0 211.98 6007.0 213.51 22890.0 215.12 2183000.0 217.09 156400.0 219.12 113700.0 221.07 85940.0 221.61 1294.0 223.12 24040.0 224.67 2837.0 225.18 34300.0 226.2 6867.0 227.16 92060.0 229.09 97100.0 231.0 103400.0 233.04 85490.0 239.06 60120.0 241.05 85320.0 243.11 118400.0 243.8 2548.0 244.59 7026.0 245.09 263200.0 247.14 43210.0 247.69 2700.0 255.11 2308000.0 259.07 817700.0 261.06 439000.0 263.07 21430.0 267.21 2923.0 269.01 18620.0 270.55 3240.0 271.08 65890.0 273.11 1016000.0 275.1 42170.0 275.63 2360.0 277.57 3030.0 279.28 5870.0 281.12 119100.0 281.74 3915.0 282.77 889.0 283.96 301.0 286.75 4268.0 287.8 19610.0 288.64 5973.0 289.28 30970.0 299.07 1009000.0 305.0 518.0 315.0 55380.0 315.56 3068.0 317.09 1478000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GK PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17,18-DiHETE (LMFA03060078) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=XYDVGNAQQFWZEF-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GK SCANS=121 54.73 3397.0 56.95 92560.0 58.24 7848.0 58.93 102100.0 67.45 5229.0 69.27 3472.0 70.98 118000.0 73.23 8274.0 76.82 621.0 80.6 637.0 81.14 7245.0 83.09 81580.0 85.03 210900.0 87.03 1394000.0 91.29 6396.0 92.94 29090.0 93.51 13570.0 95.07 10200.0 97.03 29700.0 97.57 1441.0 98.85 16580.0 100.87 85560.0 101.46 24390.0 104.64 21830.0 105.31 1666.0 106.64 1826.0 107.31 55120.0 109.27 6543.0 112.07 10260.0 113.07 3479.0 114.98 11990.0 117.07 1583.0 118.92 16330.0 121.15 58090.0 123.06 24240.0 123.93 2321.0 124.76 2158.0 125.33 4757.0 126.66 6973.0 127.17 10880.0 130.94 12110.0 132.69 5811.0 133.26 30960.0 135.05 73150.0 135.61 14480.0 137.05 26780.0 139.38 9145.0 140.94 41920.0 145.1 11650.0 147.15 8445.0 148.68 20290.0 149.21 331200.0 152.67 4623.0 155.11 8289.0 157.0 17150.0 161.14 101800.0 161.94 2873.0 163.15 103400.0 165.02 8471.0 166.32 1639.0 168.62 11480.0 172.06 6362.0 172.76 1207.0 173.38 1554.0 174.76 3635.0 175.29 80140.0 176.97 35700.0 180.99 11520.0 189.08 28590.0 191.18 26060.0 192.62 2607.0 195.23 34960.0 199.89 6354.0 200.8 13160.0 201.39 62000.0 203.17 913200.0 208.74 11610.0 213.47 2701.0 215.08 275900.0 216.01 4797.0 217.02 16880.0 217.59 570.0 219.03 21610.0 221.28 50530.0 225.11 25810.0 226.54 3408.0 229.03 80580.0 233.18 40260.0 239.12 8106.0 240.82 2148.0 241.36 777.0 245.18 33750.0 247.15 3013000.0 249.22 32110.0 249.74 2158.0 252.53 2154.0 253.16 12600.0 255.16 453000.0 259.2 426000.0 260.71 15270.0 261.34 49080.0 262.81 2522.0 263.33 6291.0 271.45 6264.0 273.12 119900.0 273.79 5534.0 277.12 341700.0 278.68 5055.0 281.29 10400.0 282.9 1808.0 286.97 1477.0 287.57 845.0 289.03 42800.0 299.12 336400.0 303.4 2543.0 305.02 7025.0 315.65 9360.0 317.03 843300.0 326.7 2727.0 332.57 25900.0 333.2 114600.0 335.14 2471000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GL PEPMASS=381.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-F2t-dihomo-IsoP (LMFA03110347) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-HZVKQALWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GL SCANS=122 54.56 6206.0 57.18 5247.0 59.29 23320.0 67.23 6145.0 69.07 9799.0 71.21 17010.0 82.6 7915.0 83.16 9036.0 85.17 26170.0 91.01 5476.0 92.74 33280.0 93.32 2194.0 95.04 16630.0 97.31 17540.0 98.14 4992.0 99.04 31420.0 107.15 12320.0 109.24 9713.0 111.24 49730.0 113.1 62650.0 115.23 3220.0 119.44 2721.0 121.54 7424.0 123.17 27100.0 127.1 6171.0 133.4 5182.0 134.74 5404.0 136.98 11900.0 137.5 959.0 139.1 6832.0 140.84 655.0 142.86 473.0 145.51 2997.0 146.98 29660.0 148.97 6165.0 151.05 14090.0 153.01 39270.0 154.15 3403.0 155.39 15090.0 156.9 4424.0 158.84 7435.0 159.84 3767.0 161.08 7487.0 163.33 14940.0 164.85 16530.0 165.36 1632.0 166.2 4711.0 167.16 36270.0 173.19 15120.0 174.84 3548.0 175.51 24870.0 177.16 22980.0 178.07 321.0 178.82 17080.0 180.88 13230.0 181.53 6123.0 183.05 5499.0 185.26 111800.0 187.13 7542.0 189.47 6522.0 191.06 9313.0 193.13 71010.0 194.76 12850.0 195.31 4816.0 199.04 92260.0 201.1 183400.0 203.14 2801.0 205.39 4217.0 207.15 16790.0 208.7 3270.0 209.24 59310.0 210.73 23790.0 211.37 6115.0 212.61 2378.0 215.1 34080.0 217.47 16760.0 219.1 124500.0 221.14 323500.0 222.7 4745.0 223.21 12600.0 227.21 18600.0 229.2 84850.0 231.4 52130.0 232.57 4753.0 235.18 38470.0 237.14 292100.0 245.11 737200.0 246.14 8960.0 247.12 79740.0 249.14 7989.0 250.79 4294.0 252.66 4596.0 254.24 1725.0 254.76 8971.0 256.6 3138.0 257.1 59880.0 259.05 12670.0 263.13 1123000.0 265.94 8656.0 266.89 4077.0 273.25 1071.0 275.16 107300.0 277.52 3414.0 278.82 17580.0 279.43 12140.0 281.07 256900.0 283.21 405100.0 284.87 1929.0 289.14 95540.0 291.12 229600.0 293.22 33830.0 297.53 6640.0 301.13 660700.0 302.99 5239.0 303.93 7829.0 307.16 37150.0 309.07 105800.0 314.69 8032.0 316.6 11130.0 317.22 103300.0 319.15 2067000.0 320.43 265.0 321.75 487.0 323.51 1478.0 325.37 16360.0 327.15 1784000.0 328.26 10900.0 332.77 9501.0 334.77 1442.0 335.35 6116.0 337.1 3963000.0 340.47 5450.0 341.61 4431.0 342.41 1371.0 343.0 31260.0 343.59 6940.0 345.12 1316000.0 350.14 2767.0 360.58 1572.0 363.11 2051000.0 371.58 579.0 381.14 44440000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GM PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)5,6-EpETrE (LMFA03080002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- INCHIAUX=VBQNSZQZRAGRIX-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GM SCANS=123 56.52 733.0 57.05 10980.0 58.88 109600.0 64.93 7456.0 66.99 9072.0 69.09 13570.0 71.03 69250.0 72.46 5402.0 73.26 3333.0 80.99 44290.0 83.02 417200.0 85.13 14780.0 86.94 10400.0 87.53 1343.0 91.08 9890.0 97.07 57210.0 98.97 262000.0 101.2 2399.0 104.87 622.0 106.56 3297.0 107.14 908.0 107.79 536.0 108.88 7626.0 111.11 29140.0 111.95 1606.0 113.01 19730.0 115.02 265900.0 119.34 2348.0 121.29 6570.0 123.18 31110.0 124.14 277.0 124.96 35930.0 126.9 16530.0 127.49 4791.0 128.97 22710.0 130.42 1585.0 131.09 8774.0 132.13 5351.0 133.04 108.0 133.77 3487.0 135.01 7248.0 137.17 119300.0 138.67 1495.0 140.65 2113.0 141.26 12870.0 142.86 26720.0 143.42 8399.0 145.09 2318.0 148.98 18930.0 150.53 4614.0 151.23 8290.0 153.13 15820.0 155.03 32040.0 158.19 871.0 161.03 4455.0 163.08 425600.0 167.91 1909.0 168.59 1833.0 175.1 6953.0 176.02 2575.0 176.74 3600.0 177.25 17020.0 178.68 3140.0 179.22 1311.0 181.37 6597.0 182.65 15950.0 188.75 10920.0 191.08 551900.0 193.89 576.0 201.25 14290.0 203.16 103400.0 206.68 6502.0 207.84 2712.0 210.9 8097.0 211.84 1683.0 216.83 10800.0 217.44 583.0 219.07 46280.0 219.65 5827.0 220.73 4215.0 221.31 6419.0 230.61 8063.0 244.9 3465.0 247.13 33170.0 248.42 6792.0 249.13 5830.0 257.12 92340.0 260.77 5271.0 263.18 8907.0 268.73 3850.0 272.94 15420.0 275.18 84850.0 280.94 4426.0 283.17 7891.0 301.08 65190.0 319.06 125900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GN PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-17-HDoHE (LMFA04000032) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ INCHIAUX=SWTYBBUBEPPYCX-VIIQGJSXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GN SCANS=124 54.91 902.0 55.43 525.0 57.06 1760.0 59.07 28530.0 65.13 3658.0 66.87 31440.0 69.18 2006.0 70.63 4579.0 71.33 2119.0 73.74 5429.0 79.87 3128.0 80.64 9617.0 81.37 11730.0 83.25 6036.0 91.15 17210.0 93.06 155400.0 95.08 86960.0 97.12 124300.0 103.86 4670.0 105.12 56740.0 107.19 147100.0 108.56 3555.0 109.13 53290.0 111.1 270000.0 113.06 35640.0 115.31 2781.0 117.07 66910.0 117.85 490.0 119.04 150500.0 121.06 222300.0 121.56 15850.0 122.92 44220.0 123.42 5591.0 125.15 11570.0 127.08 16460.0 128.54 3021.0 129.13 3349.0 130.27 455.0 131.04 28740.0 132.13 2164.0 133.13 245200.0 135.1 207000.0 137.11 50210.0 139.36 9625.0 143.2 37400.0 147.15 596600.0 147.94 7544.0 149.14 161500.0 151.56 3039.0 154.65 1398.0 155.15 8151.0 156.67 1232.0 157.2 8958.0 157.75 3034.0 158.43 21490.0 159.18 32430.0 161.27 64080.0 163.08 161900.0 166.16 16530.0 167.02 67880.0 168.09 1925.0 171.34 9212.0 172.07 3820.0 173.16 372500.0 174.21 1014.0 175.15 133000.0 175.75 7116.0 176.74 23370.0 177.31 4688.0 181.23 10320.0 182.79 5998.0 183.78 16690.0 185.61 7482.0 187.04 49770.0 189.15 180700.0 190.9 11830.0 195.96 3563.0 198.1 13870.0 201.14 1945000.0 202.42 1064.0 203.19 76030.0 205.16 39330.0 206.76 15870.0 207.41 7848.0 208.86 4556.0 211.07 16660.0 212.04 4259.0 213.35 7511.0 215.49 13730.0 219.09 55560.0 226.06 5419.0 227.13 288400.0 229.13 267700.0 230.33 11140.0 231.06 38290.0 231.7 4278.0 233.11 11350.0 234.57 1801.0 237.17 10570.0 238.53 11310.0 240.4 1152.0 242.98 11810.0 245.12 896200.0 246.26 15020.0 247.2 161300.0 248.91 6279.0 252.78 18430.0 255.19 52960.0 256.04 4879.0 260.0 937.0 263.37 14160.0 264.01 798.0 271.43 15630.0 273.11 228300.0 274.08 305300.0 274.97 12470.0 279.37 6475.0 281.15 2523000.0 283.5 21970.0 285.44 1231.0 299.24 413600.0 301.26 8061.0 306.57 2950.0 307.09 6348.0 325.12 613300.0 340.83 2745.0 343.11 948600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GO PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-HETE (LMFA03060091) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=OPPIPPRXLIDJKN-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GO SCANS=125 54.64 414.0 55.29 6533.0 56.97 49880.0 58.95 245700.0 65.23 906.0 67.21 27020.0 69.03 3658.0 71.03 187900.0 72.59 2313.0 78.78 1250.0 80.98 62840.0 82.99 74760.0 85.01 560100.0 87.0 4678.0 91.05 18210.0 93.0 63920.0 94.65 4883.0 95.23 2329.0 97.0 38550.0 99.84 6694.0 101.07 6560.0 103.04 2631.0 103.76 4069.0 105.08 43080.0 106.4 1702.0 107.08 90810.0 109.07 35100.0 110.99 61720.0 111.77 5881.0 112.86 11250.0 113.62 4950.0 115.13 4503.0 117.08 35940.0 119.17 6542.0 121.14 109900.0 123.22 58610.0 125.39 8622.0 127.01 23140.0 129.31 8321.0 131.61 6563.0 132.33 9825.0 133.17 38790.0 135.18 123000.0 137.09 5315.0 138.71 6188.0 140.14 5008.0 141.53 343.0 142.41 1208.0 144.95 11570.0 145.48 1030.0 147.03 52080.0 147.88 1261.0 149.14 715300.0 150.8 4981.0 151.37 24890.0 152.0 1072.0 152.97 2683.0 154.12 2400.0 156.92 1679.0 159.03 14640.0 161.09 87030.0 163.11 165300.0 165.0 2920.0 165.99 5445.0 166.93 17420.0 167.63 1069.0 169.18 52240.0 173.03 5249.0 174.22 1775.0 175.02 165600.0 177.11 222100.0 180.81 4537.0 181.5 3321.0 182.71 8140.0 183.36 16780.0 184.02 1522.0 185.98 664.0 186.85 8956.0 187.37 1950.0 188.21 1045.0 189.0 8113.0 190.91 16060.0 191.83 6314.0 192.96 46120.0 193.49 7416.0 198.74 19750.0 199.37 2792.0 201.35 17310.0 203.14 2379000.0 207.15 6748.0 207.68 4334.0 209.1 42600.0 211.08 56910.0 214.58 12330.0 217.03 24500.0 221.06 42460.0 223.12 89460.0 226.67 3515.0 227.31 8499.0 229.12 184100.0 231.1 138800.0 233.09 1529.0 240.79 9311.0 241.4 9129.0 245.13 112600.0 247.11 3234000.0 249.13 108900.0 257.16 1540000.0 263.09 2791.0 265.2 7666.0 267.61 2044.0 269.05 3032.0 273.2 100300.0 275.18 229600.0 276.64 6405.0 281.23 9859.0 283.14 201400.0 299.55 2684.0 301.13 3413000.0 316.99 90340.0 317.55 4170.0 319.11 3629000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GP PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-18-HEPE (LMFA03070033) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIAUX=LRWYBGFSVUBWMO-UXNZXXPISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GP SCANS=126 54.69 1045.0 55.19 7769.0 57.06 57950.0 59.01 1149.0 63.22 283.0 65.17 11860.0 66.55 4098.0 67.14 66890.0 69.06 9279.0 71.02 539100.0 72.06 830.0 77.02 7700.0 81.09 82480.0 82.97 53420.0 84.9 11010.0 90.61 9020.0 91.2 27480.0 93.1 127800.0 95.1 96790.0 96.99 223600.0 98.96 7882.0 105.05 121800.0 107.02 305400.0 108.64 6569.0 109.21 61340.0 110.92 44070.0 111.78 4158.0 112.77 10190.0 114.87 22920.0 115.43 2009.0 116.91 73770.0 119.05 134200.0 120.07 1195.0 121.14 223700.0 123.1 74560.0 125.05 18800.0 127.09 20240.0 129.24 9726.0 130.62 2062.0 132.13 2781.0 133.09 352300.0 134.15 2034.0 135.13 192500.0 136.2 3532.0 137.07 29290.0 142.53 759.0 143.15 38660.0 143.72 2744.0 144.97 26770.0 145.93 3152.0 147.07 254300.0 149.1 354300.0 153.16 24230.0 154.99 6791.0 155.86 339.0 157.24 9129.0 158.12 14690.0 159.11 120100.0 161.07 779400.0 162.17 3583.0 163.01 203100.0 164.15 1668.0 164.7 25320.0 165.38 15300.0 167.11 29380.0 171.97 980.0 172.6 4074.0 173.17 51000.0 175.18 15430.0 176.9 63160.0 177.52 8852.0 178.48 2133.0 179.1 6215.0 180.58 8068.0 181.08 119700.0 182.86 4026.0 183.82 5664.0 185.19 27000.0 186.29 441.0 187.04 116200.0 188.6 4092.0 189.12 86050.0 190.22 5103.0 197.37 591.0 199.36 19590.0 201.06 570000.0 202.97 27090.0 205.07 35550.0 207.11 34590.0 211.01 2431.0 215.13 1682000.0 218.99 1353.0 221.0 57660.0 221.61 610.0 223.28 5272.0 225.16 9988.0 227.12 15240.0 231.41 5046.0 237.24 12400.0 238.77 10980.0 239.35 2508.0 240.98 48600.0 241.53 1250.0 243.09 32680.0 243.68 847.0 245.07 116500.0 245.98 1781.0 246.97 2402.0 252.61 5564.0 255.13 1988000.0 257.49 4568.0 259.05 626100.0 261.15 132700.0 266.73 5347.0 271.12 1601.0 273.11 429300.0 275.07 481.0 277.21 7154.0 278.87 9734.0 279.44 517.0 281.12 48560.0 282.81 3973.0 289.36 3381.0 299.11 718600.0 300.92 6252.0 302.22 916.0 315.14 21720.0 317.1 741400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GQ PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-HETE (LMFA03060092) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- INCHIAUX=PPCHNRUZQWLEMF-XBOCNYGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GQ SCANS=127 55.32 884.0 56.96 114200.0 58.92 95160.0 65.2 5100.0 66.85 11390.0 67.39 918.0 68.71 882.0 71.05 394200.0 79.19 8314.0 80.93 69440.0 83.01 112900.0 84.72 12460.0 85.33 18430.0 86.19 8573.0 87.16 2881.0 91.08 22400.0 93.01 43350.0 94.95 25640.0 96.98 69040.0 98.84 12400.0 99.45 12720.0 100.56 5221.0 105.13 23430.0 105.88 1016.0 107.03 190300.0 109.09 56660.0 111.04 5854.0 113.17 35280.0 114.9 6238.0 117.01 23820.0 118.39 1701.0 119.1 40960.0 121.08 170700.0 123.09 61170.0 125.26 7258.0 125.97 8920.0 127.19 22360.0 127.86 1487.0 130.66 1192.0 131.26 18770.0 132.01 3483.0 132.97 34680.0 135.08 208400.0 136.09 221.0 137.18 3083.0 139.21 4115.0 140.28 6390.0 145.44 408.0 147.03 67450.0 148.59 12880.0 149.22 132400.0 151.2 17290.0 152.08 9619.0 153.06 8458.0 153.64 1544.0 157.44 1417.0 158.62 2315.0 159.16 9794.0 161.08 98960.0 163.12 662600.0 164.74 1995.0 165.27 8273.0 165.92 6358.0 166.91 43660.0 167.81 3263.0 169.46 11270.0 170.55 1577.0 173.66 507.0 174.55 29860.0 175.18 21710.0 176.95 174900.0 178.94 13640.0 180.66 4651.0 181.22 23480.0 181.78 3829.0 183.42 12830.0 185.53 4777.0 189.14 145400.0 191.07 168200.0 192.37 1435.0 195.41 5925.0 200.57 4291.0 201.19 11480.0 203.07 304600.0 205.61 5732.0 207.83 3958.0 209.06 30150.0 211.4 1678.0 211.96 3376.0 217.16 1631000.0 218.67 17470.0 221.5 5472.0 222.19 800.0 223.09 98000.0 225.0 21460.0 227.2 9440.0 228.99 4943.0 229.59 3502.0 235.03 77340.0 241.41 11010.0 243.12 133300.0 245.08 168100.0 247.1 41180.0 255.41 5239.0 257.14 1075000.0 260.13 2611.0 261.09 3769000.0 263.12 54100.0 265.13 16700.0 267.49 3191.0 270.77 3467.0 273.12 199700.0 275.18 419600.0 276.62 13030.0 278.44 1098.0 280.81 14380.0 281.48 909.0 283.11 228300.0 284.96 1664.0 290.65 17380.0 296.72 7050.0 301.09 2938000.0 314.91 2672.0 317.16 232800.0 319.14 5300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GR PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19(20)-EpDPE (LMFA04000038) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=OSXOPUBJJDUAOJ-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GR SCANS=128 54.58 870.0 55.2 1304.0 56.94 103900.0 58.49 1203.0 59.07 98230.0 65.07 26690.0 67.06 41560.0 68.63 2122.0 69.16 16070.0 71.07 882900.0 76.97 4188.0 79.18 6803.0 80.18 4091.0 81.22 87210.0 82.61 7418.0 83.15 67680.0 84.66 724.0 85.21 32520.0 86.2 656.0 87.01 45080.0 89.85 2847.0 90.53 2923.0 91.11 86350.0 93.07 236000.0 94.18 1463.0 95.09 40880.0 96.98 506300.0 100.83 1900.0 101.35 4838.0 101.94 870.0 102.89 2236.0 105.09 169200.0 106.15 1679.0 107.1 524800.0 109.17 155100.0 110.98 85610.0 112.34 1117.0 112.93 46260.0 114.95 38640.0 117.06 141000.0 119.13 203900.0 120.27 7010.0 121.17 363000.0 122.67 9046.0 123.23 171700.0 125.03 57690.0 125.96 4993.0 127.08 11070.0 128.71 9772.0 130.26 30350.0 131.17 89240.0 131.95 6388.0 133.15 500400.0 133.85 8613.0 135.12 475600.0 136.99 32580.0 137.54 11760.0 139.06 17700.0 140.77 837.0 141.31 26440.0 142.07 2210.0 143.12 52040.0 144.35 6899.0 145.08 88090.0 146.28 5982.0 147.11 351500.0 148.07 9793.0 149.19 327300.0 151.03 54910.0 151.62 2783.0 152.34 4164.0 153.14 29080.0 154.93 14630.0 155.49 8544.0 156.31 11250.0 157.08 31470.0 157.93 17900.0 159.09 268400.0 159.63 19230.0 160.29 13740.0 161.09 393500.0 162.05 5839.0 163.11 295400.0 164.77 21030.0 165.38 8240.0 166.55 596.0 167.08 31430.0 167.82 2338.0 168.38 2670.0 169.04 47700.0 169.88 28220.0 171.11 38160.0 172.1 7576.0 173.08 299900.0 174.21 9255.0 175.07 264000.0 177.17 91700.0 179.44 2099.0 181.03 65690.0 181.73 6062.0 183.11 33680.0 184.37 32910.0 185.34 2761.0 187.1 691000.0 188.13 10160.0 189.13 258900.0 189.86 3437.0 191.05 33350.0 193.33 17750.0 195.26 45580.0 197.84 51930.0 198.47 7872.0 200.32 7967.0 201.12 41230.0 202.65 3121.0 203.2 76530.0 204.91 14980.0 205.46 4996.0 206.56 1540.0 207.19 119800.0 209.05 23580.0 209.62 4365.0 210.98 21760.0 211.48 917.0 212.01 13620.0 213.1 65870.0 213.73 1986.0 215.26 51720.0 216.63 2520.0 217.17 20550.0 219.08 46350.0 221.15 38000.0 223.07 8661.0 223.74 357.0 225.14 33960.0 226.22 3398.0 227.17 583100.0 229.23 41210.0 233.12 55710.0 235.55 1558.0 237.31 4141.0 240.24 2324.0 241.19 2108000.0 243.13 55090.0 245.15 316600.0 246.21 4944.0 247.15 52040.0 251.41 18940.0 253.12 29650.0 255.01 63680.0 255.53 11710.0 256.75 25630.0 257.4 11200.0 259.22 35490.0 265.13 53600.0 266.1 2222.0 267.1 22180.0 269.15 40930.0 269.91 21440.0 271.11 272700.0 273.05 32250.0 281.13 2818000.0 285.11 819300.0 286.03 3484.0 287.19 273000.0 288.8 1221.0 296.1 7233.0 296.87 59520.0 297.49 5495.0 299.16 2613000.0 301.35 3342.0 307.12 47890.0 308.89 3425.0 313.14 8591.0 314.24 19260.0 325.11 838500.0 334.65 1199.0 341.02 26630.0 343.13 1193000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GS PEPMASS=361.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19,20-DiHDPE (LMFA04000043) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=FFXKPSNQCPNORO-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GS SCANS=129 54.99 16390.0 57.0 464400.0 58.2 16130.0 59.04 272800.0 64.78 13070.0 65.35 678.0 67.11 28200.0 69.25 54510.0 71.1 329400.0 72.9 124.0 73.45 2319.0 77.13 2589.0 78.88 5383.0 80.29 5160.0 81.06 79370.0 83.02 64740.0 85.03 848700.0 86.12 3269.0 87.05 4424000.0 90.92 47120.0 91.52 2875.0 92.99 181400.0 94.21 520.0 95.11 103300.0 97.14 191800.0 98.99 17130.0 99.92 1862.0 101.05 423800.0 104.55 6442.0 105.07 113000.0 106.4 11400.0 107.09 315500.0 109.07 106400.0 111.09 37790.0 112.2 11930.0 113.01 39440.0 113.74 1580.0 115.14 30600.0 117.13 117100.0 118.1 447.0 119.15 114000.0 121.14 256200.0 123.11 198000.0 124.11 949.0 125.19 3071.0 126.08 3151.0 127.07 22750.0 127.6 309.0 129.47 2864.0 130.69 7319.0 131.23 8617.0 131.89 519.0 132.51 2684.0 133.24 195300.0 134.06 3446.0 135.18 238800.0 137.24 71790.0 139.11 26470.0 140.7 631.0 141.2 19060.0 143.16 30150.0 143.81 2461.0 145.07 76810.0 145.65 224.0 147.14 153500.0 149.12 436000.0 150.64 8113.0 151.32 30840.0 152.27 4116.0 152.99 50140.0 153.51 13710.0 154.15 3339.0 155.0 41000.0 155.53 5508.0 157.16 17830.0 158.36 10330.0 159.02 105000.0 159.87 16210.0 161.16 233000.0 162.1 2897.0 163.15 467600.0 163.93 4017.0 166.16 9593.0 167.1 89870.0 169.14 17250.0 169.91 2440.0 171.09 3093.0 171.81 2561.0 173.1 159600.0 173.91 16800.0 175.1 1180000.0 176.08 2860.0 177.15 128000.0 179.0 31710.0 181.09 56640.0 181.63 2328.0 183.06 18080.0 184.15 6040.0 185.75 739.0 187.1 323400.0 188.15 3322.0 189.11 151300.0 189.62 9486.0 191.09 92910.0 193.08 37430.0 195.05 213700.0 199.07 8548.0 199.92 8269.0 201.03 176900.0 203.13 180400.0 205.38 29930.0 207.17 39550.0 209.11 17770.0 209.74 1254.0 211.24 27150.0 213.08 5085.0 214.99 31460.0 215.6 3770.0 217.05 45760.0 217.93 2073.0 219.79 8739.0 223.08 20200.0 225.1 27620.0 226.3 3643.0 227.14 207700.0 229.18 4700000.0 231.22 47620.0 235.34 12640.0 237.5 11430.0 239.04 45390.0 241.2 923400.0 243.17 34830.0 244.97 98900.0 247.1 57900.0 247.67 4248.0 252.51 943.0 253.1 14430.0 254.45 6474.0 255.12 142500.0 257.02 40820.0 257.54 13080.0 259.13 346700.0 261.36 1903.0 262.86 25060.0 263.37 2083.0 265.07 29650.0 267.38 16070.0 268.91 38610.0 269.56 8556.0 271.19 61750.0 273.13 4851000.0 275.11 143500.0 281.16 1436000.0 283.01 86310.0 283.6 5117.0 284.19 1878.0 285.07 984000.0 286.29 1792.0 286.98 99420.0 288.79 11250.0 289.48 3294.0 294.77 747.0 295.39 12840.0 297.15 17230.0 299.13 498500.0 303.06 623700.0 304.45 1085.0 305.59 3751.0 307.14 5103.0 309.88 4474.0 313.48 1139.0 314.1 22860.0 314.65 413.0 315.25 80990.0 317.19 108100.0 317.73 3538.0 322.88 10130.0 325.09 777200.0 329.07 3360.0 330.52 3661.0 331.29 1991.0 332.88 4605.0 335.5 380.0 343.14 1568000.0 356.98 6891.0 359.05 227700.0 359.68 3145.0 361.14 8229000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GT PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19-HETE (LMFA03060106) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- INCHIAUX=XFUXZHQUWPFWPR-TWVHMNNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GT SCANS=130 55.12 724.0 57.05 73800.0 58.9 47710.0 64.87 2607.0 67.21 4650.0 69.19 6269.0 70.95 31300.0 78.78 2433.0 80.05 9062.0 80.77 31060.0 81.64 16580.0 83.06 42990.0 85.05 4469.0 86.97 3528.0 91.4 8178.0 93.18 27860.0 95.19 25510.0 96.77 14940.0 98.78 17300.0 101.07 5676.0 102.92 510.0 105.14 9848.0 107.0 54620.0 109.09 19290.0 111.87 1711.0 113.34 4130.0 114.87 4977.0 118.94 5616.0 120.94 49850.0 121.53 11480.0 122.75 5353.0 123.34 13880.0 124.99 32510.0 133.0 5880.0 135.13 79840.0 136.97 7199.0 138.65 6850.0 139.25 4874.0 142.75 2663.0 145.18 4773.0 146.93 56110.0 149.18 69140.0 151.81 19780.0 157.25 7263.0 158.31 7417.0 159.03 23330.0 161.51 7298.0 163.01 76810.0 163.59 2906.0 164.76 3062.0 165.35 989.0 165.95 7345.0 166.98 14080.0 167.7 11880.0 168.72 618.0 169.35 1210.0 173.94 4906.0 174.46 7949.0 175.13 35570.0 177.05 279000.0 179.08 9677.0 181.17 8606.0 189.09 27620.0 191.11 49510.0 191.89 6952.0 197.0 14530.0 200.61 930.0 201.13 6212.0 203.15 168800.0 204.95 7724.0 205.56 1945.0 207.33 10260.0 218.63 432.0 220.86 6853.0 221.59 3337.0 223.12 41330.0 225.23 3931.0 226.84 4612.0 231.22 501700.0 232.23 6091.0 233.15 28290.0 236.02 5406.0 236.6 12650.0 241.02 916.0 242.26 1384.0 243.26 1091.0 245.16 62060.0 247.18 3051.0 249.16 76580.0 254.58 612.0 257.19 444900.0 259.08 150900.0 260.92 17730.0 261.49 3930.0 264.89 4581.0 266.61 662.0 267.13 6036.0 268.65 2048.0 273.14 123100.0 275.09 2164000.0 277.09 10380.0 283.08 73980.0 284.88 7529.0 289.36 823.0 299.47 3004.0 301.12 1117000.0 303.07 1812.0 317.06 83590.0 317.59 16720.0 319.11 3338000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GU PEPMASS=341.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor, 6-keto-PGF1alpha (LMFA03010089) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O6/c1-2-3-4-5-12(19)6-8-14-15(17(22)11-16(14)21)10-13(20)7-9-18(23)24/h6,8,12,14-17,19,21-22H,2-5,7,9-11H2,1H3,(H,23,24)/b8-6+/t12-,14+,15+,16+,17-/m0/s1 INCHIAUX=DNKGWNLXBRCUCF-NLOSNHEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GU SCANS=132 55.29 2159.0 56.91 16210.0 69.19 22870.0 70.95 36430.0 73.04 842.0 78.7 3519.0 79.51 4984.0 81.23 10660.0 82.96 33810.0 90.65 8519.0 91.19 23840.0 92.4 5674.0 93.28 24080.0 94.12 105700.0 95.05 33610.0 97.08 97400.0 97.74 1965.0 99.01 162200.0 102.14 5891.0 103.2 8658.0 105.07 128800.0 107.04 45530.0 109.01 280400.0 110.07 14880.0 110.96 12260.0 112.03 47580.0 113.05 290600.0 115.03 472500.0 117.11 76700.0 119.19 7474.0 120.15 18610.0 120.83 4720.0 121.41 668.0 123.16 90320.0 124.28 10280.0 125.14 14250.0 127.02 38290.0 132.07 94640.0 133.26 36960.0 135.11 1582000.0 136.18 11250.0 137.21 60250.0 138.04 46170.0 138.98 26600.0 141.18 8156.0 143.12 96200.0 145.39 10850.0 146.12 3044.0 147.23 28080.0 148.89 14820.0 150.42 3802.0 151.12 52550.0 156.02 75960.0 158.66 14070.0 161.07 994800.0 162.87 41840.0 163.38 9925.0 163.98 30740.0 165.46 21250.0 167.19 9898.0 169.08 7486.0 169.79 1523.0 170.76 710.0 171.32 21130.0 173.48 2089.0 174.71 8630.0 179.1 76640.0 181.54 6397.0 182.26 800.0 187.03 848100.0 191.26 2929.0 197.22 20970.0 200.75 14520.0 201.49 564.0 202.75 12800.0 205.08 669200.0 206.99 10230.0 213.87 5362.0 217.12 233500.0 219.01 14740.0 223.18 170300.0 224.98 26890.0 231.02 22030.0 231.68 6832.0 232.49 8212.0 233.27 87280.0 235.13 324700.0 240.07 3098.0 241.08 105.0 243.09 1001000.0 245.77 4254.0 249.04 2679.0 251.13 22120.0 252.82 34160.0 253.48 16980.0 254.38 4012.0 256.62 13580.0 259.53 9252.0 261.14 781900.0 264.65 323.0 267.34 7127.0 268.98 34550.0 269.51 3430.0 279.02 182900.0 279.55 7443.0 287.06 185500.0 293.38 7782.0 297.05 2088.0 300.62 17120.0 301.14 8858.0 303.36 6984.0 305.17 496800.0 308.93 10850.0 313.01 6357.0 320.55 5928.0 323.03 2030000.0 341.11 6854000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GV PEPMASS=325.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-JSEKUSAISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GV SCANS=133 55.15 1014.0 57.0 32250.0 58.87 558.0 64.87 2903.0 69.05 4457.0 71.15 11000.0 79.73 1028.0 80.74 9728.0 81.71 18060.0 82.98 187000.0 90.95 62900.0 93.03 64910.0 94.95 39110.0 97.0 8703.0 99.04 603700.0 101.17 2010.0 102.81 273.0 104.11 4736.0 104.7 2571.0 107.02 5045.0 107.94 20700.0 108.44 2686.0 109.13 20020.0 111.06 338700.0 113.02 152600.0 114.98 27010.0 118.96 266400.0 120.37 907.0 122.82 18170.0 123.43 4496.0 124.33 980.0 125.64 5486.0 126.66 3874.0 134.13 5220.0 137.12 2188000.0 138.55 11770.0 139.24 35080.0 141.93 1277.0 142.93 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-TXB1 (LMFA03030012) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCC(=O)O INCHI=InChI=1S/C18H32O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h10-11,13-16,18-20,23H,2-9,12H2,1H3,(H,21,22)/b11-10+/t13-,14-,15-,16+,18?/m0/s1 INCHIAUX=LGWCOUWMTAQMQT-QCBHMXSDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GW SCANS=134 59.04 1801.0 70.58 6414.0 84.63 6358.0 89.19 2036.0 90.99 3937.0 92.75 2900.0 96.93 24130.0 99.23 9292.0 101.42 3146.0 107.12 3710.0 113.12 3149.0 117.42 6120.0 118.93 10900.0 121.24 5899.0 125.0 122200.0 129.03 10950.0 137.1 9424.0 140.94 30350.0 143.11 18900000.0 145.05 42160.0 150.92 53940.0 153.58 1241.0 163.13 5655.0 164.98 90730.0 165.48 4870.0 169.06 14640000.0 174.59 6499.0 175.2 5109.0 184.09 2219.0 190.95 19610.0 193.05 202100.0 216.54 13080.0 227.25 17720.0 228.76 3320.0 236.69 2681.0 238.61 285.0 241.12 5610.0 243.05 7669.0 245.75 7479.0 252.67 2598.0 254.71 15040.0 263.11 2266000.0 271.18 150600.0 278.46 1849.0 281.08 2695000.0 289.09 581200.0 299.1 1629000.0 303.15 2194.0 307.08 642600.0 324.54 408.0 343.06 2216000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GX PEPMASS=341.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-TXB2 (LMFA03030003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 INCHIAUX=RJHNVFKNIJQTQF-LMIBIYGPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GX SCANS=135 58.81 8086.0 67.4 8137.0 68.61 43680.0 69.14 269100.0 71.02 2510000.0 72.91 542.0 78.83 7817.0 80.35 431.0 82.04 2690.0 83.4 3249.0 84.14 3724.0 85.06 57610.0 86.89 2498.0 89.17 3424.0 90.67 2232.0 92.69 3485.0 93.6 5333.0 94.97 30330.0 97.02 2672000.0 98.61 2402.0 99.23 8763.0 100.98 349.0 105.11 65400.0 108.65 3038.0 109.44 4725.0 110.66 3723.0 117.39 529.0 120.6 5243.0 121.1 21890.0 123.09 3938000.0 125.17 2837.0 127.3 6168.0 128.76 9326.0 132.81 9515.0 135.04 70810.0 137.12 827600.0 138.89 4355.0 141.11 4162000.0 143.38 10930.0 147.3 13020.0 149.07 23810.0 153.38 11020.0 154.02 1211.0 155.11 4119000.0 157.32 2137.0 159.16 10090.0 164.78 7.0 165.45 1764.0 167.04 4607000.0 169.01 10660.0 170.73 12080.0 171.23 196200.0 177.01 3640.0 180.01 34370.0 181.2 13390.0 183.97 2099.0 188.96 1021.0 190.97 3373.0 203.08 6473.0 204.57 5218.0 205.3 18160.0 207.09 235400.0 209.13 21230.0 210.46 2858.0 215.29 213.0 217.22 10810.0 219.18 2902.0 223.26 10350.0 225.14 2788000.0 235.12 559400.0 238.12 322.0 239.13 4984.0 241.3 1125.0 242.69 5801.0 243.25 52450.0 251.06 13780.0 253.16 1624000.0 254.58 1684.0 261.2 425000.0 263.07 1534.0 269.09 3569.0 274.75 7750.0 279.04 503200.0 287.29 8579.0 290.89 4312.0 296.66 30560.0 297.19 439000.0 298.37 3586.0 301.41 10110.0 304.79 23070.0 305.29 78990.0 311.43 3667.0 312.66 1998.0 323.05 41850.0 341.11 3571000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GY PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HEPE (LMFA01050603) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- INCHIAUX=PPMOWWAALQWWLJ-NUKMUHRASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GY SCANS=136 54.83 7908.0 56.67 2690.0 57.69 17620.0 58.94 247200.0 64.53 3073.0 65.29 14640.0 66.7 16890.0 67.3 27570.0 68.92 71540.0 71.06 64040.0 72.7 2721.0 73.22 3070.0 79.17 3530.0 79.96 5199.0 81.07 72530.0 83.02 90280.0 85.17 16430.0 86.19 826.0 89.13 3948.0 90.95 70230.0 93.04 109000.0 95.06 139400.0 97.02 91340.0 99.02 12910.0 100.96 5614.0 101.74 371.0 105.13 138000.0 106.0 8098.0 107.04 354200.0 108.01 1850.0 109.02 119000.0 110.88 23180.0 111.54 3755.0 112.84 19870.0 113.4 4299.0 113.92 959.0 115.03 11630.0 116.62 7266.0 117.13 89110.0 119.15 106900.0 121.01 299900.0 123.11 41950.0 124.89 5909.0 126.21 14050.0 127.34 27120.0 129.91 2833.0 131.38 10890.0 132.53 14910.0 133.12 181300.0 134.0 2135.0 135.09 205100.0 136.99 48120.0 138.7 6589.0 139.23 18980.0 142.45 7760.0 143.14 34130.0 145.02 79550.0 147.09 294400.0 149.1 335000.0 151.34 5982.0 152.13 811.0 153.09 21250.0 154.97 32310.0 157.44 281.0 158.12 4465.0 159.1 116900.0 160.18 1761.0 161.11 313800.0 161.93 7224.0 163.02 286200.0 165.36 36810.0 166.63 18730.0 167.24 15840.0 170.92 36470.0 172.68 9616.0 173.23 53390.0 174.05 7114.0 175.15 208100.0 177.07 203500.0 179.06 13980.0 181.21 12940.0 189.09 393900.0 190.58 440.0 191.14 96950.0 194.19 8579.0 195.19 22750.0 196.92 5695.0 199.05 29420.0 199.59 1117.0 201.15 512100.0 202.13 7370.0 202.99 32330.0 207.26 22780.0 208.98 37340.0 210.26 1179.0 215.17 88230.0 216.65 6813.0 217.21 32520.0 217.84 3997.0 218.48 1602.0 219.09 64870.0 221.18 81240.0 223.34 5246.0 225.5 2275.0 227.32 40360.0 229.0 13390.0 231.12 26360.0 236.57 1144.0 237.11 730.0 239.33 30110.0 240.98 10220.0 243.18 1248000.0 245.19 49750.0 247.44 7263.0 248.6 3167.0 251.23 31390.0 255.13 1695000.0 258.01 7797.0 259.55 3999.0 261.03 145500.0 263.36 5959.0 266.66 3814.0 269.1 91230.0 270.63 1655.0 271.15 81160.0 273.1 623900.0 279.06 5041.0 280.63 9572.0 281.17 84590.0 284.97 11530.0 287.13 783500.0 289.15 216200.0 292.53 324.0 299.08 1432000.0 300.95 13100.0 315.1 46470.0 317.11 1438000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000GZ PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE (LMFA03060009) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- INCHIAUX=NNDIXBJHNLFJJP-DTLRTWKJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000GZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000GZ SCANS=137 54.99 8169.0 57.12 6815.0 58.99 168600.0 62.79 1941.0 65.19 829.0 67.02 28410.0 68.67 1524.0 69.24 4493.0 71.03 106900.0 73.26 2258.0 78.73 4786.0 79.5 4562.0 80.02 1415.0 81.02 32410.0 81.54 1743.0 83.11 88910.0 84.61 1189.0 85.2 21020.0 86.95 1335.0 90.77 16610.0 92.98 39420.0 94.65 4858.0 95.18 34160.0 96.52 1377.0 97.18 57470.0 98.87 24130.0 99.56 322.0 101.24 6017.0 101.96 661.0 104.2 3497.0 105.06 41270.0 105.96 2205.0 107.17 121800.0 108.03 3874.0 109.07 75950.0 111.15 37490.0 112.19 607.0 113.35 11470.0 114.91 6020.0 117.12 4479.0 118.97 28680.0 119.5 5676.0 121.15 134300.0 123.05 36300.0 124.6 9682.0 125.28 9043.0 126.1 295.0 127.1 26650.0 128.71 2220.0 130.18 3840.0 130.86 1322.0 131.53 4636.0 133.02 26520.0 133.73 958.0 135.09 162200.0 137.24 60580.0 139.15 10480.0 140.41 2367.0 143.17 3464.0 144.12 1839.0 145.11 10200.0 146.28 4434.0 147.1 70200.0 147.84 4978.0 149.02 169100.0 149.52 15240.0 151.0 2901.0 151.69 3499.0 152.28 774.0 152.88 19730.0 153.44 5666.0 154.04 1034.0 154.73 17860.0 156.94 3373.0 158.47 283.0 159.12 8083.0 160.94 45360.0 161.59 335.0 163.11 239500.0 164.82 28650.0 165.57 27490.0 166.17 2507.0 166.92 2134.0 167.59 5655.0 169.51 753.0 170.71 2622.0 173.85 14630.0 175.04 66510.0 176.0 7068.0 177.09 180100.0 178.11 11960.0 178.78 10740.0 181.2 14070.0 182.14 3826.0 186.1 1483.0 189.0 93770.0 189.56 15850.0 191.08 293600.0 192.13 2814.0 192.97 17070.0 194.01 1487.0 196.25 1242.0 201.16 11150.0 203.27 184800.0 205.0 28500.0 217.11 93480.0 219.03 38800.0 221.54 4020.0 223.09 83530.0 230.89 9786.0 231.76 4642.0 237.14 19450.0 240.88 20230.0 241.47 10100.0 243.35 19400.0 245.16 874200.0 247.27 43210.0 248.54 5006.0 249.25 4823.0 257.12 633800.0 260.11 6055.0 260.73 3179.0 261.29 10060.0 263.2 49140.0 265.07 5335.0 269.19 14010.0 271.05 48910.0 273.13 757500.0 275.14 1164000.0 277.4 2491.0 280.44 372.0 283.16 228300.0 289.1 1099000.0 291.14 136100.0 301.13 2086000.0 304.71 940.0 317.12 199700.0 319.13 6031000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H0 PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=22-HDHA (LMFA01050604) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- INCHIAUX=DTRUULZFBQUZPD-OAKYPOHLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H0 SCANS=138 56.82 4606.0 57.64 8410.0 59.03 219400.0 64.77 25110.0 65.34 2957.0 67.12 36890.0 68.59 3117.0 69.13 69580.0 70.55 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260.99 28130.0 262.09 6247.0 265.15 53060.0 265.94 1263.0 267.27 2148.0 269.16 2275000.0 271.1 74790.0 273.0 32910.0 275.04 8084.0 278.71 1106.0 281.14 1657000.0 285.37 3128.0 287.08 66090.0 289.09 17300.0 293.2 1240.0 295.05 66070.0 295.65 5365.0 297.04 62900.0 297.73 7204.0 299.1 1026000.0 300.91 7206.0 304.71 2527.0 305.33 4278.0 306.86 468.0 307.39 47440.0 309.07 6891.0 313.15 588700.0 315.17 163600.0 322.42 890.0 325.09 759900.0 341.03 18370.0 343.11 1005000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H1 PEPMASS=379.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-F3t-NeuroP (LMFA04010523) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=PHXISEYOLYYFEN-COTNDKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H1 SCANS=139 56.54 2688.0 57.04 25460.0 64.79 1166.0 67.13 4968.0 68.98 17410.0 70.96 72260.0 73.03 6135.0 79.88 1624.0 81.02 7566.0 82.62 3915.0 83.15 47980.0 85.32 10570.0 91.18 4893.0 92.48 531.0 93.12 3498.0 94.95 34090.0 97.07 5628.0 98.9 10060.0 99.53 2718.0 101.01 1485000.0 104.9 2452.0 106.33 726.0 107.16 13000.0 108.28 7613.0 109.03 28280.0 111.44 3027.0 113.15 2970.0 115.04 116100.0 118.67 2138.0 119.33 3205.0 121.1 21700.0 123.16 75800.0 125.2 12980.0 126.27 1685.0 127.13 45420.0 128.93 7630.0 131.03 27110.0 131.64 233.0 133.18 932.0 133.79 7832.0 135.01 28780.0 136.14 686.0 136.65 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11520.0 248.83 5730.0 250.47 5953.0 251.18 12670.0 252.7 1801.0 253.31 1565.0 255.19 79060.0 258.08 7594.0 259.11 142700.0 260.52 2672.0 261.27 14610.0 264.51 2876.0 265.1 3651.0 269.1 6863.0 269.99 7289.0 271.92 4431.0 273.1 1465000.0 277.3 1961.0 279.75 1741.0 281.06 321000.0 287.03 6249.0 289.17 315700.0 291.09 18550.0 291.62 3512.0 296.7 5793.0 297.28 7979.0 299.12 1166000.0 300.63 7684.0 302.48 3371.0 305.31 12280.0 307.06 113500.0 307.56 3161.0 310.79 6162.0 314.85 18510.0 315.57 15670.0 317.12 287500.0 317.72 5310.0 319.37 1791.0 320.74 3730.0 325.13 137800.0 325.65 3393.0 330.99 2272.0 333.0 6495.0 335.1 773300.0 336.0 3959.0 340.92 9705.0 342.71 40050.0 343.25 283100.0 348.79 4655.0 351.28 3684.0 361.1 759600.0 376.79 4151.0 379.09 8363000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H2 PEPMASS=377.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-F4t-NeuroP (LMFA04010026) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=XAFFULPVQSAGOV-XKBAVPNCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H2 SCANS=140 56.68 3690.0 57.22 15510.0 59.26 195.0 67.02 9459.0 71.06 39210.0 79.34 711.0 80.65 4544.0 81.17 3380.0 83.01 10510.0 90.67 1217.0 91.5 748.0 92.85 2474.0 95.01 19700.0 96.88 1096.0 99.53 896.0 101.01 727000.0 105.34 5219.0 107.26 2274.0 108.31 2030.0 113.18 4678.0 115.05 40290.0 118.89 9431.0 120.55 2566.0 121.19 8599.0 122.4 6199.0 123.04 65690.0 125.05 4268.0 125.64 1620.0 127.2 25360.0 131.04 19730.0 133.17 12000.0 134.08 1764.0 135.17 149000.0 136.73 6961.0 137.51 8845.0 138.96 5250.0 140.63 5045.0 141.23 8929.0 143.09 28630.0 145.47 4794.0 146.36 7195.0 147.15 41990.0 148.19 9834.0 149.21 50780.0 151.19 22850.0 152.78 14440.0 161.06 14640.0 163.15 26650.0 164.17 6505.0 165.1 2799.0 166.35 3218.0 167.4 3203.0 168.9 2305.0 169.47 956.0 173.07 11570.0 174.81 262.0 177.17 8425.0 179.33 2532.0 181.57 481.0 182.85 10300.0 185.85 2870.0 190.18 8015.0 190.94 25900.0 191.44 1707.0 192.12 8422.0 195.14 1296.0 198.96 5797.0 200.17 11650.0 202.01 716.0 203.27 18460.0 205.01 7158.0 206.81 1694.0 207.46 2115.0 208.82 455.0 210.26 669.0 210.99 2945.0 213.11 22920.0 217.15 124500.0 218.82 7100.0 219.92 2380.0 223.63 3116.0 228.15 18810.0 230.57 6133.0 231.23 24990.0 234.88 20300.0 237.98 2622.0 239.2 34110.0 241.2 33730.0 243.01 124300.0 243.58 21690.0 246.68 5078.0 249.49 626.0 253.13 27350.0 254.03 4522.0 257.2 73770.0 258.75 3028.0 259.41 8660.0 269.16 4804.0 271.12 428600.0 272.45 1448.0 276.68 4063.0 279.06 148700.0 280.91 1677.0 282.59 3375.0 284.95 4329.0 286.69 10210.0 287.25 101900.0 289.23 6422.0 297.12 414500.0 305.01 390.0 307.15 3451.0 310.74 2621.0 311.94 2458.0 313.58 4720.0 315.01 95540.0 321.1 2206.0 322.69 15560.0 323.31 46380.0 328.91 1964.0 333.09 211800.0 341.0 84430.0 341.73 3054.0 359.09 192700.0 373.35 3064.0 377.12 2243000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H3 PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-4-HDoHE (LMFA04000024) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=IFRKCNPQVIJFAQ-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H3 SCANS=141 55.28 3922.0 57.07 88520.0 58.91 20910.0 65.37 5631.0 67.19 9325.0 68.56 8311.0 69.1 66990.0 71.09 572100.0 73.05 14360.0 79.22 2004.0 81.12 52730.0 82.98 122000.0 84.31 3134.0 84.92 721.0 91.03 34890.0 93.13 287500.0 95.11 166400.0 97.05 603100.0 98.97 53000.0 101.01 8072000.0 103.73 6781.0 105.1 23600.0 107.12 249100.0 108.46 6332.0 109.14 140900.0 110.0 14740.0 110.7 4852.0 111.4 21960.0 113.22 13090.0 115.15 1343000.0 116.94 24140.0 119.14 120800.0 120.36 1136.0 121.1 376200.0 123.07 231000.0 124.27 1070.0 125.51 1784.0 127.01 62290.0 128.15 21070.0 129.38 2193.0 130.66 3713.0 131.18 37450.0 133.16 1585000.0 135.16 680000.0 136.36 4947.0 137.24 136900.0 139.01 26010.0 139.59 4495.0 143.0 30150.0 147.14 147500.0 149.19 285500.0 150.85 11390.0 153.11 93470.0 153.94 5307.0 157.13 13390.0 157.75 1358.0 158.34 1563.0 159.09 75260.0 160.36 6068.0 161.06 346700.0 162.05 2506.0 162.64 5448.0 163.14 103400.0 163.75 1571.0 165.05 31680.0 165.93 3957.0 167.1 119700.0 168.61 9420.0 169.13 1808.0 170.98 16420.0 172.1 32370.0 173.12 549700.0 174.05 2395.0 175.11 258400.0 176.96 56280.0 177.48 4776.0 179.4 12170.0 180.28 776.0 183.15 8338.0 183.71 3333.0 184.39 3701.0 187.12 76680.0 188.13 1363.0 189.13 388600.0 189.64 14810.0 191.03 58260.0 193.48 5126.0 194.27 957.0 195.19 13010.0 196.32 3383.0 200.1 4428.0 201.04 33140.0 203.18 25720.0 205.12 20140.0 205.65 812.0 206.95 7796.0 207.8 13800.0 211.99 16070.0 215.14 70860.0 216.9 3465.0 217.51 34860.0 220.72 2745.0 221.49 4083.0 223.21 210.0 224.85 6944.0 225.4 18590.0 226.22 2641.0 227.07 303100.0 227.62 20560.0 229.11 12370.0 231.47 8870.0 241.19 522100.0 243.26 152400.0 246.88 27470.0 250.84 10030.0 251.88 969.0 253.21 5783.0 257.34 5532.0 258.6 4422.0 262.68 1997.0 265.1 47790.0 266.69 6029.0 267.27 4547.0 269.6 3308.0 270.65 23690.0 271.27 15380.0 272.46 5225.0 281.14 4678000.0 285.1 4323.0 287.26 3050.0 296.96 25000.0 299.15 791900.0 300.73 3554.0 303.38 9847.0 304.65 7184.0 307.16 14820.0 309.54 2923.0 316.03 2401.0 325.08 607200.0 330.9 218.0 340.67 4143.0 341.32 5276.0 343.14 1964000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H4 PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB2 (LMFA03030004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=KJYIVXDPWBUJBQ-UHHGALCXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H4 SCANS=142 57.0345 61000.0 59.0138 600000.0 65.0395 25000.0 83.0502 52000.0 91.0551 45000.0 95.0503 28000.0 97.0657 39000.0 99.0815 150000.0 109.0658 120000.0 113.0971 310000.0 119.0865 45000.0 123.118 37000.0 125.0972 92000.0 127.1127 30000.0 133.1021 31000.0 135.0453 21000.0 135.1178 71000.0 137.0971 32000.0 139.1128 60000.0 141.0915 22000.0 145.1023 44000.0 147.0815 20000.0 147.1178 40000.0 161.1336 810000.0 163.076 25000.0 163.1128 140000.0 165.092 32000.0 165.1287 36000.0 167.1073 30000.0 169.087 200000.0 171.1028 39000.0 180.1157 51000.0 189.1651 28000.0 191.1078 180000.0 191.1445 46000.0 193.0871 23000.0 195.1031 26000.0 205.1233 320000.0 207.1757 29000.0 209.1183 51000.0 209.1549 50000.0 213.3176 20000.0 217.1597 23000.0 227.1799 25000.0 243.2118 590000.0 245.191 100000.0 261.2223 140000.0 263.2006 25000.0 269.1904 21000.0 279.1968 72000.0 287.2017 260000.0 289.1809 310000.0 305.2122 1600000.0 307.1909 50000.0 331.1914 140000.0 349.2019 940000.0 367.2126 1600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H5 PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5,15-DiHETE (LMFA03060107) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+ INCHIAUX=UXGXCGPWGSUMNI-PCTZFDORSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H5 SCANS=143 56.99 34860.0 59.0 367000.0 60.92 6410.0 65.12 3280.0 67.12 123200.0 68.71 13820.0 69.28 27590.0 71.05 182900.0 72.95 4419.0 81.1 566300.0 82.83 11980.0 83.45 8032.0 84.96 44310.0 85.48 5323.0 91.02 32440.0 93.1 454400.0 94.72 11880.0 95.57 14640.0 96.92 14150.0 97.5 8022.0 99.05 172400.0 101.28 628.0 105.16 41210.0 105.88 4007.0 107.02 256300.0 107.56 7574.0 109.08 200300.0 111.12 65670.0 113.12 1002000.0 115.07 7269000.0 117.03 50090.0 119.11 1878000.0 121.2 198600.0 123.25 157700.0 127.07 15620.0 129.09 397700.0 130.99 95730.0 132.18 1950.0 133.36 7641.0 135.1 17710.0 137.08 27350.0 137.6 622.0 139.16 126000.0 140.66 13830.0 141.2 77880.0 143.09 44990.0 145.19 98490.0 145.95 3174.0 147.16 242800.0 149.09 303600.0 150.83 8228.0 151.53 2142.0 153.09 122000.0 154.97 84850.0 157.1 13560.0 158.23 407.0 158.95 14070.0 159.62 1256.0 160.67 8304.0 161.24 13350.0 163.09 1403000.0 165.03 6206.0 167.1 132300.0 167.94 4086.0 171.1 11920.0 172.0 5442.0 173.12 9112000.0 175.19 278500.0 177.09 177900.0 178.07 5167.0 178.8 19020.0 179.4 37180.0 180.34 2241.0 180.98 11480.0 183.12 7818.0 183.93 4494.0 185.99 2375.0 187.58 2843.0 189.04 45940.0 190.72 28050.0 191.28 73320.0 192.98 22740.0 194.12 17140.0 194.95 88630.0 199.12 32100.0 201.11 3601000.0 202.17 5686.0 203.16 309700.0 203.98 3143.0 204.53 24210.0 208.96 5159.0 213.7 1466.0 215.85 3838.0 217.05 496700.0 219.15 130600.0 221.02 18780.0 224.72 6250.0 226.63 13130.0 229.94 1618.0 231.59 10640.0 232.96 548.0 235.11 1204000.0 238.96 7351.0 239.68 4041.0 243.33 2183.0 245.2 58270.0 253.52 4752.0 255.17 6968000.0 257.2 11980.0 259.1 1745.0 260.77 10730.0 267.45 4592.0 268.74 4174.0 273.14 1664000.0 276.46 2285.0 280.68 3134.0 281.51 9058.0 283.28 7859.0 286.91 1549.0 291.23 88310.0 295.63 9371.0 297.23 7968.0 299.14 488800.0 301.63 1818.0 307.24 6499.0 317.11 5057000.0 319.11 5812.0 333.01 7166.0 335.13 2655000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H6 PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6S-DiHETE (LMFA03060018) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 INCHIAUX=UVZBUUTTYHTDRR-WAQVJNLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H6 SCANS=144 56.97 41680.0 59.07 533300.0 60.01 4910.0 61.19 2900.0 64.63 22570.0 66.86 1691.0 67.37 846.0 69.06 532500.0 71.02 409500.0 72.32 14280.0 73.03 124900.0 77.36 712.0 78.92 5634.0 79.96 2642.0 80.59 7646.0 81.16 39670.0 82.56 2791.0 83.1 265200.0 84.96 67840.0 86.59 2356.0 87.12 82000.0 89.13 2649.0 91.16 3428.0 93.12 38940.0 95.05 171800.0 95.98 17350.0 97.15 157200.0 97.82 8157.0 99.0 395100.0 101.08 65650.0 103.88 8407.0 104.9 6679.0 105.94 3931.0 106.81 16850.0 108.06 52920.0 109.02 437700.0 111.05 66670.0 113.08 250000.0 115.09 9869000.0 117.12 4399.0 119.13 17250.0 119.78 6499.0 120.31 2202.0 121.17 64960.0 123.07 229900.0 124.31 2630.0 124.96 24090.0 125.61 2866.0 126.21 5301.0 127.15 135900.0 129.14 404800.0 132.62 1707.0 133.22 29520.0 133.99 8622.0 134.59 1028.0 135.14 71930.0 136.11 5629.0 137.19 337400.0 139.16 86270.0 141.05 121300.0 143.07 82730.0 144.02 146100.0 145.09 2805000.0 147.38 14180.0 149.11 151600.0 149.63 3717.0 151.12 36410.0 153.02 310700.0 155.07 117200.0 158.57 13150.0 159.28 64610.0 161.13 68260.0 163.18 1216000.0 165.05 114900.0 167.0 213800.0 167.83 15870.0 168.94 33220.0 169.78 18850.0 175.15 95940.0 175.96 1518.0 177.07 52640.0 178.15 2590.0 179.04 116600.0 179.74 20710.0 181.05 88180.0 181.58 2957.0 182.34 862.0 183.07 1357.0 184.05 4956.0 185.7 1503.0 186.62 2103.0 189.15 1485000.0 191.08 89010.0 192.59 4097.0 193.1 9657.0 193.76 2553.0 194.27 7422.0 195.01 21560.0 195.57 8623.0 197.12 9281.0 198.65 2181.0 201.19 43760.0 203.08 728400.0 204.86 5252.0 205.51 23140.0 206.61 6542.0 207.14 13640.0 212.97 1132.0 215.06 31140.0 217.18 78770.0 219.18 1617000.0 220.23 8462.0 221.21 19700.0 222.13 4150.0 227.68 2194.0 228.88 4231.0 229.78 4394.0 230.64 11570.0 231.9 3677.0 232.56 21740.0 233.37 22950.0 234.32 5189.0 236.6 3568.0 239.15 82790.0 245.14 228800.0 249.94 49270.0 251.29 4819.0 252.53 4977.0 255.12 493400.0 257.08 29230.0 261.33 11370.0 263.09 123000.0 263.64 9568.0 265.51 838.0 269.6 4428.0 271.05 35830.0 272.24 4100.0 273.16 1983000.0 275.86 1640.0 281.2 24690.0 287.44 1161.0 289.18 25100.0 291.16 266500.0 295.5 2874.0 299.12 441700.0 304.99 3954.0 315.28 38620.0 317.11 6372000.0 325.14 2002.0 332.85 2188.0 335.16 1782000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H7 PEPMASS=337.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)5,6-DiHETrE (LMFA03050004) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- INCHIAUX=GFNYAPAJUNPMGH-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H7 SCANS=145 55.14 28380.0 55.99 404.0 57.03 63980.0 57.99 18190.0 58.99 745900.0 65.14 4659.0 66.56 2446.0 67.24 22690.0 69.08 16600.0 71.06 1983000.0 71.98 3696.0 73.03 879600.0 81.03 81670.0 83.02 455100.0 85.02 170600.0 86.59 2879.0 87.09 110000.0 91.0 726.0 92.97 4352.0 93.49 358.0 94.99 27630.0 97.06 107800.0 97.64 931.0 99.06 3062000.0 100.04 10310.0 101.06 2205000.0 103.1 1229.0 104.97 4040.0 105.91 771.0 107.07 18680.0 108.12 1144.0 109.05 99050.0 109.94 3783.0 111.13 156300.0 113.08 74580.0 115.06 1547000.0 116.9 6101.0 117.41 2654.0 119.02 4268.0 121.19 47520.0 122.45 5390.0 123.2 78430.0 125.17 78060.0 127.04 474600.0 128.34 5287.0 129.08 363700.0 131.98 2528.0 133.15 12800.0 134.15 4611.0 135.0 7449.0 137.16 174200.0 138.78 4854.0 139.33 22900.0 140.25 4405.0 141.11 50200.0 143.03 64460.0 144.15 2187.0 145.1 8562000.0 149.07 30770.0 151.13 55110.0 153.02 53420.0 153.61 5035.0 155.12 41780.0 156.88 2968.0 158.68 3060.0 160.91 3245.0 161.43 1408.0 163.1 527000.0 164.63 2799.0 165.15 41050.0 166.16 959.0 167.15 45770.0 168.17 3643.0 175.16 20190.0 176.16 3525.0 177.18 121900.0 178.83 992.0 179.54 6372.0 181.08 12540.0 182.26 2404.0 184.59 6129.0 186.73 142.0 190.22 2281.0 191.16 2642000.0 193.69 5266.0 194.53 504.0 197.41 3071.0 199.93 1166.0 201.2 27610.0 203.15 323300.0 205.2 239100.0 207.93 4286.0 208.46 1538.0 216.26 670.0 219.2 323000.0 221.23 51080.0 223.01 4550.0 223.54 2171.0 231.29 6291.0 231.94 1890.0 235.28 7609.0 236.81 18650.0 237.47 2654.0 238.56 4035.0 241.14 9060.0 244.4 1273.0 245.13 43090.0 246.61 3911.0 247.18 164300.0 250.06 3571.0 251.47 2610.0 254.12 3888.0 257.17 723900.0 259.07 77550.0 259.61 12120.0 263.15 56640.0 263.74 4892.0 265.0 38850.0 270.54 4356.0 271.85 3920.0 273.06 133200.0 275.16 636400.0 275.88 3683.0 279.37 1384.0 281.37 4530.0 283.16 8741.0 286.97 1026.0 289.35 2760.0 291.23 121000.0 298.82 6422.0 301.13 762500.0 319.12 5976000.0 332.73 3620.0 335.15 181700.0 337.14 12180000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H8 PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-epi-8,12-iso-iPF3alpha-VI (LMFA03110350) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18-,19+/m1/s1 INCHIAUX=HWROLEQXRBQBTL-KAZNJVRASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H8 SCANS=146 56.85 9403.0 59.04 193500.0 60.89 1486.0 67.31 4781.0 68.97 38710.0 70.6 8239.0 71.1 103500.0 81.14 9699.0 83.11 27780.0 85.01 22110.0 90.84 17490.0 93.03 34290.0 95.11 101900.0 97.16 24610.0 104.89 25840.0 106.04 6092.0 106.7 5902.0 107.32 29510.0 108.87 81800.0 109.49 31420.0 110.95 21260.0 113.1 41210.0 115.06 2768000.0 116.71 3882.0 119.73 8884.0 120.97 13270.0 121.5 2096.0 123.28 8965.0 125.09 337.0 127.46 1112.0 129.1 268000.0 131.28 5936.0 131.99 7893.0 133.15 8192.0 134.27 18890.0 135.29 19240.0 139.25 1533.0 141.03 81220.0 143.26 16590.0 143.87 3014.0 145.27 46710.0 147.19 23830.0 148.45 1211.0 149.24 32930.0 150.02 2753.0 151.07 14970.0 153.16 20880.0 157.23 2328.0 157.96 1995.0 159.48 6062.0 160.09 16270.0 161.79 31900.0 162.38 2462.0 163.1 82410.0 165.12 58000.0 169.11 5695.0 172.32 697.0 173.08 102000.0 174.03 26830.0 175.17 107100.0 176.17 14330.0 177.34 7854.0 180.05 3900.0 181.07 19290.0 181.76 5606.0 183.47 1938.0 184.83 16840.0 185.48 3573.0 188.15 13910.0 189.02 51170.0 191.21 284800.0 191.88 18230.0 193.05 17300.0 194.35 2723.0 198.7 16500.0 199.21 353500.0 200.01 283.0 201.25 24370.0 201.95 1060.0 202.95 12940.0 204.16 1206.0 204.83 627.0 206.17 4632.0 211.23 7842.0 213.06 9190.0 215.2 104900.0 216.01 7154.0 217.16 669700.0 220.23 2897.0 221.06 18690.0 221.96 3536.0 224.74 6230.0 226.49 5456.0 229.02 21970.0 230.47 21920.0 235.27 4716.0 236.84 5878.0 239.29 3747.0 241.3 27650.0 242.33 2978.0 243.03 73800.0 243.57 4060.0 245.13 787600.0 253.13 557100.0 256.19 2982.0 257.08 6392.0 259.22 6783.0 260.71 21540.0 261.22 144900.0 262.88 2488.0 264.76 1465.0 271.14 1183000.0 273.43 3761.0 277.04 10080.0 279.04 52650.0 285.28 7563.0 287.16 68550.0 287.77 3449.0 289.09 881600.0 297.09 380600.0 305.15 815.0 307.11 1207000.0 312.9 25380.0 315.07 553600.0 333.22 794700.0 342.92 6404.0 351.11 5568000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000H9 PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F3t-IsoP (LMFA03110352) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=HWROLEQXRBQBTL-TYTGPVANSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000H9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000H9 SCANS=147 59.08 72080.0 71.04 88400.0 80.24 14350.0 80.84 2868.0 82.89 4709.0 84.75 17780.0 85.4 5286.0 86.79 2538.0 94.9 9415.0 95.6 1244.0 96.96 4682.0 99.04 1163.0 107.11 27800.0 107.98 2177.0 108.95 61980.0 110.74 18370.0 111.32 22840.0 115.05 1070000.0 118.98 5786.0 120.17 4089.0 125.13 4134.0 129.11 122500.0 131.13 5779.0 132.91 11250.0 134.26 2123.0 134.96 2746.0 135.6 541.0 137.17 7282.0 138.81 882.0 140.62 1154.0 141.22 28550.0 143.16 416.0 145.14 23260.0 146.81 2213.0 147.41 4494.0 148.15 8991.0 151.26 2854.0 153.4 2967.0 157.0 1204.0 159.06 6445.0 160.17 1326.0 161.24 2370.0 170.78 610.0 171.28 8717.0 173.13 106900.0 174.13 6447.0 174.78 7125.0 175.35 12460.0 176.67 783.0 179.15 11440.0 179.75 1871.0 185.24 5261.0 186.81 19600.0 189.03 3071.0 191.2 131400.0 199.15 20990.0 201.05 21930.0 201.56 6758.0 203.39 17130.0 205.43 314.0 215.78 10740.0 217.13 189300.0 218.78 17880.0 220.53 1255.0 223.38 13870.0 223.95 5716.0 225.26 27540.0 227.39 10040.0 235.43 3005.0 236.86 4853.0 243.15 16840.0 245.09 308000.0 246.61 2854.0 253.2 267200.0 255.1 23490.0 261.17 66230.0 261.68 1565.0 271.2 453600.0 276.82 785.0 279.25 16800.0 281.17 4608.0 282.65 7662.0 283.21 12290.0 288.69 18020.0 289.21 200900.0 293.26 8010.0 295.17 3364.0 297.1 207300.0 302.67 4600.0 305.18 907.0 307.07 326500.0 315.11 199500.0 317.2 402.0 323.16 2343.0 330.55 7586.0 333.1 421600.0 334.72 3985.0 336.16 8019.0 349.42 1066.0 351.08 2008000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HA PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-5-HEPE (LMFA03070027) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ INCHIAUX=FTAGQROYQYQRHF-FCWZHQICSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HA SCANS=149 57.02 48620.0 58.96 705900.0 60.2 1723.0 60.96 840.0 63.26 830.0 67.02 69040.0 69.04 17480.0 70.93 171400.0 78.75 8843.0 79.92 381.0 81.06 18870.0 82.62 7311.0 83.26 3450.0 84.98 59570.0 86.76 12730.0 91.24 19670.0 93.04 355500.0 95.01 70250.0 99.17 1110.0 104.3 3950.0 104.9 31910.0 105.47 12790.0 106.06 9018.0 107.04 93340.0 108.99 85290.0 111.0 84290.0 112.68 3283.0 115.02 5796000.0 117.08 52500.0 118.2 1452.0 119.04 100700.0 121.11 508800.0 122.57 418.0 123.1 50270.0 125.15 1301.0 127.13 4200.0 128.99 310700.0 130.15 4591.0 131.07 31220.0 132.04 8612.0 133.04 108000.0 135.07 182800.0 136.58 3513.0 137.16 22030.0 139.39 1312.0 140.97 7736.0 142.57 665.0 143.26 61590.0 144.39 1014.0 145.12 19170.0 146.3 5169.0 147.03 158200.0 149.08 321200.0 151.21 19530.0 153.01 19440.0 155.12 21370.0 158.24 9405.0 159.09 5945.0 160.97 27990.0 162.97 155200.0 164.67 2990.0 167.72 7397.0 172.01 21970.0 173.0 38790.0 173.75 1331.0 175.06 117000.0 177.28 18970.0 178.12 2324.0 178.74 4775.0 180.93 7443.0 183.83 2939.0 185.22 17280.0 187.02 4738.0 188.7 6985.0 191.46 10390.0 194.68 8733.0 197.01 13690.0 197.96 1835.0 201.12 1411000.0 203.21 77780.0 204.97 19110.0 215.46 2592.0 216.69 1613.0 221.21 48800.0 222.01 3249.0 224.82 1926.0 226.02 303.0 227.13 55080.0 228.95 9954.0 229.47 671.0 239.53 1820.0 241.0 3437.0 243.5 3551.0 244.55 10750.0 245.12 46600.0 253.42 14200.0 255.12 2139000.0 260.75 7706.0 262.85 4731.0 271.12 14280.0 273.05 45520.0 281.27 19230.0 299.05 410200.0 314.8 1601.0 315.39 6418.0 317.07 219900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HB PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-HETE (LMFA03060084) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIAUX=KGIJOOYOSFUGPC-XTDASVJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HB SCANS=150 57.09 92450.0 58.99 821500.0 59.92 1808.0 64.55 2087.0 65.11 536.0 67.11 16180.0 71.05 163500.0 79.14 7554.0 81.31 21790.0 83.16 22070.0 84.57 4815.0 85.12 51580.0 93.2 28890.0 94.61 3210.0 95.13 13990.0 97.44 416.0 102.76 1273.0 103.96 2659.0 104.97 18020.0 107.07 42430.0 108.59 2865.0 109.11 48250.0 111.06 60090.0 112.63 1548.0 113.15 11100.0 115.04 6667000.0 117.07 54800.0 118.73 6740.0 121.04 892.0 123.07 41880.0 125.29 3754.0 129.09 303600.0 131.1 23800.0 132.29 4363.0 133.05 28560.0 134.83 4383.0 135.49 3566.0 137.02 35330.0 141.01 31280.0 144.95 10400.0 147.09 1949.0 149.03 51080.0 150.44 4505.0 151.11 133800.0 155.09 22770.0 156.96 1782.0 159.47 531.0 161.17 22990.0 163.08 110400.0 163.83 4788.0 165.26 35500.0 166.07 838.0 167.83 2068.0 175.78 437.0 177.11 264400.0 181.18 10390.0 187.29 517.0 191.21 19450.0 191.97 3718.0 192.57 5311.0 194.29 13620.0 196.97 2968.0 203.12 2006000.0 205.12 82070.0 207.36 3485.0 217.05 1039.0 219.31 3216.0 220.07 538.0 222.99 25910.0 223.55 1887.0 224.71 3126.0 229.12 71900.0 233.39 735.0 235.31 11160.0 237.38 305.0 240.87 3753.0 243.5 3305.0 245.03 27590.0 247.09 118100.0 248.46 3365.0 249.26 342.0 257.17 2997000.0 262.13 1511.0 262.89 1262.0 264.89 5322.0 273.17 18270.0 276.76 2433.0 279.36 2132.0 283.12 69240.0 290.67 6184.0 301.11 1633000.0 316.74 5068.0 317.34 5254.0 319.12 643100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HC PEPMASS=321.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-HETrE (LMFA03050028) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ INCHIAUX=LSADDRSUZRRBAN-SRMUOKRHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HC SCANS=151 56.93 61180.0 59.0 679200.0 60.71 3125.0 63.13 307.0 67.26 7195.0 69.05 9394.0 71.0 173000.0 73.15 458.0 82.94 8619.0 85.1 35490.0 90.58 1628.0 92.51 3091.0 93.11 48320.0 95.03 3740.0 103.18 2384.0 104.03 837.0 104.97 307.0 107.22 23740.0 108.89 9980.0 111.03 49610.0 112.72 173.0 115.04 5845000.0 121.26 1798.0 123.11 385.0 123.7 3648.0 125.45 1994.0 129.06 191400.0 135.46 1421.0 139.05 2031.0 143.24 1558.0 146.06 304.0 148.95 8822.0 150.17 1295.0 150.83 120.0 155.3 13580.0 156.95 3228.0 157.49 1580.0 162.95 17500.0 169.41 488.0 179.02 34850.0 179.56 2242.0 187.49 564.0 190.31 2659.0 191.44 760.0 193.25 1805.0 193.93 2346.0 194.5 1739.0 200.92 874.0 205.13 3529000.0 207.01 58610.0 207.54 2194.0 210.32 1279.0 217.11 9894.0 221.39 550.0 228.72 2516.0 231.18 169600.0 235.24 1862.0 247.01 1924.0 249.07 169900.0 256.55 142.0 259.15 2753000.0 263.96 1681.0 265.49 1091.0 267.16 3954.0 277.08 144300.0 277.65 2521.0 278.66 5140.0 284.98 28840.0 285.59 9451.0 292.66 5125.0 298.15 1170.0 303.09 2462000.0 319.13 4570.0 321.13 1023000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HD PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1[C@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 INCHIAUX=RZCPXIZGLPAGEV-SUHLLOIRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HD SCANS=152 56.9 15750.0 57.46 3631.0 59.06 445600.0 67.19 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187.85 26290.0 188.45 10480.0 189.18 44420.0 190.0 12570.0 191.05 108300.0 191.62 2135.0 193.16 442100.0 197.32 19420.0 201.09 566900.0 203.15 76100.0 203.75 6268.0 205.08 20300.0 205.69 22760.0 206.34 22050.0 207.11 14790.0 212.71 2456.0 213.33 2268.0 214.26 5918.0 216.18 3081.0 217.19 154800.0 219.15 1205000.0 221.07 1829.0 222.79 2958.0 223.95 22080.0 224.68 2089.0 226.16 5023.0 226.7 1748.0 227.22 44550.0 229.1 88850.0 230.74 25230.0 231.38 8681.0 232.55 14300.0 235.17 2918.0 238.85 6145.0 243.36 24590.0 245.23 215000.0 247.14 1132000.0 253.69 2832.0 255.12 1235000.0 257.99 2378.0 261.11 93000.0 263.15 898300.0 265.22 90230.0 266.84 12100.0 267.38 5296.0 269.33 5423.0 270.97 13190.0 271.49 3321.0 273.1 2396000.0 275.01 7305.0 275.7 2634.0 278.68 12720.0 279.34 41180.0 281.1 90320.0 288.58 6646.0 289.14 187800.0 291.08 2215000.0 292.39 2160.0 294.51 1767.0 295.32 4102.0 299.08 1414000.0 301.22 4795.0 305.15 3221.0 307.28 6989.0 309.09 2222000.0 317.09 2017000.0 325.08 3945.0 325.86 1397.0 335.08 5442000.0 345.85 4502.0 353.13 16350000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HE PEPMASS=317.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-Oxo-ETE (LMFA03060011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIAUX=MEASLHGILYBXFO-XTDASVJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HE SCANS=153 52.82 815.0 55.22 1632.0 56.94 176000.0 58.98 1777000.0 64.49 2870.0 65.04 32210.0 67.02 58720.0 69.03 529100.0 70.99 1283000.0 77.22 2885.0 78.61 805.0 79.12 9239.0 79.9 4554.0 80.44 2723.0 81.05 44700.0 83.02 410900.0 85.05 317800.0 86.58 2848.0 87.11 15160.0 89.16 3136.0 90.55 929.0 91.13 27120.0 92.89 47070.0 94.99 205300.0 97.07 31710.0 99.34 7555.0 103.49 1141.0 104.09 6039.0 105.07 44230.0 105.99 22000.0 107.05 52050.0 109.02 2183000.0 110.19 7861.0 111.02 537100.0 112.97 302400.0 115.03 32410.0 117.19 2407.0 119.09 19810.0 119.94 11830.0 121.01 246600.0 123.09 515200.0 124.99 17750.0 127.01 7211.0 127.73 406.0 129.08 2098000.0 130.79 14470.0 131.42 6407.0 132.24 10010.0 133.06 41210.0 133.72 6696.0 135.13 135600.0 137.05 63790.0 139.15 5136.0 141.09 683100.0 143.97 4239.0 145.74 50170.0 146.9 60910.0 147.9 15070.0 149.06 687600.0 150.11 2967.0 151.1 13650.0 152.13 3710.0 153.02 649100.0 155.04 624000.0 156.18 1228.0 157.57 2817.0 158.68 1814.0 159.32 16870.0 160.29 6035.0 161.04 110800.0 161.85 4734.0 163.11 2511000.0 164.98 169100.0 166.02 6463.0 167.05 523300.0 168.11 29320.0 171.73 1701.0 173.5 14360.0 175.07 1041000.0 176.18 19680.0 177.13 149500.0 178.99 211300.0 179.98 3044.0 181.02 180300.0 185.03 8326.0 186.06 1175.0 187.06 200800.0 187.92 2568.0 189.67 7708.0 190.42 3971.0 191.61 7363.0 192.39 19100.0 194.02 118800.0 194.79 5624.0 195.29 30840.0 196.53 3975.0 197.25 3578.0 198.99 10440.0 201.02 56650.0 201.61 10680.0 203.1 4874000.0 204.27 5807.0 205.1 180400.0 206.26 13960.0 207.0 16850.0 208.2 6439.0 213.75 2387.0 215.08 1171.0 217.1 29640.0 219.01 12360.0 220.06 29570.0 221.21 23670.0 222.05 2658.0 223.28 1213.0 225.19 23750.0 227.13 71760.0 227.77 8415.0 229.18 81050.0 231.17 76860.0 237.08 12.0 239.14 150800.0 241.14 1851.0 241.97 729.0 242.51 2339.0 243.46 19940.0 245.08 813200.0 253.36 2603.0 255.08 842100.0 257.1 420500.0 260.96 6360.0 262.76 7760.0 271.13 31160.0 272.05 11930.0 273.13 2395000.0 274.95 17460.0 275.59 851.0 281.18 13030.0 299.05 1018000.0 301.11 2160.0 314.84 5155.0 315.5 15640.0 317.11 4101000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HF PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Rosilic acid (LMFA02000128) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) INCHIAUX=PAZZVPKITDJCPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HF SCANS=154 54.88 1363.0 57.15 732.0 62.47 6705.0 70.61 1107.0 78.92 931.0 81.88 445.0 85.1 2973.0 106.99 3010.0 111.92 567.0 118.41 320.0 134.75 2713.0 136.61 1682.0 138.99 98320.0 141.02 1580000.0 144.58 957.0 148.65 3553.0 155.03 94050.0 157.96 505.0 158.56 1396.0 161.34 2007.0 162.89 1995.0 163.41 384.0 167.48 3935.0 168.7 5794.0 171.4 7006.0 172.01 686.0 173.31 3465.0 174.83 21070.0 176.42 2539.0 182.66 14240.0 183.27 7252.0 184.09 3775.0 184.99 33200.0 185.84 6395.0 186.76 7542.0 187.43 756.0 188.79 2645.0 190.36 647.0 198.87 19750.0 206.59 1766.0 207.15 3690.0 208.67 2141.0 209.34 1991.0 210.41 2640.0 213.23 1545.0 225.26 3197.0 226.87 1669.0 230.73 9796.0 233.06 4747.0 234.49 1506.0 235.14 2145.0 239.76 1091.0 241.25 1699.0 249.25 653.0 250.92 19350.0 253.04 1707000.0 260.81 5796.0 262.85 2692.0 267.34 3079.0 270.82 1784.0 277.01 5833.0 278.42 2233.0 281.0 2993000.0 282.9 5507.0 295.39 1456.0 297.0 1664000.0 299.04 149200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HG PEPMASS=369.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-keto-PGF1alpha (LMFA03010001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 INCHIAUX=KFGOFTHODYBSGM-ZUNNJUQCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HG SCANS=156 51.28 276.0 56.82 4146.0 58.83 1006.0 68.89 3932.0 70.99 17360.0 78.68 521.0 79.69 5801.0 80.99 25630.0 83.05 435800.0 85.36 2923.0 92.92 1010.0 93.91 1890.0 95.06 19620.0 97.09 25740.0 98.67 3902.0 99.25 14940.0 102.91 2399.0 105.06 246100.0 107.04 6068.0 108.95 6030.0 113.13 142000.0 115.1 2409.0 116.84 674.0 117.55 1068.0 120.2 28710.0 121.07 107700.0 121.73 394.0 122.32 5276.0 123.09 172700.0 125.03 28740.0 125.56 2249.0 126.44 2104.0 127.06 31540.0 129.35 312.0 132.92 9825.0 133.75 6075.0 134.75 2784.0 135.37 22450.0 137.16 142900.0 138.85 1753.0 139.36 15220.0 143.1 147700.0 145.06 27950.0 147.09 10470.0 148.13 6250.0 148.99 76710.0 149.55 1438.0 152.97 3664.0 154.64 937.0 155.35 3324.0 156.67 865.0 159.54 202.0 160.58 3552.0 161.39 3271.0 163.11 1100000.0 164.19 3726.0 165.11 29790.0 166.21 2476.0 167.12 19750.0 167.63 847.0 169.14 361.0 170.53 1457.0 171.18 7476.0 173.02 4904.0 174.85 10410.0 175.46 4815.0 176.63 399.0 179.46 2261.0 181.01 26220.0 181.52 1415.0 183.21 7915.0 184.05 19850.0 185.07 1419.0 185.81 1971.0 187.1 187100.0 188.61 5185.0 189.15 185000.0 190.06 1082.0 191.94 10210.0 192.93 6818.0 193.79 5499.0 199.29 2848.0 203.27 9545.0 203.85 791.0 205.1 390200.0 207.07 1205000.0 208.11 1711.0 209.84 15010.0 212.94 6596.0 215.07 78830.0 216.22 291.0 217.61 1843.0 218.32 472.0 223.2 126200.0 228.81 1420.0 231.3 5403.0 233.11 294800.0 235.12 24830.0 236.4 1350.0 245.15 800100.0 248.76 7048.0 249.33 14050.0 250.97 55170.0 252.19 2161.0 253.04 12090.0 261.09 23940.0 261.6 4505.0 263.14 281200.0 267.02 955.0 267.56 489.0 268.55 2512.0 269.07 3205.0 271.18 114200.0 272.31 1070.0 273.09 1207.0 277.08 2091.0 278.16 908.0 279.04 79770.0 279.58 8842.0 280.63 6518.0 281.19 22970.0 282.87 9115.0 287.1 18980.0 289.06 785800.0 292.77 1222.0 295.03 2165.0 297.06 83590.0 297.75 3121.0 300.56 5189.0 303.12 2367.0 304.99 56740.0 305.49 285.0 307.09 427700.0 313.08 4554.0 315.11 921200.0 320.92 1132.0 322.66 258.0 323.23 42570.0 325.1 264100.0 330.93 7698.0 333.07 876500.0 340.38 1073.0 341.28 2729.0 351.09 985200.0 352.09 966.0 369.09 10120000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HH PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-12-epi-LTB4 (LMFA03020014) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=VNYSSYRCGWBHLG-CTOJTRLNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HH SCANS=157 55.19 2802.0 56.4 250.0 57.14 80210.0 59.0 1175000.0 64.94 10640.0 67.21 3608.0 69.01 234600.0 69.59 4286.0 71.05 1472000.0 71.94 4044.0 81.07 194700.0 83.1 110100.0 85.15 148500.0 87.08 7272.0 91.09 24540.0 92.98 157900.0 95.07 128400.0 96.05 1989.0 96.78 6292.0 97.38 3910.0 98.96 3339.0 101.0 646.0 102.74 326.0 103.34 3474.0 104.85 48940.0 105.45 23360.0 106.18 7373.0 107.1 87990.0 107.63 1446.0 108.2 2762.0 109.09 720200.0 110.98 203900.0 111.53 18920.0 112.99 207200.0 115.26 10740.0 116.67 2406.0 117.2 11120.0 118.88 26890.0 119.43 3337.0 120.15 5658.0 121.1 50980.0 123.12 1075000.0 124.25 2567.0 125.18 8554.0 128.09 2161.0 129.05 1511000.0 131.14 5731.0 131.64 1285.0 132.59 5602.0 133.11 230500.0 134.26 9256.0 135.09 499200.0 137.1 14190.0 139.17 55890.0 141.13 184800.0 142.18 34790.0 143.11 1285.0 143.97 5325.0 146.01 2746.0 146.64 8837.0 147.18 4391.0 149.15 106700.0 151.15 1570000.0 152.05 14860.0 153.09 422600.0 154.07 2502.0 154.58 4130.0 155.13 206900.0 159.16 107600.0 159.88 2806.0 161.08 232700.0 162.03 2380.0 163.09 473300.0 164.07 1775.0 164.9 40430.0 165.46 8984.0 166.6 9343.0 167.12 188300.0 168.19 77430.0 172.6 3097.0 173.27 4909.0 173.89 19930.0 175.15 150400.0 176.28 1350.0 177.07 626700.0 178.25 5631.0 179.12 184100.0 179.94 12990.0 181.05 597700.0 185.42 1854.0 186.34 2857.0 187.83 1016.0 188.92 4977.0 189.45 3614.0 191.98 9591.0 193.05 2718.0 193.89 11070.0 195.07 7319000.0 197.05 11510.0 200.83 11240.0 201.68 11800.0 203.16 751700.0 205.05 154200.0 212.88 4215.0 214.67 1922.0 220.96 3189.0 222.96 5822.0 224.13 14740.0 225.09 22130.0 229.08 13040.0 232.6 1047.0 233.2 14200.0 236.32 1973.0 238.7 1775.0 239.25 33840.0 241.46 2043.0 245.13 248000.0 248.98 13410.0 249.99 409.0 254.63 3761.0 255.15 104900.0 257.09 39010.0 261.92 884.0 270.59 2333.0 273.16 678500.0 274.4 633.0 277.04 2558.0 279.57 2883.0 281.44 5722.0 285.19 3011.0 290.52 6428.0 291.19 25710.0 293.22 1179.0 294.55 12010.0 299.16 234600.0 315.31 17450.0 317.1 2324000.0 320.19 2358.0 325.62 3980.0 335.06 3396000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HI PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-LTB4 (LMFA03020013) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-UKNWISKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HI SCANS=158 55.16 2495.0 57.04 107800.0 59.03 1383000.0 60.49 12360.0 64.94 29360.0 66.75 3302.0 67.28 585.0 69.0 228600.0 69.97 5033.0 71.05 1808000.0 76.51 3773.0 79.44 6631.0 81.09 289900.0 82.92 167100.0 83.45 5287.0 85.06 208000.0 86.72 2850.0 87.29 2198.0 90.92 36470.0 91.51 1853.0 93.02 230500.0 95.02 113100.0 97.1 1694.0 104.04 1251.0 105.13 92830.0 105.88 3200.0 106.39 2430.0 107.05 138300.0 109.07 1036000.0 111.09 239300.0 113.06 290800.0 114.84 12810.0 115.4 3014.0 117.2 15670.0 118.63 1856.0 119.24 3518.0 120.42 6089.0 121.14 60740.0 123.13 1710000.0 124.44 5474.0 125.11 2073.0 127.48 1139.0 129.09 1741000.0 130.21 3257.0 130.96 13590.0 131.58 357.0 133.21 227600.0 134.21 3182.0 135.1 664300.0 137.27 45940.0 139.18 143900.0 141.1 180600.0 142.14 49170.0 143.15 193.0 144.55 3347.0 145.06 2473.0 146.04 11300.0 146.96 14100.0 147.57 1918.0 148.1 11820.0 149.14 130100.0 151.15 2143000.0 153.12 520600.0 154.23 4271.0 155.11 200900.0 155.91 3853.0 159.06 154900.0 160.19 900.0 161.08 345400.0 162.45 6204.0 163.12 689500.0 164.54 1516.0 165.08 24720.0 167.08 182600.0 168.14 106700.0 172.63 3146.0 173.37 7135.0 175.12 175900.0 176.15 1384.0 177.03 824500.0 179.0 160400.0 179.86 7074.0 181.07 853700.0 185.7 1006.0 188.31 3264.0 189.14 7126.0 192.95 3070.0 193.9 24650.0 195.07 9116000.0 197.15 14580.0 198.42 12780.0 200.43 2643.0 201.16 24410.0 201.82 4228.0 203.13 969500.0 205.05 248600.0 209.52 4286.0 217.06 15390.0 218.84 28440.0 220.26 4556.0 221.24 1163.0 222.76 23360.0 223.59 662.0 224.1 14030.0 224.64 1055.0 225.14 15330.0 230.18 7682.0 231.97 2854.0 234.0 1550.0 238.7 4419.0 239.23 37390.0 241.17 7421.0 243.2 7221.0 245.14 354400.0 251.39 2712.0 255.17 246100.0 257.15 108700.0 258.77 1403.0 263.09 2578.0 265.51 1959.0 268.62 2940.0 273.16 1010000.0 275.14 23050.0 280.92 1131.0 285.79 2914.0 291.14 60900.0 296.99 2537.0 299.15 266000.0 304.66 7053.0 305.37 506.0 308.55 3403.0 317.1 2424000.0 332.83 312.0 335.13 4251000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HJ PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(8)-EpDPE (LMFA04000034) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=OHYKIJBTVXMLKX-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HJ SCANS=159 55.04 602.0 56.98 66520.0 58.91 95640.0 60.45 2504.0 61.42 5053.0 64.79 9603.0 67.0 69390.0 69.09 41540.0 70.99 17140.0 73.29 1961.0 78.93 6216.0 79.98 22140.0 80.93 70970.0 82.97 80120.0 84.95 23900.0 85.48 920.0 88.93 2303.0 91.09 159100.0 93.07 177200.0 95.02 198800.0 96.14 3580.0 97.06 289900.0 98.95 12220.0 101.05 17180.0 103.96 355.0 104.69 8520.0 105.37 22160.0 106.28 4271.0 107.07 389200.0 107.98 3480.0 109.08 5386000.0 110.99 167800.0 111.59 3110.0 113.08 2210000.0 115.19 17520.0 117.01 22610.0 119.1 122700.0 121.1 629700.0 122.06 4302.0 123.13 165700.0 125.22 43670.0 127.12 3340.0 131.05 35520.0 131.64 2674.0 133.1 145300.0 133.8 2501.0 135.15 1954000.0 137.17 48660.0 138.61 1457.0 139.13 58440.0 141.1 1014000.0 143.1 19450.0 144.16 2394.0 144.68 1988.0 145.26 43880.0 147.08 416400.0 149.14 236600.0 150.67 7121.0 151.28 8849.0 154.13 49320.0 155.15 33140.0 155.96 4768.0 157.14 103000.0 158.58 12080.0 159.11 64690.0 160.04 11450.0 161.13 235700.0 162.07 23380.0 163.11 143800.0 165.19 43610.0 166.06 4053.0 169.24 19570.0 171.53 3535.0 172.29 1443.0 173.12 222100.0 175.05 216900.0 176.17 14540.0 177.51 3133.0 181.07 53320.0 183.13 69870.0 184.34 29440.0 185.29 4951.0 185.98 4987.0 187.08 11340.0 187.61 1046.0 189.14 3191000.0 191.2 57810.0 195.27 11010.0 197.95 2907.0 198.59 12230.0 200.27 1818.0 201.13 853400.0 202.26 3581.0 203.17 102300.0 204.96 17190.0 207.24 34160.0 209.04 9933.0 213.13 4391.0 217.01 35490.0 217.66 1279.0 221.42 5802.0 222.91 5126.0 223.97 1513.0 224.88 6185.0 226.36 2979.0 227.16 374700.0 229.09 36360.0 229.93 180700.0 230.48 59290.0 231.27 5536.0 240.31 2722.0 242.0 3484.0 243.17 175600.0 244.47 28560.0 245.2 537900.0 246.63 18590.0 247.37 9757.0 250.51 3263.0 253.12 3094.0 257.01 10930.0 257.87 9334.0 260.49 3362.0 265.57 7949.0 269.49 13990.0 270.95 80890.0 271.64 3101.0 275.46 527.0 279.2 5490.0 281.14 2106000.0 283.38 9582.0 283.91 3048.0 286.77 11270.0 289.42 2879.0 295.42 9436.0 297.04 11680.0 299.12 914500.0 306.83 10140.0 307.65 2734.0 309.25 3448.0 313.16 4115.0 314.79 1107.0 325.17 127400.0 328.81 8414.0 343.11 227900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HK PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGE2 (LMFA03110003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-CLQOMRTCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HK SCANS=160 58.93 2450.0 66.98 18450.0 80.9 7462.0 84.72 2460.0 85.26 19070.0 86.76 1676.0 95.05 53080.0 104.63 17340.0 106.82 3759.0 107.45 8673.0 109.17 116200.0 112.7 3788.0 113.33 33920.0 114.91 1225.0 117.25 2097.0 118.06 1003.0 119.26 2691.0 120.07 2771.0 121.29 27310.0 123.14 5749.0 125.17 11320.0 135.01 58910.0 141.24 17550.0 141.92 1531.0 142.99 9519.0 144.64 5755.0 145.34 12030.0 147.03 4571.0 149.46 1300.0 154.74 651.0 158.69 1236.0 159.28 20230.0 159.8 9302.0 161.44 9995.0 163.02 86250.0 163.58 270.0 165.32 10110.0 171.2 8454.0 172.14 35980.0 173.09 27850.0 174.04 75520.0 174.99 309500.0 176.2 10550.0 177.04 6092.0 179.28 1891.0 183.53 1191.0 184.07 7280.0 184.93 32590.0 185.54 2427.0 186.31 8343.0 189.1 3727000.0 191.35 28490.0 192.31 2412.0 192.99 311.0 195.16 38050.0 197.02 16890.0 197.56 3461.0 198.84 4500.0 200.74 3563.0 204.32 24510.0 205.9 14190.0 206.4 40710.0 207.14 143000.0 209.06 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INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=JUBMLVBCKBUAQW-STWMVWSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HL SCANS=161 54.99 1505.0 57.05 22980.0 59.08 30830.0 61.24 6905.0 65.0 7935.0 67.12 62330.0 69.01 22280.0 72.89 4576.0 76.86 1349.0 81.17 46270.0 82.52 6982.0 83.21 36750.0 84.91 9263.0 85.5 539.0 88.65 766.0 89.41 3383.0 90.99 52270.0 93.01 178000.0 95.08 72340.0 97.07 1251000.0 99.22 33000.0 103.92 1409.0 105.12 75140.0 107.16 149900.0 108.22 4365.0 108.88 83880.0 109.51 1517.0 111.1 467900.0 113.24 75220.0 114.22 4536.0 114.97 9087.0 116.95 66780.0 117.52 10620.0 119.11 1235000.0 121.12 372700.0 123.07 44840.0 124.66 14690.0 125.19 156900.0 126.88 6147.0 128.81 3528.0 130.05 35500.0 131.03 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361.13 1185000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HM PEPMASS=361.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,8-DiHDPE (LMFA04000039) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=DPZIOENSPXELQY-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HM SCANS=162 52.81 1615.0 55.19 8362.0 56.62 7872.0 57.17 36970.0 57.98 278000.0 59.03 153000.0 60.85 11530.0 61.38 288.0 64.94 5977.0 66.91 26220.0 67.5 982.0 69.0 64470.0 69.5 3492.0 70.61 3506.0 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174300.0 164.92 32630.0 166.93 12810.0 167.46 1991.0 168.44 1539.0 171.07 2410000.0 172.22 5032.0 173.09 98030.0 173.61 1179.0 174.25 7061.0 175.03 122500.0 175.59 21540.0 176.41 4488.0 177.12 4995.0 179.05 16710.0 179.94 4079.0 183.03 92240.0 184.25 2584.0 185.74 4525.0 187.19 34520.0 189.15 3540000.0 190.78 6103.0 191.41 7248.0 195.62 10880.0 198.17 15530.0 199.05 14730.0 199.68 486.0 201.15 401500.0 203.17 65480.0 204.92 4034.0 206.04 400.0 206.87 30930.0 207.41 5316.0 209.15 25290.0 210.97 1299.0 212.09 11060.0 214.79 6987.0 215.55 1515.0 216.38 2612.0 217.17 112500.0 218.12 3527.0 219.12 199600.0 220.8 6142.0 221.43 15670.0 223.4 5523.0 224.3 7488.0 227.04 133200.0 227.66 30020.0 228.62 1361.0 229.24 25610.0 230.23 132900.0 231.27 4794.0 231.9 859.0 233.74 418.0 240.17 1582.0 241.06 4654.0 243.12 126300.0 244.66 14810.0 245.21 338100.0 246.22 1306.0 247.12 110700.0 248.05 25020.0 249.06 2384.0 253.35 25680.0 255.16 14370.0 258.32 4597.0 262.92 14480.0 263.45 3386.0 265.56 10480.0 269.09 11740.0 271.13 50680.0 274.19 12740.0 279.22 953.0 281.16 1135000.0 283.25 11110.0 287.19 12340.0 288.75 836.0 289.37 4341.0 290.76 11290.0 296.76 23230.0 297.35 14400.0 299.11 604100.0 305.63 3061.0 315.18 85220.0 317.15 49740.0 321.46 4299.0 323.26 3930.0 325.1 123800.0 333.39 2805.0 341.49 936.0 343.15 758000.0 346.57 4130.0 347.54 877.0 356.74 2914.0 359.3 2938.0 361.14 6012000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HN PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-7-HDoHE (LMFA04000025) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIAUX=OZXAIGIRPOOJTI-XJAVJPOHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HN SCANS=163 57.08 35990.0 58.98 103500.0 65.07 6957.0 67.13 53540.0 68.83 39710.0 70.87 8111.0 71.53 759.0 79.22 25020.0 80.95 12270.0 83.01 21060.0 84.53 4068.0 85.06 21940.0 88.64 1835.0 91.05 52600.0 93.04 325100.0 95.02 108100.0 97.1 595900.0 99.23 2260.0 101.18 12740.0 104.03 2990.0 105.21 45290.0 107.08 246800.0 109.07 106200.0 111.11 89390.0 113.11 1596000.0 115.05 14800.0 117.07 36670.0 119.09 273500.0 121.11 532900.0 122.55 453.0 123.27 29180.0 129.9 2917.0 131.01 78190.0 131.63 18610.0 132.32 4234.0 133.12 363400.0 134.02 5539.0 135.17 306200.0 137.11 50440.0 139.21 23120.0 141.12 4126000.0 143.03 92400.0 144.97 83210.0 145.52 21110.0 147.15 315500.0 149.14 320900.0 150.71 1879.0 151.26 7640.0 152.75 8786.0 155.09 21580.0 156.99 73770.0 157.54 34630.0 158.47 3005.0 159.08 108100.0 161.09 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2731.0 299.15 527600.0 300.31 4149.0 301.19 3734.0 304.94 5234.0 307.0 29500.0 314.89 16940.0 325.1 880100.0 326.47 5249.0 343.15 2242000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HO PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE (LMFA03080003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- INCHIAUX=DBWQSCSXHFNTMO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HO SCANS=164 53.08 611.0 57.0 42400.0 57.96 1980.0 58.94 133100.0 61.15 2691.0 63.07 6037.0 64.8 2402.0 65.43 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177.18 135200.0 179.08 976400.0 180.95 37610.0 183.05 10130.0 189.09 37640.0 189.85 1819.0 191.03 100500.0 191.69 7452.0 192.21 19000.0 193.08 43800.0 199.97 2891.0 203.16 586600.0 207.1 56130.0 207.64 3601.0 212.16 1054.0 214.48 5710.0 218.52 1047.0 219.1 40040.0 221.15 167400.0 223.16 12860.0 224.31 1234.0 227.23 3546.0 229.15 129800.0 232.39 4748.0 233.71 1985.0 238.34 1719.0 240.82 83.0 243.24 4241.0 244.99 11230.0 245.74 8005.0 246.66 1985.0 247.21 37190.0 255.53 4979.0 257.17 1393000.0 262.77 687.0 263.34 23290.0 264.98 2707.0 266.73 313.0 272.61 1354.0 273.16 24020.0 273.73 932.0 275.13 392600.0 276.32 817.0 283.18 46890.0 288.16 2464.0 289.0 2470.0 291.08 63930.0 294.72 4017.0 298.53 5281.0 301.09 683500.0 303.55 1505.0 317.35 2475.0 319.12 776800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HP PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-DCOIXEBESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HP SCANS=165 56.99 33280.0 59.04 361900.0 67.05 4541.0 69.02 62390.0 70.98 219600.0 73.32 548.0 79.99 1322.0 80.98 16440.0 82.55 3621.0 83.11 47670.0 85.02 10540.0 86.71 10670.0 87.41 3425.0 88.89 1339.0 90.54 2288.0 91.16 7666.0 92.79 6751.0 93.33 420.0 94.01 4070.0 94.71 18000.0 97.12 13840.0 98.05 8646.0 99.12 40830.0 100.92 23320.0 101.55 4867.0 102.73 2183.0 106.09 2672.0 106.94 6761.0 108.08 68850.0 109.03 84550.0 111.07 25920.0 111.76 2023.0 113.01 65990.0 115.06 7627000.0 118.8 8602.0 119.38 1960.0 120.15 4274.0 121.04 59370.0 121.73 3236.0 122.55 6344.0 123.3 15890.0 123.99 1592.0 125.17 31190.0 127.08 19760.0 129.01 375500.0 134.23 3096.0 135.89 411.0 136.8 1361.0 137.36 32370.0 139.35 11290.0 141.09 106300.0 143.87 5204.0 145.22 16450.0 146.3 6167.0 147.07 18130.0 148.11 7087.0 149.26 29870.0 151.18 47230.0 152.4 3007.0 153.16 103800.0 155.02 54730.0 155.63 9392.0 159.42 9928.0 160.21 4099.0 161.04 135800.0 161.73 18700.0 162.29 83580.0 163.07 50730.0 163.65 3344.0 167.11 78200.0 168.86 2769.0 172.28 3269.0 173.92 27030.0 175.11 156100.0 175.95 3860.0 177.06 121200.0 177.9 1724.0 178.49 2140.0 179.09 27350.0 180.09 5943.0 181.43 3316.0 183.2 5401.0 185.52 2502.0 187.51 1993.0 188.08 2273.0 189.89 19550.0 191.0 82160.0 191.52 6636.0 193.19 510400.0 195.15 4560.0 197.18 5164.0 199.82 3916.0 201.1 739700.0 203.09 166600.0 203.61 14640.0 205.1 83720.0 205.91 14190.0 207.32 3557.0 210.69 476.0 213.2 33880.0 214.36 4410.0 215.15 14980.0 217.11 143200.0 217.96 14170.0 219.16 1728000.0 223.83 2655.0 227.01 29590.0 229.12 72620.0 230.59 12930.0 231.33 28610.0 232.46 15910.0 233.29 15670.0 235.24 9052.0 238.97 440.0 242.08 17430.0 243.11 11210.0 244.25 11040.0 245.1 141700.0 247.15 1245000.0 253.18 16740.0 254.2 4337.0 255.14 1635000.0 256.86 11890.0 257.43 1679.0 258.41 620.0 261.0 79100.0 261.66 10810.0 263.14 633900.0 265.16 53040.0 269.97 1069.0 271.38 19960.0 273.13 3774000.0 275.23 10640.0 278.96 87480.0 279.54 2526.0 281.13 133000.0 284.61 6339.0 287.04 23740.0 289.12 228000.0 291.07 2338000.0 299.07 1837000.0 302.92 6868.0 305.53 4356.0 307.15 43130.0 309.08 4347000.0 314.96 27930.0 317.1 3321000.0 333.4 182.0 335.08 4468000.0 350.73 4021.0 353.12 28380000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HQ PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 INCHIAUX=CUJMXIQZWPZMNQ-XYYGWQPLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HQ SCANS=166 57.0345 350000.0 59.0137 160000.0 67.0552 41000.0 80.0266 30000.0 81.0345 88000.0 83.0501 61000.0 85.0658 24000.0 93.0345 36000.0 95.0501 54000.0 97.0657 28000.0 106.0424 71000.0 107.0501 54000.0 109.0658 680000.0 111.0815 60000.0 113.0971 1200000.0 121.0658 230000.0 123.0814 53000.0 125.0606 30000.0 133.0658 28000.0 135.0815 100000.0 137.0971 160000.0 147.0816 28000.0 149.0972 24000.0 157.1021 25000.0 161.0608 34000.0 161.0972 65000.0 162.1049 27000.0 163.1128 370000.0 173.0971 56000.0 175.1128 1100000.0 177.1286 22000.0 183.1026 32000.0 185.1184 44000.0 187.113 28000.0 189.092 27000.0 189.1284 45000.0 191.1441 340000.0 195.1027 52000.0 204.1156 280000.0 206.1312 200000.0 207.1027 330000.0 209.1183 64000.0 217.1235 140000.0 219.1026 110000.0 221.1183 64000.0 235.134 600000.0 235.1701 35000.0 271.2069 82000.0 289.2175 44000.0 315.1967 380000.0 333.2073 4300000.0 351.2174 25000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HR PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF3alpha-VI (LMFA03110351) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16-,17+,18+,19-/m0/s1 INCHIAUX=HWROLEQXRBQBTL-QHKWHNBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HR SCANS=167 56.99 5134.0 59.04 207500.0 61.06 1047.0 63.4 1747.0 65.16 5515.0 66.97 9236.0 68.89 42540.0 70.98 136100.0 79.13 24610.0 80.91 16430.0 83.01 47260.0 84.89 45840.0 85.61 5997.0 86.79 2661.0 87.36 1872.0 89.14 2525.0 91.11 30260.0 95.04 130900.0 97.25 18160.0 98.24 1288.0 99.21 519.0 101.15 4520.0 104.73 11310.0 105.47 1826.0 106.28 7505.0 107.23 21730.0 108.15 23290.0 108.93 34330.0 109.52 27390.0 110.99 11870.0 113.15 32210.0 115.09 3934000.0 116.92 8224.0 118.96 15780.0 119.56 4280.0 120.97 10160.0 123.12 24490.0 125.18 15600.0 129.1 282000.0 130.14 6619.0 131.33 11720.0 132.97 45360.0 134.11 46140.0 135.2 21370.0 136.84 27690.0 137.47 17680.0 139.38 2073.0 141.18 129100.0 143.56 2038.0 145.2 51940.0 146.78 2653.0 147.38 14590.0 148.12 2075.0 149.12 45740.0 149.69 5001.0 151.33 35630.0 153.17 31150.0 154.88 9232.0 156.92 44480.0 158.03 9782.0 158.97 12490.0 159.97 4288.0 160.54 1410.0 161.14 63770.0 161.84 4387.0 162.34 7438.0 162.9 41990.0 163.42 4945.0 164.19 1569.0 165.18 65500.0 167.0 17330.0 168.7 917.0 171.88 5110.0 173.08 199500.0 174.33 3735.0 175.05 149100.0 175.8 3836.0 176.3 19090.0 176.91 29490.0 177.46 6830.0 178.64 5555.0 180.52 7058.0 181.28 51870.0 182.46 5966.0 185.48 7577.0 186.21 3375.0 187.9 21330.0 189.11 60610.0 191.11 324900.0 192.93 11700.0 197.08 8634.0 199.12 376800.0 200.97 23660.0 201.66 11300.0 202.48 556.0 203.09 21720.0 204.82 11670.0 205.63 18080.0 206.39 12980.0 207.94 3616.0 208.44 2334.0 210.99 15820.0 213.1 17660.0 215.06 100500.0 217.18 702100.0 218.85 2007.0 221.64 2258.0 222.23 25900.0 228.47 8960.0 229.17 16590.0 230.39 6866.0 235.16 1702.0 238.34 10370.0 241.12 19530.0 242.65 15340.0 243.22 43950.0 243.93 4087.0 245.13 915800.0 250.58 13630.0 253.15 817900.0 256.66 13180.0 259.16 41670.0 260.61 4578.0 261.18 174200.0 263.29 4794.0 269.47 6062.0 271.15 1553000.0 276.79 14650.0 277.38 13010.0 279.06 78240.0 283.03 18560.0 284.75 2490.0 286.86 9844.0 289.02 838900.0 295.2 10280.0 297.08 498400.0 303.1 2820.0 305.38 3896.0 307.12 1340000.0 310.6 695.0 313.06 11270.0 315.11 749300.0 331.5 270.0 333.08 1282000.0 351.14 8429000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HS PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,15-DiHETE (LMFA03060109) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+ INCHIAUX=NNPWRKSGORGTIM-RCDCWWQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HS SCANS=168 54.9 5389.0 56.97 255900.0 58.98 84930.0 64.61 3097.0 65.2 21680.0 66.61 330.0 67.17 41710.0 69.09 75950.0 71.04 36460.0 72.92 4131.0 80.0 6750.0 81.04 229200.0 83.05 125400.0 85.08 66760.0 90.91 50830.0 93.0 265600.0 94.87 85560.0 95.53 9859.0 97.06 149000.0 99.12 116600.0 100.9 2341.0 101.4 6644.0 104.01 4368.0 105.11 48430.0 105.93 10360.0 107.06 246600.0 109.07 874600.0 111.08 1567000.0 113.1 2227000.0 115.02 2696.0 116.73 1727.0 117.25 1502.0 119.09 110000.0 121.07 170300.0 123.16 489400.0 125.11 398600.0 126.15 6443.0 127.11 2930000.0 129.25 12700.0 131.09 5551.0 133.11 50420.0 133.83 3115.0 134.35 84840.0 135.14 243100.0 135.91 13170.0 137.13 211700.0 139.11 497200.0 140.89 24780.0 141.51 5317.0 142.85 2867.0 143.66 486.0 145.24 39810.0 145.92 10850.0 147.09 174200.0 148.07 18820.0 149.12 188400.0 150.26 2522.0 151.23 255000.0 153.04 131800.0 155.11 3043000.0 159.13 42230.0 159.97 7530.0 161.13 142100.0 161.88 18210.0 163.17 1400000.0 165.07 145200.0 166.96 21490.0 169.06 550000.0 171.09 495300.0 172.22 477.0 173.14 422000.0 175.17 169800.0 175.97 15000.0 177.02 251300.0 178.25 11710.0 179.14 977900.0 180.68 31620.0 181.29 19970.0 184.63 2085.0 188.15 14600.0 188.95 80360.0 190.1 815900.0 191.08 1701000.0 193.08 783300.0 195.03 244700.0 195.86 4510.0 197.12 233400.0 199.03 10970.0 201.03 30520.0 202.2 6447.0 203.12 104500.0 203.92 3685.0 205.06 153300.0 205.78 17700.0 206.95 62980.0 208.15 2980000.0 209.41 3874.0 212.83 3556.0 213.47 1152.0 217.16 535900.0 219.11 372800.0 221.07 1272000.0 222.48 6243.0 223.01 51620.0 223.53 2085.0 229.59 527.0 232.41 6591.0 233.11 4947.0 233.62 2002.0 235.11 2044000.0 239.08 35850.0 239.65 4144.0 241.42 13260.0 243.14 9870.0 244.25 624.0 245.15 76710.0 247.1 92680.0 248.56 1794.0 252.94 13150.0 253.48 4251.0 255.27 176400.0 257.38 35900.0 259.2 21870.0 261.0 18450.0 262.56 5844.0 263.18 30890.0 264.21 32240.0 265.13 23400.0 267.48 7482.0 271.07 30010.0 273.19 1815000.0 274.43 6556.0 275.63 7058.0 279.28 7437.0 280.99 5556.0 289.24 38210.0 291.14 674800.0 293.4 7700.0 296.58 563.0 299.11 361100.0 299.66 11170.0 301.31 4902.0 302.74 1439.0 304.9 13760.0 307.1 48340.0 307.85 2291.0 314.48 383.0 317.14 3924000.0 322.92 3745.0 333.36 999.0 335.13 5995000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HT PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,9-DiHETE (LMFA03060076) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=NXFSSCYFERVGJQ-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HT SCANS=169 53.07 1460.0 54.93 9911.0 56.86 40380.0 57.72 157800.0 58.33 73600.0 59.02 179900.0 61.05 49970.0 66.61 1075.0 67.17 39200.0 69.09 437800.0 71.03 202400.0 71.78 8707.0 73.05 2236000.0 79.82 5857.0 80.98 52790.0 83.05 130500.0 83.58 11510.0 84.99 130700.0 86.99 70970.0 87.54 2653.0 90.84 8280.0 91.35 2722.0 93.06 89820.0 95.04 183700.0 97.03 50360.0 98.77 56780.0 99.46 14610.0 105.12 113200.0 107.07 96300.0 108.29 7018.0 109.06 323200.0 110.07 311.0 111.1 4608000.0 112.35 3848.0 113.16 412800.0 114.84 8786.0 115.48 2717.0 116.77 7161.0 117.35 8789.0 121.22 719700.0 123.11 3496000.0 125.01 202900.0 127.13 8376000.0 128.95 31640.0 129.48 1659.0 130.4 1340.0 132.83 26220.0 133.42 15810.0 135.16 282200.0 137.05 112200.0 137.62 27170.0 138.18 2802.0 139.13 1250000.0 140.17 4342.0 141.12 3125000.0 144.89 1207.0 145.89 6387.0 147.13 31260.0 147.66 264.0 149.15 3049000.0 150.27 20360.0 151.2 42070.0 155.08 3359000.0 157.08 1429000.0 158.39 2457.0 160.1 912.0 161.19 755700.0 162.22 1842.0 163.25 268400.0 165.17 31350.0 167.04 1141000.0 167.92 10170.0 168.85 5673.0 169.49 7404.0 170.94 115300.0 171.49 1780.0 172.44 17250.0 175.13 33770.0 177.07 322900.0 178.09 5702.0 179.18 485600.0 181.19 2900.0 183.15 44140.0 183.9 3523.0 185.06 7518000.0 187.83 7247.0 188.97 224400.0 190.16 508800.0 191.26 981.0 195.04 81160.0 195.57 4571.0 196.24 3830.0 197.11 52560.0 199.24 5334.0 201.08 218400.0 203.51 28070.0 204.94 47660.0 205.5 7360.0 207.09 242000.0 207.98 3924.0 212.07 506.0 213.34 15050.0 216.67 3045.0 217.33 15530.0 219.21 74670.0 221.17 23330.0 221.75 3180.0 223.23 47420.0 229.1 18050.0 236.35 8698.0 239.19 6991.0 240.5 7433.0 241.23 1208.0 243.25 12040.0 245.18 24700.0 250.53 504.0 253.48 576.0 255.15 1718000.0 261.64 7058.0 262.15 305.0 263.48 5824.0 265.9 4671.0 271.2 41020.0 273.11 703100.0 277.13 3806.0 281.09 13540.0 287.54 732.0 289.17 126900.0 290.23 4171.0 291.07 7583.0 291.76 2244.0 299.07 622800.0 299.72 9705.0 317.13 2751000.0 333.0 9508.0 335.12 10670000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HU PEPMASS=337.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-DiHETrE (LMFA03050006) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- INCHIAUX=DCJBINATHQHPKO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HU SCANS=170 55.33 3704.0 56.68 20760.0 57.21 3668.0 57.95 224900.0 59.08 149900.0 60.94 14030.0 61.45 999.0 65.35 3904.0 66.77 15640.0 67.43 506.0 69.01 389900.0 71.04 130500.0 72.12 537.0 73.04 1762000.0 76.94 849.0 79.9 15670.0 80.74 1467.0 81.67 21360.0 83.1 141900.0 84.07 14500.0 84.66 28450.0 85.28 81220.0 87.02 50760.0 91.23 20200.0 95.09 107300.0 96.65 2342.0 97.24 7538.0 98.59 7643.0 99.25 42770.0 100.8 3178.0 101.45 5234.0 105.1 71780.0 105.83 13650.0 107.12 51780.0 108.53 9995.0 109.11 209700.0 111.09 3665000.0 113.08 369700.0 114.79 1751.0 119.87 2106.0 121.02 68050.0 123.11 3134000.0 125.04 99810.0 127.12 7373000.0 128.93 30310.0 129.45 4278.0 134.02 5513.0 135.05 19790.0 137.09 142100.0 138.24 8574.0 139.1 886900.0 140.19 9456.0 141.13 2850000.0 147.5 412.0 149.12 96430.0 149.74 968.0 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306.91 3222.0 307.45 1231.0 317.58 7624.0 319.1 5124000.0 334.71 6026.0 335.22 1995.0 337.15 16990000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000HV PEPMASS=438.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTE4 (LMFA03020002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 INCHIAUX=OTZRAYGBFWZKMX-FRFVZSDQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000HV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000HV SCANS=171 54.87 425.0 58.79 10970.0 63.12 2306.0 69.31 1391.0 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313.21 4252.0 314.84 24570.0 315.43 12750.0 317.15 904600.0 335.09 934700.0 353.13 32680000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000I2 PEPMASS=332.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,12,13-TriHOME-[13C]3 (LMFA02000490) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[13C@H](O)[13C@@H](O)/[13CH]=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1/i14+1,16+1,17+1 INCHIAUX=MDIUMSLCYIJBQC-PCDBWTEISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000I2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000I2 SCANS=181 57.54 5071.0 59.06 3876.0 69.39 4533.0 85.09 3607.0 87.32 896.0 97.07 8174.0 98.81 3864.0 100.06 41510.0 101.13 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SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HODE (LMFA02000151) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIAUX=NPDSHTNEKLQQIJ-ZJHFMPGASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000I5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000I5 SCANS=184 56.53 2044.0 57.1 10850.0 58.95 65090.0 64.77 181.0 67.23 1906.0 69.46 4795.0 70.99 11190.0 75.32 3061.0 78.79 2760.0 79.34 1230.0 79.96 4156.0 80.87 4881.0 81.94 306.0 83.01 38190.0 85.86 2172.0 87.16 4249.0 93.14 2305.0 103.03 2711.0 109.06 2468.0 110.61 1316.0 111.17 5236.0 112.22 1841.0 113.5 3948.0 114.09 248.0 117.06 8034.0 123.17 471300.0 125.14 175800.0 133.35 1951.0 134.45 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SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=tetranor-PGJM (LMFA03010247) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCCC(=O)CC[C@H]1C(=O)C=C[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-8-13-11(5-9-14(13)18)6-10-16(21)22/h5,9,11,13H,1-4,6-8,10H2,(H,19,20)(H,21,22)/t11-,13-/m1/s1 INCHIAUX=KPFBKANRLYZJQP-DGCLKSJQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000I6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000I6 SCANS=185 55.36 1111.0 57.03 99430.0 57.83 830.0 58.98 83860.0 62.68 580.0 70.94 71460.0 76.97 1672.0 78.74 1386.0 79.77 16700.0 81.09 128700.0 82.98 1522000.0 84.88 4953.0 91.41 469.0 92.91 19800.0 94.18 1485.0 94.95 25330.0 95.45 5150.0 97.12 16760.0 99.04 221500.0 101.01 446900.0 106.9 49180.0 107.42 1691.0 109.04 5725000.0 111.06 127200.0 112.74 2884.0 113.36 8632.0 114.78 1619.0 118.94 1011.0 119.56 3517.0 121.1 785000.0 123.18 2702.0 125.04 1448000.0 127.15 9215.0 129.65 1190.0 132.62 1888.0 133.19 14930.0 135.05 496500.0 137.05 507100.0 141.31 6260.0 143.05 9219000.0 144.96 186400.0 147.11 34280.0 148.44 733.0 149.05 2879.0 150.79 640.0 152.99 1225000.0 155.03 7933000.0 156.6 972.0 157.95 2113.0 159.04 4011.0 159.86 3085.0 161.05 43590.0 162.98 811700.0 163.96 3770.0 165.03 102800.0 167.03 3706.0 171.2 13360.0 172.81 16000.0 173.95 6067.0 175.75 1099.0 177.44 4297.0 178.8 6827.0 181.06 130100.0 182.56 353.0 185.04 35100.0 185.87 1907.0 186.82 5282.0 188.26 2350.0 188.84 15520.0 189.53 2734.0 191.46 2235.0 192.08 16800.0 194.92 6099.0 199.1 10970.0 200.95 43670.0 203.08 496000.0 207.06 163200.0 209.15 10290.0 210.93 43810.0 214.07 2495.0 217.96 1299.0 219.01 11200.0 220.5 2034.0 221.2 12130.0 223.01 2408.0 226.98 18870.0 229.03 538800.0 231.14 18340.0 232.06 1293.0 233.25 2476.0 237.23 7333.0 238.64 1341.0 242.77 3416.0 245.05 219000.0 247.03 2449000.0 252.91 8255.0 255.05 32810.0 262.68 2076.0 265.06 151200.0 266.92 773.0 272.99 271700.0 281.09 7884.0 289.45 310.0 290.95 692900.0 293.08 6419.0 309.0 5137000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000I7 PEPMASS=307.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-L1-PhytoP (LMFA02030005) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC1=C(/C=C/[C@@H](O)CCCCCCCC(=O)O)CCC1=O INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=KXMANOZDITZERP-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000I7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000I7 SCANS=186 56.8 242800.0 58.65 26590.0 60.89 472.0 66.83 19210.0 68.74 61270.0 70.84 39490.0 72.9 5763.0 79.81 267500.0 80.87 118200.0 82.08 2235.0 82.7 46190.0 83.23 431.0 84.84 1483000.0 90.04 721.0 90.85 46430.0 92.82 5383.0 93.79 2912.0 94.86 98410.0 96.86 106100.0 99.06 7032.0 105.88 99820.0 106.45 2236.0 107.12 13490.0 108.92 11950000.0 112.85 74640.0 114.96 6464.0 116.54 1641.0 119.01 35150.0 119.85 6797.0 120.99 1446000.0 122.99 1635000.0 124.99 872200.0 126.87 22370.0 127.52 2748.0 128.05 6846.0 131.12 7273.0 133.18 3490.0 134.02 7652.0 135.0 1969000.0 136.39 6491.0 137.02 140300.0 139.06 77450.0 141.03 1779000.0 142.57 11520.0 143.35 1891.0 145.15 7603.0 145.94 49900.0 146.65 12580.0 147.44 6242.0 148.13 1389.0 148.95 195600.0 150.96 74750.0 152.49 1687.0 153.06 174600.0 155.17 872.0 157.0 32340.0 158.83 19460.0 159.95 7598.0 160.71 6292.0 161.76 3896.0 162.82 319400.0 163.9 1892000.0 165.22 94390.0 167.05 84090.0 168.71 7731.0 169.5 3715.0 170.96 1800000.0 172.87 29730.0 176.97 968600.0 178.02 15400.0 179.02 80070.0 180.99 91540.0 182.59 7459.0 184.95 108400000.0 186.94 3215.0 187.58 8688.0 188.77 4255.0 189.38 2020.0 191.12 254000.0 192.74 7584.0 195.23 9793.0 196.96 21630000.0 200.89 100.0 201.43 645.0 202.93 207300.0 206.28 6350.0 207.03 10670.0 208.98 4295000.0 212.7 3167.0 213.23 6946.0 215.72 10710.0 216.97 35000.0 219.02 115000.0 219.78 3595.0 220.97 8353000.0 222.73 5998.0 224.86 31250.0 225.47 8561.0 227.35 9280.0 229.45 2631.0 232.74 3156.0 234.14 272800.0 234.98 151300.0 237.01 43330.0 241.72 4156.0 242.51 1992.0 245.05 1445000.0 247.38 4213.0 248.54 4012.0 250.92 9408.0 251.51 3313.0 252.52 9556.0 253.3 1377.0 256.97 1913.0 258.42 1787.0 258.94 11650.0 259.91 4237.0 260.92 72300.0 261.44 2292.0 262.71 47810.0 263.27 71840.0 264.42 6463.0 265.22 23550.0 266.3 4636.0 268.73 3643.0 269.24 2853.0 270.98 366800.0 272.71 33380.0 273.26 14160.0 274.21 834.0 275.66 1187.0 276.72 4615.0 277.94 442700.0 279.37 2716.0 286.37 6236.0 286.9 118000.0 288.97 20920000.0 304.98 6495.0 306.97 68690000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000I8 PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LMFA02000393 (LMFA02000393) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(=O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,17,20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7- INCHIAUX=NJAYHLDXCVDTEV-ZJSQCTGTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000I8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000I8 SCANS=187 53.44 1334.0 54.56 4250.0 55.24 7521.0 57.01 216800.0 57.96 70900.0 58.92 76020.0 60.68 2454.0 61.18 631.0 63.41 1955.0 65.13 4865.0 67.09 10460.0 68.89 33090.0 71.06 127100.0 72.09 13840.0 73.07 191000.0 76.8 548.0 79.55 1057.0 80.09 29580.0 81.05 73470.0 82.05 2881.0 83.04 302600.0 84.04 14780.0 84.93 50380.0 85.48 2687.0 87.01 47880.0 88.81 3452.0 91.15 2336.0 93.14 52330.0 94.15 4091.0 95.02 254900.0 95.89 4751.0 97.03 918800.0 98.23 27020.0 99.19 24810.0 100.11 1986.0 105.82 16770.0 106.55 19910.0 107.24 61880.0 109.01 100900.0 109.98 15650.0 110.76 33370.0 111.51 19520.0 112.55 11420.0 113.26 23920.0 115.32 4168.0 116.55 3615.0 117.3 2934.0 119.02 9415.0 121.09 238700.0 122.05 14560.0 123.02 584700.0 125.09 2449000.0 127.09 958400.0 130.26 335.0 133.1 18120.0 134.3 17570.0 135.12 172900.0 137.08 627700.0 139.05 378400.0 141.09 778200.0 142.4 16950.0 143.13 151800.0 146.24 1348.0 147.14 36610.0 148.09 11930.0 149.02 87230.0 150.09 4202.0 151.08 241300.0 153.04 1338000.0 155.08 876200.0 156.63 9288.0 157.15 77840.0 157.84 1609.0 158.6 8022.0 159.58 1945.0 162.13 11560.0 162.99 85950.0 165.04 469800.0 166.14 21920.0 167.13 203100.0 168.03 24810.0 169.07 291500.0 170.01 2962.0 171.04 2430000.0 173.12 37010.0 174.36 3458.0 175.9 49560.0 177.02 107500.0 178.99 181300.0 179.9 88340.0 180.93 181200.0 181.58 34980.0 183.08 325500.0 185.05 300700.0 185.95 2628.0 187.19 7463.0 188.22 1590.0 190.23 19530.0 191.07 59810.0 192.02 28940.0 192.99 122800.0 193.91 32820.0 195.0 137900.0 195.57 13860.0 196.09 3128.0 196.99 211500.0 199.03 931100.0 199.95 228600.0 200.97 1721000.0 203.05 17940.0 204.32 9969.0 206.1 5260.0 208.1 38680.0 209.14 63910.0 210.41 821.0 211.05 48970.0 213.08 316000.0 215.1 115500.0 216.15 2911.0 217.32 46030.0 218.32 10420.0 219.1 86410.0 219.99 6963.0 222.89 33190.0 225.59 4617.0 226.29 27980.0 227.09 30170.0 230.55 7524.0 231.3 6015.0 232.15 3503.0 233.74 4023.0 235.02 28980.0 235.52 819.0 237.23 11230.0 238.76 200.0 243.11 3481.0 243.81 2259.0 244.42 7195.0 245.02 74280.0 245.54 9064.0 247.11 525100.0 250.32 531.0 250.9 5761.0 253.18 19600.0 254.88 30340.0 259.18 727.0 261.12 21870.0 263.04 418400.0 265.11 7711.0 266.65 2835.0 267.33 4016.0 271.09 8398.0 273.04 500900.0 274.75 6416.0 276.7 3324.0 279.08 28220.0 281.05 207900.0 288.83 129.0 289.59 6569.0 291.08 914700.0 307.3 2177.0 309.08 721500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000I9 PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-hydroxy-10-oxo-12Z-octadecenoic acid (LMFA02000009) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,17,20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- INCHIAUX=KUSHOISAFGTTRU-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000I9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000I9 SCANS=188 55.06 10710.0 56.96 101200.0 58.01 1109.0 58.95 62780.0 61.22 5062.0 65.18 1253.0 66.77 9964.0 69.08 21990.0 70.99 77580.0 71.99 15920.0 72.93 23220.0 73.48 265.0 75.07 511.0 78.95 987.0 79.46 3262.0 80.74 24810.0 81.36 13810.0 82.89 33640.0 83.84 11680.0 84.58 691.0 85.14 23330.0 86.67 778.0 87.19 425.0 91.93 3441.0 93.31 438.0 94.12 1381.0 94.87 40330.0 97.07 519700.0 98.28 33600.0 100.6 255.0 101.3 1582.0 102.7 7639.0 106.03 4598.0 106.92 7373.0 107.73 7706.0 109.05 29120.0 109.8 3442.0 112.2 908.0 115.1 4884.0 116.16 842.0 117.54 4224.0 119.26 2274.0 121.88 5778.0 123.1 374500.0 125.1 1823000.0 127.05 116500.0 132.95 3346.0 133.82 2985.0 135.08 92210.0 137.04 103300.0 137.58 3039.0 139.15 603900.0 141.1 1191000.0 143.04 205200.0 148.14 3199.0 149.07 42600.0 150.27 910.0 151.13 74200.0 152.02 2391.0 153.08 991100.0 155.07 1213000.0 157.14 461600.0 161.68 2766.0 162.57 4739.0 163.22 29220.0 164.82 20270.0 165.55 4352.0 167.16 63730.0 167.89 2640.0 169.1 318100.0 170.06 12910.0 171.07 1300000.0 175.91 22330.0 177.22 3716.0 178.05 2260.0 179.02 6874.0 180.07 90310.0 181.12 385800.0 182.21 9606.0 183.08 218500.0 184.98 224100.0 186.96 79.0 190.1 3689.0 190.67 719.0 191.18 6403.0 192.26 4566.0 193.04 17740.0 193.62 3715.0 195.01 90100.0 196.21 17450.0 196.98 37570.0 199.03 139900.0 200.09 603300.0 200.89 19700.0 201.65 4897.0 205.88 3568.0 206.62 1767.0 207.12 10230.0 208.5 33470.0 209.41 317.0 211.07 29680.0 211.58 2453.0 215.43 572.0 218.97 8297.0 219.5 2876.0 220.08 1110.0 221.29 99400.0 222.94 3032.0 225.02 2308.0 227.38 2037.0 231.48 7097.0 232.39 1722.0 232.97 1948.0 237.15 110200.0 239.1 168500.0 240.68 4018.0 244.59 4147.0 246.09 3562.0 247.2 69980.0 249.16 696100.0 254.82 233.0 257.25 35270.0 262.62 2439.0 263.36 4584.0 265.11 774100.0 267.14 284900.0 272.75 695.0 273.33 424.0 275.15 561300.0 281.02 50350.0 281.56 2232.0 282.99 134300.0 283.54 5773.0 284.65 5599.0 288.55 1785.0 293.12 1660000.0 309.05 9536.0 311.1 1626000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IA PEPMASS=381.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-7-F2t-dihomo-IsoP (LMFA03110284) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=QILWIJCKQCKOMR-SJTLIEJCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IA SCANS=189 71.3 1580.0 79.32 4271.0 80.94 1887.0 82.59 1581.0 83.12 7944.0 88.91 3196.0 91.23 3951.0 95.53 311.0 97.08 54220.0 109.03 2634.0 120.94 6556.0 122.72 5850.0 125.4 26820.0 135.07 5615.0 136.99 3604.0 138.94 523.0 140.98 14540.0 143.12 851900.0 144.99 1030.0 151.28 4033.0 155.36 1286.0 156.85 25470.0 157.43 6291.0 163.34 277.0 167.29 5262.0 171.83 3135.0 177.24 21400.0 179.08 16840.0 180.86 27050.0 181.47 11510.0 186.7 3653.0 193.06 26750.0 195.1 6137.0 201.1 116600.0 202.74 1062.0 203.3 32560.0 204.61 1460.0 207.24 20160.0 208.03 592.0 212.08 717.0 219.22 100000.0 220.13 7037.0 220.8 2077.0 221.75 12360.0 229.21 2431.0 230.72 778.0 233.97 1390.0 235.08 8928.0 244.57 838.0 245.59 1710.0 247.05 21060.0 257.44 1871.0 259.98 5216.0 267.41 4196.0 271.52 5222.0 283.28 94460.0 284.72 2990.0 289.1 9348.0 289.91 5416.0 291.12 38810.0 291.64 4228.0 297.63 894.0 301.12 36180.0 303.22 8579.0 309.08 12890.0 310.5 4211.0 313.26 1613.0 314.8 5131.0 317.67 2674.0 319.16 196000.0 323.14 2556.0 327.16 570500.0 328.92 2498.0 334.73 1879.0 335.54 1147.0 337.13 424200.0 338.59 2474.0 342.53 7188.0 343.13 2749.0 345.11 355800.0 350.76 3985.0 361.33 387.0 363.13 805000.0 365.03 1762.0 381.14 3219000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IB PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Hepoxilin B3 (LMFA03090003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1O[C@H]1C(O)/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17?,18-,20-/m0/s1 INCHIAUX=DWNBPRRXEVJMPO-RNGYDEEPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IB SCANS=190 56.59 510.0 57.1 9318.0 58.27 3042.0 59.0 19170.0 67.16 8209.0 69.2 30940.0 71.01 37480.0 73.03 35160.0 80.95 19710.0 81.6 2620.0 82.22 636.0 83.06 33870.0 84.99 28030.0 90.94 7369.0 92.62 8821.0 93.23 27420.0 95.14 52570.0 97.2 54470.0 98.89 1405.0 104.99 18220.0 106.99 120200.0 108.04 59070.0 109.11 16000.0 109.88 1422.0 111.27 565.0 113.13 8498.0 117.28 8337.0 118.63 4153.0 119.15 10030.0 120.63 5673.0 121.19 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USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IC SCANS=192 53.63 333.0 55.19 4288.0 57.08 158900.0 59.02 1306000.0 60.69 1162.0 65.13 2992.0 67.06 20990.0 68.96 144900.0 71.04 1786000.0 78.89 3665.0 79.95 11940.0 81.13 241700.0 83.11 156000.0 84.98 138800.0 86.79 18000.0 90.65 5997.0 91.48 1723.0 92.94 60780.0 93.46 6806.0 94.0 1031.0 95.01 209200.0 96.85 34340.0 105.13 86280.0 105.91 3281.0 106.98 34930.0 107.99 8982.0 109.11 339600.0 110.23 3255.0 111.01 245600.0 113.09 229400.0 115.15 144000.0 116.69 5346.0 118.86 6472.0 119.97 4173.0 120.76 8716.0 121.41 15820.0 123.1 1476000.0 124.6 3813.0 125.27 4116.0 127.03 2999.0 129.12 609500.0 133.14 270200.0 135.18 566300.0 137.24 37210.0 139.14 24890.0 140.6 10380.0 141.12 163400.0 142.14 2036.0 145.19 378.0 146.77 5711.0 148.15 20340.0 149.1 28260.0 151.12 2115000.0 152.88 74670.0 153.41 1922.0 154.28 2737.0 155.18 397800.0 159.11 159200.0 163.25 1052.0 165.29 12690.0 168.53 6626.0 170.57 2763.0 175.68 1335.0 177.08 840400.0 177.92 523.0 179.12 47690.0 181.05 404500.0 189.16 16130.0 190.63 3544.0 191.18 6364.0 195.07 9239000.0 197.76 5951.0 203.2 12460.0 205.17 1129000.0 206.57 3800.0 207.17 53240.0 207.76 2771.0 210.98 11070.0 212.64 3664.0 219.34 23040.0 219.9 4543.0 220.61 3742.0 221.28 8435.0 223.06 9952.0 226.99 2522.0 228.64 4765.0 229.87 779.0 231.22 42620.0 233.48 10010.0 236.0 4669.0 239.08 7833.0 240.51 1332.0 241.13 3051.0 244.8 15400.0 247.19 580900.0 250.74 4634.0 257.15 314200.0 259.14 212900.0 260.54 698.0 263.42 6132.0 265.12 83320.0 273.0 49300.0 275.23 1236000.0 281.5 712.0 283.13 6711.0 285.02 2153.0 293.28 76090.0 294.96 3368.0 301.16 379400.0 303.46 2724.0 309.63 7663.0 319.13 6104000.0 337.14 5652000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ID PEPMASS=335.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4 (LMFA03020001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-AMOLWHMGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ID USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ID SCANS=193 52.72 3365.0 54.68 3892.0 56.99 118200.0 59.01 1601000.0 64.64 3832.0 65.18 4067.0 67.08 15220.0 69.1 306300.0 71.06 1931000.0 73.02 11920.0 77.14 287.0 79.98 11750.0 81.02 305500.0 82.15 5964.0 82.95 159400.0 84.62 21040.0 85.13 85200.0 87.04 1623.0 90.64 13090.0 91.25 39120.0 93.04 234000.0 95.09 221900.0 96.91 21430.0 97.54 3662.0 104.97 68150.0 105.56 2837.0 106.24 11010.0 107.1 144700.0 108.08 20090.0 109.09 999200.0 111.1 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263500.0 206.23 53050.0 207.6 1481.0 208.23 805.0 211.56 941.0 213.32 10860.0 215.37 9423.0 217.39 5318.0 219.3 52650.0 220.53 3695.0 222.19 3942.0 223.32 2888.0 225.32 18220.0 226.83 8889.0 228.54 4770.0 229.1 3626.0 230.0 14400.0 232.18 17290.0 234.9 10430.0 239.02 72420.0 245.1 256700.0 250.15 3909.0 255.16 296400.0 255.96 4187.0 257.18 111400.0 258.81 8395.0 260.97 1544.0 263.04 34230.0 265.41 58070.0 270.65 4407.0 271.24 16560.0 273.17 1030000.0 275.48 4971.0 277.44 3935.0 279.17 5009.0 288.79 3414.0 293.22 1097.0 296.88 11500.0 297.95 3183.0 299.12 319500.0 301.06 6803.0 302.77 4446.0 317.1 2934000.0 333.24 2095.0 335.14 4554000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IE PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB5 (LMFA03020010) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=BISQPGCQOHLHQK-HDNPQISLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IE SCANS=194 57.02 81580.0 59.04 1276000.0 60.48 2413.0 63.41 3917.0 65.12 48900.0 67.02 17970.0 69.09 294800.0 71.06 1457000.0 72.99 3159.0 77.36 4103.0 79.04 4049.0 80.03 2770.0 81.07 246400.0 82.06 1512.0 83.06 153200.0 84.58 3279.0 85.11 109900.0 91.1 34850.0 93.04 232400.0 95.04 208000.0 97.09 20400.0 101.27 1288.0 104.97 106900.0 105.77 6989.0 107.14 143800.0 108.17 5055.0 109.11 738100.0 110.22 3457.0 111.02 327100.0 113.1 227200.0 113.75 1490.0 114.57 423.0 115.12 60330.0 118.65 3875.0 119.23 37020.0 120.15 205.0 121.14 140100.0 123.13 1280000.0 124.36 9290.0 125.1 18770.0 126.73 4012.0 127.37 237.0 128.05 926.0 129.04 1983000.0 132.28 1633.0 133.15 341300.0 134.15 16210.0 135.12 670100.0 136.66 13550.0 137.29 88650.0 139.49 2823.0 141.14 197400.0 142.14 34500.0 143.53 4997.0 144.09 1713.0 145.12 2745.0 146.22 11610.0 147.15 550400.0 148.06 1914.0 149.06 105500.0 151.11 1682000.0 153.12 338700.0 155.09 481300.0 156.41 3321.0 157.99 363.0 158.55 2649.0 159.05 97700.0 160.01 16070.0 161.13 1249000.0 163.11 141200.0 164.23 3094.0 164.98 31110.0 166.96 165300.0 167.6 7075.0 168.11 112100.0 171.95 417.0 173.15 456100.0 174.12 9612.0 174.67 44940.0 175.7 67930.0 177.07 612200.0 179.07 437100.0 179.95 1144.0 181.03 809200.0 183.48 3173.0 185.23 4918.0 186.63 8016.0 191.14 7598.0 192.84 13660.0 193.86 21170.0 195.07 6742000.0 199.3 12830.0 200.15 689.0 201.19 581700.0 202.11 2565.0 203.07 67040.0 203.61 2045.0 205.08 423100.0 206.12 51270.0 211.33 11220.0 212.5 3590.0 216.86 19000.0 219.17 15270.0 219.96 59420.0 220.47 2276.0 222.24 945.0 223.08 41680.0 224.0 4594.0 224.67 16400.0 225.34 4214.0 227.61 9284.0 231.46 7319.0 235.16 2315.0 238.69 4402.0 239.38 4177.0 240.68 6961.0 241.24 4704.0 243.08 54060.0 245.88 20580.0 246.66 4960.0 247.39 1887.0 253.09 150000.0 254.41 3744.0 255.1 19910.0 257.0 9887.0 257.85 2801.0 261.21 20440.0 269.49 1203.0 271.07 514300.0 271.65 17560.0 272.54 19.0 274.68 2922.0 276.98 951.0 279.47 269.0 282.91 1413.0 288.67 20170.0 289.39 19590.0 292.52 11170.0 295.19 6249.0 296.99 124400.0 298.22 1643.0 308.91 2518.0 313.51 10060.0 315.08 847900.0 317.76 11810.0 331.13 767.0 333.12 1575000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IF PEPMASS=624.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTC4 (LMFA03020003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 INCHIAUX=GWNVDXQDILPJIG-NXOLIXFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IF SCANS=195 65.71 4990.0 73.87 7784.0 86.11 27800.0 96.83 1036.0 99.14 9953.0 114.63 649.0 115.25 11610.0 116.07 4360.0 125.31 1437.0 125.81 6370.0 127.58 838.0 128.13 227800.0 135.26 2599.0 143.09 312000.0 146.11 61230.0 153.33 21160.0 155.39 1280.0 160.15 23610.0 167.12 12930.0 168.85 3736.0 170.77 31660.0 177.07 84990.0 178.93 191300.0 179.46 29020.0 180.96 1124.0 183.87 374.0 184.83 12340.0 192.35 12170.0 197.01 30370.0 197.58 327.0 209.95 152900.0 210.62 14390.0 228.11 19880.0 229.32 1713.0 231.89 6774.0 234.85 460.0 236.37 17200.0 253.99 1776000.0 258.49 6509.0 259.29 1346.0 272.01 4009000.0 288.0 220600.0 304.8 2105.0 305.98 918400.0 307.54 5224.0 311.05 1191.0 331.86 10230.0 333.38 18410.0 337.81 14720.0 339.34 19700.0 351.01 108900.0 379.26 17310.0 389.51 3788.0 415.9 4098.0 433.27 18830.0 434.57 3755.0 435.88 10530.0 437.83 927.0 455.74 7913.0 462.16 7671.0 474.58 1878.0 475.55 8353.0 476.76 103000.0 477.28 6918.0 489.72 32120.0 490.33 4649.0 494.88 426600.0 507.98 181600.0 525.7 5623.0 530.51 3972.0 531.27 5985.0 539.51 11430.0 548.77 5493.0 567.02 5655.0 588.02 165200.0 604.11 16570.0 605.98 1660000.0 623.96 20920000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IG PEPMASS=495.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTD4 (LMFA03020006) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 INCHIAUX=YEESKJGWJFYOOK-IJHYULJSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IG SCANS=196 57.95 27350.0 59.23 773.0 72.48 802.0 74.1 78770.0 81.77 5044.0 82.81 2337.0 83.43 1721.0 84.71 672.0 86.12 1008.0 96.78 6186.0 97.32 18140.0 99.05 283300.0 100.19 5255.0 101.4 1192.0 111.03 14140.0 115.05 197600.0 115.64 3104.0 122.95 6446.0 129.04 10450.0 131.12 4459.0 133.09 4388.0 137.42 3649.0 140.62 4512.0 141.38 4253.0 143.12 3167000.0 149.65 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB1 (LMFA03030008) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=JSDWWNLTJCCSAV-VZBVYBAISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IH SCANS=197 68.97 7315.0 87.3 6166.0 92.97 663.0 95.03 2955.0 110.97 5916.0 116.69 6146.0 117.21 1884.0 134.15 672.0 138.75 6208.0 146.88 2738.0 149.27 7710.0 150.95 799.0 155.17 30580.0 156.97 2746.0 162.78 3025.0 167.42 2605.0 169.11 38230.0 171.08 20750000.0 179.46 11400.0 180.76 6135.0 185.08 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DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=IXAQOQZEOGMIQS-SSQFXEBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000II USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000II SCANS=198 57.0 11220.0 58.01 59.0 59.03 355200.0 60.92 5854.0 61.46 940.0 65.03 14370.0 67.48 3751.0 69.01 126000.0 71.05 87380.0 72.3 18710.0 73.2 15540.0 78.8 5908.0 79.3 1581.0 80.36 8024.0 81.04 108900.0 83.05 220500.0 83.95 2175.0 84.95 65810.0 86.87 43700.0 87.43 3333.0 88.87 319.0 91.02 68950.0 93.01 81580.0 94.04 3657.0 95.1 282200.0 96.37 2725.0 97.01 129300.0 98.01 29370.0 99.01 673200.0 100.99 36920.0 104.77 5394.0 105.5 16030.0 106.14 80810.0 107.25 84450.0 108.08 287.0 109.06 112400.0 110.91 21560.0 111.43 1833.0 113.09 344400.0 115.07 7473000.0 117.1 308400.0 118.76 13680.0 119.31 87390.0 120.24 3127.0 121.03 92560.0 123.01 47250.0 123.79 5906.0 124.82 101000.0 126.28 5809.0 127.21 82820.0 128.33 11000.0 129.87 405.0 130.74 2840.0 131.32 10690.0 132.17 10550.0 133.19 297300.0 135.13 1746000.0 138.58 3614.0 139.22 305100.0 142.01 9399.0 143.0 179100.0 144.12 451300.0 145.19 170000.0 146.57 9859.0 147.17 83360.0 148.18 9535.0 149.05 129000.0 151.27 30620.0 152.3 25470.0 153.08 21580.0 155.1 7449.0 157.02 98250.0 157.69 4161.0 159.01 30380.0 159.78 12110.0 160.34 4383.0 161.01 73620.0 161.67 17060.0 163.08 231900.0 165.06 272900.0 166.54 2360.0 167.25 24430.0 169.03 150000.0 170.27 16170.0 171.14 47860.0 173.14 35370.0 173.8 4329.0 175.09 160700.0 176.3 2339.0 177.11 17050.0 179.07 104600.0 179.85 4033.0 180.83 7469.0 181.45 6729.0 183.47 743.0 184.0 17690.0 187.18 21080.0 189.11 808200.0 191.11 16890.0 191.82 4948.0 193.07 140400.0 196.99 9137.0 199.11 280200.0 199.64 10990.0 200.38 1577.0 201.09 60950.0 201.61 4110.0 202.15 2320.0 203.89 6218.0 204.79 4201.0 205.36 7482.0 207.05 56100.0 212.72 4342.0 214.92 75830.0 215.52 13290.0 217.11 3519000.0 219.02 171900.0 221.36 5870.0 224.65 2887.0 225.43 4507.0 227.53 16670.0 229.01 22300.0 230.36 4636.0 233.05 137600.0 235.12 1772000.0 240.99 4124.0 242.56 2755.0 247.95 7351.0 248.89 19610.0 251.13 43800.0 253.02 18200.0 253.68 10560.0 255.95 2202.0 256.83 2794.0 260.93 28500.0 261.59 15150.0 266.1 26610.0 271.21 467000.0 274.1 2647.0 274.91 1631.0 277.35 2249.0 279.23 15370.0 289.14 464400.0 289.78 8798.0 290.51 887.0 297.14 20120.0 304.74 2387.0 307.09 183800.0 307.62 17080.0 315.15 163700.0 322.56 5667.0 333.02 42290.0 333.71 6164.0 351.1 512200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IJ PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A5 (LMFA03040012) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=ZZMKOZNTEJVKRY-YJUORNCYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IJ SCANS=199 52.81 1719.0 57.08 17150.0 57.96 2590.0 59.05 248400.0 61.07 12330.0 64.64 446.0 67.07 7128.0 69.11 200800.0 71.04 96190.0 72.65 4699.0 73.21 11640.0 79.14 1850.0 80.17 2574.0 81.05 53810.0 83.04 172300.0 83.93 997.0 85.14 59690.0 85.92 3980.0 86.52 3913.0 87.04 23780.0 91.18 57520.0 92.52 5626.0 93.17 39870.0 95.1 230500.0 96.13 3020.0 97.06 214400.0 98.08 11210.0 99.05 458600.0 101.24 54970.0 105.05 18810.0 106.12 59610.0 107.07 87030.0 107.86 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310.0 185.98 23330.0 187.12 92570.0 189.07 585200.0 190.08 3941.0 191.39 2830.0 193.05 78550.0 195.06 13500.0 195.97 2497.0 197.05 3777.0 198.13 4499.0 199.08 8362.0 199.72 9308.0 203.06 7960.0 203.6 5354.0 205.56 9156.0 207.19 72710.0 211.09 10930.0 213.45 18420.0 215.13 2360000.0 216.62 311.0 217.18 12020.0 218.02 8219.0 218.98 30670.0 220.68 2881.0 222.7 6123.0 224.12 5964.0 230.13 1448.0 231.22 9993.0 233.16 1316000.0 234.72 501.0 235.28 42900.0 235.96 11540.0 237.11 20600.0 240.61 2248.0 244.1 3459.0 249.55 3747.0 251.07 126800.0 251.58 2379.0 256.57 4371.0 259.05 9635.0 259.57 1357.0 262.06 316600.0 264.25 41180.0 267.19 5388.0 268.62 12160.0 269.17 35790.0 271.38 3125.0 272.77 1323.0 276.82 3865.0 280.05 23700.0 287.16 156100.0 287.74 2532.0 288.38 2467.0 289.61 2342.0 295.23 4062.0 298.06 2460.0 303.78 2160.0 305.07 115900.0 306.84 3128.0 310.6 3287.0 313.11 54270.0 316.56 3983.0 328.65 6379.0 330.94 82160.0 349.11 500500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IK PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin B4 (LMFA03040002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 INCHIAUX=UXVRTOKOJOMENI-WLPVFMORSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IK SCANS=200 56.44 2406.0 57.1 52580.0 58.98 788000.0 64.95 3926.0 66.55 3904.0 67.32 6578.0 69.12 444300.0 71.1 668300.0 73.01 1342.0 77.09 6580.0 81.17 12120.0 82.24 3651.0 83.09 201000.0 85.03 91710.0 86.94 34570.0 89.1 3524.0 91.15 38660.0 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12390.0 191.14 579200.0 193.06 3891.0 194.15 500.0 195.04 47240.0 197.17 32670.0 201.23 650600.0 203.1 124600.0 204.69 5387.0 205.24 70330.0 206.17 578.0 207.0 76700.0 207.54 26750.0 210.18 4722.0 211.79 3842.0 213.19 3607.0 213.93 9334.0 215.06 142900.0 215.61 5715.0 217.72 5327.0 219.16 80780.0 221.11 2629000.0 223.11 50020.0 225.11 17150.0 228.67 406.0 231.55 5629.0 233.13 1246000.0 237.17 49830.0 239.22 6201.0 240.76 4951.0 243.49 51490.0 246.55 3225.0 249.49 2999.0 251.09 234500.0 253.12 186100.0 253.75 2463.0 258.57 3790.0 259.27 7047.0 264.38 5663.0 267.74 4073.0 269.39 10910.0 271.11 364600.0 272.64 5146.0 277.45 10150.0 279.05 62840.0 287.53 1611.0 289.03 80470.0 295.47 827.0 297.19 143000.0 311.44 4583.0 315.05 1202000.0 323.3 4579.0 333.04 387300.0 349.35 1238.0 351.1 2251000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IL PEPMASS=359.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Neuroprotectin D1 (LMFA04040001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-SFVBTVKNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IL SCANS=201 52.89 292.0 54.7 3715.0 55.3 2441.0 56.71 1802.0 57.25 29750.0 59.03 39830.0 65.19 2418.0 67.02 27240.0 69.0 96860.0 70.97 22420.0 79.11 7867.0 80.1 3395.0 81.09 51090.0 83.16 70320.0 85.17 17400.0 91.02 24370.0 93.06 2388000.0 95.13 72840.0 95.93 1453.0 97.06 106500.0 99.6 6476.0 102.62 2117.0 105.13 33890.0 107.07 161000.0 108.12 74080.0 109.12 197100.0 109.66 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209.24 12800.0 210.11 2702.0 211.72 4028.0 213.02 28120.0 214.06 14350.0 215.25 29230.0 216.01 5167.0 217.12 1180000.0 219.15 239400.0 220.1 3669.0 221.05 55140.0 223.05 139500.0 224.16 4970.0 225.01 33770.0 227.18 230800.0 228.31 19170.0 229.03 117400.0 230.05 4366.0 231.01 2759.0 233.16 82290.0 234.6 557.0 235.94 3139.0 237.05 10050.0 237.83 6822.0 239.66 8278.0 241.02 22670.0 241.58 2638.0 242.4 10320.0 243.14 412100.0 244.15 1190.0 245.12 501900.0 246.2 37130.0 247.08 370900.0 249.33 1748.0 251.15 13290.0 253.01 48760.0 254.22 9049.0 257.21 719.0 261.08 799400.0 262.14 7055.0 263.14 39210.0 268.13 21810.0 269.03 52500.0 271.05 67870.0 272.02 807300.0 279.12 398900.0 281.74 3416.0 285.4 9602.0 287.17 14420.0 288.51 1247.0 289.24 57490.0 290.1 461400.0 292.53 448.0 294.64 9023.0 297.12 1370000.0 303.01 12840.0 305.24 14780.0 308.72 1870.0 312.92 51420.0 313.46 4898.0 315.05 362900.0 320.78 5215.0 321.57 2654.0 323.05 288900.0 323.66 5667.0 324.21 1583.0 325.59 2434.0 329.11 3642.0 331.36 14260.0 339.51 14390.0 341.06 908300.0 357.21 3007.0 359.11 6494000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IM PEPMASS=325.2021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-E1t-PhytoP (LMFA02030043) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1 INCHIAUX=HPKXZPJOBRJOHF-DSFAMBPESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IM SCANS=202 85.0658 56000.0 106.0423 360000.0 109.0658 150000.0 123.0815 750000.0 124.0529 64000.0 135.0815 990000.0 149.0971 180000.0 153.092 110000.0 171.1027 720000.0 185.1183 420000.0 197.1183 100000.0 245.1911 210000.0 289.1809 2600000.0 307.1916 650000.0 325.2021 100000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IN PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGA2 (LMFA03010035) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 INCHIAUX=MYHXHCUNDDAEOZ-FOSBLDSVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IN SCANS=203 59.01 9682.0 65.05 1485.0 66.52 3665.0 67.1 27550.0 71.11 3625.0 79.1 1217.0 80.92 25560.0 82.59 625.0 83.19 9440.0 85.05 41800.0 86.84 13220.0 93.3 3288.0 94.12 208.0 94.67 16820.0 95.2 78330.0 96.74 15290.0 97.34 286.0 99.08 4678.0 101.4 1718.0 107.07 19680.0 107.99 9208.0 109.04 304000.0 111.14 15700.0 113.16 168300.0 115.33 1822.0 115.86 3037.0 118.45 1091.0 120.18 4227.0 120.73 8357.0 121.25 48090.0 123.08 46500.0 124.9 23440.0 125.41 8971.0 126.88 10350.0 131.27 6953.0 135.22 147300.0 137.08 23260.0 138.93 12760.0 145.16 5996.0 146.3 507.0 148.12 1918.0 148.97 20170.0 150.96 689.0 156.0 1366.0 158.45 3787.0 160.17 1881.0 161.1 100700.0 163.13 283800.0 164.05 3869.0 170.91 25910.0 171.41 5407.0 171.93 75420.0 172.51 6603.0 173.03 61930.0 173.9 184000.0 175.04 1073000.0 183.11 53050.0 185.12 44760.0 185.91 10780.0 186.96 74300.0 188.0 14600.0 189.09 6251000.0 190.13 5493.0 191.01 60870.0 191.97 9826.0 192.6 4060.0 193.32 3502.0 195.06 182100.0 196.75 5461.0 197.33 37860.0 198.51 943.0 199.18 15630.0 200.89 7934.0 202.79 25580.0 204.14 61250.0 206.04 163700.0 207.07 568200.0 209.0 189600.0 209.52 37270.0 210.74 8740.0 213.28 14250.0 215.07 44060.0 215.9 7208.0 216.58 6688.0 217.17 244000.0 218.3 4047.0 219.06 122400.0 220.58 11560.0 221.14 80590.0 223.37 15140.0 227.0 8050.0 228.29 7861.0 230.14 13360.0 231.07 2569.0 233.12 2339000.0 235.09 494400.0 237.3 7517.0 239.08 26520.0 240.86 2202.0 241.4 992.0 242.19 1760.0 243.12 18160.0 251.61 211.0 255.04 12190.0 258.23 1233.0 261.85 3522.0 262.45 9803.0 263.46 851.0 269.38 1548.0 271.13 23610000.0 274.58 2644.0 275.24 4646.0 276.17 12400.0 276.98 532.0 278.11 1585.0 278.68 1838.0 284.63 12120.0 287.07 8131.0 289.13 549100.0 291.35 6877.0 297.07 121100.0 297.62 1773.0 299.74 3915.0 305.98 3867.0 308.91 1382.0 315.1 18780000.0 325.05 1684.0 326.84 241.0 333.14 23470000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IO PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB2 (LMFA03010018) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 INCHIAUX=PRFXRIUZNKLRHM-HKVRTXJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IO SCANS=204 55.66 1999.0 56.61 4159.0 57.15 44290.0 58.86 30660.0 59.41 2486.0 66.95 35010.0 71.08 10030.0 75.16 185.0 79.06 1403.0 79.78 8433.0 80.97 54080.0 83.02 105700.0 84.42 3329.0 85.1 57940.0 89.24 4980.0 92.55 2669.0 93.08 46220.0 94.0 2938.0 95.03 103800.0 97.14 22900.0 99.02 3209.0 100.67 11090.0 104.65 1190.0 106.03 17860.0 107.03 102700.0 108.01 1998.0 109.08 1553000.0 111.18 104100.0 113.12 1750000.0 114.54 618.0 115.11 11590.0 118.9 17930.0 120.22 11120.0 121.14 238900.0 122.04 2678.0 123.09 104800.0 125.09 99670.0 126.7 4571.0 127.21 20460.0 130.91 7004.0 132.93 12060.0 134.58 12200.0 135.26 85850.0 135.99 2124.0 137.1 469300.0 139.11 39760.0 140.53 2255.0 143.75 4302.0 144.93 12480.0 145.52 4796.0 146.39 4615.0 147.15 28350.0 148.22 3731.0 149.04 19270.0 150.02 9743.0 151.17 16410.0 152.92 19370.0 157.1 51520.0 159.51 8820.0 160.2 8239.0 161.1 79480.0 161.86 14580.0 163.13 1007000.0 164.26 4073.0 165.13 23200.0 167.34 1121.0 169.12 2558.0 173.13 88080.0 173.82 6535.0 175.1 4497000.0 177.07 48850.0 177.59 7421.0 181.41 1592.0 182.41 4636.0 183.1 284200.0 184.61 10510.0 185.12 270200.0 186.14 31730.0 187.03 104300.0 187.9 16070.0 189.04 147200.0 189.75 137.0 191.08 695500.0 191.99 34190.0 192.52 2534.0 195.09 316400.0 195.61 7318.0 197.12 111900.0 198.98 55690.0 199.99 7635.0 200.93 10810.0 202.25 8095.0 202.87 36910.0 204.09 853800.0 206.08 748000.0 207.07 1148000.0 209.04 287600.0 210.55 3349.0 212.9 10230.0 213.54 16340.0 214.47 8112.0 215.14 115.0 217.07 608600.0 218.27 23330.0 219.13 281900.0 221.2 248000.0 222.8 17150.0 223.4 1195.0 225.0 1803.0 225.64 3814.0 227.05 1138.0 228.51 1922.0 230.47 10190.0 231.18 56130.0 232.24 17690.0 233.06 38410.0 235.12 3028000.0 237.24 10140.0 239.08 104100.0 239.6 1845.0 241.78 643.0 243.2 7202.0 246.74 12440.0 249.31 3859.0 253.09 6998.0 254.9 19500.0 257.95 20830.0 259.33 4626.0 261.01 16780.0 261.67 5007.0 263.17 42830.0 264.19 36400.0 266.52 611.0 267.09 1403.0 269.38 5223.0 271.11 1273000.0 272.03 474.0 274.75 4407.0 275.3 4325.0 276.01 52590.0 276.66 6172.0 277.99 12110.0 287.02 46860.0 287.57 1307.0 288.99 245300.0 289.49 23170.0 290.59 2660.0 291.19 111000.0 295.01 435.0 297.01 311800.0 303.23 1233.0 305.24 8233.0 315.12 3632000.0 318.24 3196.0 333.09 8742000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IP PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD1 (LMFA03010049) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=CIMMACURCPXICP-PNQRDDRVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IP SCANS=205 66.65 828.0 80.87 6281.0 87.07 330.0 92.53 329.0 96.67 1341.0 100.75 4228.0 105.93 8575.0 111.18 10060.0 116.78 4128.0 121.3 6217.0 122.61 1002.0 123.14 47960.0 129.22 7209.0 130.8 3996.0 132.99 961.0 136.32 2613.0 136.96 2349.0 140.94 3815.0 143.47 2915.0 149.3 3121.0 151.35 4833.0 159.67 2310.0 165.12 15690.0 167.27 8731.0 172.98 1637.0 174.67 3349.0 175.25 4446.0 176.99 5199.0 184.61 5941.0 185.35 1455.0 188.18 5414.0 188.83 5860.0 189.8 3048.0 191.16 78540.0 193.39 10600.0 197.35 7540.0 199.14 483.0 203.75 4776.0 204.49 3810.0 205.15 27820.0 207.11 960.0 208.67 1479.0 212.97 6424.0 214.95 3231.0 216.93 67680.0 218.67 6581.0 219.37 27720.0 228.05 1149.0 231.06 6195.0 233.2 4890.0 235.1 9262000.0 238.33 1689.0 243.13 1073.0 250.83 7731.0 251.44 3285.0 253.12 837800.0 255.21 731.0 266.67 851.0 273.12 974300.0 274.66 5319.0 275.26 5731.0 279.92 3523.0 284.82 16.0 291.54 1141.0 293.84 1506.0 299.12 52290.0 311.13 1729.0 313.38 2123.0 315.58 4372.0 317.09 30230000.0 320.6 2373.0 335.12 4415000.0 353.08 387500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IQ PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2 (LMFA03010004) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IQ SCANS=206 59.52 2535.0 69.13 7662.0 70.78 2794.0 71.33 1493.0 79.87 6871.0 80.94 3916.0 86.73 9615.0 93.28 2416.0 95.13 44190.0 96.74 667.0 106.04 5360.0 106.74 5211.0 107.44 16530.0 108.93 12780.0 113.04 7086.0 117.25 3146.0 119.5 1049.0 121.24 22060.0 123.18 4469.0 126.73 608.0 128.79 67.0 133.06 6272.0 135.06 8097.0 144.43 4764.0 146.99 4456.0 151.46 1961.0 157.52 3052.0 158.21 15170.0 159.1 3735.0 159.96 24000.0 160.77 3407.0 161.28 19370.0 162.9 6129.0 167.8 5111.0 169.41 4648.0 171.48 1851.0 172.96 9449.0 174.87 4669.0 181.43 6572.0 186.35 4888.0 187.07 21750.0 189.09 3836000.0 192.74 537.0 196.56 3633.0 200.64 1014.0 201.15 4009.0 205.83 5337.0 206.7 9356.0 212.9 5323.0 213.4 3483.0 215.11 45940.0 217.13 31490.0 220.2 1663.0 221.47 5850.0 229.12 4591.0 230.74 11860.0 231.26 45430.0 233.11 9300000.0 235.01 20970.0 236.9 721.0 242.06 754.0 251.11 1008000.0 255.03 5255.0 256.96 7112.0 271.11 8843000.0 276.58 3671.0 289.17 64820.0 296.71 4754.0 297.34 53280.0 299.32 2913.0 304.85 2371.0 306.64 12670.0 311.54 1627.0 313.08 17900.0 315.1 12990000.0 333.1 3721000.0 341.92 3080.0 351.07 428600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IR PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD3 (LMFA03010142) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=ANOICLBSJIMQTA-WXGBOJPQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IR SCANS=207 56.56 2248.0 58.77 14590.0 67.11 6150.0 71.13 3865.0 81.22 33790.0 82.76 3713.0 83.33 2707.0 85.23 3433.0 86.88 7400.0 93.7 1485.0 94.54 3272.0 95.24 33300.0 97.13 1309.0 101.14 3713.0 106.79 58400.0 108.94 24280.0 110.95 1386.0 113.04 10550.0 118.94 14540.0 121.11 47480.0 122.99 23070.0 124.97 20650.0 126.16 5233.0 127.16 1246.0 131.11 649.0 132.98 11850.0 135.12 46360.0 135.9 1669.0 137.07 9504.0 145.05 13570.0 146.65 1643.0 154.99 1519.0 158.17 70690.0 160.03 41140.0 161.11 67930.0 163.08 30950.0 171.13 22030.0 172.84 5948.0 173.58 13650.0 174.97 31640.0 183.81 2607.0 185.67 30780.0 186.36 10760.0 187.05 41440.0 189.1 7043000.0 191.05 5269.0 197.9 1438.0 200.03 1030.0 201.3 32030.0 201.94 4658.0 203.07 26760.0 204.42 5073.0 206.21 3017.0 209.0 51320.0 209.51 9293.0 212.47 11010.0 212.99 8432.0 215.15 247300.0 216.82 6442.0 218.65 14650.0 219.26 22120.0 226.52 20250.0 227.36 26990.0 228.22 82960.0 231.06 29970.0 231.73 8254.0 233.09 19540000.0 235.17 241200.0 236.99 1864.0 242.34 5191.0 243.14 9659.0 243.97 11680.0 245.46 7671.0 247.43 12160.0 251.12 1872000.0 253.21 9906.0 261.1 13780.0 269.12 25100000.0 270.73 1954.0 271.92 2494.0 279.23 2050.0 280.51 8565.0 281.19 2588.0 285.36 17670.0 287.17 642000.0 287.68 24180.0 288.91 30400.0 295.31 17200.0 313.1 7358000.0 319.02 11090.0 329.39 9266.0 331.09 4497000.0 349.06 367800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IS PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGJ2 (LMFA03010019) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIAUX=UQOQENZZLBSFKO-POPPZSFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IS SCANS=208 58.43 3363.0 58.95 5985.0 64.61 251.0 65.11 281.0 66.56 791.0 67.14 3711.0 69.19 3518.0 70.82 12580.0 71.47 1200.0 79.03 570.0 79.66 4272.0 80.91 29180.0 81.49 1198.0 83.01 12570.0 84.7 3354.0 85.32 15450.0 87.24 10610.0 90.69 427.0 92.58 2692.0 93.12 262.0 94.05 3789.0 95.01 92670.0 97.01 17500.0 99.08 2768.0 100.84 13920.0 101.43 3218.0 106.01 3634.0 106.98 44750.0 107.72 6776.0 108.72 6572.0 109.29 38950.0 111.18 11350.0 113.1 22080.0 115.23 4871.0 116.62 2835.0 117.26 3350.0 119.06 10360.0 120.3 2750.0 121.17 122700.0 122.64 3190.0 123.27 17020.0 124.87 9291.0 125.48 2911.0 128.65 1115.0 129.17 2664.0 134.14 1434.0 134.75 5309.0 135.28 28520.0 138.7 2094.0 144.03 5459.0 144.78 2426.0 145.34 6174.0 147.16 47040.0 148.22 2316.0 149.36 8344.0 150.52 2270.0 157.85 21450.0 158.54 35820.0 160.14 100100.0 161.06 186500.0 163.1 88960.0 165.2 3558.0 170.87 37400.0 172.04 8063.0 172.99 30290.0 173.55 1655.0 174.21 8932.0 175.1 245500.0 176.89 1798.0 183.16 2546.0 185.98 7208.0 187.08 90480.0 187.89 4763.0 189.1 16490000.0 193.03 4320.0 194.92 980.0 199.1 5710.0 200.12 14620.0 201.24 14330.0 202.01 2912.0 203.2 143000.0 205.62 9737.0 207.12 217300.0 211.62 830.0 213.1 5774.0 215.06 254100.0 216.66 4120.0 217.23 217900.0 218.98 30360.0 223.13 976.0 226.02 384.0 230.3 14440.0 231.07 163200.0 233.09 20390000.0 235.09 124700.0 238.75 2229.0 239.57 2192.0 243.11 56720.0 243.7 2155.0 244.91 4870.0 253.13 29260.0 271.12 28880000.0 276.44 1899.0 279.09 6111.0 280.19 2823.0 283.0 418.0 289.02 93940.0 291.32 4198.0 297.11 208500.0 297.62 6107.0 313.45 9465.0 315.1 22200000.0 324.73 1981.0 329.43 3997.0 333.09 2712000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IT PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGDM (LMFA03010244) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)C/C=C\C[C@@H]1[C@@H](CCC(=O)CCC(=O)O)[C@@H](O)C[C@@H]1O INCHI=InChI=1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/b2-1-/t11-,12-,13+,14+/m1/s1 INCHIAUX=XSGSZQDCVYMZGQ-YQQXMBKZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IT SCANS=209 55.14 2520.0 57.07 15790.0 58.86 7334.0 65.2 7306.0 66.55 3126.0 67.33 6550.0 68.91 23650.0 71.11 1143000.0 72.81 16770.0 79.08 1126.0 80.0 27140.0 81.05 117300.0 82.18 21510.0 83.02 120100.0 84.59 7314.0 85.13 42900.0 89.26 3683.0 91.3 4023.0 93.25 12140.0 95.02 60050.0 95.82 1306.0 96.93 183000.0 98.03 900800.0 99.11 92990.0 100.99 94020.0 103.1 1815.0 106.95 38860.0 107.71 480.0 109.05 261000.0 110.02 24990.0 111.01 334900.0 112.17 8711.0 114.98 222500.0 117.17 694.0 119.12 372900.0 121.0 69680.0 123.09 118900.0 124.32 5837.0 125.15 15610.0 126.13 11300.0 127.09 69940.0 129.07 35270.0 131.06 18420.0 131.9 2003.0 132.8 2876.0 133.39 3622.0 135.07 827200.0 137.06 876000.0 138.6 5452.0 139.17 36310.0 141.23 25380.0 145.07 51970.0 146.0 5494.0 147.08 366700.0 149.1 724400.0 150.38 20980.0 151.27 27040.0 151.97 11710.0 153.07 1118000.0 159.02 6327.0 160.24 844.0 160.96 21590.0 161.51 4191.0 163.05 315700.0 163.86 21710.0 164.97 603800.0 166.0 12870.0 167.01 659800.0 173.13 13270.0 173.85 3888.0 175.91 2151.0 177.09 320500.0 178.99 102000.0 180.92 8716.0 182.02 35480.0 184.02 578100.0 185.11 61310.0 187.16 3251.0 188.5 1304.0 189.95 6832.0 190.95 48010.0 192.04 58320.0 193.81 2614.0 195.01 66650.0 198.49 1910.0 199.33 5364.0 200.88 20260.0 201.42 24060.0 203.04 465200.0 206.92 1542000.0 208.7 7942.0 209.22 48540.0 210.97 48610.0 219.11 210800.0 221.07 151600.0 224.29 2206.0 229.0 99830.0 229.68 7601.0 230.94 4899.0 232.48 1041.0 233.23 5349.0 233.88 5230.0 234.84 39680.0 237.76 6380.0 238.88 4119.0 239.43 3314.0 241.74 4319.0 243.57 5167.0 245.03 23580.0 247.0 673600.0 251.04 14210.0 253.01 1858.0 254.85 11710.0 255.45 4387.0 260.66 1917.0 265.03 10410000.0 266.89 1037000.0 268.99 9746.0 272.98 34510.0 280.95 3168.0 283.02 21200000.0 291.07 145600.0 294.81 8936.0 309.0 2876000.0 313.58 927.0 318.97 4372.0 327.01 5345000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IU PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE1 (LMFA03010134) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IU SCANS=210 57.42 3483.0 59.18 4802.0 66.78 3340.0 72.55 4344.0 79.89 4960.0 88.83 5323.0 96.92 8256.0 98.86 35.0 105.46 3702.0 107.52 1997.0 111.22 1965.0 112.6 1069.0 113.21 22430.0 114.9 392.0 121.21 11300.0 123.26 12590.0 124.97 1835.0 128.81 6934.0 131.03 523.0 134.81 9698.0 137.12 103900.0 144.89 2158.0 149.33 3428.0 155.26 2390.0 159.21 3342.0 160.52 1709.0 161.16 10940.0 163.05 1306.0 173.9 6675.0 176.78 4247.0 177.5 2350.0 178.58 779.0 179.1 6611.0 184.83 3225.0 185.52 9609.0 191.09 83750.0 191.99 6917.0 192.97 15270.0 197.01 10920.0 197.99 5068.0 198.93 1085.0 200.51 1856.0 204.69 1323.0 205.22 12850.0 208.06 8053.0 208.96 86390.0 212.68 3802.0 214.9 6180.0 217.43 6480.0 219.1 50860.0 221.08 192200.0 223.05 60780.0 231.25 8457.0 235.09 7687000.0 240.85 1401.0 249.51 5166.0 253.19 7364.0 254.92 9295.0 255.78 5664.0 261.07 835.0 264.81 16680.0 267.0 2896.0 269.37 3377.0 273.12 1263000.0 275.5 10730.0 280.52 982.0 281.22 5810.0 284.84 3830.0 286.73 14710.0 291.21 6231.0 294.57 2831.0 299.15 22540.0 301.12 1551.0 311.23 2552.0 317.1 43320000.0 335.09 8434000.0 353.13 5280000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IV PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2 (LMFA03010003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IV SCANS=211 59.16 5473.0 65.21 9753.0 66.7 16280.0 67.49 3896.0 71.5 434.0 81.31 3839.0 83.01 2131.0 84.72 5586.0 86.96 6462.0 94.94 37780.0 96.96 5551.0 107.04 30720.0 108.48 2887.0 109.13 112300.0 110.96 9035.0 113.11 28410.0 114.94 3027.0 119.03 7966.0 120.03 734.0 121.2 17800.0 124.71 9177.0 127.19 4909.0 132.94 6419.0 135.03 42650.0 137.0 7536.0 144.84 5664.0 147.06 12260.0 151.41 3266.0 154.93 9601.0 157.86 4144.0 158.61 18130.0 159.4 22910.0 161.24 13330.0 163.24 69050.0 164.35 6217.0 171.03 8067.0 172.34 27340.0 173.18 7296.0 174.01 116500.0 175.14 385500.0 181.56 4541.0 183.33 23360.0 184.78 8883.0 187.07 2448.0 187.99 9607.0 189.09 4055000.0 190.83 11280.0 192.4 2478.0 195.19 17940.0 196.96 16150.0 197.5 6620.0 200.49 19630.0 203.52 11150.0 204.02 5518.0 206.05 31740.0 207.1 187200.0 209.45 13240.0 212.84 7927.0 213.53 2531.0 214.73 8496.0 215.27 594.0 217.29 130500.0 223.5 10670.0 228.7 5710.0 229.89 1827.0 231.27 20120.0 233.09 2276000.0 235.23 196100.0 238.58 2801.0 239.24 12500.0 243.53 610.0 247.45 13510.0 253.61 3695.0 256.36 7015.0 257.16 5815.0 259.44 2200.0 260.79 16510.0 262.83 9596.0 269.99 1801.0 271.14 13730000.0 279.08 1898.0 284.79 2276.0 289.1 233900.0 292.49 1510.0 293.02 2183.0 297.08 71850.0 302.74 8451.0 308.93 1611.0 315.11 18940000.0 333.11 15420000.0 351.14 3602000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IW PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE3 (LMFA03010135) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=CBOMORHDRONZRN-QLOYDKTKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IW SCANS=212 56.82 7555.0 59.09 9583.0 67.21 30400.0 68.77 503.0 71.06 2654.0 80.2 2595.0 81.07 10850.0 83.31 5322.0 85.0 10610.0 87.1 1035.0 90.71 6107.0 92.74 5394.0 93.34 1155.0 94.8 47660.0 95.38 45160.0 97.09 12690.0 105.48 7083.0 106.11 2906.0 107.03 30560.0 107.84 2350.0 109.13 174100.0 111.18 25320.0 113.06 17250.0 119.22 2373.0 120.71 7240.0 123.04 39430.0 125.34 12300.0 127.52 2921.0 129.09 3383.0 133.06 69210.0 135.18 50610.0 137.22 16400.0 141.02 1448.0 141.56 349.0 144.77 5889.0 147.16 24510.0 147.81 3348.0 149.28 34980.0 151.01 28800.0 154.8 6258.0 157.16 3202.0 158.09 2273.0 158.84 23170.0 159.46 17390.0 161.04 198900.0 161.94 3336.0 163.14 60820.0 163.77 3808.0 170.66 6455.0 171.27 22110.0 172.1 58640.0 173.14 141100.0 174.19 15590.0 175.06 223300.0 176.99 1866.0 177.51 500.0 178.98 19110.0 181.06 66770.0 182.88 50020.0 185.11 246200.0 186.09 8715.0 187.09 97730.0 189.12 3441000.0 190.84 8654.0 192.03 19190.0 193.41 17490.0 198.16 794.0 199.04 682.0 199.66 4347.0 201.13 38460.0 202.12 233400.0 202.87 26920.0 203.68 10280.0 204.48 41720.0 206.41 15510.0 207.16 172200.0 209.07 325500.0 210.96 7938.0 214.02 28560.0 214.74 47560.0 215.38 103400.0 216.52 19580.0 217.14 87620.0 217.82 3356.0 219.05 40170.0 221.17 610100.0 222.05 3772.0 223.08 316200.0 226.54 5219.0 227.13 25550.0 227.97 37840.0 230.24 24610.0 231.18 42170.0 231.69 7224.0 233.08 2135000.0 235.04 119200.0 237.44 9184.0 239.81 3941.0 241.21 27080.0 244.97 47620.0 247.29 1953.0 251.16 7881.0 253.02 7222.0 254.37 18330.0 255.81 7955.0 257.15 12420.0 259.08 5046.0 260.7 1557.0 262.08 612500.0 263.02 2818.0 264.52 4009.0 266.97 10150.0 269.14 15050000.0 272.82 5564.0 273.47 31740.0 274.26 45690.0 276.8 4120.0 277.66 1624.0 280.15 6756.0 283.02 9732.0 284.62 9155.0 287.16 552500.0 290.96 7538.0 295.11 55080.0 300.75 1986.0 302.29 3611.0 303.26 16640.0 313.08 8299000.0 321.38 2461.0 331.09 6760000.0 345.23 3815.0 349.11 2430000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IX PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF2alpha (LMFA03010002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IX SCANS=213 55.13 956.0 56.84 4841.0 58.43 4439.0 59.01 67210.0 61.47 1214.0 64.99 4982.0 66.75 20900.0 67.36 4112.0 68.98 71670.0 70.96 243500.0 73.26 1798.0 79.05 1213.0 80.16 3559.0 81.09 32650.0 82.35 2051.0 83.15 194500.0 85.09 87330.0 87.1 4110.0 90.8 12550.0 93.21 640.0 94.81 29400.0 95.44 12000.0 96.99 104200.0 99.06 246900.0 100.89 20380.0 102.77 854.0 105.01 47550.0 107.17 20280.0 107.95 15890.0 108.56 13490.0 109.09 105000.0 111.12 654300.0 112.98 409300.0 113.61 10440.0 115.09 40930.0 117.19 1372.0 119.0 136800.0 119.89 17100.0 120.66 2447.0 121.22 29510.0 122.04 10050.0 123.1 181300.0 125.06 104300.0 126.74 6870.0 127.35 14590.0 128.54 9403.0 129.24 73800.0 130.78 11310.0 133.01 20710.0 133.66 3450.0 135.1 111900.0 137.05 257900.0 139.01 83880.0 139.73 2175.0 141.14 710.0 145.08 6367.0 147.15 128200.0 148.12 5133.0 148.81 18610.0 149.52 23700.0 150.12 17900.0 150.68 5133.0 151.2 26920.0 153.26 17950.0 154.59 5237.0 155.31 11170.0 156.74 16480.0 159.01 58470.0 160.17 29240.0 161.21 24290.0 162.97 76790.0 163.58 8530.0 165.11 1521000.0 167.24 50680.0 169.22 16110.0 171.1 1689000.0 172.11 2448.0 173.09 1276000.0 174.3 2808.0 175.07 78160.0 175.71 22130.0 176.73 29190.0 177.38 36000.0 178.04 12140.0 178.58 3911.0 179.14 24960.0 179.89 8577.0 180.46 37410.0 181.08 499000.0 183.01 80560.0 185.13 140300.0 186.8 9859.0 187.51 983.0 188.99 22980.0 191.14 1532000.0 193.09 4669000.0 194.79 56170.0 195.4 27440.0 196.13 4093.0 197.13 43820.0 198.96 26140.0 199.54 5594.0 201.03 185400.0 203.09 47690.0 204.79 22030.0 205.39 61890.0 207.06 94120.0 207.76 8631.0 209.11 1439000.0 211.15 379900.0 214.43 1430.0 215.11 23550.0 217.1 1281000.0 219.09 910400.0 221.11 684000.0 223.16 43270.0 224.85 3684.0 226.19 7270.0 226.7 5985.0 229.15 229000.0 232.12 1102.0 232.99 17860.0 235.13 1416000.0 236.1 9380.0 237.14 209000.0 238.19 5903.0 238.95 10230.0 241.46 1129.0 243.19 27560.0 244.02 4619.0 244.99 36280.0 247.18 2438000.0 250.82 80.0 253.17 170800.0 255.16 1426000.0 257.2 10240.0 258.27 6717.0 261.28 73870.0 263.11 743500.0 265.2 477200.0 269.33 18660.0 270.95 39860.0 271.55 6787.0 273.14 2772000.0 274.99 16780.0 275.53 8261.0 278.95 32490.0 281.05 514900.0 285.31 2025.0 286.95 7436.0 287.53 2545.0 289.04 208700.0 291.11 5496000.0 299.06 1955000.0 307.08 59500.0 309.09 13700000.0 314.73 4516.0 317.15 2415000.0 333.17 5312.0 335.12 2910000.0 353.13 38880000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IY PEPMASS=325.2021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-epi-9-E1t-PhytoP (LMFA02030044) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1 INCHIAUX=HPKXZPJOBRJOHF-QIGSULPKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IY SCANS=214 106.0424 170000.0 109.0658 56000.0 123.0815 340000.0 124.0528 22000.0 135.0815 470000.0 149.0972 88000.0 153.0921 40000.0 171.1026 310000.0 185.1183 180000.0 197.1183 42000.0 245.191 100000.0 289.1808 1300000.0 307.1915 280000.0 325.202 33000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000IZ PEPMASS=375.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D1 (LMFA04030011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 INCHIAUX=OIWTWACQMDFHJG-CCFUIAGSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000IZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000IZ SCANS=215 57.18 5209.0 57.73 6067.0 58.9 60010.0 64.76 2835.0 67.15 3465.0 69.06 180000.0 70.76 7551.0 73.23 4683.0 78.73 4584.0 79.29 15630.0 81.26 2958.0 83.02 11090.0 84.0 8271.0 85.05 27750.0 87.23 9117.0 90.94 56370.0 91.5 6589.0 93.04 44250.0 95.04 96400.0 97.07 786100.0 103.13 392.0 103.78 5565.0 104.85 21750.0 105.93 45520.0 106.99 111900.0 107.74 27590.0 109.06 83150.0 111.11 185500.0 113.1 79850.0 115.07 14150.0 117.11 206100.0 117.93 6728.0 119.02 133800.0 119.55 2264.0 121.04 1276000.0 122.44 1602.0 123.05 112700.0 123.56 2882.0 124.1 33430.0 125.12 74450.0 126.19 5139.0 127.11 58630.0 128.21 15030.0 130.56 10690.0 131.47 17670.0 133.14 190700.0 134.05 16090.0 135.12 1883000.0 136.37 1229.0 137.14 185400.0 138.1 586.0 139.15 43140.0 141.1 4663000.0 142.76 5343.0 143.28 62460.0 145.12 130000.0 146.34 13320.0 147.18 62820.0 148.07 4110.0 149.09 31390.0 150.22 7092.0 151.12 15690.0 153.14 10980.0 153.88 749.0 154.93 267.0 157.47 5697.0 159.08 40580.0 160.04 11110.0 160.63 1185.0 161.16 92550.0 161.93 3133.0 163.03 147500.0 164.04 876200.0 165.12 12220.0 166.23 828.0 166.84 3856.0 167.47 20630.0 168.59 7792.0 169.31 28480.0 170.05 23960.0 171.02 135300.0 171.57 1561.0 172.15 5597.0 173.09 14560.0 174.16 8216.0 174.73 34730.0 175.4 60040.0 176.3 5374.0 177.05 57040.0 177.87 15300.0 178.57 1605.0 179.1 28380.0 181.21 2828.0 182.59 17270.0 183.16 1890.0 184.78 22880.0 185.47 33470.0 186.01 667.0 186.55 5472.0 187.1 43160.0 189.1 404000.0 191.14 28920.0 192.29 1445.0 194.06 1331.0 195.11 4161.0 197.16 145000.0 199.01 21280.0 200.16 3736.0 201.97 949.0 202.76 395.0 203.28 35510.0 204.12 9927.0 204.99 14450.0 208.07 3834.0 209.62 2561.0 213.11 14170.0 215.11 3532000.0 217.53 7896.0 219.17 16930.0 222.77 24330.0 223.51 9986.0 230.93 4435.0 231.43 1287.0 231.96 9054.0 233.11 2001000.0 234.56 9427.0 237.21 2646.0 238.93 4371.0 240.13 1898.0 240.82 30550.0 241.41 17430.0 242.44 3904.0 244.33 7145.0 245.75 5452.0 248.37 2765.0 254.0 2317.0 258.9 38970.0 261.05 6076.0 261.8 13200.0 262.4 2781.0 263.11 5664.0 264.21 6165.0 267.09 1514.0 274.51 879.0 276.35 2137.0 277.05 104100.0 277.61 5887.0 279.74 1755.0 283.34 9804.0 285.23 472.0 288.16 34990.0 295.1 22970.0 297.47 3121.0 300.94 2502.0 303.21 3253.0 304.55 2003.0 305.09 1014.0 305.71 1461.0 306.21 3131.0 313.23 66300.0 315.6 961.0 319.43 4729.0 321.52 8765.0 327.45 4800.0 331.17 32510.0 334.34 889.0 336.58 1617.0 339.17 18780.0 342.98 2131.0 347.38 4507.0 356.56 8209.0 357.15 73300.0 363.89 5009.0 375.11 384300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J0 PEPMASS=375.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D2 (LMFA04030001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 INCHIAUX=IKFAUGXNBOBQDM-XFMPMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J0 SCANS=216 56.97 66510.0 58.28 16980.0 59.02 109900.0 64.69 2275.0 65.24 4971.0 67.17 10300.0 69.02 336200.0 71.03 29470.0 72.14 6738.0 73.14 18430.0 79.03 4277.0 80.1 5849.0 81.07 26740.0 83.06 153700.0 84.29 3506.0 84.99 32650.0 89.3 6012.0 91.06 83310.0 92.95 115800.0 93.49 1332.0 95.06 300200.0 97.03 401000.0 98.22 9642.0 99.09 11770.0 100.89 1218.0 102.87 4045.0 104.88 36240.0 105.61 34540.0 106.29 13010.0 107.1 184200.0 107.9 46010.0 109.05 345500.0 110.02 12670.0 111.05 85770.0 113.08 852800.0 114.61 1507.0 115.44 5233.0 117.08 61100.0 119.08 322800.0 120.25 23960.0 121.1 232700.0 123.1 112700.0 124.38 15410.0 124.99 47280.0 126.12 6577.0 126.97 66120.0 127.56 13660.0 129.18 15350.0 130.99 6999.0 131.74 24560.0 132.29 5842.0 133.18 179500.0 134.09 54500.0 135.16 483800.0 137.13 194400.0 139.12 89590.0 141.1 1882000.0 142.4 2921.0 143.18 49960.0 144.22 5884.0 145.12 120700.0 146.02 4953.0 147.17 98770.0 148.07 2636.0 149.13 365500.0 150.52 7590.0 151.15 35760.0 152.04 31030.0 152.88 65350.0 153.52 16430.0 155.11 82160.0 157.14 76980.0 158.68 19760.0 159.23 316600.0 160.14 14930.0 161.08 382400.0 163.17 144200.0 163.7 17280.0 164.24 14540.0 164.91 92870.0 166.41 10360.0 167.14 88590.0 167.71 5336.0 168.92 27330.0 170.64 31280.0 171.23 157900.0 172.25 1634.0 173.04 66520.0 173.94 11550.0 175.05 3153000.0 177.15 83810.0 178.18 16010.0 179.19 201500.0 180.05 13340.0 181.08 78240.0 182.98 79830.0 183.59 3413.0 184.75 3122.0 185.25 23310.0 186.01 1809.0 187.01 225800.0 188.27 5926.0 189.22 327100.0 190.05 5492.0 190.89 50360.0 191.98 8426.0 192.62 1363.0 193.15 49370.0 194.53 1408.0 195.2 16110.0 196.26 5131.0 197.1 375500.0 198.21 2950.0 199.15 134700.0 200.13 1617.0 201.0 21690.0 201.68 17810.0 203.15 445800.0 204.46 4906.0 205.02 77260.0 206.16 3580.0 207.09 125300.0 208.21 2277.0 209.91 6805.0 213.17 47480.0 215.11 1469000.0 218.92 5378.0 219.68 7940.0 220.74 7706.0 221.36 14570.0 222.04 1426.0 222.79 10080.0 224.14 5853.0 225.22 37850.0 225.8 2845.0 228.38 1291.0 229.1 5991.0 229.72 7272.0 230.99 44640.0 231.55 9794.0 233.11 359100.0 235.01 11780.0 237.42 393.0 241.08 176200.0 242.13 2858.0 242.87 8649.0 243.54 8550.0 244.2 161400.0 245.25 877.0 247.13 184900.0 249.11 35950.0 250.28 2075.0 252.23 3570.0 253.01 2595.0 254.07 4851.0 256.08 4573.0 257.17 8156.0 257.86 1547.0 259.11 513500.0 260.38 16150.0 261.2 28610.0 262.12 71400.0 262.63 1114.0 263.13 9421.0 265.48 1842.0 268.9 14570.0 269.86 18810.0 272.86 3904.0 277.05 665600.0 278.55 1720.0 279.49 7477.0 283.41 3244.0 284.4 7896.0 285.28 14230.0 287.02 7370.0 288.11 118100.0 289.21 15100.0 290.11 2637.0 291.02 5269.0 293.5 4179.0 295.1 329000.0 296.43 582.0 301.28 10490.0 303.01 12830.0 304.8 2848.0 306.0 44520.0 308.34 6647.0 313.11 108200.0 313.76 9890.0 315.42 4606.0 321.24 8125.0 328.44 11450.0 329.54 3931.0 330.74 19850.0 331.53 2853.0 339.08 144600.0 340.74 3562.0 349.95 2454.0 354.89 3971.0 356.7 3236.0 357.21 115700.0 371.98 3771.0 373.17 778.0 375.09 1672000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J1 PEPMASS=375.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D3 (LMFA04030012) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1 INCHIAUX=QBTJOLCUKWLTIC-UZAFJXHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J1 SCANS=217 54.75 7757.0 57.0 29050.0 65.06 142000.0 66.8 9245.0 69.07 494400.0 71.01 128900.0 72.96 1915.0 77.36 6285.0 80.1 1576.0 81.2 16760.0 82.56 6629.0 83.16 35510.0 85.41 1769.0 87.44 9992.0 88.62 697.0 91.02 139700.0 93.1 205400.0 94.98 927800.0 97.05 178100.0 99.0 345000.0 101.02 33000.0 105.07 17600.0 105.91 16150.0 106.93 61690.0 107.78 6829.0 108.29 2229.0 109.14 153900.0 110.03 29230.0 111.0 219400.0 114.17 5491.0 115.05 904400.0 119.09 185500.0 119.95 12070.0 121.11 220800.0 123.2 233100.0 127.27 4562.0 127.85 3645.0 128.43 12090.0 129.19 53920.0 129.98 13550.0 130.7 3949.0 131.34 12960.0 132.32 28520.0 133.2 120300.0 134.13 55830.0 134.98 48680.0 135.51 3650.0 137.17 1320000.0 139.08 421300.0 140.56 6889.0 141.12 94630.0 143.19 26080.0 144.98 26330.0 145.71 6472.0 147.15 9607000.0 148.21 6117.0 149.1 67820.0 150.82 10190.0 152.29 601.0 153.34 6229.0 154.07 27510.0 155.83 2944.0 159.08 187500.0 160.33 27350.0 161.22 120100.0 162.32 12900.0 163.14 16660.0 165.09 580100.0 166.44 476.0 167.08 263600.0 171.91 9027.0 173.07 103200.0 173.66 5085.0 175.1 65040.0 175.86 5874.0 176.66 3314.0 177.19 66030.0 179.21 8034.0 180.04 47570.0 181.1 505500.0 185.5 420.0 187.13 58250.0 188.61 5164.0 189.32 77190.0 191.02 671000.0 193.18 12070.0 197.12 11860.0 199.11 274300.0 202.96 25550.0 205.26 36050.0 208.88 36360.0 209.54 12550.0 210.31 8114.0 210.93 18200.0 213.13 55000.0 215.09 304800.0 218.93 2100.0 220.27 3454.0 222.09 11220.0 223.13 16520.0 224.53 1117.0 229.37 3467.0 231.07 10750.0 232.97 4681.0 234.98 11980.0 235.54 1180.0 237.18 21720.0 239.09 77290.0 240.72 5927.0 241.83 5812.0 243.18 61890.0 243.78 1256.0 244.31 6860.0 245.44 3546.0 246.59 5070.0 250.42 873.0 253.38 12130.0 255.4 709.0 257.07 26700.0 259.0 15070.0 259.73 19540.0 261.03 8298.0 261.54 1476.0 262.3 4426.0 262.85 14620.0 263.41 5453.0 264.72 5036.0 265.3 7407.0 275.24 3569.0 277.08 177900.0 286.86 623.0 287.83 4404.0 288.37 274.0 289.27 6196.0 295.07 101300.0 297.18 4467.0 302.6 2512.0 305.87 2563.0 306.75 89.0 313.07 142700.0 315.6 1172.0 328.96 928.0 331.32 6739.0 337.23 883.0 338.82 33660.0 339.47 372.0 356.41 5354.0 357.13 277900.0 375.1 2105000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J2 PEPMASS=375.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D4 (LMFA04030002) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C\C=C\C/C=C/C=C/C=C/C(O)[C@@H](O)CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21(25)17-18-22(26)27/h3-4,6-13,15-16,19-21,23-25H,2,5,14,17-18H2,1H3,(H,26,27)/b6-4+,9-7+,10-8+,11-3-,15-12-,16-13+/t19-,20?,21-/m0/s1 INCHIAUX=YKPLJNOOLKUEBS-XLBXMEGKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J2 SCANS=218 53.18 952.0 54.81 4761.0 55.34 455.0 57.03 114700.0 58.99 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D5 (LMFA04030003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=CFOFZYMMJZILHE-XGTWDWJNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J3 SCANS=219 56.99 37100.0 58.99 47050.0 64.78 522.0 67.13 19200.0 69.0 46860.0 71.07 10080.0 73.05 2937.0 77.38 1526.0 78.96 1383.0 81.15 19710.0 84.99 10290.0 91.0 15570.0 93.02 123800.0 95.02 77390.0 97.06 391300.0 105.03 20550.0 107.04 467900.0 109.09 60560.0 111.11 341000.0 113.08 276800.0 115.14 6583.0 116.64 4532.0 117.16 14100.0 119.12 1035000.0 120.43 6988.0 121.24 117800.0 122.64 17200.0 123.37 9827.0 129.02 8905.0 129.93 12040.0 131.07 38970.0 131.65 7138.0 133.17 184600.0 134.47 25030.0 135.25 149900.0 137.19 126100.0 138.7 3467.0 139.51 1939.0 141.12 2568000.0 143.07 27920.0 145.18 260800.0 147.07 233900.0 148.2 67760.0 149.19 64600.0 150.85 4743.0 151.49 3323.0 153.16 3929.0 155.18 10300.0 156.12 7505.0 157.13 18070.0 157.92 7095.0 159.06 63410.0 160.18 10650.0 161.12 155200.0 162.07 3402.0 163.12 277800.0 165.17 22890.0 167.3 8060.0 169.02 22380.0 171.11 43960.0 173.06 364200.0 174.14 11870.0 175.11 29600.0 176.06 8047.0 177.12 44240.0 181.59 2796.0 183.36 64150.0 184.35 12260.0 185.2 18090.0 185.82 7419.0 187.05 139600.0 188.05 512.0 189.12 42860.0 191.07 12340.0 192.78 5083.0 194.88 18720.0 199.13 5989000.0 201.13 98290.0 202.02 15030.0 203.02 55030.0 204.97 8461.0 205.47 429.0 206.2 10560.0 207.21 3066.0 208.53 845.0 209.33 40410.0 210.03 4914.0 210.96 2622.0 212.19 7318.0 213.41 6115.0 214.19 1694.0 214.99 6300.0 216.08 5699.0 217.13 340700.0 219.46 6720.0 221.26 27170.0 223.88 7455.0 224.71 24240.0 225.23 332400.0 227.16 639600.0 228.38 99060.0 232.74 2948.0 241.22 6036.0 243.12 217000.0 245.01 81150.0 246.06 405500.0 251.27 7968.0 252.84 9231.0 254.5 1701.0 257.97 1249.0 259.58 4385.0 261.1 438800.0 262.09 3558.0 262.85 6319.0 263.5 442.0 269.02 9071.0 271.37 7059.0 272.05 254500.0 273.03 7923.0 275.42 992.0 279.15 2665000.0 281.71 4612.0 283.01 3321.0 287.16 10410.0 288.13 9947.0 289.61 1119.0 290.17 126700.0 297.17 1122000.0 305.04 2728.0 306.28 3366.0 310.93 4115.0 315.1 88000.0 315.8 1689.0 323.12 137300.0 330.95 2479.0 341.08 667200.0 344.04 2570.0 359.11 1754000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J4 PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E1 (LMFA03140003) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 INCHIAUX=AOPOCGPBAIARAV-OTBJXLELSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J4 SCANS=220 56.95 67660.0 59.0 556500.0 65.1 200700.0 66.91 28940.0 69.07 329400.0 71.12 582300.0 75.32 738.0 77.41 742.0 80.97 36830.0 83.01 113700.0 83.56 23510.0 85.01 66960.0 85.56 13830.0 87.29 6667.0 91.02 138800.0 93.11 196200.0 95.0 134600.0 97.04 52100.0 104.7 12040.0 105.21 46450.0 107.14 3544000.0 108.17 18780.0 109.04 1669000.0 111.03 268900.0 112.97 291000.0 115.08 307300.0 116.65 17320.0 117.16 29430.0 119.12 88180.0 120.38 10870.0 121.01 104200.0 121.57 7055.0 123.13 402400.0 124.33 2913.0 129.08 1815000.0 130.96 9156.0 132.05 13600.0 132.74 58530.0 133.25 357900.0 134.04 11800.0 135.02 363700.0 136.77 2243.0 137.31 62570.0 141.05 105400.0 141.76 16830.0 142.52 24260.0 143.16 98440.0 144.15 12800.0 145.12 74160.0 146.01 5107.0 146.61 9870.0 147.14 151100.0 149.01 160400.0 149.54 20920.0 151.13 550300.0 153.08 820900.0 155.03 539000.0 157.01 16600.0 159.11 916600.0 161.09 3578000.0 163.14 75850.0 165.09 144100.0 167.1 37490.0 168.2 84660.0 168.89 7246.0 169.47 8598.0 170.36 4794.0 171.16 20050.0 173.05 24110.0 174.24 18760.0 174.89 57380.0 175.72 7325.0 176.96 353400.0 178.11 812.0 179.01 1897000.0 181.06 755100.0 183.09 55420.0 184.03 1685.0 186.56 11710.0 187.1 106500.0 189.06 2394.0 189.58 2565.0 191.27 94850.0 191.98 8987.0 194.01 50790.0 195.11 3991000.0 199.1 432500.0 200.16 693.0 201.07 83410.0 202.95 4950.0 203.52 1299.0 205.07 1763000.0 206.15 117900.0 211.26 66880.0 212.2 5257.0 213.09 5727.0 214.99 92020.0 215.53 27010.0 217.05 106900.0 217.56 17150.0 218.94 76400.0 219.48 11450.0 221.08 6231.0 223.15 86760.0 227.04 15990.0 229.09 350800.0 231.66 15250.0 233.21 16090.0 235.21 25490.0 236.15 1026.0 241.12 53600.0 243.4 11210.0 246.94 14210.0 249.02 11380.0 250.62 3420.0 251.18 66370.0 253.3 17500.0 254.88 33690.0 255.42 11450.0 256.89 2628.0 257.47 4102.0 259.06 57140.0 260.74 5089.0 263.23 1844.0 269.14 365600.0 270.99 14910.0 271.58 5723.0 273.08 218200.0 275.07 2384.0 277.03 10070.0 279.36 3322.0 281.49 5241.0 286.95 117000.0 287.58 13880.0 291.14 326000.0 292.81 28310.0 295.0 60100.0 305.53 22340.0 310.87 9860.0 313.13 340700.0 331.11 1047000.0 340.98 9856.0 349.12 2111000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J5 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-13-HDoHE (LMFA04000029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=SEVOKGDVLLIUMT-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J5 SCANS=221 59.1 3600.0 59.3 2800.0 68.8 2400.0 93.2 2400.0 95.0 3600.0 107.1 2800.0 109.0 2800.0 109.3 2800.0 112.5 3200.0 117.0 2800.0 118.9 2400.0 121.0 51600.0 122.8 4000.0 132.8 3600.0 133.3 3600.0 134.7 4000.0 135.1 7200.0 135.3 6000.0 143.0 3600.0 143.3 3600.0 147.1 4000.0 149.3 16800.0 150.0 5600.0 151.2 2400.0 153.1 2400.0 158.9 6000.0 160.8 3600.0 161.3 2800.0 163.0 4800.0 163.3 4000.0 165.2 5600.0 172.2 2800.0 175.3 7200.0 177.1 18000.0 178.8 4800.0 179.1 4000.0 186.8 2400.0 187.3 2400.0 189.0 13200.0 190.6 2400.0 190.8 2400.0 191.2 4000.0 192.9 216800.0 201.2 12400.0 203.2 9600.0 214.8 3200.0 217.0 3600.0 218.9 3200.0 221.2 68800.0 221.7 6400.0 222.2 7200.0 227.0 14400.0 235.2 2400.0 237.2 3200.0 239.2 4400.0 243.1 2800.0 245.0 2400.0 245.2 2400.0 246.9 4800.0 247.1 2400.0 254.8 2800.0 259.2 3200.0 261.0 7200.0 262.8 2800.0 263.0 4400.0 263.3 2800.0 271.0 2400.0 281.3 66000.0 283.0 7200.0 294.7 2800.0 299.3 10000.0 303.0 8400.0 322.9 13600.0 325.2 18400.0 343.2 29600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J6 PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E2 (LMFA03140011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 INCHIAUX=KPRHYAOSTOHNQA-NNQKPOSRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J6 SCANS=222 55.5 318.0 56.9 37710.0 58.99 258100.0 64.89 5382.0 67.09 99710.0 69.02 81070.0 71.05 443700.0 76.77 3768.0 77.27 305.0 79.08 13700.0 81.02 69220.0 83.18 19790.0 84.64 3420.0 85.21 33130.0 86.88 3000.0 91.01 69150.0 93.06 177300.0 95.07 24660.0 97.02 60110.0 99.13 22740.0 103.39 3336.0 105.02 69990.0 106.16 5069.0 107.09 608200.0 109.07 129700.0 110.44 5169.0 111.16 39020.0 113.03 71050.0 115.07 4636000.0 117.09 67890.0 118.22 2683.0 119.07 143100.0 121.09 387900.0 123.11 84410.0 126.64 2811.0 129.04 331700.0 130.18 5305.0 131.08 39220.0 133.1 439900.0 135.19 142200.0 137.24 32470.0 138.77 548.0 141.09 120700.0 143.07 32200.0 143.62 9862.0 145.2 164000.0 146.14 2212.0 147.13 188400.0 147.94 2041.0 148.85 68340.0 149.57 5808.0 150.93 3301.0 151.84 449.0 153.24 46930.0 154.95 65430.0 157.08 59100.0 158.01 9716.0 159.11 3144000.0 160.1 7487.0 161.2 386800.0 162.46 3532.0 163.03 67690.0 165.11 52150.0 167.03 86700.0 168.33 4482.0 169.07 2753.0 169.96 1178.0 170.47 8835.0 171.19 85670.0 172.47 5246.0 173.15 88620.0 174.21 5829.0 174.94 23680.0 175.44 9648.0 176.78 8194.0 177.5 11620.0 181.06 9659.0 182.77 9599.0 184.32 23110.0 187.12 81540.0 190.9 21110.0 191.45 13520.0 193.37 6064.0 194.1 14200.0 194.99 3504.0 197.14 29210.0 198.12 4163.0 199.09 1717000.0 200.43 5793.0 201.15 104100.0 201.69 3184.0 202.68 5869.0 205.68 5000.0 206.32 3848.0 207.55 2959.0 213.14 3082000.0 215.32 42200.0 217.2 622200.0 219.14 36710.0 220.41 3711.0 221.23 7854.0 225.11 12970.0 229.58 1947.0 230.28 5279.0 230.99 7783.0 232.89 5510.0 233.39 2128.0 237.52 4104.0 239.29 1719.0 241.21 732.0 242.54 11640.0 243.28 21980.0 248.27 472.0 251.64 650.0 253.14 3427000.0 255.01 17570.0 257.06 340400.0 259.06 40070.0 261.13 74870.0 269.84 6548.0 271.13 2582000.0 275.15 374600.0 279.36 7088.0 288.55 271.0 289.12 16380.0 291.19 2067.0 297.14 420600.0 303.2 1857.0 315.07 1299000.0 331.28 8533.0 333.12 1788000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J7 PEPMASS=333.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E4 (LMFA03140013) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=LDMMGUBETORQEF-XATCTRGMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J7 SCANS=223 56.47 5083.0 57.14 20700.0 59.04 376100.0 61.05 2233.0 63.02 6001.0 64.79 6588.0 67.05 83430.0 69.05 85810.0 71.0 171700.0 72.96 3181.0 78.97 2201.0 81.07 443800.0 83.05 34690.0 85.22 11000.0 87.18 15650.0 88.99 5469.0 90.78 49990.0 91.46 25770.0 93.1 397200.0 94.98 77790.0 97.02 299300.0 105.1 55080.0 106.16 5191.0 107.07 221800.0 107.78 8624.0 109.15 216700.0 111.1 412900.0 113.02 67640.0 115.06 6566000.0 117.11 20780.0 119.11 1536000.0 121.11 331500.0 123.17 158300.0 124.81 5624.0 128.17 9222.0 129.01 596900.0 130.13 7015.0 130.92 22990.0 131.65 1267.0 132.37 8341.0 133.11 244800.0 134.1 6932.0 135.13 150100.0 136.18 4246.0 137.01 27460.0 138.67 9589.0 139.37 8686.0 140.59 10830.0 141.13 86240.0 143.08 30740.0 144.34 960.0 145.11 223400.0 147.16 756400.0 148.22 75420.0 149.07 38820.0 150.92 32740.0 153.0 105000.0 153.61 1600.0 155.08 126200.0 156.97 46310.0 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258.91 10400.0 261.09 23730.0 261.63 2766.0 262.7 18610.0 263.72 17320.0 264.46 17940.0 271.07 860900.0 271.59 35570.0 280.32 1887.0 287.44 4064.0 289.43 1222.0 294.78 8147.0 297.11 260500.0 304.62 3475.0 313.54 5423.0 315.12 2674000.0 330.15 2792.0 330.66 670.0 333.1 2337000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J8 PEPMASS=265.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-12R-HETE (LMFA01050143) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 INCHIAUX=KBOVKDIBOBQLRS-QCNAHCIUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J8 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265.07 3501000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000J9 PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-PGAM (LMFA03010243) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-5-11-6-9-14(18)13(11)8-10-16(21)22/h6,9,11,13H,1-5,7-8,10H2,(H,19,20)(H,21,22)/t11-,13+/m0/s1 INCHIAUX=HYPIFMOQVFWSBF-WCQYABFASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000J9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000J9 SCANS=225 57.05 46030.0 58.97 128800.0 60.64 2899.0 66.53 240.0 68.79 28230.0 70.97 84600.0 78.7 1188.0 79.32 810.0 80.95 59980.0 83.04 792200.0 85.22 13790.0 86.7 908.0 88.83 1580.0 90.71 5982.0 91.48 7595.0 92.76 11470.0 93.44 10000.0 94.29 2320.0 94.97 51760.0 97.11 43190.0 98.07 1673.0 98.96 90720.0 100.76 1278.0 101.31 5396.0 104.86 17570.0 106.01 17810.0 107.0 59150.0 109.02 1209000.0 111.02 349900.0 113.04 49920.0 114.74 3472.0 119.01 31100.0 119.73 6995.0 121.02 1079000.0 123.03 342900.0 125.04 651400.0 126.99 67960.0 129.05 500500.0 132.68 13160.0 133.45 11590.0 135.05 821300.0 135.96 7946.0 136.95 173500.0 137.46 16500.0 139.08 28620.0 141.03 55840.0 141.55 1319.0 143.07 2032000.0 145.03 203600.0 145.9 3608.0 146.59 23890.0 147.1 331000.0 147.9 9933.0 148.99 285800.0 150.17 43330.0 153.01 558100.0 155.08 269600.0 157.21 8377.0 159.05 17830.0 160.16 4511.0 161.57 896.0 163.0 1814000.0 163.96 8959.0 164.94 129000.0 165.89 5291.0 167.06 473200.0 170.96 75250.0 173.05 5538.0 173.93 1872.0 174.94 90720.0 175.51 9370.0 176.09 1322.0 176.95 134800.0 178.87 35430.0 179.83 6219.0 181.03 31830.0 183.06 16160.0 184.94 6014.0 185.68 5800.0 186.3 8888.0 186.99 163400.0 188.15 4135.0 189.09 178000.0 190.12 41440.0 191.31 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SMILES=O=C(O)CCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1 INCHIAUX=VNJBSPJILLFAIC-BZPMIXESSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JA SCANS=226 58.47 1513.0 69.41 1451.0 81.3 1582.0 82.79 7653.0 83.42 3897.0 86.57 1323.0 89.28 1744.0 94.79 289.0 100.61 6527.0 101.21 13770.0 109.08 57740.0 109.6 3253.0 111.53 559.0 117.13 5010.0 120.96 32980.0 125.07 21080.0 130.92 8755.0 133.33 320.0 135.0 29790.0 143.03 283300.0 149.05 7890.0 153.01 92260.0 155.03 356100.0 157.19 215.0 161.08 8688.0 163.44 1157.0 164.92 13130.0 165.58 1965.0 167.14 5571.0 170.85 5021.0 173.19 730.0 174.55 619.0 175.33 4003.0 180.84 30810.0 184.57 1395.0 186.94 526.0 198.96 1536.0 200.83 2281.0 207.03 54220.0 213.14 989.0 214.79 622.0 216.89 869.0 221.08 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LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JB SCANS=227 58.9 18780.0 66.73 3947.0 68.87 3086.0 70.96 25690.0 77.25 1149.0 81.08 5058.0 82.79 1084.0 83.34 2370.0 92.57 5254.0 94.93 3456.0 96.92 2049.0 98.95 14380.0 106.11 74180.0 106.97 19020.0 109.01 92850.0 112.72 28800.0 113.25 76920.0 117.05 14250.0 119.25 620.0 120.91 105200.0 122.94 992.0 124.23 1384.0 125.12 17180.0 128.79 39090.0 129.36 1511.0 135.07 5981000.0 137.11 5540.0 138.92 8025.0 146.08 761.0 146.93 2832.0 149.07 10860.0 151.03 4493.0 153.13 60290.0 155.46 762.0 158.7 8808.0 162.8 1352.0 163.88 22750.0 164.63 37130.0 165.36 13020.0 167.08 1427.0 168.52 1902.0 169.1 14700.0 172.82 7069.0 176.02 4714.0 178.98 3736000.0 180.81 11220.0 184.76 4164.0 187.2 5066.0 188.95 37880.0 190.56 4100.0 192.95 40030.0 194.92 4346.0 196.69 1828.0 197.32 5633.0 198.49 5676.0 199.06 15090.0 201.56 7109.0 204.59 8731.0 206.04 42270.0 207.02 74170.0 208.94 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INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=OYPPJMLKAYYWHH-NXJDUNGTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JC SCANS=229 57.16 17880.0 58.77 4972.0 66.73 3371.0 69.15 31190.0 81.24 3700.0 83.81 583.0 84.73 3110.0 95.08 41070.0 97.1 43940.0 107.0 9739.0 108.68 4268.0 109.35 271.0 110.72 6919.0 111.39 7899.0 113.15 9786.0 115.31 15970.0 116.74 2987.0 118.68 4699.0 121.11 11360.0 123.15 13110.0 125.12 351100.0 126.78 1134.0 127.49 24080.0 129.18 10300.0 130.83 3973.0 133.08 68700.0 135.41 10130.0 137.31 5436.0 138.93 6314.0 140.9 58740.0 141.44 18480.0 147.49 1962.0 149.43 40520.0 151.13 424700.0 153.17 5600.0 156.86 8247.0 159.14 233000.0 163.12 98580.0 165.53 2091.0 167.14 239300.0 169.07 113900000.0 170.68 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TITLE=GNPS2LIB000000000JE PEPMASS=319.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-HETE (LMFA03060123) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\C(O)CCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20(22)23/h6-7,9-10,12-13,15-16,19,21H,2-5,8,11,14,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-15- INCHIAUX=OANCFQPDMGFQMG-DOFZRALJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JE SCANS=231 51.33 2984.0 52.52 439.0 54.54 912.0 55.07 27870.0 57.0 1379000.0 58.24 1196.0 58.93 77240.0 60.52 1161.0 64.97 39430.0 67.01 297700.0 69.0 38750.0 71.01 778300.0 72.99 363800.0 77.08 7800.0 78.53 11040.0 79.1 459.0 80.08 3140.0 80.99 209300.0 83.01 680100.0 84.41 16270.0 85.06 34730.0 87.13 1597.0 90.53 2839.0 91.09 71090.0 93.05 264300.0 94.99 157100.0 95.88 1872.0 97.06 267500.0 98.99 299900.0 101.0 78640000.0 102.14 3501.0 103.04 2626.0 103.89 16780.0 105.08 127900.0 107.04 2791000.0 108.27 4145.0 109.01 63800.0 110.01 7452.0 111.06 121500.0 112.27 2534.0 113.07 50750.0 115.05 361100.0 117.09 564700.0 119.06 68000.0 121.12 262300.0 123.06 273300.0 124.02 136.0 125.07 74180.0 126.99 67720.0 128.1 5235.0 130.46 3870.0 131.11 31080.0 131.69 3342.0 133.13 159500.0 135.09 168900.0 136.13 8491.0 137.13 460800.0 138.21 1108.0 139.04 128200.0 142.37 3105.0 142.98 38050.0 143.57 3381.0 145.04 89560.0 145.76 1978.0 146.32 1591.0 147.07 104300.0 149.08 410900.0 151.14 867400.0 152.52 4880.0 153.08 76940.0 153.91 5048.0 157.15 4086.0 157.98 6349.0 158.93 25860.0 161.09 71410.0 163.1 4881000.0 165.06 137200.0 167.06 62160.0 168.35 4000.0 172.25 5830.0 173.46 5303.0 175.07 76390.0 177.08 675900.0 179.11 8224.0 181.08 26930.0 183.76 2021.0 185.11 2840.0 185.66 1148.0 188.09 3724.0 189.15 539900.0 190.09 3124.0 191.11 313500.0 196.89 1665.0 198.99 20750.0 201.09 46930.0 203.11 3193000.0 204.59 10190.0 205.28 11530.0 207.05 82730.0 209.03 8407.0 212.61 5414.0 213.25 14090.0 215.08 472500.0 217.13 2947000.0 219.87 829.0 221.14 32950.0 222.51 2247.0 223.14 65520.0 223.71 1899.0 224.43 722.0 226.23 723.0 227.07 6554.0 229.21 95310.0 230.49 7146.0 231.99 844.0 232.51 1280.0 236.1 985.0 240.78 2881.0 242.9 6863.0 243.5 3611.0 245.15 58250.0 248.22 8.0 250.46 1954.0 251.0 12950.0 252.38 194.0 253.45 2859.0 254.99 67270.0 257.12 12750000.0 265.01 27960.0 268.95 2030.0 269.49 2456.0 271.57 4749.0 273.12 646900.0 275.08 399700.0 276.48 2665.0 277.2 3302.0 280.52 1873.0 282.04 857.0 283.06 336000.0 285.03 956.0 286.04 941.0 290.74 6456.0 296.87 163.0 299.59 9219.0 301.08 3635000.0 303.15 1344.0 315.07 2709.0 317.07 386100.0 319.1 7125000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JF PEPMASS=345.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)7(8)-EpDTE (LMFA04000112) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1CCCCCC(=O)O INCHI=InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12,14,20-21H,2,5,8,11,13,15-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12- INCHIAUX=BHODHHIOZSFCBJ-NEDCVQLASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JF SCANS=232 54.54 863.0 55.08 64780.0 57.01 783000.0 57.95 4820.0 58.98 2177000.0 61.02 141500.0 64.96 160500.0 67.07 1007000.0 68.55 1988.0 69.05 334100.0 71.02 686600.0 72.98 13590.0 77.07 38030.0 79.04 58830.0 79.81 71200.0 81.05 701600.0 82.08 3722.0 83.04 1590000.0 84.04 989.0 85.01 374100.0 86.08 1433.0 86.94 53900.0 91.04 456100.0 91.98 756.0 93.05 2450000.0 94.08 1895.0 95.05 4828000.0 97.06 34550000.0 99.08 1615000.0 100.89 12250.0 101.48 4834.0 103.08 15990.0 104.02 30170.0 105.1 879000.0 106.08 34000.0 107.09 1719000.0 109.09 3288000.0 111.09 7909000.0 113.12 5638000.0 114.24 97820.0 115.1 337400.0 117.08 996100.0 119.11 919600.0 120.04 31940.0 121.13 4247000.0 122.04 189.0 123.09 771100.0 124.05 4421.0 125.1 4897000.0 127.12 9030000.0 128.18 11100.0 129.12 49950.0 129.99 34590.0 131.08 493000.0 132.08 69970.0 133.14 1731000.0 134.19 1906.0 135.14 3276000.0 136.09 2228.0 137.12 2126000.0 137.98 11270.0 139.1 7913000.0 140.17 4478.0 141.06 1037000.0 143.1 68290000.0 144.32 14000.0 145.16 251300.0 146.06 17480.0 147.15 1796000.0 148.01 6872.0 149.13 3686000.0 150.04 1567.0 151.14 1168000.0 153.09 315300.0 153.94 1483.0 155.08 25390000.0 157.08 24540000.0 158.21 75460.0 159.14 453900.0 160.07 19750.0 161.13 1692000.0 162.15 4590.0 163.08 3025000.0 165.06 845700.0 166.07 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345.12 27930000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JG PEPMASS=363.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)7(8)-DiHDTE (LMFA04000113) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)CCCCCC(=O)O INCHI=InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12,14,20-21,23-24H,2,5,8,11,13,15-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12- INCHIAUX=HEMMISPGTYCXDI-NEDCVQLASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JG SCANS=233 54.94 21580.0 56.82 127300.0 57.95 292800.0 58.99 354800.0 61.0 141300.0 64.76 18800.0 65.36 3738.0 67.07 300000.0 68.51 1531.0 69.06 98370.0 71.07 150500.0 73.01 456500.0 75.0 1644000.0 76.86 912.0 77.37 5914.0 79.07 4384.0 79.82 7081.0 81.06 197000.0 81.76 6729.0 83.02 333300.0 84.1 22270.0 84.95 80320.0 86.2 3301.0 87.02 84670.0 87.85 1219.0 90.42 1675.0 91.03 63920.0 93.06 3135000.0 95.04 1328000.0 97.05 24610000.0 99.05 7013000.0 101.05 164600.0 102.63 4052.0 103.49 8349.0 105.09 148200.0 105.9 11050.0 107.06 870400.0 108.09 4111.0 109.07 4856000.0 111.08 27650000.0 113.07 815000.0 114.05 2615.0 115.14 927700.0 116.65 2733.0 117.16 113700.0 119.13 275200.0 120.16 550.0 121.15 750400.0 122.42 15260.0 123.1 346100.0 124.02 10680.0 125.09 1399000.0 127.09 11900000.0 128.1 5953.0 129.11 4216000.0 130.04 1405.0 130.55 9892.0 131.21 154800.0 132.19 41980.0 133.13 387300.0 134.07 1097.0 135.14 1058000.0 137.08 45100000.0 138.18 1312.0 139.09 915800.0 141.12 360700.0 141.83 3434.0 143.09 42240000.0 144.55 2372.0 145.11 70070.0 146.19 4246.0 147.1 357300.0 149.12 752300.0 150.35 2500.0 151.15 353500.0 152.22 10770.0 153.08 431800.0 153.96 6406.0 155.07 86750000.0 157.08 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235.06 71040.0 236.08 11010.0 237.44 3985.0 240.64 19120.0 241.27 72060.0 242.09 11330.0 243.05 140100.0 244.19 1140.0 245.17 649100.0 246.21 6320.0 247.12 1517000.0 248.42 23770.0 249.16 594300.0 250.1 602.0 251.62 4863.0 252.16 981.0 252.69 660.0 253.39 28420.0 254.26 14020.0 255.08 50020.0 255.66 5849.0 257.13 116400.0 258.39 10520.0 261.02 84330.0 261.77 7614.0 263.06 199100.0 265.05 326500.0 267.08 270300.0 267.92 46510.0 268.59 9578.0 269.48 15620.0 270.1 6490.0 271.12 181000.0 271.79 8752.0 272.62 25580.0 273.2 126000.0 273.8 2356.0 274.9 51700.0 275.75 6736.0 276.77 52470.0 279.02 245500.0 281.11 30370.0 283.11 16600000.0 285.06 195300.0 285.6 16350.0 287.14 241800.0 288.65 2941.0 289.24 68550.0 290.61 4124.0 291.11 56350.0 293.11 358200.0 294.1 20450.0 296.07 953.0 296.63 4188.0 297.13 85510.0 297.64 2137.0 299.11 386200.0 301.11 2514000.0 303.48 2801.0 306.96 251600.0 307.97 11450.0 309.06 343000.0 310.75 1414.0 313.04 5490.0 317.12 296900.0 319.1 73130.0 321.02 41230.0 322.02 1508.0 325.08 357200.0 325.65 7991.0 327.09 21260000.0 329.58 2866.0 331.25 16830.0 331.81 551.0 333.05 31260.0 335.09 9258.0 340.72 1730.0 341.43 2919.0 343.06 365400.0 345.09 40170000.0 347.05 9405.0 359.13 39720.0 361.08 1767000.0 363.1 135200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JH PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF3alpha (LMFA03110007) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-PJCXKLBTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JH 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25600.0 287.11 1104000.0 289.08 14370000.0 290.48 6044.0 295.05 59940.0 295.57 1371.0 297.07 9572000.0 298.62 1641.0 303.04 44040.0 305.06 281900.0 307.08 43230000.0 313.17 139500.0 315.08 5523000.0 333.07 11540000.0 339.41 526.0 348.82 707.0 349.49 5813.0 351.11 303700000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JI PEPMASS=321.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETrE (LMFA03050036) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 INCHIAUX=YYIXZLMPKIFFGQ-ONNNWOQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JI SCANS=235 55.19 3591.0 56.94 111600.0 58.1 1667.0 58.99 255900.0 60.51 778.0 65.21 3756.0 67.04 17360.0 68.97 77470.0 71.02 112700.0 76.65 221.0 78.79 2351.0 79.31 222.0 80.0 14960.0 83.02 216500.0 84.78 2248.0 90.66 624.0 92.91 49630.0 95.01 27760.0 96.96 62820.0 97.47 2797.0 104.51 253.0 105.23 3290.0 106.24 2079.0 107.12 20080.0 109.08 109400.0 111.08 133300.0 112.16 1417.0 112.92 9907.0 113.96 336.0 120.61 2287.0 121.14 38160.0 123.21 20900.0 125.07 8266.0 126.01 951.0 127.02 65560.0 131.14 7824.0 132.01 5395.0 132.53 932.0 133.08 3868.0 135.15 45470.0 137.14 161600.0 139.1 189800.0 143.2 1395.0 145.03 26340.0 146.76 10430.0 147.3 22620.0 148.03 1836.0 149.07 54350.0 150.99 13760.0 151.78 1108.0 153.03 435100.0 155.08 667100.0 157.07 20910.0 159.67 586.0 161.15 9972.0 163.09 1027000.0 165.09 1315000.0 167.1 320100.0 168.24 991.0 168.98 14050.0 171.39 14120.0 172.87 81680.0 173.44 3853.0 177.08 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PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-keto-12Z-octadecenoic acid (LMFA02000055) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8- INCHIAUX=IEQLMTRAAYQDSD-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JJ SCANS=236 53.07 582.0 56.74 150900.0 60.32 1982.0 61.68 1650.0 66.75 4143.0 68.89 30140.0 70.7 15920.0 71.27 3580.0 74.95 1447.0 79.82 57850.0 80.9 8487.0 82.84 14690.0 84.71 6335.0 90.81 1914.0 92.5 1131.0 94.7 14490.0 95.28 996.0 96.42 948.0 97.03 18200.0 98.98 4570.0 105.32 1272.0 107.23 753.0 107.78 4729.0 109.02 22290.0 110.93 178700.0 112.75 2341.0 114.64 4592.0 116.83 3081.0 119.11 9596.0 121.23 6032.0 126.78 11930.0 127.4 7450.0 129.26 1535.0 133.87 2865.0 135.02 2189.0 137.01 675500.0 139.03 1526000.0 144.89 1870.0 152.96 134100.0 154.99 571900.0 162.29 2458.0 164.99 616600.0 167.51 4848.0 169.01 575.0 173.39 279.0 174.86 2686.0 180.97 31680.0 182.73 4769.0 185.0 9207.0 188.92 4476.0 190.98 4425.0 191.6 442.0 192.88 9022.0 195.63 3614.0 196.47 5373.0 198.45 8152.0 199.04 145900.0 200.79 1206.0 204.31 2129.0 205.21 5522.0 206.03 1451.0 208.55 2007.0 211.1 8110.0 212.72 2233.0 220.09 1569.0 222.07 5817.0 232.7 3588.0 233.39 2088.0 235.14 8929.0 239.15 4564.0 247.05 694.0 248.9 18620.0 249.57 1351.0 251.09 319100.0 252.75 16270.0 253.38 6643.0 255.02 4061.0 259.02 28930.0 266.7 11730.0 267.32 4134.0 275.24 1275.0 277.04 131700.0 279.46 1618.0 293.44 1384.0 295.0 7961000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JK PEPMASS=347.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)13,14-EDT (LMFA04000117) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H36O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h6-7,11-12,14-15,20-21H,2-5,8-10,13,16-19H2,1H3,(H,23,24)/b7-6-,14-11-,15-12- INCHIAUX=UVNNQFJWBKVIOH-AIVBDBLXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JK SCANS=237 57.09 23890.0 57.98 4386.0 59.06 121900.0 67.33 19770.0 68.9 3984.0 71.02 51250.0 71.88 1067.0 74.66 6627.0 80.09 3165.0 81.0 49160.0 83.12 100400.0 85.21 40380.0 92.93 32610.0 94.93 36890.0 96.99 65560.0 99.16 12110.0 104.49 9543.0 105.71 3527.0 106.73 1397.0 107.26 11470.0 109.21 122400.0 112.08 4207.0 112.88 5441.0 115.45 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253.24 18720.0 254.69 6041.0 255.23 13230.0 256.74 2997.0 257.27 6791.0 257.79 5547.0 260.82 5644.0 261.59 2864.0 264.57 4730.0 271.48 10320.0 273.22 9699.0 274.76 4546.0 275.31 9302.0 277.05 29530.0 279.74 2521.0 285.14 1217000.0 287.54 9652.0 288.63 7832.0 290.99 34410.0 291.54 4506.0 293.14 9219.0 298.44 652.0 301.05 5445.0 301.57 15740.0 303.09 358000.0 305.15 2944.0 307.38 14440.0 311.06 80590.0 316.87 27080.0 317.55 3008.0 319.21 195800.0 327.26 5124.0 329.13 3314000.0 344.9 23630.0 347.14 4288000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JL PEPMASS=365.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)13,14-DiHDoTrE (LMFA04000116) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H38O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h6-7,11-12,14-15,20-21,23-24H,2-5,8-10,13,16-19H2,1H3,(H,25,26)/b7-6-,14-11-,15-12- INCHIAUX=INSGBWYBEGXSDL-AIVBDBLXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JL SCANS=238 54.72 2359.0 56.81 18000.0 58.01 717100.0 59.08 132100.0 66.96 11360.0 68.99 8443.0 71.12 82250.0 71.92 2504.0 73.06 728200.0 76.5 1215.0 79.0 3048.0 80.0 27020.0 81.02 30010.0 83.12 148400.0 83.67 1346.0 84.26 24500.0 85.04 73010.0 86.37 3852.0 87.21 13300.0 90.67 251.0 91.23 4459.0 92.6 2277.0 93.17 45340.0 94.22 8381.0 95.06 146400.0 97.0 138800.0 97.78 2510.0 99.06 27590.0 100.73 7705.0 101.32 19770.0 103.03 1830.0 106.19 4764.0 107.14 45930.0 108.27 4031.0 109.08 148400.0 109.92 47320.0 110.48 9047.0 111.17 95280.0 111.7 3350.0 113.1 29270.0 114.95 23650.0 115.53 1625.0 117.14 15030.0 120.64 614.0 121.15 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223.07 651400.0 225.13 3148000.0 226.33 4223.0 228.95 12570.0 231.19 204800.0 231.72 6577.0 233.43 207.0 234.17 2463.0 235.11 3999000.0 236.13 2190000.0 242.71 3265.0 244.63 4697.0 246.99 12070.0 248.03 3102.0 249.12 24680.0 250.06 2082.0 251.19 61720.0 251.92 4387.0 253.09 4298000.0 254.35 31550.0 254.99 1225.0 255.67 5268.0 256.51 3985.0 258.36 754.0 259.52 915.0 260.4 210.0 269.27 13150.0 273.02 2391.0 275.55 18410.0 285.19 1487000.0 287.53 1053.0 289.21 2213.0 291.05 38020.0 291.63 2248.0 299.26 829.0 301.58 8845.0 303.14 308700.0 311.08 31870.0 312.67 835.0 316.46 4081.0 319.13 287700.0 321.6 1327.0 322.8 697.0 327.0 1441.0 329.14 5345000.0 335.02 3374.0 336.91 129.0 337.51 3442.0 340.83 2538.0 344.5 2723.0 347.14 14060000.0 362.19 1551.0 363.08 73210.0 365.14 98400000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JM PEPMASS=321.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14(15)-EpEDE (LMFA03000037) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- INCHIAUX=ZXBWLXDDSYHRTE-QGIBGKBZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JM SCANS=239 52.97 8515.0 54.47 2243.0 54.99 67630.0 57.01 1731000.0 58.98 7735000.0 60.96 1127.0 65.0 23260.0 67.07 223100.0 69.06 150400.0 71.02 1453000.0 72.19 1828.0 72.96 74890.0 74.81 2290.0 76.92 4213.0 78.92 5648.0 79.93 168000.0 80.98 724800.0 83.02 4023000.0 85.05 808400.0 86.4 4062.0 87.0 183700.0 91.06 144400.0 93.03 607200.0 95.01 768100.0 97.03 2807000.0 99.04 5424000.0 101.03 167500.0 102.74 1217.0 104.08 20250.0 105.04 163000.0 105.95 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115400.0 183.07 1273000.0 185.03 342000.0 185.92 1822.0 186.44 5733.0 187.11 242500.0 187.98 2106.0 189.04 709600.0 191.07 4829000.0 193.08 2029000.0 195.06 13640000.0 196.51 21450.0 197.16 145500.0 199.06 17890.0 199.73 10390.0 201.09 651300.0 203.06 5949000.0 205.1 14320000.0 207.07 9218000.0 209.08 47300000.0 210.48 6002.0 211.06 142300.0 213.26 24530.0 214.22 9027.0 214.99 17200.0 215.56 994.0 217.12 655100.0 219.08 6683000.0 221.1 127900000.0 223.11 7544000.0 225.12 364700.0 227.27 14670.0 228.1 1441.0 229.19 167200.0 231.14 1768000.0 233.13 417000.0 234.63 1582.0 235.19 51380.0 235.96 527.0 237.09 2520000.0 239.04 16400.0 241.85 2321.0 243.07 33680.0 245.05 156100.0 246.1 6003.0 247.1 316500.0 249.14 326600.0 250.19 108100.0 251.15 13380.0 251.89 8700.0 257.13 153500.0 259.14 24470000.0 262.29 558.0 265.12 98520.0 267.13 506600.0 268.71 2022.0 269.39 7661.0 271.02 4246.0 271.97 1905.0 273.15 95450.0 274.07 220.0 275.11 1285000.0 277.14 4448000.0 279.07 79030.0 279.59 782.0 281.42 3735.0 283.14 329500.0 285.09 4188000.0 287.1 100700.0 287.72 1868.0 289.05 1702.0 291.06 42750.0 291.82 4306.0 293.11 1913000.0 296.62 759.0 299.07 7256.0 301.08 2038000.0 303.1 166800000.0 317.1 67580.0 319.07 2747000.0 321.11 180600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JN PEPMASS=351.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-epi-lipoxin A4 (LMFA03040010) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1 INCHIAUX=IXAQOQZEOGMIQS-JEWNPAEBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JN SCANS=240 53.19 7322.0 57.07 44230.0 57.99 3764.0 58.99 703600.0 60.31 4960.0 61.28 9625.0 65.21 33390.0 67.14 29590.0 68.55 9595.0 69.12 249600.0 71.04 238500.0 72.24 591.0 73.0 57160.0 77.02 1281.0 78.87 24270.0 79.89 38550.0 81.08 225300.0 83.07 519300.0 85.0 95710.0 85.56 3162.0 86.49 1579.0 87.15 61650.0 91.05 164300.0 92.15 418.0 93.0 171500.0 94.02 4876.0 95.08 613700.0 96.24 10810.0 97.02 368600.0 97.96 18750.0 99.06 1663000.0 101.05 137000.0 104.97 43290.0 105.95 250200.0 107.02 285200.0 107.88 4793.0 109.18 187500.0 110.02 6180.0 111.08 32190.0 113.12 928600.0 115.07 17360000.0 117.1 725300.0 117.96 6262.0 119.13 220300.0 120.2 68320.0 121.14 217000.0 123.08 169400.0 124.14 49830.0 125.17 191200.0 126.13 33960.0 127.01 162300.0 128.33 9976.0 129.14 59800.0 131.03 90280.0 131.65 566.0 132.18 8514.0 133.1 622700.0 134.08 13090.0 135.12 4653000.0 137.02 57850.0 138.31 576.0 139.13 729500.0 141.15 20250.0 142.02 393.0 142.56 11310.0 143.1 596300.0 144.09 1242000.0 145.13 304800.0 146.19 10190.0 146.99 122700.0 147.78 39170.0 148.59 13620.0 149.18 269600.0 150.21 14660.0 151.26 142300.0 151.97 37440.0 153.15 43650.0 154.9 68730.0 156.25 2321.0 157.03 104000.0 158.21 6053.0 159.04 44920.0 159.96 52100.0 161.11 350200.0 162.11 1664.0 163.13 601400.0 165.13 755700.0 166.34 38700.0 167.12 54870.0 169.1 446200.0 170.02 12750.0 171.01 161000.0 172.21 2529.0 173.04 192600.0 173.92 2856.0 175.05 623400.0 176.17 4951.0 177.16 111400.0 177.71 1583.0 179.15 237300.0 180.99 38430.0 181.51 14490.0 182.3 530.0 183.06 73750.0 183.92 8689.0 185.91 11350.0 187.06 64340.0 187.71 6166.0 189.12 1839000.0 190.1 2467.0 190.63 5870.0 191.17 220800.0 192.04 2843.0 193.03 407400.0 195.15 38880.0 196.23 17230.0 199.12 642200.0 200.01 6419.0 201.04 98770.0 201.55 7127.0 202.1 8186.0 204.66 4840.0 205.21 67420.0 207.06 278700.0 207.74 1834.0 211.24 9052.0 212.86 20520.0 215.17 189600.0 217.14 8587000.0 218.29 5888.0 219.07 284600.0 227.93 3142.0 228.6 1966.0 229.29 54680.0 230.34 9316.0 230.9 3019.0 233.1 406200.0 235.14 4432000.0 237.25 20810.0 238.31 1517.0 238.97 24140.0 242.56 1549.0 243.13 58770.0 245.44 446.0 248.03 11920.0 251.05 265600.0 253.17 138000.0 255.04 10470.0 255.92 1371.0 258.07 2900.0 261.1 97670.0 261.92 204.0 264.88 6866.0 265.61 36650.0 266.28 58090.0 271.13 1473000.0 276.68 3137.0 277.44 934.0 279.1 44080.0 280.53 221.0 282.48 2856.0 284.89 1430.0 289.14 958700.0 296.47 2067.0 297.0 58740.0 298.42 1245.0 302.92 11900.0 306.42 6210.0 307.16 492000.0 310.62 5427.0 315.09 380500.0 317.77 2207.0 318.94 346.0 319.75 5588.0 322.66 4326.0 323.25 3890.0 332.1 2907.0 333.09 257400.0 351.13 1619000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JO PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-oxo-DPA (LMFA04000109) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ INCHIAUX=PWVSFTLICCBISU-UCMLWGQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JO SCANS=241 52.98 14980.0 54.24 4606.0 55.0 134200.0 55.85 592.0 57.04 3774000.0 57.96 19050.0 59.01 6357000.0 59.89 427.0 63.71 662.0 64.52 3802.0 65.13 439600.0 67.06 2339000.0 69.07 1121000.0 70.03 989.0 71.04 1039000.0 72.27 7347.0 73.06 15870.0 76.99 46170.0 78.95 140700.0 80.01 749800.0 81.04 1987000.0 82.06 1470.0 83.05 7034000.0 84.27 1260.0 85.0 221600.0 86.25 15460.0 87.1 119900.0 88.87 4513.0 91.0 1074000.0 93.04 6824000.0 94.02 22520.0 95.04 10390000.0 97.06 2345000.0 98.09 2186.0 99.04 230400.0 101.08 78390.0 102.08 16230.0 103.11 86670.0 104.05 102700.0 105.02 1297000.0 105.94 1909000.0 107.08 5178000.0 108.07 50930.0 109.07 11180000.0 111.1 114100000.0 113.12 3835000.0 114.17 22150.0 115.01 252800.0 115.93 4394.0 117.09 820400.0 118.04 13560.0 119.13 2838000.0 120.06 663600.0 121.12 7190000.0 122.1 28210.0 123.11 3813000.0 125.09 766200.0 126.05 42460.0 127.11 548100.0 128.17 5537.0 129.03 157300.0 129.97 166100.0 131.1 2269000.0 132.06 221100.0 133.15 5839000.0 134.1 1460000.0 135.12 7999000.0 137.14 55940000.0 138.19 1663.0 139.15 1390000.0 140.15 38350.0 141.13 768100.0 142.04 6874.0 143.08 1400000.0 144.02 104700.0 145.09 2824000.0 146.0 357800.0 147.11 4405000.0 148.07 108400.0 149.13 29850000.0 151.12 19020000.0 152.2 23780.0 153.11 1177000.0 154.09 59180.0 155.11 1674000.0 156.08 86500.0 157.08 945400.0 158.06 305100.0 159.09 3267000.0 160.03 103100.0 161.1 7143000.0 162.06 145200.0 163.09 31360000.0 165.12 2149000.0 167.08 4018000.0 168.12 21900.0 169.09 3226000.0 170.13 12830.0 171.08 1263000.0 172.03 2595000.0 173.05 3526000.0 173.99 2455000.0 175.1 13740000.0 177.08 13440000.0 178.19 658.0 179.07 1817000.0 180.07 14530.0 181.07 5228000.0 182.12 9998.0 183.07 1546000.0 184.13 63570.0 185.09 1406000.0 185.99 357400.0 187.1 11740000.0 188.23 25760.0 189.1 4455000.0 191.07 5237000.0 193.08 6065000.0 194.1 5196.0 195.09 3655000.0 196.12 1933.0 197.03 449700.0 197.92 314600.0 199.1 1483000.0 199.98 480700.0 201.1 3374000.0 202.06 494300.0 203.14 33070000.0 205.09 3406000.0 207.1 4908000.0 209.09 1513000.0 211.1 1397000.0 212.11 33460.0 213.14 1252000.0 214.11 170900.0 215.06 973700.0 216.09 86230.0 217.1 2212000.0 219.11 7395000.0 220.25 1863.0 221.12 3203000.0 222.11 1197.0 223.11 498400.0 224.1 7547.0 225.08 177000.0 225.96 66680.0 227.11 2177000.0 228.08 78360.0 229.14 11360000.0 231.11 15730000.0 233.11 942100.0 235.11 1170000.0 236.19 8657.0 237.14 278700.0 237.8 2920.0 238.49 6219.0 239.23 132100.0 239.8 21680.0 240.55 61520.0 241.21 672500.0 242.11 268700.0 243.1 771500.0 243.98 18200.0 245.13 5991000.0 247.12 72530000.0 249.14 4377000.0 251.14 182600.0 251.98 14720.0 253.11 268900.0 253.95 44200.0 255.1 6335000.0 256.16 30860.0 257.1 1663000.0 258.31 30000.0 259.05 70810.0 259.61 3789.0 261.08 174400.0 262.42 3110.0 263.08 148100.0 264.08 19230.0 265.1 2888000.0 266.39 22440.0 267.13 114700.0 268.01 109000.0 269.06 1156000.0 270.05 144700.0 271.1 2311000.0 272.05 4830.0 273.05 998500.0 274.06 14980.0 275.04 443500.0 276.07 6681.0 276.99 50900.0 277.78 14230.0 278.58 9753.0 279.17 111700.0 281.13 2373000.0 283.1 1585000.0 284.2 78400.0 284.95 134100.0 285.75 42790.0 286.25 4796.0 287.03 171800.0 288.02 49490.0 289.03 248200.0 291.04 14670.0 291.77 293.0 292.35 7580.0 293.79 3794.0 295.1 128300.0 295.95 67250.0 297.08 3262000.0 299.11 20120000.0 301.09 1933000.0 302.43 1626.0 304.58 2567.0 305.09 69570.0 307.06 1371000.0 308.81 75510.0 309.58 98550.0 310.33 20210.0 311.37 1240.0 313.08 77270.0 313.81 16350.0 315.13 513700.0 319.09 1839.0 321.05 688.0 323.09 385300.0 325.09 24330000.0 327.1 646000.0 336.02 1317.0 339.33 2293.0 341.08 773600.0 343.12 25170000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JP PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-oxo-DPE (DPA n6) (LMFA04000119) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11-14,16,19H,2-4,9-10,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,19-16+ INCHIAUX=RTYLPIYBHGVBEX-XJLWXLEWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JP SCANS=242 51.39 6763.0 52.57 3289.0 53.29 10440.0 54.45 7549.0 55.1 171500.0 55.93 5450.0 57.03 15240000.0 57.94 2930.0 59.02 3644000.0 60.02 3207.0 61.37 2280.0 63.28 2587.0 64.0 301.0 65.09 890100.0 67.09 2190000.0 68.17 643.0 69.05 271100.0 71.03 796000.0 73.01 35050.0 77.02 56580.0 77.93 4006.0 79.12 628900.0 80.05 71150.0 81.08 1982000.0 83.05 1311000.0 84.04 1329.0 85.05 5131000.0 87.01 41100.0 89.47 1965.0 91.04 5066000.0 93.06 14630000.0 94.05 14880.0 95.07 1445000.0 97.04 15350000.0 99.06 1015000.0 101.01 82770.0 101.79 37420.0 102.35 14860.0 102.98 49550.0 103.92 150800.0 105.07 5104000.0 106.03 56090.0 107.09 8603000.0 108.15 21580.0 109.07 1008000.0 111.08 1678000.0 113.12 423300000.0 115.08 1901000.0 116.19 215.0 117.11 3440000.0 118.04 7483.0 119.11 34150000.0 120.1 110400.0 121.14 7449000.0 122.15 5030.0 123.1 683000.0 125.14 1465000.0 126.2 17130.0 127.12 1698000.0 128.2 27890.0 129.11 622900.0 129.97 219100.0 131.13 3054000.0 132.01 12750.0 133.14 59720000.0 134.14 23020.0 135.15 2256000.0 136.14 22640.0 137.13 2517000.0 139.14 115100000.0 141.16 831700.0 142.08 12260.0 143.11 1320000.0 144.1 80140.0 145.08 2029000.0 146.05 36180.0 147.14 26970000.0 149.12 4121000.0 150.06 2505.0 151.13 12140000.0 152.14 11810.0 153.15 14520000.0 155.1 736100.0 156.12 40260.0 157.13 1438000.0 158.07 72830.0 159.12 7100000.0 160.1 20610.0 161.13 2804000.0 162.09 52400.0 163.1 10100000.0 165.12 87650000.0 167.08 4022000.0 168.18 809.0 169.08 533500.0 170.03 17600.0 171.07 823400.0 171.84 89300.0 173.1 77190000.0 174.24 78870.0 175.02 1465000.0 176.03 2476000.0 177.06 9145000.0 178.09 92360.0 179.09 15690000.0 180.21 14020.0 181.14 1337000.0 182.26 9356.0 183.14 371000.0 185.08 18210000.0 186.18 14100.0 187.08 1341000.0 187.98 119500.0 189.08 6934000.0 191.1 55620000.0 193.11 8068000.0 195.15 1073000.0 197.06 216300.0 199.09 3600000.0 200.16 106600.0 201.12 32780000.0 202.25 661600.0 203.07 6911000.0 204.12 5928000.0 205.07 6169000.0 207.12 2232000.0 208.15 1070.0 209.11 961400.0 210.21 10720.0 211.11 1410000.0 212.06 12310.0 213.11 928000.0 214.11 65410.0 215.12 1238000.0 216.04 137100.0 217.11 10530000.0 218.21 28980.0 219.15 1220000.0 221.13 1850000.0 223.16 41830.0 224.39 42900.0 225.15 424400.0 226.03 27350.0 227.13 5272000.0 228.05 260700.0 229.1 14640000.0 230.2 3147000.0 231.17 2204000.0 232.2 11310.0 233.15 491500.0 234.63 4446.0 235.14 103000.0 235.96 52820.0 237.15 20980.0 238.31 7143.0 239.97 31690.0 241.09 686200.0 242.06 465300.0 243.1 2075000.0 244.02 175000.0 245.12 48440000.0 247.09 446200.0 248.69 90.0 249.25 35080.0 250.11 107.0 251.15 91870.0 252.12 10750.0 253.12 357200.0 254.14 42870.0 255.11 465700.0 256.04 121200.0 257.11 1822000.0 258.25 94060.0 259.0 31770.0 260.52 1488.0 261.86 429.0 264.03 4867.0 265.1 3606000.0 266.2 2333.0 267.02 9231.0 267.93 47280.0 269.11 325800.0 269.97 177900.0 271.12 2798000.0 272.3 35500.0 273.12 51850.0 273.93 4044.0 275.18 38000.0 276.08 3636.0 277.04 45210.0 277.58 2165.0 279.16 169100.0 279.73 1437.0 281.13 5624000.0 283.13 1692000.0 284.22 66630.0 285.2 6954.0 285.99 30230.0 287.02 43200.0 288.0 45420.0 289.13 102900.0 294.75 4059.0 295.52 32520.0 296.1 4246.0 297.12 2645000.0 299.12 131900000.0 301.12 934800.0 307.1 921600.0 308.88 8014.0 309.81 11080.0 310.58 864.0 311.19 10290.0 312.88 7411.0 313.94 6934.0 315.08 177100.0 315.74 1105.0 321.31 2117.0 323.53 2434.0 325.1 14530000.0 326.69 4131.0 327.21 90790.0 341.1 214600.0 343.11 54580000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JQ PEPMASS=375.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=AT-Resolvin D1 (LMFA04030005) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21+/m1/s1 INCHIAUX=OIWTWACQMDFHJG-BJEBZIPWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JQ SCANS=243 57.1 24190.0 57.87 316.0 58.55 4315.0 59.11 92970.0 61.12 362.0 65.34 4728.0 67.05 8597.0 69.08 391500.0 71.0 35800.0 72.48 6671.0 73.09 33000.0 76.82 681.0 77.47 485.0 78.95 31220.0 80.06 2960.0 81.1 12500.0 82.59 7828.0 83.33 30550.0 84.99 131800.0 87.0 29380.0 91.07 175600.0 92.96 197600.0 94.98 179900.0 97.05 2090000.0 98.41 3271.0 99.06 37640.0 102.98 3034.0 105.08 38170.0 106.03 137700.0 107.11 376800.0 108.2 17100.0 109.08 217900.0 110.22 4240.0 111.04 345500.0 113.06 251000.0 113.6 2157.0 115.01 58480.0 116.56 5570.0 117.11 405500.0 119.09 405900.0 119.88 4130.0 121.13 3013000.0 123.07 286600.0 124.28 21930.0 125.12 224100.0 126.05 7117.0 127.07 134800.0 127.71 257.0 128.26 9205.0 129.24 6984.0 130.31 2440.0 130.85 16300.0 131.71 11090.0 133.11 441000.0 134.08 66140.0 135.13 4501000.0 137.19 347000.0 138.03 303.0 138.77 11700.0 139.31 69760.0 141.1 10330000.0 142.58 3398.0 143.16 108000.0 143.88 1490.0 145.1 226100.0 146.01 39570.0 146.77 7328.0 147.31 102300.0 148.34 1143.0 149.07 60560.0 150.3 15420.0 151.21 79040.0 151.86 2095.0 152.58 18520.0 153.31 44290.0 154.28 1640.0 155.07 173.0 157.12 23550.0 158.21 7816.0 159.16 238300.0 160.1 17580.0 161.06 147000.0 161.61 24330.0 162.93 139300.0 164.01 2272000.0 165.16 47040.0 166.99 17290.0 167.71 3587.0 168.43 31200.0 169.09 52340.0 170.12 117300.0 171.14 399700.0 172.14 1736.0 173.0 50680.0 174.17 2851.0 175.13 270500.0 177.06 219600.0 177.63 13380.0 178.28 26560.0 179.0 120700.0 179.55 5693.0 180.79 2763.0 182.22 736.0 182.82 4849.0 183.46 8458.0 184.12 3784.0 185.08 90750.0 185.94 14530.0 186.93 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14900.0 286.77 28490.0 287.29 901.0 287.99 31170.0 289.3 3936.0 289.96 556.0 290.47 5709.0 295.11 174800.0 296.85 7403.0 298.88 2852.0 303.11 19290.0 304.6 15080.0 305.2 2984.0 306.14 14330.0 307.4 818.0 313.05 106000.0 317.15 1116.0 318.91 1242.0 320.8 6995.0 321.35 7374.0 331.14 167800.0 331.67 1817.0 332.86 644.0 334.45 5561.0 339.06 52080.0 342.25 1906.0 352.51 976.0 357.06 65930.0 357.6 5497.0 366.71 6321.0 368.58 2746.0 375.06 1066000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JR PEPMASS=353.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-epi-8-F2t-IsoP (LMFA03110024) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=MZYZWZXTHYCVHQ-VCKDCIDJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JR SCANS=244 54.66 3804.0 55.31 12980.0 57.0 43880.0 58.5 4121.0 59.04 80940.0 60.93 503.0 66.62 1244.0 67.14 15620.0 69.28 15230.0 71.02 139000.0 73.15 10460.0 76.86 658.0 78.75 453.0 81.06 27170.0 82.99 239900.0 83.9 1562.0 84.66 8013.0 87.26 11810.0 91.2 14150.0 92.63 9174.0 93.15 118300.0 94.65 803.0 95.15 27570.0 96.3 3624.0 97.21 42010.0 99.35 14400.0 101.1 3385.0 104.75 4278.0 105.44 7085.0 107.04 154100.0 107.85 16940.0 109.07 569500.0 109.99 26870.0 111.1 3364000.0 113.14 517900.0 115.15 31220.0 117.14 5100.0 119.04 33840.0 121.15 120400.0 122.91 55730.0 123.59 2829.0 125.08 244800.0 127.1 13350000.0 129.25 12130.0 131.88 1394.0 133.05 117400.0 135.14 829100.0 136.4 21820.0 137.11 270000.0 139.1 262000.0 141.24 23490.0 145.86 5440.0 147.09 7580.0 147.88 2151.0 149.0 37620.0 150.05 11540.0 151.06 198800.0 151.79 20300.0 153.11 883800.0 155.06 13460000.0 158.87 34930.0 161.12 4776000.0 163.11 2655000.0 164.15 7818.0 165.05 390700.0 167.13 109300.0 167.95 8111.0 168.99 176800.0 171.05 809300.0 171.94 18760.0 172.51 963.0 173.19 11240.0 175.11 28320.0 175.87 14330.0 177.03 258600.0 177.82 27590.0 179.09 3030000.0 181.06 6853000.0 185.35 18650.0 186.99 34760.0 187.69 23270.0 188.39 14790.0 189.13 325800.0 190.25 5630.0 191.1 108200.0 192.09 5844.0 193.05 64400.0 193.94 1103.0 195.01 906500.0 196.87 17010.0 197.58 5924.0 199.1 524.0 200.09 25190.0 201.22 282300.0 202.1 7113.0 202.82 2770.0 203.43 2412.0 207.08 885000.0 208.42 38790.0 213.12 12630.0 214.09 4705.0 215.85 4093.0 217.21 286400.0 219.18 304200.0 220.26 2031.0 221.11 789.0 223.25 61260.0 227.12 51480.0 228.42 539.0 229.28 104600.0 230.77 888.0 232.19 6771.0 235.13 53830.0 237.17 17370.0 238.36 6103.0 239.27 11590.0 240.68 5561.0 241.22 3187.0 241.72 5396.0 242.97 15240.0 243.48 554.0 244.49 11690.0 245.19 52770.0 247.11 625200.0 248.58 16490.0 253.03 2981.0 255.14 3496000.0 256.19 949.0 257.17 19110.0 258.95 7295.0 261.01 139900.0 261.72 11490.0 263.13 2346000.0 265.12 62790.0 271.37 37290.0 273.08 2955000.0 274.92 55130.0 275.53 21380.0 276.11 2743.0 277.08 4063.0 278.53 1590.0 279.26 23420.0 281.1 175800.0 281.63 10890.0 289.07 666400.0 291.07 5408000.0 297.48 6609.0 299.1 4607000.0 301.25 8415.0 305.02 20830.0 306.69 9816.0 307.29 36420.0 309.07 9526000.0 313.38 2011.0 314.9 38370.0 315.52 5767.0 317.08 6798000.0 321.04 3466.0 324.51 5367.0 335.09 14380000.0 351.27 2594.0 353.09 70590000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JS PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-OxoODE (LMFA02000251) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+ INCHIAUX=LUZSWWYKKLTDHU-SIGMCMEVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JS SCANS=245 52.52 1318.0 56.74 111000.0 57.96 10670.0 66.57 2475.0 68.96 18350.0 70.38 1648.0 71.01 8150.0 72.69 1294.0 73.6 799.0 75.05 495.0 77.33 457.0 79.63 14150.0 80.88 17440.0 82.22 4176.0 82.85 39170.0 92.83 29620.0 95.09 53450.0 96.88 290300.0 98.78 8858.0 101.09 5821.0 104.48 567.0 106.04 21280.0 107.13 3357.0 111.15 14570.0 112.56 1627.0 113.12 37410.0 120.23 4877.0 120.97 57400.0 122.94 228500.0 123.45 6251.0 125.02 707600.0 126.93 18470.0 133.04 287.0 134.17 5885.0 137.14 2332.0 138.79 27140.0 139.39 7410.0 141.04 238300.0 148.03 9030.0 148.97 298300.0 150.16 767.0 151.0 47850.0 153.09 5814.0 155.41 876.0 162.93 3753.0 166.69 23700.0 167.28 28530.0 168.72 21440.0 169.3 9457.0 171.21 4157.0 175.76 1132.0 177.82 279.0 180.49 2819.0 181.27 3925.0 183.1 524.0 184.97 1495000.0 187.16 1515.0 188.6 243.0 196.98 487500.0 202.57 3305.0 204.66 7691.0 207.08 4027.0 208.58 8307.0 209.2 1161.0 210.79 8665.0 211.44 3044.0 214.33 2628.0 219.38 1150.0 222.77 3322.0 225.1 13860.0 226.38 2200.0 228.3 3847.0 229.28 1377.0 232.83 10460.0 233.41 3435.0 235.47 1820.0 242.88 2650.0 246.0 1935.0 247.37 8006.0 249.1 15200.0 251.13 4183.0 256.74 1768.0 257.33 3239.0 263.73 451.0 264.6 1656.0 273.1 3331.0 274.89 37690.0 275.45 4861.0 276.28 3606.0 293.05 1239000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JT PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(E),12(Z),14(E)-9,16-DiHOTrE (LMFA02000429) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C=C\C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16-17,19-20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6-,12-8+,14-10+ INCHIAUX=MFZRTUAMBHHFIO-KSRQSNCLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JT SCANS=246 54.83 6267.0 56.85 10270.0 58.87 26800.0 66.7 6921.0 69.22 7869.0 70.86 437500.0 78.81 16780.0 79.67 761.0 80.95 47320.0 82.43 2302.0 83.01 11680.0 85.17 7020.0 86.96 77.0 87.95 1214.0 90.91 2968.0 92.75 14540.0 94.98 23600.0 96.83 143300.0 97.41 4290.0 98.82 6602.0 101.23 1956.0 103.39 1473.0 105.14 2702.0 105.99 3321.0 106.8 54210.0 107.38 3597.0 108.22 3616.0 108.8 26790.0 109.43 798.0 110.83 11360.0 111.35 3524.0 112.59 2530.0 118.51 2410.0 119.09 41680.0 120.52 3425.0 121.03 149300.0 122.82 39740.0 125.03 178200.0 126.84 5357.0 127.53 122.0 129.11 1932.0 133.03 24400.0 134.0 1362.0 134.86 12180.0 135.78 1809.0 137.01 1336000.0 138.59 3029.0 139.11 36640.0 140.36 1220.0 141.07 61120.0 146.45 939.0 147.0 27970.0 147.72 2515.0 148.75 6288.0 149.36 4755.0 150.73 854.0 151.57 3184.0 152.42 646.0 152.99 21760.0 154.81 138.0 156.88 28890.0 157.43 5113.0 158.85 1228.0 161.59 2031.0 162.48 505.0 163.0 87510.0 164.93 17590.0 166.96 19240.0 167.76 3737.0 170.93 4346000.0 174.8 29470.0 175.38 8142.0 176.85 5812.0 177.39 206.0 180.98 82590.0 182.51 10420.0 183.18 16880.0 184.96 864800.0 189.05 11650.0 189.6 871.0 190.84 14680.0 191.6 5779.0 192.85 60160.0 193.39 6680.0 194.83 57300.0 196.97 71080.0 202.62 780.0 203.16 2336.0 205.44 9855.0 206.47 4887.0 207.02 193500.0 208.84 51340.0 210.8 28700.0 211.36 3027.0 212.92 6938.0 213.5 9597.0 214.75 931.0 216.89 35150.0 217.45 3927.0 219.02 265300.0 220.7 3395.0 221.57 1149.0 223.0 19920.0 226.7 4905.0 228.47 788.0 231.24 3005.0 232.51 7301.0 233.05 195400.0 234.36 2505.0 235.04 128300.0 236.98 294800.0 244.69 2193.0 247.06 132500.0 247.61 6674.0 249.73 246.0 250.97 1343000.0 252.57 3534.0 253.27 600.0 255.04 3224.0 261.59 3041.0 263.08 2305.0 265.09 3928.0 267.6 3827.0 270.53 1456.0 271.38 2136.0 272.98 187100.0 275.07 2523.0 289.36 14130.0 290.97 4715000.0 306.6 3608.0 307.54 1926.0 308.96 1450000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JU PEPMASS=315.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10,13-Dihydroxystearic acid (LMFA02000413) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)CCC(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H36O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) INCHIAUX=NMQSHRONGDFSQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JU SCANS=247 54.44 178.0 55.19 848.0 55.7 701.0 56.79 56060.0 70.87 67050.0 78.58 3636.0 79.99 405.0 82.19 1333.0 83.71 4520.0 84.68 2191.0 85.39 257.0 93.15 1170.0 96.81 41450.0 98.89 503900.0 101.31 437.0 105.13 268.0 111.05 12740.0 112.81 35870.0 113.35 5359.0 114.5 3877.0 115.24 8035.0 116.32 2986.0 120.58 873.0 121.13 7431.0 124.95 17890.0 127.01 532900.0 129.41 939.0 132.48 283.0 133.03 2907.0 135.16 1233.0 136.66 11850.0 138.47 178.0 138.98 91670.0 141.03 470600.0 142.39 3294.0 145.21 914.0 152.51 672.0 154.1 10390.0 155.01 21300.0 156.39 8133.0 156.99 29590.0 158.38 808.0 161.96 1284.0 163.28 3735.0 165.43 1388.0 166.41 2838.0 166.99 32540.0 167.51 759.0 168.99 437700.0 169.52 6323.0 174.49 972.0 176.48 2976.0 177.22 2499.0 177.76 615.0 178.93 34960.0 179.53 5294.0 180.24 517.0 181.38 1615.0 181.97 1905.0 183.05 26.0 184.95 1684000.0 187.41 788.0 188.89 7830.0 191.74 1715.0 195.88 1443.0 196.98 900600.0 197.85 3539.0 200.37 1416.0 201.2 3104.0 202.46 2366.0 203.09 359.0 209.91 798.0 210.84 7683.0 213.45 331.0 215.08 121500.0 215.66 2350.0 218.85 764.0 219.99 1032.0 220.58 1097.0 221.1 350.0 222.47 176.0 223.13 8127.0 224.17 1961.0 224.76 272.0 232.9 1527.0 236.97 2998.0 239.32 9074.0 242.88 49270.0 243.43 1145.0 247.26 3752.0 249.27 20630.0 250.44 178.0 251.0 66230.0 251.65 5893.0 254.34 2054.0 257.02 341.0 258.89 9294.0 260.75 4649.0 261.47 239.0 264.58 873.0 268.64 5201.0 269.16 51200.0 272.38 508.0 275.38 627.0 276.99 14230.0 279.02 303300.0 279.75 2243.0 282.66 834.0 283.37 1607.0 284.95 1334.0 292.92 78760.0 294.99 293700.0 295.51 6824.0 296.99 2497000.0 302.83 626.0 310.92 33840.0 313.01 2304000.0 315.02 12330000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JV PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-(5-pentylfuran-2-yl)-nonanoic acid (LMFA01150042) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCc1ccc(CCCCCCCCC(=O)O)o1 INCHI=InChI=1S/C18H30O3/c1-2-3-8-11-16-14-15-17(21-16)12-9-6-4-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20) INCHIAUX=BJTONYHCPUUWFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JV SCANS=248 53.94 400.0 56.32 1586.0 56.85 17610.0 58.93 15040.0 65.02 448.0 67.04 650.0 68.49 239.0 70.94 11130.0 72.91 3105.0 81.02 2950.0 82.91 2950.0 84.72 10580.0 87.32 1912.0 90.65 3202.0 92.5 4207.0 93.08 1163.0 94.83 17620.0 98.47 1153.0 99.04 9033.0 100.79 349.0 106.7 8845.0 111.54 1821.0 112.93 185000.0 113.46 6235.0 114.78 1510.0 115.31 232.0 117.37 1126.0 122.66 4447.0 125.22 5456.0 126.38 1405.0 128.8 3880.0 129.39 1278.0 134.58 6833.0 135.18 13120.0 137.28 1327.0 139.06 77070.0 140.64 5635.0 141.22 4278.0 143.0 2292.0 146.88 5233.0 149.44 1474.0 150.44 4125.0 151.04 5653.0 153.4 3861.0 154.79 14000.0 155.43 5019.0 156.76 10150.0 157.55 1350.0 158.9 7337.0 163.45 4211.0 165.48 1287.0 168.48 1467.0 170.76 4207.0 172.68 472.0 173.76 175.0 174.38 1417.0 175.09 8814.0 177.13 61260.0 178.11 1474.0 178.9 36120.0 181.15 1147.0 183.33 3796.0 185.27 5097.0 185.82 1949.0 188.57 3019.0 191.01 3353.0 193.34 1934.0 194.5 1062.0 195.1 27320.0 196.78 1302.0 198.96 138000.0 199.5 3361.0 200.18 490.0 205.07 12320.0 206.78 3372.0 210.6 7013.0 213.3 2734.0 214.81 1135.0 216.9 2151.0 217.62 3970.0 218.33 7184.0 221.51 17790.0 222.66 705.0 223.16 3968.0 225.04 5166.0 226.64 1280.0 229.28 3180.0 231.52 4836.0 237.05 4641.0 248.99 40380.0 249.51 5197.0 257.0 1124.0 259.35 1200.0 262.93 2666.0 266.69 3738.0 272.44 3472.0 274.85 11300.0 293.0 3796000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JW PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Coriolic acid (LMFA02000154) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ INCHIAUX=HNICUWMFWZBIFP-BSZOFBHHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JW SCANS=249 195.0241 675000.0 213.0304 242500.0 277.1604 992500.0 295.1949 3085000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JX PEPMASS=289.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-HOPE (LMFA02000465) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H26O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-13,15,17,19H,2,5,7,14,16H2,1H3,(H,20,21)/b4-3-,9-6-,11-8-,13-10-,15-12+ INCHIAUX=GZQPVGDQAXOOMC-WVMKNTHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JX SCANS=252 55.12 624.0 56.36 2003.0 56.96 12720.0 66.91 69280.0 69.05 7218.0 70.82 4257.0 71.41 1525.0 72.97 874.0 75.07 239.0 78.97 3233.0 80.88 174500.0 81.92 2282.0 84.46 1429.0 85.05 1375.0 90.73 5614.0 92.81 10990.0 94.24 453.0 94.83 22490.0 95.45 2947.0 96.66 1267.0 98.88 4302.0 104.82 8897.0 105.68 5950.0 106.92 2545000.0 108.96 511600.0 111.17 1425.0 112.96 2487.0 117.28 105.0 118.95 122900.0 120.13 5016.0 121.04 79020.0 123.25 3221.0 126.63 1430.0 130.53 812.0 131.16 8828.0 132.49 1855.0 133.05 32810.0 133.77 2170.0 134.98 1115000.0 136.04 12920.0 136.96 235800.0 137.48 1078.0 139.09 1876.0 140.72 410.0 142.21 199.0 144.67 1361.0 145.2 10410.0 146.56 814.0 148.77 8474.0 149.34 348.0 150.4 1427.0 150.98 168000.0 151.94 670.0 152.82 9639.0 153.49 1166.0 156.94 17660.0 158.45 2168.0 159.01 106700.0 160.57 3503.0 161.25 12800.0 162.99 172300.0 164.61 274.0 168.88 2249.0 170.45 149.0 170.95 4972.0 173.22 2041.0 174.96 42770.0 175.76 1769.0 176.54 13850.0 177.06 114300.0 178.94 14330.0 179.99 32130.0 183.01 4945.0 188.96 218400.0 190.09 3752.0 191.08 3159.0 194.63 492.0 196.7 5663.0 197.34 1276.0 198.83 3120.0 200.84 10550.0 201.43 1488.0 202.93 6507.0 206.45 512.0 210.5 2445.0 211.34 451.0 215.78 2508.0 217.45 2108.0 218.83 3019.0 222.62 1017.0 223.15 3082.0 225.45 3040.0 226.53 836.0 227.07 250100.0 227.64 2709.0 240.94 6358.0 242.71 2281.0 243.32 2922.0 245.0 288700.0 246.44 779.0 251.38 918.0 257.08 1006.0 268.33 1079.0 271.53 361.0 281.22 896.0 288.94 376800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JY PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-HOTE (LMFA02000466) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,6,8-9,11-12,15,17,19H,2,5,7,10,13-14,16H2,1H3,(H,20,21)/b4-3-,9-6-,11-8-,15-12+ INCHIAUX=YUVVYHALXOFCQY-MJDRYVKYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JY SCANS=253 54.89 12660.0 56.83 76160.0 58.86 742000.0 62.92 2053.0 64.9 5333.0 66.77 74840.0 68.81 229200.0 70.36 7130.0 70.86 373200.0 73.26 428.0 74.74 1262.0 76.89 1257.0 79.15 6422.0 79.85 8434.0 80.85 194000.0 81.99 72400.0 82.89 217000.0 84.52 17180.0 87.24 2515.0 90.38 9324.0 90.96 164700.0 92.92 131800.0 93.79 5018.0 94.92 262500.0 96.85 53460.0 97.37 3968.0 98.8 3197.0 100.67 1455.0 102.7 2599.0 103.52 3201.0 104.86 32630.0 105.89 15730.0 106.77 86400.0 107.44 16010.0 109.0 747700.0 110.67 30170.0 111.27 9214.0 112.84 10490.0 113.52 3966.0 114.2 6672.0 115.02 21620.0 116.81 70290.0 117.35 8295.0 118.88 216200.0 120.95 219100.0 121.5 8261.0 123.0 62150.0 123.51 3584.0 124.93 6927.0 126.81 41910.0 127.35 5015.0 128.03 3881.0 129.18 1824.0 130.87 2046.0 132.45 5163.0 132.96 81620.0 134.94 635900.0 137.01 3012000.0 138.37 2364.0 139.0 105800.0 140.6 12910.0 144.01 364.0 144.58 3968.0 145.13 13160.0 147.06 105400.0 149.02 115100.0 151.01 201800.0 152.98 8519000.0 154.2 23420.0 155.18 13620.0 155.71 869.0 156.85 1403.0 157.45 2798.0 158.41 1681.0 158.97 34520.0 160.97 93410.0 161.53 8228.0 162.92 1644000.0 168.83 2479.0 170.43 1450.0 171.16 21680.0 172.05 492.0 172.84 2142.0 173.34 2389.0 175.0 780300.0 176.03 1864.0 176.78 46860.0 177.42 6218.0 178.08 3724.0 178.83 61410.0 179.41 11300.0 180.93 5404000.0 182.31 110300.0 183.19 38790.0 184.84 9478.0 185.44 1174.0 188.46 2213.0 188.97 30350.0 189.75 2760.0 190.97 34620.0 191.6 4357.0 192.91 37580.0 194.89 56150.0 195.64 3511.0 196.95 264900.0 198.93 3155.0 200.19 1597.0 200.97 142100.0 201.49 11310.0 202.53 2182.0 203.05 23850.0 203.96 2665.0 205.31 4767.0 206.37 5279.0 208.96 118000.0 212.85 5290.0 213.69 2847.0 215.85 1273.0 216.99 24810.0 218.15 8725.0 218.99 45140.0 219.58 1759.0 220.89 13590.0 224.75 1558.0 225.93 549.0 229.07 1760000.0 230.02 804.0 230.98 11960.0 235.07 31170.0 236.93 22740.0 237.45 4090.0 240.0 4494.0 241.19 1239.0 242.05 1562.0 242.82 12500.0 243.44 5139.0 245.02 24200.0 247.04 389500.0 248.51 1516.0 250.42 1568.0 252.63 2908.0 253.37 3014.0 254.5 940.0 255.03 106700.0 256.87 6956.0 260.75 7772.0 262.44 1669.0 263.01 30130.0 272.97 1171000.0 275.36 316.0 278.48 3066.0 286.38 3328.0 288.8 8117.0 290.98 4390000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000JZ PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-HOTrE (LMFA02000467) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/CCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11-12,15,17,19H,2,5-7,9-10,13-14,16H2,1H3,(H,20,21)/b4-3-,11-8-,15-12+ INCHIAUX=DOXKSWPVZWGPDC-STYPZPEKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000JZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000JZ SCANS=254 54.98 1840.0 56.73 42560.0 57.34 2188.0 58.89 91000.0 66.99 2327.0 68.95 15390.0 70.73 25100.0 76.71 651.0 79.97 9308.0 80.95 10210.0 82.0 2709.0 82.95 61860.0 84.46 2205.0 87.03 4706.0 92.78 7493.0 93.84 629.0 94.64 15140.0 95.29 1339.0 96.48 1790.0 97.03 35910.0 98.98 8905.0 105.32 2354.0 106.83 18710.0 107.89 4164.0 108.98 781100.0 110.46 2429.0 110.96 20710.0 112.55 2266.0 113.39 10100.0 116.36 1992.0 118.68 7370.0 119.3 3269.0 119.94 2412.0 120.96 36950.0 123.09 15850.0 124.47 256.0 125.0 13720.0 126.92 34680.0 127.44 4594.0 132.98 790.0 134.96 31070.0 136.96 338500.0 139.01 953700.0 140.22 5107.0 142.97 2328.0 146.65 1449.0 147.38 5356.0 148.77 14770.0 153.03 253600.0 154.97 3417000.0 156.88 12450.0 162.9 23810.0 163.41 2337.0 164.06 1658.0 164.89 206400.0 166.98 23170.0 168.64 6763.0 173.85 273.0 175.06 8116.0 176.61 32980.0 177.15 244400.0 179.48 372.0 180.51 1329.0 181.09 18110.0 182.93 28230000.0 188.99 43650.0 190.51 10340.0 191.06 55280.0 191.96 84950.0 195.33 1882.0 196.89 44840.0 198.94 228700.0 199.64 8430.0 200.33 1024.0 202.92 16430.0 203.5 2622.0 205.22 9131.0 208.07 1728.0 209.26 10800.0 210.9 72460.0 214.3 391.0 216.6 1454.0 217.93 6343.0 218.68 2682.0 222.8 8458.0 223.35 11910.0 224.85 7079.0 226.57 1503.0 228.37 7353.0 231.06 482800.0 233.84 1712.0 234.56 5757.0 235.26 8631.0 237.04 32460.0 238.98 8872.0 241.76 2401.0 242.52 747.0 244.89 5457.0 249.06 14630.0 250.23 3905.0 255.04 10680.0 256.98 82170.0 258.84 2447.0 260.25 2224.0 260.87 287.0 263.4 2827.0 264.91 61140.0 270.42 966.0 272.45 8891.0 275.0 3331000.0 290.98 115800.0 293.0 13360000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000K0 PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-keto stearic acid (LMFA02000246) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) INCHIAUX=BGKROBBCCGUUCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000K0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000K0 SCANS=255 53.05 490.0 54.63 4792.0 56.38 7903.0 56.9 270800.0 59.19 655.0 62.03 2026.0 68.92 30780.0 70.96 65590.0 79.64 9470.0 80.24 168.0 80.78 9617.0 82.35 2009.0 82.9 21460.0 84.83 3612.0 95.79 419.0 97.71 1432.0 102.92 908.0 105.03 4484.0 108.93 5678.0 109.72 556.0 110.93 109700.0 113.52 202.0 118.57 1983.0 119.91 2582.0 123.15 608.0 125.19 2171.0 126.9 36230.0 127.55 1063.0 128.41 2550.0 130.88 440.0 137.03 76580.0 139.01 1715000.0 140.95 33380.0 144.65 2680.0 147.16 333.0 148.01 1404.0 152.11 1301.0 155.04 1644000.0 158.7 826.0 165.0 3272.0 166.03 3571.0 167.0 441400.0 168.65 6221.0 169.2 42790.0 171.12 5489.0 172.61 8661.0 176.44 482.0 180.77 2077.0 185.3 2330.0 186.89 523.0 192.64 9397.0 200.6 678.0 204.35 1013.0 205.13 2940.0 206.75 2865.0 214.74 10040.0 215.24 3034.0 217.4 4323.0 218.98 1186.0 223.08 13990.0 225.1 85080.0 225.85 7217.0 226.59 2589.0 227.2 425.0 229.05 3881.0 235.44 1341.0 238.39 609.0 242.38 2139.0 246.1 1103.0 249.39 1801.0 251.03 215900.0 253.12 1462000.0 260.97 4939.0 261.94 2406.0 264.86 2154.0 269.25 425.0 270.21 227.0 276.91 3891.0 278.92 12670.0 279.66 6809.0 283.13 1287.0 294.53 270.0 295.05 203.0 297.01 14060000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000K1 PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11(E),15(Z)-10-HODE (LMFA02000430) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC/C=C/C(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,11,14,17,19H,2,5-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,14-11+ INCHIAUX=VXGQTAWXMKTSEQ-DSBCBKPPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000K1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000K1 SCANS=256 58.6 7762.0 62.82 1266.0 66.7 508.0 68.98 14640.0 75.07 1310.0 79.71 123.0 80.29 6413.0 80.93 268.0 83.02 6760.0 84.47 1544.0 90.37 484.0 92.84 2711.0 95.19 594.0 98.58 3954.0 102.83 122.0 106.56 2069.0 107.16 830.0 107.67 1524.0 108.88 73360.0 110.69 5008.0 118.59 4870.0 120.71 478.0 122.95 4195.0 125.01 1366.0 128.99 4163.0 129.51 711.0 133.2 337.0 133.72 78.0 136.96 7610.0 138.22 1695.0 138.92 10630.0 139.5 1396.0 141.05 58040.0 148.78 2934.0 149.36 595.0 153.1 5731.0 154.34 1356.0 155.01 21560.0 155.78 5567.0 156.48 2079.0 157.04 1035.0 160.8 2035.0 163.34 5531.0 164.89 7799.0 165.41 1710.0 169.04 17190.0 171.41 818.0 174.75 600.0 175.33 1726.0 176.79 2061.0 178.94 5338.0 180.82 1585.0 182.35 1203.0 184.97 2642000.0 187.38 485.0 188.89 5472.0 189.44 1136.0 191.6 817.0 192.33 286.0 193.65 1019.0 195.53 778.0 196.72 311.0 197.42 504.0 198.54 1372.0 201.13 1523.0 201.82 703.0 203.26 7943.0 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447.0 274.93 5186.0 278.96 1282.0 281.71 537.0 290.94 179.0 293.0 416900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000K4 PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-hydroxy-11E-octadecenoic acid (LMFA01050560) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC/C=C/C(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+ INCHIAUX=VALAUXDVLYFOEG-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000K4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000K4 SCANS=259 56.67 17720.0 58.28 6776.0 59.01 5618.0 68.78 7401.0 70.8 10450.0 77.07 538.0 81.07 3425.0 83.03 14740.0 96.94 10260.0 99.06 10980.0 100.52 288.0 104.47 4012.0 105.84 175.0 108.74 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290.67 25440.0 291.21 47470.0 292.99 1925000.0 297.16 4516.0 298.72 8299.0 300.85 756.0 309.0 167500.0 311.01 3332000.0 327.32 1271.0 329.0 56800000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000K7 PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-OH-trans-12(13)-EpOME (LMFA02000468) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C(O)/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10- INCHIAUX=UZCLYICSWADYGM-BENRWUELSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000K7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000K7 SCANS=262 51.04 1394.0 52.4 252.0 52.91 18040.0 54.82 58530.0 56.93 1595000.0 57.89 775400.0 58.81 1830000.0 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243.63 1276.0 244.89 24610.0 245.46 3371.0 247.06 598600.0 249.05 2074000.0 250.27 15000.0 252.87 9995.0 254.08 3894.0 254.73 10990.0 255.36 22170.0 257.01 338100.0 259.06 13170.0 261.25 2713.0 262.03 409.0 262.84 65590.0 263.41 12930.0 265.02 3632000.0 266.45 3284.0 267.07 68990.0 268.08 2397.0 269.04 4624.0 272.98 95990.0 274.99 4498000.0 276.85 1225.0 279.3 1294.0 281.01 234900.0 282.97 68950.0 287.99 298.0 289.17 5018.0 290.98 529400.0 293.0 26420000.0 298.74 1459.0 308.96 113400.0 309.49 7242.0 311.0 11620000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000K8 PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),12(Z)-10-HODE (LMFA02000443) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)CC/C=C\CCCCC(=O)O 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169.55 3530.0 170.81 4663.0 178.55 7726.0 179.08 2428.0 180.1 3829.0 180.76 14100.0 181.43 10170.0 182.95 19240000.0 186.7 10270.0 193.02 8436.0 194.52 3804.0 202.77 730.0 205.3 952.0 206.43 4915.0 219.1 1028.0 220.49 266.0 229.17 3344.0 232.84 23140.0 233.47 1238.0 236.46 4313.0 237.01 4798.0 249.02 16070.0 250.6 2512.0 252.65 1931.0 258.82 34050.0 259.53 2025.0 277.0 1689000.0 293.03 237800.0 295.0 33250000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000K9 PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-OH-9(10)-EpOME (LMFA02000407) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C(O)C1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9- INCHIAUX=RQBBZCMCNSJACV-XFXZXTDPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000K9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000K9 SCANS=264 54.65 910.0 55.19 3234.0 56.86 122400.0 58.05 16790.0 58.96 24350.0 61.21 183.0 66.82 4085.0 68.72 9017.0 70.34 1736.0 70.86 25870.0 72.74 9848.0 73.27 823.0 77.29 1445.0 78.84 695.0 79.76 17370.0 80.72 13430.0 81.49 5821.0 82.29 17360.0 82.96 81160.0 83.85 3426.0 84.64 26150.0 85.27 1138.0 86.56 6755.0 88.71 2715.0 91.08 2245.0 92.74 5150.0 93.31 2286.0 94.39 3821.0 94.92 2902.0 97.03 72940.0 98.71 10760.0 99.37 2764.0 101.37 1331.0 102.57 319.0 104.73 4048.0 105.3 2798.0 106.96 5877.0 107.91 1063.0 108.77 34460.0 109.42 905.0 110.98 20180.0 112.94 25010.0 115.04 6443.0 118.91 212.0 121.02 500500.0 122.02 3818.0 122.97 108200.0 125.03 507500.0 127.03 1092000.0 130.55 1552.0 131.18 282.0 135.03 4297.0 137.0 233000.0 139.03 4399000.0 140.97 211500.0 142.98 8733.0 145.32 2795.0 146.66 6814.0 147.29 11320.0 148.9 69330.0 150.97 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11840.0 265.65 771.0 266.6 9303.0 277.0 1689000.0 292.53 332.0 293.1 29830.0 295.0 2906000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KD PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12(Z),15(Z)-10-oxo-ODE (LMFA02000433) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11H,2,5-7,9-10,12-16H2,1H3,(H,20,21)/b4-3-,11-8- INCHIAUX=HIAXPMGDNFNROF-MLQKXRJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KD SCANS=268 53.83 1219.0 56.93 96440.0 57.85 1140.0 58.9 2738.0 65.02 574.0 67.04 2859.0 68.66 7196.0 70.41 1177.0 79.65 6603.0 80.3 879.0 81.71 8165.0 82.55 7820.0 92.39 473.0 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COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-hydroxy-12Z-octadecenoic acid (LMFA02000345) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8- INCHIAUX=WVYIZGMCLSGZGG-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KE SCANS=269 56.97 390.0 68.76 1879.0 80.0 2781.0 89.11 251.0 92.47 1087.0 93.17 2416.0 93.8 814.0 95.28 456.0 109.27 1378.0 111.11 15360.0 112.54 273.0 113.19 3779.0 119.19 4037.0 124.82 2377.0 128.36 3870.0 129.3 5036.0 131.11 14430.0 132.94 1081.0 139.01 44620.0 141.01 75370.0 141.51 2326.0 144.88 8443.0 147.75 941.0 149.49 1436.0 151.26 1633.0 152.83 7273.0 154.68 35.0 155.99 1866.0 166.98 291800.0 178.36 1898.0 178.88 1692.0 181.02 1755.0 184.96 43920000.0 187.78 1924.0 188.51 1904.0 191.39 278.0 193.39 2421.0 202.43 2319.0 206.89 580.0 208.5 1094.0 221.22 1110.0 222.92 2521.0 227.76 1640.0 229.2 2029.0 231.24 10360.0 239.83 2557.0 241.36 2378.0 243.45 1621.0 251.24 7612.0 253.45 7775.0 259.1 3859.0 260.99 30980.0 265.0 880.0 267.85 261.0 268.55 949.0 279.03 3113000.0 294.99 313500.0 297.02 56060000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KF PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-12,13-DiHODE (LMFA02000046) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8- INCHIAUX=RGRKFKRAFZJQMS-OOHFSOINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KF SCANS=272 56.66 4160.0 57.85 544900.0 59.04 26820.0 66.96 441.0 68.32 591.0 68.88 2297.0 70.89 23990.0 72.85 218000.0 74.4 2792.0 79.49 14060.0 80.2 39110.0 81.05 20420.0 84.04 22690.0 90.38 1755.0 90.91 27310.0 94.84 9213.0 96.44 7856.0 97.11 45290.0 97.79 5795.0 98.96 51340.0 105.09 686.0 107.15 12410.0 108.91 823500.0 110.61 8127.0 111.28 5180.0 112.42 303.0 113.06 36370.0 114.06 171.0 116.9 1191.0 120.58 2637.0 121.13 3732.0 123.92 924.0 124.92 27610.0 125.53 4189.0 126.99 2450000.0 128.31 873.0 131.2 4277.0 137.15 4039.0 138.44 2218.0 141.14 9787.0 148.71 1717.0 149.45 3154.0 153.62 2063.0 158.55 2190.0 160.98 31010.0 163.27 492.0 164.53 3633.0 165.1 24400.0 166.96 87790.0 167.52 1450.0 169.0 129600.0 171.03 4728.0 171.63 282.0 176.95 43850.0 177.61 3790.0 178.97 267100.0 180.79 31700.0 181.6 19480.0 182.99 10610000.0 185.01 109400.0 185.57 5255.0 188.77 2704.0 190.38 1267.0 191.05 21260.0 193.1 9503.0 195.08 943500.0 195.97 59630.0 196.71 283000.0 197.26 38450.0 198.94 2723.0 199.97 1366.0 205.05 170400.0 207.01 3117.0 208.04 1396.0 210.99 529900.0 213.02 3258000.0 214.61 1922.0 217.44 5106.0 218.9 5606.0 223.05 1038000.0 224.11 150600.0 225.33 4999.0 228.71 6312.0 231.04 124000.0 234.44 439.0 238.85 19150.0 239.46 3830.0 241.0 3748000.0 246.84 9553.0 248.95 55090.0 256.88 9617.0 265.0 187200.0 268.36 1350.0 272.85 16540.0 273.4 1555.0 275.06 1162000.0 279.05 4292.0 281.08 7977.0 282.33 1396.0 282.95 5289.0 291.48 9685.0 293.0 6643000.0 300.84 985.0 309.0 138100.0 311.01 22280000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KG PEPMASS=313.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12,13-DiHOME (LMFA02000230) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- INCHIAUX=CQSLTKIXAJTQGA-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KG SCANS=273 53.55 409.0 54.84 192.0 56.62 13490.0 57.86 1389000.0 58.92 686600.0 66.62 756.0 68.5 1874.0 70.33 873.0 70.85 44330.0 72.81 21070.0 79.37 2387.0 80.49 2564.0 81.14 6971.0 82.87 73590.0 83.91 370.0 84.49 1025.0 85.04 10440.0 86.73 12750.0 87.28 1479.0 92.85 59980.0 94.4 3461.0 94.99 19430.0 96.91 1070000.0 98.92 15090000.0 100.95 1213000.0 104.41 2403.0 105.7 3173.0 106.63 1696.0 108.17 1040.0 108.96 42350.0 110.98 650500.0 112.95 644600.0 114.15 6377.0 115.01 31650.0 117.05 8238.0 121.94 1720.0 124.52 2319.0 125.13 21080.0 126.97 6052000.0 129.01 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2858.0 265.42 3918.0 267.11 65930.0 270.78 2292.0 271.6 590.0 274.97 116200.0 275.55 5690.0 277.03 18780000.0 280.85 7296.0 281.49 287.0 282.7 3173.0 283.21 15280.0 286.49 1755.0 290.71 4250.0 293.01 494600.0 295.02 72490000.0 304.87 455.0 308.95 27280.0 311.02 4496000.0 313.03 255600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KH PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=DL-12-hydroxy stearic acid (LMFA02000130) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCC(O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) INCHIAUX=ULQISTXYYBZJSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KH SCANS=274 54.56 1809.0 55.16 3645.0 56.82 10960.0 64.56 941.0 66.71 882.0 70.92 3330.0 76.58 1332.0 79.72 4012.0 89.15 674.0 98.37 1454.0 105.08 307.0 106.47 361.0 107.01 2260.0 108.5 1111.0 110.94 12660.0 112.96 447600.0 114.7 545.0 117.26 2363.0 127.01 120000.0 129.39 1057.0 132.57 681.0 133.97 2372.0 138.98 9235.0 139.54 383.0 140.5 98.0 141.21 733.0 145.51 674.0 147.4 598.0 149.4 635.0 151.51 213.0 157.37 2391.0 158.84 6393.0 164.02 707.0 164.98 1628.0 167.1 122700.0 168.98 456000.0 174.89 1667.0 180.92 1439.0 182.45 4493.0 188.39 839.0 191.28 5421.0 193.11 1893.0 195.55 4038.0 201.44 207.0 213.01 21230.0 213.56 2107.0 218.49 509.0 221.14 803.0 222.34 370.0 225.09 8638.0 227.09 959.0 234.58 816.0 240.1 1817.0 250.47 404.0 251.14 10390.0 253.05 669900.0 255.1 3270.0 257.11 1501.0 261.67 379.0 263.1 10300.0 266.45 821.0 268.71 1537.0 269.52 806.0 271.3 582.0 276.8 3389.0 278.45 741.0 281.05 898200.0 297.04 705100.0 299.04 5592000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KI PEPMASS=289.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-HOPE (LMFA02000469) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H26O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-6,9-14,17,19H,2,7-8,15-16H2,1H3,(H,20,21)/b4-3-,6-5-,12-9-,13-10-,14-11+ INCHIAUX=DFACSVWYMNUSAR-KIKXDWMVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KI SCANS=275 54.34 1242.0 54.91 173000.0 56.77 40540.0 57.33 1286.0 58.67 22630.0 59.18 2984.0 60.93 961.0 65.17 347.0 66.93 18380.0 68.96 26940.0 70.93 20590.0 80.95 225400.0 82.83 44150.0 84.74 9388.0 90.99 7446.0 92.53 268.0 93.04 38360.0 94.48 5937.0 95.04 22520.0 96.91 86190.0 104.57 864.0 106.9 96450.0 107.63 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1395.0 226.96 323800.0 233.02 1422.0 235.08 272.0 243.0 3857.0 245.02 1103000.0 246.11 1341.0 268.31 4049.0 270.95 69900.0 271.65 2735.0 272.67 5806.0 274.77 285.0 288.96 5514000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KJ PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-HOTE (LMFA02000470) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-6,9,11-12,14,17,19H,2,7-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,6-5-,12-9-,14-11+ INCHIAUX=ZEGJXPHHTDTDCY-QNMIXUEKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KJ SCANS=276 54.84 767.0 56.88 180100.0 58.86 740100.0 66.56 20900.0 67.16 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23930.0 173.33 5753.0 175.01 765800.0 176.94 81700.0 178.26 480.0 178.79 72010.0 179.47 254600.0 180.96 80100000.0 183.21 13100.0 184.65 4611.0 185.27 32640.0 188.67 19950.0 189.38 43820.0 189.93 3018.0 190.99 631700.0 192.96 101000.0 194.06 4044.0 194.9 45900.0 196.89 6235.0 198.95 15150.0 199.73 8418.0 200.78 26340.0 201.36 7799.0 203.08 85810.0 208.97 2510000.0 210.1 24100.0 213.19 3855.0 216.96 174900.0 217.57 15440.0 218.32 20620.0 219.11 32310.0 219.87 4726.0 221.01 280300.0 222.25 4211.0 223.2 4460.0 225.14 1015.0 226.58 5188.0 227.36 739.0 229.04 2859000.0 231.64 3233.0 232.7 18350.0 233.36 8128.0 234.97 202800.0 236.74 12390.0 237.41 4195.0 243.24 1259.0 244.85 87060.0 245.35 5467.0 247.04 2519000.0 248.76 3385.0 249.31 4725.0 252.73 16760.0 253.25 577.0 254.47 9847.0 254.97 165200.0 260.53 6333.0 261.04 63580.0 263.09 1619000.0 266.56 6564.0 273.0 6710000.0 288.95 71350.0 291.0 38040000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KK PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5(6)-EpODE (LMFA02000462) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CCC1OC1CCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9- INCHIAUX=VKJKVBSGNYKEGH-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KK SCANS=277 51.65 1265.0 54.72 30890.0 56.82 16510.0 58.32 3241.0 58.84 5866.0 65.2 1567.0 66.5 7639.0 67.15 16780.0 68.66 7468.0 69.22 1266.0 70.48 1387.0 71.01 28110.0 71.64 12690.0 72.38 11690.0 72.99 7055.0 80.41 972.0 80.95 22440.0 82.93 551700.0 83.95 1127.0 84.95 363700.0 86.83 481700.0 92.71 5506.0 95.06 32440.0 96.41 1422.0 96.95 131500.0 97.86 418.0 98.91 1305000.0 100.46 812.0 101.01 2243.0 103.25 753.0 105.3 2187.0 106.69 3502.0 107.74 609.0 108.56 6286.0 109.11 19520.0 109.8 3066.0 110.38 366.0 110.91 27220.0 111.58 959.0 112.24 2304.0 112.96 11800.0 113.5 1366.0 114.91 94020.0 118.74 1748.0 122.81 5328.0 123.4 2636.0 124.8 22000.0 125.42 4175.0 126.95 52540.0 127.47 809.0 129.19 38.0 132.68 1103.0 135.11 1443.0 137.04 1929000.0 139.01 25260.0 142.84 31640.0 150.02 2978.0 150.98 107100.0 152.08 378.0 152.86 8523.0 153.93 1940.0 154.62 1194.0 159.18 2206.0 160.45 7.0 163.36 13650.0 164.57 10990.0 165.08 271300.0 168.47 2892.0 172.43 723.0 174.38 1814.0 175.0 77940.0 175.54 2657.0 177.03 94430.0 178.55 6676.0 179.11 337.0 181.26 822.0 182.97 4015.0 183.65 232.0 186.83 5713.0 187.55 2227.0 190.86 12060.0 192.99 1592000.0 195.32 1323.0 196.67 1179.0 200.5 2452.0 201.08 16070.0 202.94 1487.0 206.83 3969.0 207.46 2040.0 212.98 3762.0 215.22 5560.0 216.25 1929.0 218.53 3110.0 219.13 122600.0 222.69 555.0 227.29 187.0 230.55 4985.0 231.12 89580.0 237.03 548000.0 244.57 2127.0 246.9 67.0 247.44 978.0 249.0 188700.0 251.12 3594.0 254.5 458.0 257.0 23330.0 260.58 1149.0 265.12 4710.0 274.99 125300.0 293.0 1547000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KL PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-HOTrE (LMFA02000471) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,11-12,14,17,19H,2,5-8,10,13,15-16H2,1H3,(H,20,21)/b4-3-,12-9-,14-11+ INCHIAUX=WOZLPPGKSWZLBI-YMVUBCEOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KL SCANS=278 56.36 1047.0 56.92 12380.0 57.82 4905.0 58.63 61870.0 59.15 5125.0 66.65 4033.0 68.46 13890.0 69.11 90120.0 70.89 29490.0 79.72 4203.0 80.86 113700.0 82.9 47890.0 84.86 1905.0 85.62 2653.0 89.96 2211.0 90.47 1205.0 91.08 19750.0 94.77 843.0 96.77 21120.0 97.82 1392.0 98.59 13830.0 99.2 15150.0 100.95 875.0 105.13 396.0 106.96 30320.0 107.56 3270.0 108.94 1236000.0 110.3 24210.0 111.06 88440.0 112.96 28300.0 113.79 1130.0 114.29 2238.0 120.74 3806.0 121.77 2269.0 122.87 1418.0 124.63 30750.0 125.22 6861.0 126.38 3454.0 126.97 284100.0 128.16 389.0 130.8 1993.0 133.48 214.0 135.32 4177.0 136.74 2695.0 137.5 623.0 138.59 8888.0 139.34 4971.0 141.0 24860.0 145.35 254.0 148.6 5157.0 150.84 28590.0 151.4 6451.0 152.78 27960.0 155.07 41830.0 158.38 2152.0 162.62 1585.0 163.28 38610.0 164.95 275900.0 166.93 73700.0 167.97 3227.0 168.81 4093.0 171.52 1867.0 172.35 1363.0 173.51 4347.0 177.0 139500.0 177.64 11080.0 178.43 90.0 179.27 1008.0 180.91 57080.0 181.82 474000.0 182.97 24300000.0 189.37 7684.0 190.83 926.0 199.86 2563.0 201.27 2686.0 202.91 18810.0 203.44 3964.0 205.25 15820.0 206.72 3780.0 211.0 5517000.0 218.69 50980.0 222.96 102300.0 223.53 5752.0 225.03 16770.0 226.49 851.0 227.33 5153.0 228.46 2735.0 229.57 900.0 231.11 536000.0 234.42 2986.0 235.23 10990.0 236.98 194400.0 237.72 1422.0 238.78 13270.0 245.66 4763.0 246.91 86850.0 247.52 4742.0 249.0 377500.0 251.21 5842.0 252.65 467.0 255.09 7684.0 257.01 75960.0 258.52 864.0 259.23 6635.0 262.79 21910.0 263.33 6338.0 264.98 2120000.0 272.77 24650.0 274.99 5287000.0 288.84 1987.0 290.76 52210.0 291.44 9717.0 293.01 22660000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KM PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-oxo-13-hydroxy-9Z-oleic acid (LMFA02000017) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(=O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16,19H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- INCHIAUX=FRHVCDKYCGTKJM-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KM SCANS=279 56.81 3779.0 58.04 4557.0 58.89 9527.0 70.94 13430.0 78.61 4740.0 80.67 469.0 82.61 4196.0 83.74 2548.0 94.47 1700.0 97.1 19550.0 97.99 1504.0 98.54 11800.0 99.26 8503.0 103.35 3970.0 105.13 745.0 108.65 5136.0 109.98 2346.0 110.59 2567.0 111.69 1910.0 112.99 42870.0 114.84 66390.0 115.46 1893.0 122.58 5335.0 123.34 2943.0 124.77 9660.0 125.75 3228.0 126.85 28320.0 127.61 92810.0 128.54 13140.0 129.32 5024.0 131.34 248.0 132.58 575.0 134.86 2197.0 136.92 2324.0 138.37 2140.0 144.69 3423.0 148.73 3787.0 150.63 3921.0 152.73 634.0 154.71 236.0 158.73 4152.0 163.87 2942.0 164.91 25040.0 166.93 282300.0 167.95 8207.0 168.93 3967.0 169.98 11130.0 175.28 2194.0 177.07 26310.0 178.52 4273.0 179.11 1692.0 180.48 3903.0 181.46 787.0 182.99 272000.0 188.99 1254.0 191.03 5419.0 193.13 2813.0 195.0 1364000.0 200.59 811.0 205.06 1863.0 209.1 10390.0 210.93 61220.0 213.04 117500.0 215.11 4119.0 217.2 4048.0 218.68 1136.0 219.45 2335.0 222.21 8458.0 223.49 280.0 224.03 1518.0 228.58 3581.0 230.7 12080.0 231.25 1247.0 231.91 1034.0 232.61 683.0 233.35 849.0 236.75 4347.0 238.55 2607.0 239.21 31360.0 239.9 15470.0 240.55 3395.0 241.53 59680.0 242.31 38750.0 243.03 5441.0 244.84 2652.0 247.59 294.0 248.56 4463.0 249.07 54210.0 250.39 1029.0 253.42 1816.0 257.26 888.0 262.57 6593.0 265.0 91260.0 266.95 86820.0 268.7 1344.0 273.05 2993.0 275.01 68900.0 275.65 2831.0 278.44 2152.0 279.07 1920.0 281.35 8801.0 282.97 76650.0 283.61 11350.0 290.88 8382.0 291.48 3326.0 292.96 680500.0 294.63 2351.0 308.91 14750.0 309.57 2517.0 311.01 1545000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KN PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lycaonic acid (LMFA02000256) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCC(=O)CCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) INCHIAUX=OFOWUDSDZLONKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KN SCANS=280 56.27 604.0 56.82 26950.0 58.84 829.0 63.14 791.0 68.82 9718.0 71.3 2275.0 76.4 210.0 79.87 6110.0 82.75 3988.0 84.6 1425.0 88.96 341.0 94.92 1115.0 98.77 2399.0 100.59 214.0 102.44 1458.0 110.57 95.0 111.49 1867.0 126.52 7840.0 127.07 195800.0 129.4 697.0 133.94 1299.0 134.51 2173.0 137.18 3828.0 138.27 6153.0 139.02 43050.0 143.39 605.0 146.46 2204.0 147.01 2078.0 147.98 2839.0 148.97 13480.0 150.45 3736.0 152.43 978.0 155.12 5765.0 156.54 1967.0 164.73 22770.0 165.33 5596.0 167.02 961900.0 168.5 1740.0 169.09 15100.0 171.02 6547.0 179.14 1548.0 186.45 486.0 188.4 3226.0 192.64 1760.0 206.53 1259.0 210.84 9501.0 214.46 9775.0 220.74 2606.0 222.92 585.0 224.53 10410.0 225.25 760.0 227.2 539.0 234.77 954.0 236.73 6491.0 249.32 358.0 251.07 24530.0 251.75 472.0 253.02 263700.0 257.25 1611.0 258.97 2011.0 261.09 208.0 266.63 2602.0 268.11 6430.0 275.04 2616.0 280.54 279.0 289.03 2856.0 294.75 478.0 295.64 1109.0 297.01 2377000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KO PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010154) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=XHHYJZGDOMKLEE-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KO SCANS=281 54.73 2702.0 56.55 9473.0 58.85 258400.0 60.44 1293.0 65.3 1830.0 66.63 2457.0 68.31 6925.0 68.84 67560.0 70.81 88770.0 79.3 2843.0 80.26 4033.0 80.98 7163.0 81.89 8111.0 82.76 54640.0 84.87 375900.0 90.89 11470.0 92.53 36440.0 93.12 46500.0 94.78 20990.0 96.88 68190.0 98.86 197700.0 102.47 1465.0 104.53 1381.0 105.21 12970.0 106.67 6629.0 107.25 443.0 108.74 51220.0 109.37 22670.0 110.87 256800.0 112.92 248300.0 114.92 3388.0 118.61 5622.0 119.69 8082.0 120.95 89710.0 123.08 61940.0 124.39 15530.0 125.17 23560.0 126.97 10860.0 131.18 7948.0 132.15 5393.0 132.99 31810.0 134.37 1992.0 134.91 15190.0 136.94 148100.0 139.08 279000.0 140.67 1640.0 141.32 11970.0 142.89 13290.0 147.0 455200.0 147.93 6095.0 149.15 36140.0 151.0 29780.0 152.98 51310.0 154.92 109200.0 161.72 4249.0 162.41 5740.0 163.11 73150.0 164.97 640900.0 167.03 759100.0 170.92 5245.0 172.87 42130.0 174.96 82960.0 175.81 3369.0 176.47 5610.0 177.13 13190.0 180.96 379200.0 182.96 831100.0 185.0 528200.0 187.1 26080.0 188.12 1909.0 188.75 2450.0 190.98 1296000.0 192.98 1224000.0 194.96 45530.0 200.73 6395.0 201.32 9569.0 202.52 17730.0 203.07 203700.0 205.2 18530.0 205.97 4798.0 207.03 3687.0 209.0 2071000.0 210.96 232100.0 217.61 5557.0 218.4 6454.0 219.13 57510.0 221.05 758000.0 222.81 2552.0 223.34 5186.0 226.98 108600.0 229.1 714900.0 233.01 4065.0 234.61 14060.0 235.14 77470.0 237.01 356700.0 238.95 156700.0 243.34 10180.0 244.96 33120.0 247.06 1199000.0 250.99 1657.0 252.93 21520.0 254.95 268000.0 255.64 6071.0 260.99 7458.0 262.88 174300.0 263.45 31830.0 265.0 3307000.0 266.31 6708.0 268.35 813.0 272.9 953300.0 275.06 728.0 281.13 22770.0 282.97 13010000.0 288.94 25660.0 290.96 2007000.0 298.59 690.0 308.98 2360000.0 324.59 2518.0 326.97 20450000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KP PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=DL-13-hydroxy stearic acid (LMFA02000131) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H36O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) INCHIAUX=MRWKWISFCDSNQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KP SCANS=282 54.29 115.0 54.81 43440.0 56.77 107800.0 59.3 137.0 65.23 944.0 67.09 235.0 68.84 8168.0 70.85 56630.0 75.2 3323.0 76.93 256.0 80.65 1670.0 81.67 1664.0 82.76 66810.0 83.29 2961.0 84.45 4134.0 87.03 551.0 90.89 1398.0 94.87 33560.0 96.97 278900.0 98.91 6790000.0 103.16 1008.0 104.5 135.0 105.95 673.0 106.5 1290.0 107.1 903.0 110.88 3498.0 112.98 1607000.0 119.67 297.0 120.71 3965.0 121.82 435.0 124.5 7531.0 125.07 206600.0 126.41 1667.0 126.97 18320.0 129.38 891.0 131.29 3129.0 133.31 1775.0 134.61 432.0 135.33 1091.0 138.57 3228.0 139.27 3736.0 140.61 569.0 142.39 1828.0 144.63 4306.0 145.32 400.0 147.0 4473.0 151.92 1183.0 152.88 33040.0 153.55 2501.0 154.98 53680.0 157.96 36.0 159.37 986.0 162.0 3062.0 162.83 1253.0 166.45 850.0 168.92 11100.0 171.12 3643.0 175.35 1261.0 179.01 89760.0 180.99 1976000.0 183.01 6489000.0 185.43 11350.0 186.88 1794.0 187.39 935.0 189.06 191.0 191.31 4225.0 195.43 7239.0 197.06 518400.0 198.93 60560.0 201.18 932.0 202.59 2297.0 203.15 454.0 205.18 1019.0 206.96 17400.0 207.48 779.0 209.02 313400.0 212.53 1630.0 213.12 1532.0 219.05 3024.0 220.9 965.0 222.99 13500.0 223.67 2773.0 225.09 424000.0 227.01 496900.0 227.57 5208.0 228.24 456.0 228.8 1341.0 230.49 1214.0 235.21 8402.0 236.97 16980.0 239.61 3235.0 248.73 464.0 251.05 358200.0 253.07 10500000.0 254.76 2600.0 257.26 143.0 260.96 235.0 262.92 67250.0 263.55 7813.0 265.28 2623.0 268.63 165.0 270.84 4073.0 276.53 1255.0 277.07 38010.0 279.02 518000.0 281.04 12970000.0 294.61 1115.0 297.01 9922000.0 299.04 96700000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KQ PEPMASS=289.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-HOPE (LMFA02000472) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H26O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3-4,6-7,9-13,15,17,19H,2,5,8,14,16H2,1H3,(H,20,21)/b6-4-,9-7-,11-3-,13-10-,15-12+ INCHIAUX=ZXVHNHCCWYNYLB-UEONGDEVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KQ SCANS=283 54.77 10340.0 56.62 4931.0 58.86 18680.0 66.97 37960.0 68.71 24280.0 71.15 1390.0 76.81 14280.0 81.0 16940.0 82.56 43720.0 83.37 4992.0 84.05 3799.0 84.62 12120.0 91.07 7883.0 92.35 9673.0 92.89 121900.0 94.75 35280.0 95.31 9085.0 96.46 40230.0 97.04 130200.0 102.75 375.0 106.45 7535.0 107.08 42210.0 109.05 2968.0 110.99 122800.0 113.01 12460.0 115.07 5920.0 116.53 2695.0 117.21 4683.0 118.83 98810.0 120.95 771600.0 122.8 21530.0 124.84 6783.0 129.29 9339.0 133.2 7341.0 134.02 2805.0 134.87 56920.0 136.73 4266.0 137.37 2252.0 138.69 3340.0 141.82 3676.0 142.43 5563.0 144.77 7468.0 145.41 13410.0 147.02 2136000.0 149.0 37770.0 152.72 2785.0 155.15 15480.0 156.45 12480.0 157.07 6459.0 162.76 2942.0 164.6 7995.0 165.15 2417.0 172.96 1955000.0 174.77 453000.0 175.87 2528000.0 177.36 2048.0 179.04 5651.0 182.52 3883.0 183.81 6789.0 185.2 6821.0 186.45 4697.0 187.37 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-HOTrE (LMFA02000029) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=KLLGGGQNRTVBSU-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KS SCANS=286 55.11 6053.0 56.36 7685.0 56.95 87720.0 58.88 164300.0 60.6 863.0 66.8 9899.0 68.99 31060.0 70.87 100800.0 76.68 6433.0 80.02 15850.0 81.31 2934.0 82.4 10800.0 82.96 82830.0 84.91 80930.0 86.63 3126.0 90.83 3651.0 93.09 3911.0 94.67 73530.0 95.21 37860.0 96.84 157300.0 98.82 29710.0 99.38 5047.0 103.29 3598.0 108.78 69010.0 110.91 288700.0 112.94 346900.0 120.59 20580.0 122.57 19760.0 123.16 32080.0 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BEGIN IONS TITLE=GNPS2LIB000000000KT PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-OH-9(10)-EpOME (LMFA02000278) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+ INCHIAUX=BWLQUNFALXKBSJ-BUHFOSPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KT SCANS=287 56.32 119.0 57.06 2540.0 58.96 770.0 71.62 120.0 73.1 4019.0 79.78 2698.0 81.03 4583.0 82.62 13190.0 84.07 3646.0 84.77 5337.0 94.86 2473.0 96.95 105.0 98.69 11510.0 99.3 2693.0 105.83 525.0 106.85 2424.0 108.53 3542.0 109.22 11790.0 112.98 134600.0 120.24 200.0 120.77 17990.0 121.34 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BEGIN IONS TITLE=GNPS2LIB000000000KU PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-oxo-octadecanoic acid (LMFA02000257) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CCCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) INCHIAUX=XJZICDVDQHWVAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KU SCANS=288 53.09 214.0 54.82 10940.0 56.84 425700.0 58.95 6001.0 60.18 427.0 65.36 1859.0 66.7 4017.0 68.76 36550.0 70.37 3390.0 70.92 149900.0 82.89 90530.0 84.34 4884.0 84.85 65630.0 90.47 575.0 94.89 46200.0 96.89 263400.0 98.92 33160.0 99.64 2077.0 100.82 278.0 101.33 108.0 102.74 1300.0 104.69 5180.0 106.7 8238.0 108.51 1063.0 110.96 19740.0 112.97 2415000.0 114.77 6225.0 115.37 823.0 118.54 1765.0 122.64 2281.0 123.15 20910.0 124.98 385300.0 127.05 44370.0 130.95 980.0 135.79 828.0 137.06 2825.0 139.27 3018.0 141.01 9785.0 142.36 1964.0 151.47 2173.0 153.05 51940.0 154.84 4469.0 159.12 198.0 163.22 581.0 165.25 475.0 166.56 3577.0 167.16 969.0 169.03 34700.0 169.54 329.0 174.52 2614.0 177.36 1015.0 179.0 245100.0 181.01 11900000.0 185.41 376.0 190.93 7368.0 195.1 9808.0 197.03 882200.0 206.52 4808.0 207.17 11750.0 207.82 1751.0 209.08 343300.0 211.09 16160.0 213.23 1658.0 218.53 505.0 221.11 1129.0 222.31 3920.0 223.26 5290.0 225.15 285900.0 230.6 1086.0 233.63 713.0 236.82 3731.0 238.48 4023.0 240.3 2837.0 241.21 7879.0 246.55 2138.0 249.0 5849.0 251.07 558100.0 253.08 3461000.0 257.4 855.0 259.17 1571.0 260.06 1513.0 260.8 12790.0 261.39 894.0 266.79 4497.0 267.4 1617.0 268.22 138.0 269.01 5854.0 279.07 149200.0 294.99 36780.0 297.04 65350000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KV 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COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-15(16)-EpODE (LMFA02000041) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- INCHIAUX=HKSDVVJONLXYKL-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KX SCANS=291 53.14 2390.0 54.23 738.0 54.73 2079.0 56.36 3061.0 56.97 52590.0 57.81 1289.0 58.32 15350.0 58.83 274600.0 60.71 3898.0 63.24 371.0 66.79 1780.0 68.92 43410.0 70.93 639500.0 72.99 14650.0 79.78 15140.0 80.92 24300.0 82.35 16400.0 82.88 133200.0 84.82 104600.0 86.76 138400.0 90.8 2896.0 92.91 27750.0 94.68 18550.0 95.31 8944.0 96.85 133500.0 98.86 43860.0 100.96 28770.0 104.66 1667.0 106.6 12830.0 107.13 3587.0 110.54 2574.0 111.15 25570.0 112.37 407.0 113.05 26200.0 113.9 8169.0 114.89 9171.0 117.95 2425.0 120.45 1060.0 121.11 18100.0 122.82 45140.0 125.33 4602.0 126.21 2740.0 126.87 6611.0 128.96 5364.0 133.03 6758.0 133.99 2809.0 134.9 52550.0 135.57 9564.0 136.88 57230.0 139.25 14330.0 140.77 12520.0 141.32 13680.0 142.86 6730.0 145.93 7505.0 146.99 17630.0 148.07 3537.0 148.94 32530.0 151.0 17010.0 152.08 1713.0 153.0 10160.0 154.24 14000.0 158.95 11920.0 162.94 91750.0 164.92 8635.0 165.84 5093.0 167.94 369.0 173.4 60.0 174.12 5749.0 175.03 6256.0 177.01 294000.0 179.63 4636.0 181.15 7824.0 182.02 4198.0 182.91 53830.0 183.5 3357.0 185.82 6051.0 186.8 8030.0 187.55 5615.0 189.13 18420.0 190.98 431900.0 194.25 4886.0 194.88 37260.0 195.67 2859.0 196.98 28110.0 198.67 5821.0 199.23 10060.0 201.49 3602.0 202.54 5004.0 203.14 24980.0 204.56 10680.0 205.08 107000.0 206.48 4550.0 207.04 32890.0 209.04 445700.0 212.42 856.0 213.05 5428.0 215.06 18740.0 215.56 3822.0 217.02 112600.0 218.97 201800.0 219.76 20940.0 223.05 1286000.0 229.2 13990.0 231.07 664200.0 233.12 155000.0 235.03 4875000.0 237.09 167400.0 238.65 326.0 239.2 3645.0 245.16 5661.0 246.18 4781.0 246.9 53450.0 247.42 16420.0 250.92 124100.0 251.46 6812.0 252.95 4343.0 254.96 7262.0 256.86 67030.0 258.94 14430.0 260.11 577.0 265.06 34290.0 271.29 2598.0 272.92 31630.0 273.5 18440.0 274.98 4239000.0 288.77 2309.0 289.27 3943.0 290.96 95800.0 293.01 5303000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KY PEPMASS=313.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15(Z)-10,13-DiHOME (LMFA02000449) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)CCC(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h3,8,16-17,19-20H,2,4-7,9-15H2,1H3,(H,21,22)/b8-3- INCHIAUX=HPPJCMARJZGVSX-BAQGIRSFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KY SCANS=292 56.89 1515.0 63.06 2532.0 68.89 1783.0 73.15 2790.0 82.49 1383.0 93.26 477.0 98.62 4207.0 102.65 3334.0 104.86 3161.0 110.79 815.0 115.1 2674.0 118.61 1147.0 125.22 1734.0 127.22 12920.0 134.73 1206.0 138.13 2012.0 138.83 1959.0 141.2 23160.0 151.04 13290.0 153.46 223.0 158.66 1944.0 159.41 599.0 161.01 3484.0 162.5 2660.0 163.12 12650.0 168.48 467.0 169.97 4994.0 173.17 1791.0 174.89 629.0 179.37 7989.0 181.9 1902.0 184.88 243500.0 185.41 15820.0 189.52 7310.0 192.85 1348.0 193.35 6343.0 196.63 251.0 197.19 10490.0 199.33 13810.0 201.29 1742.0 216.75 10170.0 220.65 1435.0 223.05 48620.0 224.97 111800.0 229.8 4387.0 230.42 393.0 233.29 6942.0 234.37 1197.0 234.96 2485.0 240.9 2890.0 243.05 2177000.0 249.31 1149.0 250.52 1268.0 262.72 1487.0 271.01 3160.0 276.97 64180.0 284.03 318.0 295.01 372100.0 297.36 2359.0 310.92 26190.0 311.63 2962.0 313.04 5384000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000KZ PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15(Z)-10-HOME (LMFA02000450) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CCCCC(O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,17,19H,2,5-16H2,1H3,(H,20,21)/b4-3- INCHIAUX=GUXVIZDGNKNLAF-ARJAWSKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000KZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000KZ SCANS=293 55.2 1886.0 56.83 94250.0 66.84 3521.0 70.95 29380.0 73.22 291.0 82.84 23480.0 84.89 11380.0 94.57 2089.0 96.39 3943.0 99.21 8840.0 100.74 502.0 102.44 1109.0 105.39 320.0 106.69 5553.0 108.99 3552.0 110.92 18440.0 113.41 2204.0 114.59 1148.0 115.14 2692.0 120.22 7908.0 120.93 2658.0 122.56 3843.0 123.17 771.0 125.01 5972.0 126.68 11540.0 132.66 4256.0 136.53 1165.0 137.11 27710.0 139.08 1193000.0 141.02 1703000.0 142.91 1852.0 147.17 4076.0 148.28 2849.0 153.03 31400.0 154.97 877200.0 156.94 30560.0 157.54 575.0 160.47 6048.0 161.86 306.0 162.65 6203.0 164.55 775.0 166.98 129200.0 171.4 6306.0 172.58 7373.0 174.34 3205.0 178.69 1313.0 179.25 1552.0 185.12 190200.0 189.2 10310.0 190.62 3748.0 193.31 2133.0 194.61 4684.0 195.13 39030.0 199.1 9978.0 200.66 2584.0 204.8 2973.0 206.68 474.0 207.27 1035.0 213.1 413.0 214.87 4228.0 219.18 3087.0 222.89 15440.0 224.4 5331.0 228.89 22230.0 234.77 2759.0 236.54 2255.0 239.72 14680.0 242.89 1149.0 248.97 12860.0 251.05 651300.0 259.58 430.0 260.87 24100.0 261.42 3399.0 263.31 1214.0 273.75 5417.0 274.86 1297.0 277.52 5434.0 279.04 2787000.0 281.37 4269.0 295.02 3132000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L0 PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15(Z)-10-oxo-OME (LMFA02000451) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CCCCC(=O)CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4H,2,5-16H2,1H3,(H,20,21)/b4-3- INCHIAUX=VMETUBIWOXTNTE-ARJAWSKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L0 SCANS=294 56.82 383800.0 58.88 4569.0 68.78 2185.0 70.81 26480.0 71.36 5905.0 73.08 3315.0 78.79 1717.0 79.42 434.0 80.69 10480.0 81.25 1907.0 82.88 76290.0 93.75 501.0 94.39 5138.0 94.99 15240.0 96.98 14830.0 98.47 8183.0 100.85 874.0 109.1 5269.0 110.5 8590.0 111.08 114500.0 113.31 330.0 120.93 839.0 123.08 1450.0 126.57 8446.0 127.13 81760.0 131.08 1339.0 135.01 11110.0 137.02 57790.0 139.0 1278000.0 140.88 62930.0 146.25 216.0 148.88 6709.0 152.57 3808.0 153.22 28730.0 154.99 1576000.0 164.55 1022.0 165.16 14620.0 166.97 107700.0 168.98 13610.0 170.06 4618.0 170.83 1406.0 174.01 1922.0 179.28 2056.0 180.96 15210.0 183.04 7507.0 183.82 1116.0 185.14 2266.0 186.54 1182.0 188.45 5017.0 193.14 12510.0 194.16 2514.0 197.45 3456.0 198.52 12530.0 199.03 83440.0 200.17 236.0 206.5 5494.0 207.24 3446.0 209.4 3432.0 210.98 120000.0 216.6 1135.0 219.07 1047.0 222.97 8830.0 225.06 4142.0 227.16 935.0 228.44 1085.0 229.14 3401.0 231.01 534.0 237.16 1047.0 246.68 2977.0 248.73 4624.0 249.32 8550.0 251.12 37130.0 253.35 293.0 254.35 3152.0 259.22 5725.0 261.04 2884.0 276.6 840.0 277.12 20590.0 292.97 2116.0 295.03 12010000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L1 PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-15,16-DiHODE (LMFA02000047) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10- INCHIAUX=LKLLJYJTYPVCID-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L1 SCANS=295 54.82 10850.0 56.89 361300.0 57.85 7828.0 58.82 209800.0 60.01 302.0 61.83 946.0 62.65 5123.0 67.0 234.0 68.42 2327.0 68.96 15700.0 70.89 136000.0 72.99 3993.0 81.24 3187.0 82.96 26360.0 84.84 543500.0 86.91 3755000.0 92.84 6855.0 94.87 8450.0 95.85 471.0 96.39 2347.0 96.99 24270.0 98.93 7281.0 101.03 59970.0 102.45 1127.0 105.21 3496.0 106.79 6288.0 108.63 1158.0 109.25 7490.0 110.75 2582.0 112.79 9319.0 117.25 667.0 122.94 4329.0 127.04 8848.0 134.94 6070.0 137.12 26250.0 138.33 675.0 140.79 10480.0 145.56 3600.0 149.04 9687.0 151.04 13880.0 152.19 1777.0 154.55 16110.0 165.1 4318.0 166.78 8244.0 167.33 5356.0 172.84 2537.0 173.77 3799.0 174.45 5741.0 176.95 182000.0 178.73 1914.0 181.94 8378.0 186.54 2446.0 191.11 137700.0 195.05 3155.0 195.58 1175.0 196.21 5986.0 197.21 129.0 199.23 2988.0 200.73 3098.0 202.88 16760.0 203.39 1176.0 204.47 3049.0 205.01 76020.0 207.57 8821.0 209.09 214900.0 212.62 1659.0 215.25 1445.0 216.97 45490.0 218.88 61950.0 219.46 10680.0 220.94 95350.0 221.52 7833.0 223.05 17930000.0 225.15 17000.0 226.29 2705.0 230.98 295700.0 232.59 1580.0 233.18 31530.0 235.05 2945000.0 236.58 14290.0 237.23 20330.0 238.94 3248.0 239.44 3060.0 241.5 4131.0 244.85 6022.0 247.03 34400.0 248.52 25.0 249.06 21440.0 251.88 5363.0 253.01 1242000.0 255.08 2389.0 256.86 17510.0 259.1 2432.0 262.07 696.0 262.65 18940.0 263.46 6469.0 265.0 48050.0 265.52 2173.0 266.1 1406.0 271.33 2985.0 272.96 46160.0 275.01 3842000.0 277.13 3431.0 277.67 905.0 278.93 203.0 280.59 8596.0 281.39 13300.0 287.33 1883.0 288.76 15020.0 290.98 94710.0 293.01 5948000.0 307.12 2838.0 308.97 774600.0 309.53 14750.0 311.01 29790000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L2 PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha (LMFA03110001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L2 SCANS=296 55.2 499.0 56.69 6233.0 57.37 1486.0 58.77 7286.0 67.09 3088.0 69.24 6079.0 70.86 65290.0 80.82 4265.0 82.35 6480.0 83.02 18240.0 84.12 2620.0 85.03 79730.0 92.81 25590.0 93.45 3381.0 95.02 20210.0 96.58 10990.0 98.76 10510.0 107.16 2306.0 110.48 1523.0 111.04 32880.0 112.45 10370.0 112.99 63380.0 115.01 12100.0 121.92 1203.0 123.11 725.0 125.02 90020.0 127.13 9154.0 128.94 2358.0 130.94 1710.0 133.79 10250.0 136.46 11570.0 136.98 67800.0 139.11 12290.0 141.46 5350.0 148.99 14540.0 149.98 8142.0 152.92 10320.0 154.69 3642.0 155.27 2870.0 156.94 18740.0 158.68 3850.0 159.27 15690.0 160.74 17530.0 162.79 36110.0 163.51 16440.0 164.6 5003.0 165.14 1379.0 167.05 209100.0 168.6 3887.0 169.21 20130.0 170.74 73860.0 171.41 37450.0 174.67 5023.0 175.25 85760.0 176.54 727.0 177.11 19670.0 179.49 4708.0 181.0 44410.0 183.0 222300.0 185.27 10460.0 189.01 1963.0 191.25 26350.0 193.08 390300.0 195.01 451900.0 197.37 2911.0 200.77 42340.0 201.51 13980.0 202.46 4664.0 203.23 36490.0 205.37 8503.0 207.24 3394.0 208.94 207100.0 211.06 1311000.0 214.47 7061.0 219.04 1350000.0 221.06 181100.0 222.92 32980.0 225.12 2213.0 231.43 27340.0 233.59 6256.0 235.32 6910.0 237.06 2322000.0 245.57 3271.0 249.08 273000.0 255.06 333400.0 257.1 269100.0 257.75 8746.0 260.82 16830.0 262.98 248900.0 265.09 575300.0 267.25 2001.0 272.67 2788.0 273.23 4931.0 274.96 646200.0 280.9 18270.0 281.66 1232.0 283.03 191700.0 286.17 5729.0 289.0 25840.0 291.07 631900.0 293.02 7147000.0 298.89 14830.0 300.99 3304000.0 302.75 3834.0 303.3 1616.0 309.06 64290.0 311.0 17740000.0 317.06 96580.0 319.01 5255000.0 337.02 3607000.0 339.15 510.0 355.03 73150000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L3 PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-HOTrE (LMFA02000029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=KLLGGGQNRTVBSU-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L3 SCANS=297 193.0486 148000.0 195.0415 419000.0 196.1037 139000.0 220.9704 80000.0 223.0233 244000.0 224.0965 191000.0 249.1373 414000.0 273.1196 116000.0 275.1262 332000.0 293.1973 1616000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L4 PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HOTE (LMFA02000474) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=C/C=C/C(O)C/C=C\C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4-7,10,12,14,17,19H,3,8-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,7-5-,12-10-,14-2+ INCHIAUX=FWXXSEVULGRUJM-MGJPDENOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L4 SCANS=298 54.86 9712.0 56.79 59920.0 58.77 718700.0 66.7 28200.0 67.27 6915.0 68.93 286400.0 70.79 152400.0 78.72 2982.0 79.29 15940.0 80.23 6622.0 80.94 58340.0 82.88 731200.0 84.95 302900.0 86.92 25670.0 88.82 2649.0 90.96 12470.0 92.57 17140.0 93.18 48610.0 94.84 82450.0 95.39 3074.0 96.84 230800.0 98.88 6342.0 100.42 5043.0 101.16 8089.0 102.74 4074.0 103.97 585.0 104.79 38220.0 105.41 600.0 105.91 894.0 106.96 97440.0 108.75 80130.0 109.39 12770.0 110.95 105000.0 112.99 9320.0 114.17 327.0 114.73 8552.0 117.04 45290.0 118.96 28290.0 120.59 23550.0 121.28 59210.0 122.97 301100.0 125.07 35040.0 125.88 1214.0 126.76 3927.0 129.25 6236.0 130.21 7214.0 130.87 5895.0 131.66 4514.0 132.87 33010.0 133.38 3139.0 134.89 111300.0 136.97 30730.0 137.83 476.0 139.04 24760.0 140.02 2447.0 140.64 30700.0 141.89 5936.0 142.98 12560.0 144.88 22940.0 145.93 3826.0 146.93 91950.0 147.49 5205.0 149.02 484500.0 150.78 16820.0 151.43 5261.0 152.41 18190.0 153.55 6913.0 154.82 2042.0 155.33 38680.0 157.01 5862.0 158.85 33070.0 159.4 9385.0 160.84 61880.0 161.39 6332.0 162.55 26270.0 163.15 50600.0 164.65 512.0 165.33 10080.0 166.56 55540.0 167.09 210000.0 168.83 27180.0 169.36 2325.0 170.67 8097.0 171.37 5162.0 172.55 3654.0 173.12 43310.0 173.74 8279.0 175.0 508200.0 175.96 4414.0 177.01 1521000.0 178.93 33150.0 180.49 2930.0 181.06 14840.0 183.05 21890.0 184.77 37000.0 185.37 10130.0 186.65 126300.0 187.32 31920.0 188.39 14000.0 189.28 1188.0 190.07 4235.0 191.02 99400.0 193.02 67490.0 194.99 313500.0 197.03 6947.0 198.99 21310.0 201.04 150600.0 201.95 4190.0 203.02 673600.0 204.36 15940.0 204.92 277100.0 206.89 200200.0 208.59 2254.0 209.5 9401.0 210.68 16500.0 211.25 330.0 213.15 2020.0 215.09 5646.0 217.39 12560.0 219.01 471500.0 221.03 12260000.0 222.97 143700.0 226.79 12770.0 229.08 1044000.0 230.6 31020.0 231.18 80000.0 232.74 6324.0 234.99 1069.0 236.52 3023.0 237.3 13160.0 242.7 9645.0 244.53 4282.0 245.14 75300.0 247.11 291000.0 248.67 45010.0 249.31 78020.0 250.47 37920.0 251.25 6916.0 252.78 5167.0 253.32 4229.0 254.95 59630.0 256.73 4948.0 257.34 2673.0 262.98 55990.0 263.51 3920.0 271.05 82830.0 273.04 1102000.0 274.96 953.0 286.91 10510.0 288.52 6790.0 289.13 86150.0 291.0 4833000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L5 PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HOTrE (LMFA02000475) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=C/C=C/C(O)C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h2,4,6,10,12,14,17,19H,3,5,7-9,11,13,15-16H2,1H3,(H,20,21)/b6-4-,12-10-,14-2+ INCHIAUX=IRMCFUPSKCOLOC-IYCVJFIFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L5 SCANS=299 54.72 2682.0 56.62 1665.0 57.35 7219.0 58.24 12160.0 58.9 142000.0 64.8 397.0 66.68 21450.0 67.19 587.0 68.9 175600.0 70.95 26610.0 72.08 318.0 78.89 2003.0 79.67 3179.0 80.79 26340.0 81.36 3817.0 82.88 131900.0 84.86 143600.0 85.4 7651.0 86.52 384.0 87.5 2048.0 92.64 2558.0 93.22 6855.0 94.84 31770.0 96.84 38010.0 98.63 8556.0 99.26 24190.0 100.54 1746.0 104.82 6492.0 105.55 1782.0 106.55 13610.0 107.22 1545.0 108.33 5095.0 109.04 44610.0 110.87 28740.0 111.8 1463.0 112.41 1360.0 112.96 6188.0 114.31 4163.0 118.51 2842.0 119.4 428.0 123.0 47630.0 124.92 9266.0 126.87 23290.0 130.84 1168.0 133.1 3005.0 137.02 6735.0 139.0 6645.0 140.28 1572.0 141.01 10350.0 143.11 149.0 145.08 1946.0 147.3 3885.0 148.52 8576.0 149.18 4777.0 151.01 21260.0 151.65 1167.0 152.34 1266.0 152.89 4989.0 154.15 2283.0 154.91 12150.0 156.88 2655.0 158.83 4015.0 162.0 1132.0 163.22 4125.0 167.64 7953.0 170.79 12850.0 171.45 5608.0 175.3 9829.0 177.01 224700.0 178.36 1855.0 178.88 16230.0 179.54 5159.0 180.83 5574.0 181.98 25110.0 182.52 1175.0 183.11 27830.0 186.71 38980.0 187.5 1963.0 189.33 15860.0 190.66 18000.0 191.94 47870.0 193.6 12540.0 194.97 132400.0 196.64 2917.0 197.15 26610.0 201.23 8079.0 203.02 5536.0 205.0 410700.0 206.59 616.0 207.12 184500.0 209.0 1246.0 209.88 1261.0 210.9 13320.0 212.69 3173.0 214.91 2623.0 217.43 2956.0 218.87 7415.0 221.86 441.0 223.03 28270000.0 227.36 1259.0 231.06 437900.0 233.09 109900.0 233.69 3023.0 237.02 36100.0 238.68 2970.0 242.88 2693.0 244.95 555.0 247.07 17900.0 249.01 91300.0 251.04 535100.0 252.29 3622.0 253.45 1319.0 254.72 5076.0 257.06 99980.0 264.6 2960.0 265.15 113600.0 270.75 3151.0 273.04 56360.0 274.99 4734000.0 290.92 160400.0 292.99 17480000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L6 PEPMASS=307.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-B1-PhytoP (LMFA02030004) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=WJSAFQZKYVRPGM-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L6 SCANS=300 55.08 622.0 56.99 1850.0 58.4 1801.0 59.11 14510.0 60.55 253.0 67.16 546.0 68.08 839.0 68.62 195.0 69.2 2450.0 70.88 1991000.0 78.52 658.0 79.62 7890.0 80.81 29460.0 81.36 122.0 82.82 28410.0 84.72 1225.0 85.25 1956.0 86.67 662.0 88.05 1227.0 89.04 1411.0 90.48 2506.0 91.03 282.0 92.41 798.0 93.11 2722.0 93.71 836.0 94.88 310400.0 96.42 3480.0 96.96 203300.0 100.65 4408.0 102.97 2060.0 106.1 618.0 106.83 55310.0 108.32 2960.0 108.96 59280.0 110.5 2108.0 112.33 627.0 117.77 1415.0 119.64 153.0 120.79 13780.0 121.41 2693.0 122.94 55860.0 123.5 1910.0 125.03 7431.0 127.04 16130.0 128.44 1389.0 129.08 2150.0 130.58 311.0 132.52 5430.0 133.61 821.0 134.17 339.0 134.7 7551.0 136.43 1318.0 137.14 10600.0 138.42 757.0 139.01 52970.0 141.9 558.0 142.43 569.0 144.98 3627.0 145.93 6117.0 146.48 1005.0 147.03 3200.0 147.95 18770.0 148.91 18990.0 149.9 15440.0 150.98 43050.0 152.37 700.0 152.93 17680.0 153.63 2291.0 154.51 2585.0 155.05 14880.0 155.97 621.0 156.98 4561.0 160.33 1345.0 160.93 18940.0 162.43 1908.0 163.01 7901.0 163.93 91450.0 164.93 7211.0 167.29 7134.0 168.93 947.0 173.67 4778.0 174.26 7369.0 175.01 22790.0 176.01 2880.0 177.01 50660.0 179.04 35070.0 181.13 5837.0 184.83 17450.0 185.41 2708.0 186.36 100.0 186.94 3565.0 187.59 8913.0 188.84 17770.0 189.7 1291.0 190.97 655400.0 193.47 86.0 194.9 11340.0 196.19 95.0 196.96 5012.0 198.98 2653000.0 200.28 498.0 203.41 607.0 205.09 33130.0 208.75 5485.0 211.0 639100.0 212.55 1561.0 213.21 5793.0 216.04 10930.0 216.91 140700.0 217.48 2044.0 219.39 1017.0 221.5 1672.0 223.0 3775000.0 224.43 948.0 225.06 9062.0 226.74 6572.0 227.3 1007.0 228.8 598.0 230.98 540.0 232.51 829.0 233.01 91680.0 233.87 5007.0 234.99 8022000.0 243.44 217.0 244.47 8092.0 245.05 245700.0 248.93 126400.0 249.49 7258.0 250.94 21780.0 252.88 789.0 254.14 159.0 260.94 17070.0 261.58 1765.0 262.5 2524.0 263.2 11280.0 264.82 4452.0 270.46 1351.0 270.98 103800.0 272.9 1172.0 273.81 3081.0 277.83 37140.0 278.45 6984.0 279.15 3098.0 284.38 1778.0 286.48 2506.0 288.98 3904000.0 292.18 507.0 293.09 1214.0 304.71 699.0 306.97 10810000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L7 PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-F1t-PhytoP (LMFA02030019) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=RQXBHXSBLSHCPO-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L7 SCANS=301 56.63 3228.0 58.68 21820.0 67.03 508.0 70.97 60690.0 78.76 2168.0 80.75 18250.0 82.98 15710.0 84.55 8684.0 85.19 5567.0 92.84 2758.0 95.28 8382.0 97.12 8510.0 98.57 4951.0 106.59 4421.0 107.37 4853.0 108.73 10700.0 111.07 30790.0 112.89 7158.0 120.34 5251.0 121.16 13740.0 122.52 2038.0 124.93 12000.0 127.06 122100.0 133.1 2494.0 134.87 12500.0 138.7 8079.0 139.3 19220.0 140.22 1526.0 140.93 12590.0 143.3 2565.0 146.95 9274.0 148.98 10960.0 151.11 81820.0 153.1 35510.0 163.26 9642.0 165.1 9746.0 165.69 4737.0 166.82 15020.0 168.65 154.0 170.55 1553.0 171.14 16160.0 173.59 6686.0 175.02 41820.0 176.95 55980.0 178.73 32340.0 180.9 73660.0 184.54 2793.0 185.12 54220.0 187.13 1772.0 189.1 13410.0 191.21 25940.0 191.93 16400.0 197.08 155400.0 202.54 12640.0 203.13 6446.0 204.93 16190.0 206.65 22700.0 207.18 55850.0 209.29 4859.0 210.95 26060.0 211.61 5624.0 214.85 21100.0 216.59 6006.0 217.25 1571.0 219.06 70070.0 219.72 2674.0 221.1 224600.0 223.11 178900.0 225.0 1340000.0 226.79 6197.0 228.07 2102.0 229.06 135800.0 231.49 3685.0 232.98 1095000.0 235.03 253000.0 237.1 437800.0 245.12 14190.0 247.03 643100.0 251.03 1776000.0 252.91 15830.0 254.98 149600.0 261.53 8087.0 263.01 661800.0 265.01 5019000.0 267.53 1845.0 268.47 10350.0 268.97 319600.0 270.98 3798.0 272.97 2577000.0 278.55 1766.0 281.21 66500.0 283.0 11880000.0 288.95 50980.0 290.96 3556000.0 297.02 7577.0 307.39 4678.0 308.97 2358000.0 327.02 42060000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L8 PEPMASS=325.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-F2t-PhytoP-SDA (LMFA02030077) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h4,6,10-11,13-17,19-21H,2-3,5,7-9,12H2,1H3,(H,22,23)/b6-4-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=WPYNPAZYDBOAMW-IRUIDWBOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L8 SCANS=302 56.32 1509.0 57.1 5935.0 58.29 4174.0 58.85 59510.0 60.86 5073.0 62.91 748.0 67.09 5912.0 68.42 6212.0 69.0 32490.0 70.78 146000.0 72.92 4468.0 78.97 3170.0 80.75 56850.0 82.82 88660.0 84.83 149600.0 86.82 8703.0 91.15 3589.0 92.98 58530.0 94.91 16880.0 96.9 81080.0 99.12 15460.0 100.88 4117.0 101.86 758.0 102.96 4543.0 104.94 12170.0 105.62 1301.0 107.5 1714.0 108.86 45280.0 110.99 99780.0 112.59 5101.0 113.38 3628.0 114.45 3445.0 117.31 3527.0 119.19 10730.0 120.96 24660.0 121.72 337.0 122.92 104700.0 124.87 76760.0 126.88 46650.0 128.85 4665.0 129.36 888.0 130.63 7604.0 131.32 3149.0 132.18 5593.0 133.04 87770.0 135.04 16700.0 136.63 19690.0 137.33 10440.0 138.34 23120.0 139.09 32520.0 140.58 5196.0 141.37 28650.0 142.93 167500.0 144.85 1055.0 145.42 5694.0 146.77 5094.0 147.38 2080.0 148.04 2215.0 148.82 64120.0 149.51 5954.0 150.9 58480.0 153.13 8660.0 154.67 27290.0 156.62 22090.0 157.56 1293.0 158.53 50190.0 159.54 3554.0 160.98 65080.0 162.15 13000.0 162.87 49330.0 163.54 45040.0 165.0 101500.0 166.1 2098.0 166.81 7554.0 167.45 3332.0 168.82 38870.0 171.38 3052.0 172.93 178400.0 173.57 16070.0 174.96 45980.0 175.58 14490.0 176.52 12810.0 177.15 42380.0 178.91 238800.0 179.46 12730.0 181.46 883.0 182.5 8356.0 183.28 25130.0 184.91 351400.0 186.97 375700.0 189.11 120000.0 191.06 116800.0 192.94 53460.0 193.55 13250.0 194.96 224700.0 198.83 21980.0 201.02 204100.0 202.71 2130.0 203.38 9479.0 204.97 431100.0 206.97 496600.0 208.41 14620.0 209.33 5765.0 211.12 12540.0 213.09 615.0 214.78 18740.0 217.03 59760.0 219.02 921800.0 220.91 48850.0 221.5 741.0 223.02 560300.0 224.86 38460.0 227.09 627600.0 231.02 674400.0 232.95 186000.0 235.0 378300.0 237.05 40320.0 237.72 1971.0 243.04 30480.0 245.05 860300.0 247.11 6936.0 249.0 868900.0 250.89 48400.0 252.15 17550.0 252.96 137500.0 256.99 5466.0 258.73 9152.0 259.37 1105.0 261.06 177300.0 262.96 2067000.0 266.93 256500.0 271.01 1345000.0 277.14 3039.0 278.82 26560.0 279.63 5905.0 280.93 4387000.0 285.1 1664.0 287.06 21510.0 288.93 1080000.0 296.58 4933.0 306.98 1130000.0 324.95 22080000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000L9 PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-HOTE (LMFA02000477) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5-6,8-9,11,13,15,17,19H,2,4,7,10,12,14,16H2,1H3,(H,20,21)/b5-3-,8-6-,11-9-,15-13+ INCHIAUX=DJKDYDSBLPTYDK-HJZRZKEBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000L9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000L9 SCANS=303 54.88 28170.0 56.84 80790.0 57.78 5880.0 58.86 735800.0 63.14 3227.0 64.91 16980.0 66.38 14940.0 66.93 86570.0 68.39 3058.0 69.11 13680.0 70.91 1159000.0 72.64 1495.0 76.77 8155.0 78.29 2799.0 78.95 1138.0 80.92 145800.0 82.87 272800.0 84.87 53750.0 87.05 2994.0 90.45 8439.0 91.03 31050.0 92.78 207900.0 93.88 1338.0 94.42 3840.0 94.95 131000.0 96.88 348700.0 98.93 27620.0 99.99 2952.0 103.94 7649.0 104.96 83040.0 106.97 361300.0 109.02 192100.0 110.87 96740.0 111.41 3655.0 112.53 26330.0 113.38 7055.0 114.93 7924.0 116.86 188000.0 118.28 2926.0 119.02 57880.0 121.0 427000.0 123.0 156200.0 124.71 1809.0 125.31 17770.0 126.2 246.0 126.98 26710.0 127.71 1642.0 128.8 4594.0 129.56 4329.0 130.37 7469.0 131.16 21080.0 132.2 1092.0 132.95 203600.0 133.78 1013.0 134.97 1292000.0 135.97 4490.0 136.54 6840.0 137.09 87620.0 138.9 17490.0 139.65 6038.0 140.99 35780.0 142.57 1354.0 145.01 26210.0 146.16 9346.0 147.02 248500.0 148.1 2354.0 148.93 227600.0 152.0 15310.0 153.04 57150.0 155.01 121600.0 156.58 7416.0 157.08 32960.0 158.91 87180.0 159.59 5041.0 160.53 9239.0 161.03 288500.0 162.14 5787.0 162.97 479700.0 165.15 12460.0 165.89 8797.0 166.45 3747.0 167.0 59030.0 167.96 2843.0 169.1 26550.0 170.92 32590.0 171.91 572.0 172.92 37620.0 173.87 12510.0 175.01 1553000.0 176.91 229800.0 178.55 6899.0 179.08 54220.0 180.45 8863.0 180.99 182100.0 183.54 901.0 184.77 14300.0 185.3 1122.0 185.86 6369.0 187.7 592.0 189.0 2989000.0 191.02 75750.0 193.04 123100.0 193.66 1299.0 195.0 296500.0 196.94 93020.0 197.47 8592.0 198.86 33560.0 199.76 4188.0 200.93 133400.0 201.52 3208.0 203.01 31360.0 204.85 19550.0 205.39 9886.0 207.02 250400.0 209.42 1530.0 212.74 11190.0 213.4 4602.0 215.0 159500.0 215.59 4334.0 217.03 169300.0 218.97 222300.0 219.61 5037.0 221.87 4725.0 223.23 1300.0 225.05 5624.0 229.06 3707000.0 230.28 1766.0 230.81 47350.0 233.0 2641000.0 234.55 1259.0 235.08 222600.0 237.0 36910.0 244.96 78820.0 245.49 2227.0 247.09 256800.0 248.19 2508.0 248.94 1254.0 252.8 16820.0 255.01 162200.0 255.66 4052.0 256.77 539.0 257.45 1484.0 261.47 1168.0 262.01 1489.0 271.55 799.0 272.98 2581000.0 275.23 5059.0 276.18 1342.0 288.39 4383.0 288.96 156500.0 289.52 6633.0 290.97 3093000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LA PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-HOTrE (LMFA02000476) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+ INCHIAUX=ILSZLGCGBGSHFR-CGLYFWTESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LA SCANS=304 54.59 4006.0 55.13 5857.0 56.86 27520.0 57.63 555.0 58.79 556700.0 66.39 1760.0 67.07 11670.0 68.97 9332.0 70.86 691800.0 72.48 776.0 73.15 1566.0 79.96 8549.0 80.56 10730.0 81.16 7385.0 82.86 206500.0 84.46 5978.0 85.26 16290.0 86.52 11360.0 90.89 12940.0 92.51 14240.0 93.16 40710.0 94.67 32640.0 95.2 4838.0 96.88 147200.0 98.48 5550.0 99.1 21110.0 100.6 8077.0 101.12 327.0 103.25 1984.0 104.08 1934.0 105.04 12050.0 105.83 3950.0 106.99 31560.0 108.82 43610.0 109.37 3393.0 110.88 15280.0 112.76 22320.0 113.39 3507.0 113.92 9888.0 115.31 2558.0 116.96 8796.0 118.89 5836.0 120.56 5136.0 121.11 40930.0 122.98 57030.0 123.49 1484.0 124.88 8953.0 125.99 5519.0 126.78 36360.0 127.43 1893.0 128.16 3442.0 130.46 3018.0 133.91 522.0 135.0 53510.0 136.91 138200.0 137.46 2434.0 139.08 9167.0 140.07 179.0 140.93 37110.0 146.18 1898.0 146.84 3266.0 147.67 5354.0 148.43 6477.0 148.97 49020.0 150.38 305.0 151.29 11770.0 152.34 1752.0 153.15 8546.0 154.51 5096.0 155.05 43290.0 157.02 91.0 158.52 3701.0 160.84 16750.0 161.5 1601.0 162.44 5851.0 162.97 209300.0 165.26 13540.0 166.03 7477.0 166.87 26550.0 167.91 21030.0 168.85 11180.0 169.35 817.0 170.58 5241.0 171.09 6262.0 172.58 15230.0 173.42 5441.0 174.88 17560.0 176.97 988200.0 179.7 4349.0 180.78 13920.0 181.29 9835.0 182.23 28650.0 183.1 107900.0 185.16 432.0 185.85 1958.0 189.05 71050.0 191.06 1140000.0 194.25 1093.0 194.96 19780.0 196.08 12110.0 196.96 58270.0 198.96 1384.0 199.53 1460.0 200.86 6409.0 201.56 1447.0 202.99 161500.0 204.98 78740.0 205.5 436.0 206.12 714.0 206.85 1640.0 207.49 1739.0 208.96 519300.0 211.35 3189.0 214.7 3685.0 217.0 362700.0 219.08 322700.0 220.97 141200.0 222.7 15440.0 223.39 7734.0 224.5 1453.0 227.2 781.0 228.48 1268.0 231.09 2485000.0 233.0 334300.0 235.03 17740000.0 237.09 174900.0 238.82 19230.0 240.71 4136.0 243.28 4433.0 244.99 15600.0 246.7 3008.0 247.3 14360.0 250.12 1846.0 250.95 2724.0 252.37 1155.0 254.92 16170.0 257.06 299500.0 258.98 30110.0 263.22 267.0 264.94 9269.0 270.75 1962.0 272.96 162800.0 275.0 19230000.0 288.26 2347.0 290.54 2124.0 291.1 49010.0 293.01 10720000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LB PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-HOTrE (LMFA02000478) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC(O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/b3-2-,9-7-,15-13- INCHIAUX=PSQSSLVXOIJSMX-XAFOFORCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LB SCANS=305 55.01 747.0 56.84 41030.0 58.77 90030.0 61.72 947.0 66.69 5437.0 68.92 3546.0 70.88 28710.0 79.89 4155.0 80.83 10400.0 82.75 42330.0 83.37 2375.0 84.9 3253.0 86.49 713.0 91.07 5621.0 92.46 2413.0 93.01 20130.0 94.77 6021.0 96.89 36440.0 98.7 15640.0 105.06 3123.0 106.95 2944.0 108.79 9707.0 112.12 1770.0 112.9 572.0 114.73 3503.0 116.76 7267.0 119.22 2272.0 120.72 1932.0 121.3 10880.0 122.55 1606.0 123.05 8066.0 126.6 1646.0 127.28 7036.0 129.24 3108.0 130.64 1240.0 133.01 4584.0 134.09 1383.0 134.9 14000.0 135.51 5634.0 137.01 9488.0 138.6 948.0 140.42 7616.0 141.21 12220.0 147.03 4635.0 148.72 6053.0 149.3 12250.0 150.89 28770.0 152.99 3610.0 154.26 926.0 154.91 13850.0 156.71 6398.0 159.16 4382.0 166.41 9228.0 167.94 427.0 174.55 5713.0 175.31 25560.0 176.92 241200.0 178.36 1620.0 181.94 25120.0 182.7 5717.0 185.23 3628.0 186.79 2694.0 189.44 430.0 194.03 864.0 194.73 10150.0 195.57 6853.0 196.98 19610.0 202.71 9090.0 203.4 5609.0 204.95 101400.0 208.47 1326.0 209.03 11520.0 211.26 2087.0 215.02 1461.0 216.54 844.0 218.78 32630.0 219.96 6961.0 222.96 84370.0 223.6 3111.0 225.26 801.0 226.82 1393.0 228.56 1084.0 231.06 459600.0 234.99 26450.0 239.2 23500.0 241.0 1299.0 245.53 2157.0 246.97 57020.0 249.03 3950000.0 250.98 36550.0 251.71 7124.0 255.33 3086.0 257.07 50280.0 258.52 2951.0 259.1 316.0 261.16 2875.0 265.31 9526.0 273.5 8654.0 275.02 4024000.0 277.19 3169.0 290.55 5619.0 291.14 50590.0 292.99 2571000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LC PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-HOTE (LMFA02000479) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C18H28O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5-8,11,13,19H,3-4,9-10,12,14-17H2,(H,20,21)/b2-1-,7-5-,8-6-,13-11- INCHIAUX=DFGDZELNUOOQLH-VINJGZITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LC SCANS=306 54.88 6921.0 56.42 1130.0 56.95 14430.0 57.82 1371.0 58.82 590900.0 64.87 10640.0 66.87 70760.0 68.89 81250.0 70.21 1646.0 70.84 125700.0 72.87 2152.0 76.86 325.0 78.82 10340.0 79.88 626.0 80.86 110700.0 82.89 154400.0 84.76 20680.0 85.35 2917.0 86.12 902.0 87.0 8577.0 88.64 1265.0 90.87 54640.0 92.8 92920.0 93.32 3814.0 94.89 71120.0 96.39 2353.0 96.98 75600.0 98.85 16190.0 100.73 6879.0 103.78 5380.0 104.39 8215.0 105.05 63360.0 106.06 2132.0 106.96 226000.0 107.96 1577.0 109.0 94700.0 110.4 1125.0 111.03 38200.0 111.97 4347.0 112.97 3058.0 113.87 1693.0 115.43 582.0 116.93 80860.0 118.9 74650.0 120.13 2599.0 120.98 243900.0 122.93 112700.0 125.21 31070.0 127.15 19190.0 128.14 971.0 129.19 12670.0 131.02 13150.0 132.06 3404.0 132.97 127900.0 133.94 6546.0 134.99 240400.0 137.04 62340.0 138.59 3068.0 139.16 19810.0 139.91 6956.0 140.79 46340.0 141.41 6622.0 143.03 8092.0 144.93 14020.0 145.46 4526.0 147.04 109000.0 147.71 5194.0 148.53 4858.0 149.05 199800.0 150.58 3326.0 151.26 11820.0 151.98 5804.0 152.86 35050.0 153.99 2541.0 154.71 29040.0 155.33 5717.0 157.29 821.0 158.05 3736.0 158.92 61730.0 160.93 98680.0 161.49 2316.0 163.01 522900.0 164.97 251.0 166.2 2573.0 167.63 8964.0 168.33 4501.0 169.14 32830.0 170.54 178.0 171.05 16220.0 172.99 27540.0 173.88 6576.0 174.98 871200.0 176.79 145700.0 177.35 41370.0 178.4 832.0 179.02 22120.0 180.06 5223.0 180.79 21260.0 183.06 19740.0 184.08 488.0 184.92 10290.0 188.95 197900.0 191.05 234800.0 192.41 536.0 192.93 25130.0 193.45 1360.0 194.95 234400.0 196.52 9385.0 199.03 25940.0 199.89 10440.0 200.72 31450.0 201.34 25820.0 202.91 14650.0 203.43 1246.0 204.46 6508.0 205.09 47900.0 207.01 67330.0 207.52 3127.0 209.02 108600.0 211.29 2650.0 212.96 5833.0 214.93 22200.0 217.07 1359000.0 218.9 37780.0 219.55 6596.0 221.19 535.0 222.24 2257.0 225.08 18130.0 227.21 895.0 229.07 2075000.0 232.78 28610.0 233.34 2636.0 235.06 246600.0 236.97 36810.0 237.53 1494.0 241.1 13950.0 242.37 3254.0 243.01 145600.0 244.42 4429.0 244.99 350100.0 247.1 645000.0 249.16 985.0 251.52 2210.0 253.02 26450.0 253.53 305.0 255.02 216400.0 256.61 5143.0 258.98 63270.0 259.64 1794.0 261.0 1888000.0 262.96 470900.0 272.98 2169000.0 275.39 1364.0 277.94 856.0 288.56 4356.0 289.07 124800.0 290.97 3386000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LD PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5(E),9(Z),12(Z)-7-HOTrE (LMFA02000447) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)/C=C/CCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h6-7,9,11-12,15,17,19H,2-5,8,10,13-14,16H2,1H3,(H,20,21)/b7-6-,11-9-,15-12+ INCHIAUX=AYAXHHSGKZMBHR-XINQLHMASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LD SCANS=307 56.8 18650.0 58.86 370000.0 66.89 4589.0 68.81 86890.0 70.72 26740.0 72.62 3380.0 78.79 12030.0 79.74 4022.0 81.17 459.0 82.6 4949.0 83.2 7531.0 84.57 818.0 85.1 19610.0 86.13 967.0 86.69 4945.0 87.29 272.0 94.91 37200.0 96.91 1106000.0 98.0 546.0 100.39 332.0 101.02 3910.0 102.53 2172.0 104.63 703.0 105.86 460.0 107.1 6640.0 107.92 650.0 109.08 9116.0 111.15 9165.0 112.94 2158000.0 116.47 2177.0 119.19 1696.0 120.56 924.0 121.1 8467.0 122.92 27160.0 123.81 4417.0 126.82 7140.0 128.57 3869.0 129.17 7534.0 130.15 1357.0 130.91 3937.0 135.1 5676.0 136.94 2647.0 138.84 9158.0 140.96 4104000.0 149.02 40100.0 151.04 600200.0 152.56 1278.0 153.24 3609.0 154.94 2048.0 156.95 45590.0 159.24 2014.0 160.95 11270.0 161.5 3253.0 162.99 8735.0 168.3 1419.0 174.02 668.0 174.85 4904.0 175.47 2256.0 177.03 452000.0 179.07 153700.0 180.66 3796.0 182.45 390.0 189.15 6381.0 190.01 2355.0 190.66 4871.0 194.39 2717.0 195.11 86830.0 198.7 2138.0 202.91 224800.0 205.5 1990.0 209.19 4156.0 211.44 650.0 217.23 118.0 224.82 6385.0 231.07 659400.0 233.87 565.0 237.35 387.0 239.12 1082.0 242.31 2304.0 246.54 462.0 247.04 1519.0 248.67 29370.0 249.22 82040.0 255.08 575.0 256.87 31640.0 257.5 3657.0 264.8 11600.0 265.5 2087.0 274.98 555400.0 291.16 11460.0 292.99 2476000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LE PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-HOTrE (LMFA02000480) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCCCCC/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,11,13,19H,3-4,6,8-10,12,14-17H2,(H,20,21)/b2-1-,7-5-,13-11- INCHIAUX=MYHBSGIXHQNKKA-QBSQDQRFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LE SCANS=309 56.54 3279.0 57.09 6942.0 57.81 2964.0 58.34 23510.0 58.92 135100.0 59.91 482.0 60.91 5940.0 67.06 3884.0 69.29 2555.0 70.87 35230.0 72.04 6018.0 79.74 11730.0 80.37 2420.0 81.2 17670.0 82.79 29740.0 84.82 218.0 86.52 467.0 87.1 6608.0 90.63 14510.0 91.3 3708.0 92.48 4932.0 93.09 14440.0 95.13 1502.0 96.73 35220.0 97.39 321.0 98.61 12260.0 99.28 2749.0 104.88 1666.0 106.4 994.0 106.94 13260.0 107.63 2323.0 109.0 18530.0 110.17 1596.0 110.67 10310.0 111.33 9203.0 112.52 870.0 113.75 1635.0 115.02 6452.0 118.67 6736.0 119.25 1786.0 120.91 21340.0 122.95 16200.0 125.03 9642.0 125.7 3733.0 126.35 2027.0 126.91 21400.0 129.13 9707.0 131.22 5225.0 132.6 2534.0 134.42 1606.0 135.18 29490.0 137.71 588.0 139.14 16000.0 140.79 12000.0 141.36 7695.0 147.96 6786.0 148.79 5581.0 149.35 12990.0 151.03 2372.0 152.08 3720.0 153.5 7783.0 154.73 7735.0 155.43 2794.0 157.11 5655.0 158.53 1651.0 161.42 2848.0 162.78 36110.0 164.39 5661.0 164.99 5633.0 166.02 7619.0 167.17 8091.0 167.82 4192.0 169.53 707.0 174.85 5988.0 176.93 185700.0 177.49 8010.0 179.03 1100.0 179.77 5948.0 182.15 35420.0 183.11 29890.0 187.05 1116.0 189.4 10750.0 190.55 3945.0 191.16 54810.0 191.96 4653.0 194.65 14250.0 195.28 14420.0 196.2 6843.0 196.94 34990.0 197.49 7643.0 200.62 3443.0 201.34 8747.0 202.89 33510.0 203.44 719.0 204.99 4128.0 205.5 3164.0 207.85 16200.0 208.98 7553.0 209.56 9865.0 214.84 1631.0 215.35 2674.0 216.96 32440.0 219.03 203500.0 223.03 1546.0 224.47 1787.0 229.35 487.0 231.03 613400.0 232.93 9885.0 236.44 14660.0 237.07 99930.0 239.19 7496.0 245.01 110100.0 246.58 5415.0 247.13 67460.0 252.29 210.0 254.97 8917.0 256.9 120400.0 258.73 535.0 259.36 2441.0 260.9 81610.0 263.03 3635000.0 265.02 460900.0 272.95 45310.0 274.99 5987000.0 289.31 6240.0 291.05 155600.0 293.0 7295000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LF PEPMASS=307.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=3(Z),6(Z),12(Z),15(Z)-9,10-DiHOTE (LMFA02000438) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7-12,16-17,19-20H,2,5-6,13-15H2,1H3,(H,21,22)/b4-3-,10-7-,11-8-,12-9- INCHIAUX=XKBFAEALWXELMK-KUTUGXQDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LF SCANS=310 52.67 1052.0 54.94 3463.0 56.61 42350.0 57.78 561800.0 58.69 1211000.0 62.96 2139.0 66.89 30150.0 68.76 27030.0 70.38 7826.0 70.92 169900.0 71.91 4003.0 72.85 2473000.0 78.62 6523.0 80.1 28540.0 80.83 100700.0 82.15 3409.0 82.8 52040.0 83.97 92950.0 84.88 239300.0 86.4 2162.0 86.96 7637.0 90.82 3292.0 92.66 79370.0 93.19 23560.0 94.92 310500.0 96.83 41570.0 98.43 34710.0 99.03 98500.0 101.18 10190.0 104.7 3226.0 105.63 38590.0 106.97 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8149.0 206.59 5183.0 208.71 2229.0 217.05 981.0 222.81 24640.0 223.33 4482.0 227.04 254800.0 228.77 13850.0 231.21 1766.0 233.08 623.0 236.67 6003.0 238.7 14700.0 241.26 692.0 245.08 262300.0 248.59 179.0 253.03 2176.0 260.83 3076.0 263.02 16450.0 268.55 2583.0 270.88 11800.0 287.28 211.0 288.92 14970.0 289.62 3148.0 307.04 460900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LG PEPMASS=307.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=3(Z),6(Z),9(Z),12(Z)-15,16-DiHOTE (LMFA02000452) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4-7,10-13,16-17,19-20H,2-3,8-9,14-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-10-,13-11- INCHIAUX=IFRAKRZHDPZNJU-XBOCNYGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LG SCANS=311 54.31 9149.0 54.83 76050.0 56.85 1217000.0 58.86 750800.0 60.89 429.0 66.85 52070.0 68.35 11020.0 68.86 70720.0 70.53 14440.0 71.03 152600.0 72.83 53940.0 78.49 2279.0 79.1 2068.0 80.77 34510.0 81.32 6916.0 82.65 32430.0 83.27 7620.0 84.86 2235000.0 86.86 13020000.0 90.6 20830.0 92.97 190700.0 94.69 150500.0 95.35 20410.0 96.84 136700.0 98.38 1812.0 98.97 35060.0 100.97 859000.0 102.93 5599.0 103.81 4450.0 104.66 16780.0 105.3 11510.0 106.96 772000.0 108.97 80000.0 110.47 31230.0 111.14 32500.0 112.14 43590.0 113.07 41240.0 115.13 18120.0 117.08 22630.0 118.61 11210.0 119.13 133200.0 120.98 901700.0 122.47 6342.0 123.02 45030.0 123.96 30450.0 124.67 33020.0 125.27 11660.0 126.94 13020.0 129.39 3584.0 130.61 9968.0 131.42 1836.0 132.98 288100.0 134.02 2055.0 134.93 98060.0 137.27 2325.0 139.03 35360.0 142.95 18050.0 145.07 37520.0 147.07 147400.0 149.07 281600.0 150.58 462.0 151.32 6604.0 152.75 66060.0 153.38 9397.0 155.28 13590.0 156.68 4783.0 158.75 73980.0 160.75 38400.0 161.32 9381.0 162.66 13650.0 163.31 26060.0 164.42 954.0 166.72 20760.0 167.36 12780.0 169.27 600.0 170.72 16780.0 172.94 173400.0 175.0 5668000.0 176.66 16380.0 177.28 25050.0 178.73 29590.0 182.04 3059.0 182.85 92600.0 184.45 4889.0 185.1 5254.0 186.92 451600.0 188.66 27630.0 189.38 1372.0 190.76 3928.0 191.32 12230.0 192.8 22710.0 193.44 5766.0 195.54 2853.0 196.76 6704.0 198.6 22230.0 200.65 31120.0 201.26 10480.0 202.6 18240.0 203.3 38180.0 205.04 165500.0 208.44 14270.0 209.26 10940.0 212.97 1965.0 213.72 17770.0 214.6 19120.0 215.58 12850.0 216.64 37530.0 217.22 10530.0 219.0 947900.0 221.11 52450.0 221.76 5538.0 222.59 10630.0 223.29 2879.0 225.31 8037.0 227.03 803000.0 228.82 13370.0 229.45 1151.0 230.98 119000.0 232.47 5890.0 233.07 15070.0 234.57 4790.0 238.92 7387.0 241.53 8243.0 243.07 44520.0 245.14 151800.0 246.6 37340.0 247.13 6985.0 249.13 125400.0 250.88 5884.0 252.98 10730.0 256.36 873.0 258.58 3241.0 260.45 2745.0 261.19 13680.0 262.48 6302.0 262.99 32970.0 266.74 92260.0 268.82 6455.0 270.89 57800.0 272.07 3415.0 277.23 1764.0 279.14 566.0 285.07 2319.0 286.61 60410.0 287.25 14540.0 288.84 164900.0 289.5 26180.0 294.16 1770.0 302.5 1710.0 303.41 1657.0 304.9 41220.0 305.4 820.0 307.0 1311000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LH PEPMASS=307.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=3(Z),6(Z),9(Z),15(Z)-12,13-DiHOTE (LMFA02000448) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3-5,8-12,16-17,19-20H,2,6-7,13-15H2,1H3,(H,21,22)/b5-4-,10-3-,11-8-,12-9- INCHIAUX=UTJJDXGOKIBOLZ-RHBCWKDISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LH SCANS=312 52.92 2577.0 54.8 27560.0 56.64 48030.0 57.82 759200.0 58.83 190900.0 65.0 2934.0 66.32 1561.0 66.84 30810.0 67.36 862.0 69.01 7637.0 70.3 3859.0 70.84 118200.0 72.86 2005000.0 79.74 52160.0 80.83 245100.0 82.8 117600.0 83.75 23050.0 84.87 74320.0 85.49 1291.0 86.37 854.0 86.93 19830.0 90.96 33620.0 92.87 51690.0 94.32 3131.0 94.92 23180.0 96.8 152000.0 97.38 4168.0 98.85 233200.0 100.67 4985.0 102.81 8167.0 104.89 31150.0 105.55 9096.0 106.94 533900.0 108.9 1131000.0 110.93 322400.0 112.39 20080.0 114.68 5881.0 117.2 4405.0 118.45 14360.0 119.03 56320.0 120.17 4101.0 120.98 188100.0 122.43 1608.0 123.08 30280.0 124.11 4611.0 125.02 233200.0 126.97 6158000.0 131.07 13070.0 131.85 3454.0 132.97 128000.0 133.52 2719.0 135.01 1832000.0 136.98 71270.0 137.94 32190.0 139.37 1866.0 140.87 27060.0 141.45 2018.0 143.33 5768.0 144.98 23670.0 145.99 10120.0 146.98 399200.0 148.55 2526.0 149.18 7412.0 149.87 4195.0 151.06 20110.0 151.87 6593.0 152.95 4943.0 153.83 1868.0 154.91 8003.0 155.43 1962.0 156.86 179700.0 158.57 11200.0 159.36 9584.0 159.97 4573.0 160.97 91430.0 161.51 1196.0 162.9 68620.0 163.64 4336.0 164.98 225500.0 167.32 2479.0 170.82 13510.0 171.83 155.0 172.92 113400.0 173.59 3042.0 174.96 1762000.0 176.18 99150.0 177.07 62080.0 178.94 5214000.0 181.01 69260.0 183.38 584.0 186.73 9973.0 187.28 196.0 189.03 138100.0 191.0 311000.0 192.99 1072000.0 194.23 60290.0 195.11 14300.0 196.67 6010.0 201.32 7070.0 202.87 1277.0 204.29 1151.0 205.04 234.0 208.99 583900.0 210.73 5330.0 211.37 459.0 213.09 4831.0 215.17 2257.0 218.67 12760.0 219.94 455100.0 221.0 1551.0 224.5 1225.0 226.97 296800.0 228.78 7247.0 229.37 2232.0 232.93 1527.0 236.71 2600.0 237.97 270.0 240.61 1189.0 241.49 1605.0 242.48 2117.0 245.08 485000.0 247.26 3663.0 248.29 3380.0 252.8 1379.0 256.45 854.0 258.68 396.0 260.78 10390.0 261.4 2823.0 263.11 17110.0 270.74 17490.0 271.39 16010.0 277.73 960.0 286.29 3676.0 288.95 206200.0 289.58 10220.0 299.4 4026.0 304.64 1546.0 306.96 4715000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LI PEPMASS=307.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=3(Z),9(Z),12(Z),15(Z)-6,7-DiHOTE (LMFA02000437) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h3-4,6-7,9-12,16-17,19-20H,2,5,8,13-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,12-11- INCHIAUX=FFGXSAGFFZIUGX-DEZMJOPXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LI SCANS=313 54.62 7528.0 56.64 3571.0 57.18 4406.0 57.8 190600.0 58.48 2795.0 64.49 4535.0 66.69 13450.0 67.28 3789.0 69.23 1517.0 70.26 3813.0 70.93 20850.0 71.83 1144.0 72.89 402100.0 76.5 416.0 77.42 5557.0 79.63 5328.0 80.87 17750.0 82.39 1272.0 82.95 28680.0 83.73 1088.0 84.94 19130.0 93.01 27840.0 94.84 275100.0 96.9 68230.0 98.6 28100.0 99.31 10130.0 101.24 2020.0 105.57 5088.0 106.82 11900.0 107.49 12610.0 108.76 36480.0 109.35 4708.0 110.87 70320.0 111.46 15190.0 112.89 771100.0 118.84 9879.0 119.37 982.0 120.84 151300.0 122.84 3114.0 124.38 2660.0 124.92 48070.0 131.87 7120.0 132.53 2764.0 133.08 12000.0 134.4 14550.0 135.02 41210.0 136.31 4040.0 136.94 16230.0 138.49 1025.0 139.07 8322.0 141.32 9090.0 142.39 1244.0 146.18 10560.0 147.08 9238.0 149.0 416400.0 150.42 2109.0 157.11 1666.0 157.88 2617.0 158.8 14470.0 159.49 8248.0 160.29 724.0 160.99 1952.0 161.59 3940.0 163.25 6500.0 165.1 6646.0 166.78 2007.0 169.35 2540.0 171.09 18250.0 176.93 45940.0 177.8 2362.0 179.07 5249.0 184.49 3116.0 185.06 755.0 186.73 11850.0 188.97 617900.0 190.72 3663.0 194.77 870.0 202.67 5234.0 207.32 34020.0 208.17 15530.0 211.06 4148.0 220.49 4550.0 221.12 904.0 222.8 8516.0 224.69 2874.0 226.39 1675.0 227.54 9242.0 228.95 2169.0 232.66 2106.0 233.39 1199.0 238.62 13300.0 240.89 1416.0 245.06 79300.0 245.69 1538.0 247.3 3340.0 248.82 5969.0 260.68 1982.0 263.32 5436.0 267.33 1161.0 270.77 8227.0 279.04 5229.0 286.25 10970.0 287.93 4009.0 289.31 3569.0 307.09 28320.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LJ PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5,6-DiHODE (LMFA02000461) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CCC(O)C(O)CCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)17(20)14-12-15-18(21)22/h6-7,9-10,16-17,19-20H,2-5,8,11-15H2,1H3,(H,21,22)/b7-6-,10-9- INCHIAUX=OHKQKWBPPNTVMR-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LJ SCANS=314 52.75 221.0 53.25 1497.0 54.79 71110.0 56.77 84930.0 57.72 95420.0 58.84 708500.0 60.77 6757.0 65.06 1511.0 67.0 13220.0 68.92 113300.0 70.89 2892000.0 72.86 1065000.0 78.78 1711.0 79.76 13000.0 80.91 150200.0 82.89 976600.0 84.88 741900.0 86.88 1011000.0 92.87 2979.0 93.91 2515.0 94.93 175000.0 96.88 202100.0 97.68 2053.0 98.9 3425000.0 100.9 7927000.0 102.96 1060.0 106.22 567.0 106.89 28430.0 108.96 206100.0 110.92 101200.0 111.54 6461.0 112.16 4100.0 112.75 46530.0 114.98 5107000.0 116.88 4884.0 120.31 792.0 121.01 20430.0 122.25 2908.0 122.97 70180.0 123.77 12590.0 125.0 84470.0 125.67 7986.0 126.93 490600.0 128.95 135700.0 134.54 17580.0 135.15 34880.0 137.08 1225000.0 139.07 43890.0 140.55 6032.0 141.17 47000.0 141.7 1757.0 142.65 10280.0 143.42 41920.0 144.96 3487000.0 146.74 4854.0 147.26 284.0 147.79 2801.0 148.99 29540.0 150.25 5841.0 150.99 166000.0 152.5 1495.0 153.09 7546.0 154.67 10040.0 155.47 2430.0 156.07 559.0 157.38 1703.0 158.3 1137.0 159.0 16870.0 159.95 2777.0 163.05 13840.0 163.56 1707.0 165.02 714200.0 166.12 2926.0 166.96 96800.0 167.75 1614.0 168.92 8396.0 169.97 632.0 171.63 326.0 174.96 87460.0 175.5 9695.0 177.04 290500.0 179.0 88350.0 180.96 43270.0 183.29 1499.0 186.73 9372.0 188.86 3159.0 190.23 1017.0 190.96 75570.0 191.51 495.0 193.02 1811000.0 194.54 4118.0 195.09 119100.0 196.84 1154.0 197.4 2242.0 200.51 1704.0 201.05 31440.0 203.16 19770.0 204.19 1663.0 205.11 78450.0 205.71 155.0 207.5 927.0 208.51 218.0 209.13 26910.0 209.75 2134.0 215.07 1051.0 217.04 1236.0 219.05 166200.0 221.09 241000.0 222.25 11240.0 223.06 5243.0 223.67 8526.0 224.42 12030.0 227.61 609.0 228.99 140400.0 229.55 2943.0 231.13 834300.0 233.07 47290.0 235.0 32900.0 237.06 632400.0 239.54 3905.0 244.85 19870.0 245.44 5531.0 247.12 843600.0 249.08 706000.0 250.31 44.0 251.51 2091.0 252.99 4312.0 254.75 4882.0 256.62 2380.0 257.16 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154400.0 58.1 3968.0 58.79 174500.0 61.98 1633.0 66.63 6068.0 67.18 5464.0 68.28 6166.0 68.89 72790.0 70.75 52760.0 71.32 1361.0 75.19 1383.0 79.59 8553.0 80.37 28040.0 81.23 28000.0 82.9 141700.0 84.54 10010.0 85.19 20300.0 86.54 1020.0 87.32 2091.0 92.77 11700.0 93.51 2707.0 94.95 39740.0 96.84 75100.0 97.46 5117.0 98.87 29800.0 101.16 7312.0 103.01 375.0 104.82 11530.0 105.64 3192.0 106.84 11370.0 107.41 928.0 108.19 2345.0 108.86 13690.0 109.59 2337.0 110.93 16120.0 112.95 33270.0 118.53 3027.0 119.23 3843.0 120.91 44520.0 121.5 2173.0 123.0 1301000.0 124.95 724200.0 126.09 1492.0 126.84 7511.0 128.8 2177.0 131.31 340.0 134.94 8265.0 136.0 2565.0 136.52 1942.0 137.14 10840.0 138.51 4552.0 139.08 342300.0 140.98 14150000.0 143.47 1585.0 145.2 4491.0 147.25 4573.0 148.54 1360.0 149.08 78130.0 150.99 857200.0 152.16 1639.0 152.94 90980.0 155.03 58810.0 156.98 5188.0 158.53 2049.0 161.53 3754.0 163.02 13250.0 163.83 22240.0 164.39 7099.0 164.94 110800.0 166.96 399500.0 168.93 4651000.0 173.25 4466.0 175.01 5115.0 177.07 368800.0 178.92 31500.0 180.98 28610.0 181.55 2278.0 182.45 5714.0 183.12 5143.0 184.9 468600.0 188.95 8336.0 189.54 1617.0 190.71 4861.0 194.96 136200.0 195.52 7585.0 196.97 117200.0 200.51 1073.0 201.34 3580.0 202.61 7010.0 203.16 52770.0 204.96 11280.0 207.04 8223.0 207.57 1727.0 209.0 4512.0 215.49 1040.0 218.92 35970.0 222.89 60360.0 223.53 5437.0 228.48 1823.0 231.08 870700.0 233.4 19880.0 234.88 7370.0 237.08 114600.0 237.6 5394.0 239.29 1554.0 246.03 1700.0 246.99 125500.0 247.63 1328.0 249.01 1083000.0 254.97 3129.0 257.03 159100.0 259.78 3173.0 262.92 8049.0 263.47 4221.0 265.0 1323000.0 268.61 1159.0 270.75 1146.0 275.02 3823000.0 291.03 30150.0 293.01 13520000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LL PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),11(E)-10-HODE (LMFA02000444) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC/C=C/C(O)CC/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9,11,14,17,19H,2-5,7-8,10,12-13,15-16H2,1H3,(H,20,21)/b9-6-,14-11+ INCHIAUX=RTFREGQDNRCUEI-BLMPOAMMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LL SCANS=316 54.6 7055.0 56.64 11890.0 57.17 978.0 58.38 4425.0 58.92 116200.0 60.65 726.0 64.1 1514.0 65.2 1143.0 66.96 424.0 67.51 913.0 68.87 8046.0 70.77 105900.0 71.28 3545.0 80.28 15900.0 80.96 6523.0 81.79 3995.0 82.87 306900.0 84.81 9517.0 85.35 1614.0 86.84 4337.0 88.65 647.0 94.85 28030.0 96.94 44390.0 98.92 10720.0 105.04 1162.0 107.27 1839.0 108.92 139400.0 110.52 20270.0 111.11 52800.0 112.58 3674.0 113.13 17330.0 114.79 4788.0 116.95 4811.0 118.58 5996.0 120.92 8198.0 121.54 2296.0 122.89 22890.0 134.92 41350.0 135.84 3553.0 137.03 532600.0 139.01 3345000.0 140.22 1202.0 141.01 134700.0 142.79 30110.0 143.43 5722.0 146.03 500.0 148.56 1108.0 149.12 4348.0 150.5 2329.0 152.97 125600.0 153.87 13670.0 155.0 10630000.0 157.18 2808.0 158.12 631.0 160.2 4855.0 160.97 4328.0 163.06 24140.0 163.57 284.0 164.91 166200.0 167.04 61580.0 168.78 11100.0 173.07 4773.0 174.49 1734.0 175.04 3044.0 176.99 6549.0 179.38 8932.0 180.53 8062.0 181.06 87070.0 182.95 5081000.0 192.7 2120.0 195.18 11810.0 197.47 7369.0 202.85 6898.0 203.73 4952.0 204.89 9678.0 206.47 4108.0 209.15 3216.0 211.3 3393.0 212.89 13610.0 213.46 2647.0 216.41 4919.0 218.6 8390.0 220.13 1458.0 221.05 28510.0 221.89 1326.0 222.58 4666.0 223.68 1707.0 228.74 1628.0 232.58 2215.0 233.11 120400.0 235.88 3230.0 237.3 2789.0 238.43 3779.0 239.39 2261.0 240.53 3974.0 241.08 2049.0 247.22 3329.0 249.09 592100.0 251.08 285400.0 252.77 1367.0 254.43 5637.0 257.3 1615.0 259.04 167900.0 259.68 1688.0 264.68 2550.0 265.39 986.0 266.53 11420.0 267.16 46950.0 272.32 646.0 274.93 17760.0 277.03 5033000.0 293.02 593400.0 295.01 55530000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LM PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),11(E)-10-oxo-ODE (LMFA02000445) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC/C=C/C(=O)CC/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9,11,14H,2-5,7-8,10,12-13,15-16H2,1H3,(H,20,21)/b9-6-,14-11+ INCHIAUX=QMTYMSFFZCYAIQ-BLMPOAMMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LM SCANS=317 52.95 2411.0 53.86 2159.0 54.91 4734.0 56.84 168000.0 58.86 193200.0 65.09 1643.0 67.08 12280.0 68.37 9516.0 68.95 38210.0 70.38 2326.0 70.89 83200.0 73.09 68.0 78.73 4904.0 79.89 207200.0 80.55 19050.0 81.09 10710.0 82.32 2700.0 82.95 309700.0 84.84 8713.0 88.52 3192.0 90.65 2201.0 91.23 879.0 92.74 23400.0 93.4 916.0 94.9 91230.0 96.89 84700.0 98.98 485.0 105.55 7329.0 106.24 10110.0 106.96 44040.0 108.93 443100.0 110.7 12700.0 111.31 7222.0 112.65 5914.0 113.23 7258.0 117.02 6023.0 119.01 28730.0 120.4 7486.0 121.2 20120.0 123.25 4212.0 124.96 34310.0 125.52 787.0 127.01 148700.0 132.47 2219.0 133.23 14140.0 134.5 16330.0 135.15 96410.0 136.99 1529000.0 139.03 556400.0 145.31 546.0 147.31 957.0 150.89 55040.0 151.44 3363.0 153.01 2221000.0 154.96 164100.0 158.46 11170.0 161.04 16190.0 161.92 3619.0 162.91 174500.0 164.35 8055.0 165.06 62030.0 167.29 3325.0 174.63 1416.0 175.55 6917.0 177.42 3163.0 178.36 6889.0 179.07 123700.0 180.75 48940.0 181.42 27520.0 182.05 668.0 183.11 11180.0 184.58 3911.0 191.22 8039.0 195.05 31680.0 196.95 15650.0 199.0 25330.0 200.26 1038.0 200.8 2304.0 201.31 1453.0 202.99 8123.0 206.52 2733.0 208.76 898.0 210.99 17900.0 215.15 246.0 217.48 9255.0 218.06 81.0 218.76 22460.0 223.24 524.0 227.04 1509.0 229.24 691.0 229.86 3157.0 231.02 12790.0 232.95 21090.0 244.66 6928.0 245.27 2597.0 247.35 12950.0 249.07 388700.0 251.28 1752.0 254.1 2088.0 254.75 4843.0 256.95 5078.0 274.58 6578.0 275.21 70930.0 291.12 5857.0 293.0 1587000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LN PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),12(Z),15(Z)-9,10-DiHOTrE (LMFA02000439) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7-8,10-11,16-17,19-20H,2,5-6,9,12-15H2,1H3,(H,21,22)/b4-3-,10-7-,11-8- INCHIAUX=ZFHVNLJOCSRGII-HGUCXBRZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LN SCANS=318 54.64 16620.0 55.15 684.0 55.92 1497.0 56.58 16150.0 57.71 364500.0 58.83 527200.0 60.62 10970.0 67.02 14030.0 68.37 2651.0 68.93 44580.0 70.76 190200.0 72.86 1547000.0 74.97 1386.0 78.86 1023.0 79.63 5104.0 80.25 597.0 80.87 83430.0 81.54 5821.0 82.84 124600.0 83.84 12190.0 84.85 126000.0 86.86 36520.0 87.95 1758.0 90.42 5340.0 90.96 70120.0 92.79 61670.0 94.83 128300.0 96.01 1877.0 96.91 110900.0 97.78 2958.0 98.77 58670.0 99.32 2674.0 100.85 113300.0 101.4 856.0 102.71 1095.0 104.8 10770.0 105.41 1700.0 106.04 18340.0 106.93 79530.0 108.94 490500.0 110.69 43460.0 112.25 10860.0 112.85 20760.0 114.76 1038.0 116.96 38980.0 117.86 1093.0 118.51 3192.0 119.06 241900.0 120.48 14060.0 120.98 326300.0 122.98 352700.0 124.96 1611000.0 127.04 505200.0 128.74 809.0 129.34 672.0 130.93 101600.0 132.91 19100.0 133.58 783.0 134.94 280500.0 136.97 1460000.0 139.01 496500.0 140.97 11350000.0 142.92 181700.0 145.19 8187.0 145.77 3073.0 146.98 59910.0 149.03 788700.0 150.2 123300.0 151.07 107000.0 152.96 3515000.0 155.01 1503000.0 159.0 3576.0 160.53 8818.0 161.15 18500.0 162.15 6231.0 163.02 402800.0 164.85 63650.0 165.49 11380.0 166.92 1241000.0 168.94 3059000.0 170.96 4585000.0 173.85 3214.0 174.57 14480.0 175.09 226000.0 176.08 230.0 177.49 4814.0 178.27 6876.0 179.14 33960.0 180.92 1507000.0 182.33 88920.0 183.33 15380.0 184.4 1014.0 184.92 42590.0 186.52 3099.0 187.15 21840.0 188.9 12420.0 189.74 6178.0 191.07 42730.0 192.99 119800.0 194.99 34110.0 195.63 7985.0 196.9 45430.0 197.52 6961.0 198.93 7976000.0 200.24 7537.0 201.43 649.0 202.97 30040.0 203.95 3914.0 205.39 4361.0 209.63 2022.0 212.7 14720.0 213.38 5576.0 215.41 93.0 216.66 5310.0 217.41 6176.0 218.93 39420.0 220.3 2341.0 222.58 4200.0 223.49 2321.0 226.75 6000.0 229.03 1072000.0 231.09 14210.0 233.12 4591.0 233.67 1287.0 235.08 23740.0 236.69 4460.0 244.3 3395.0 244.99 6866.0 245.57 3812.0 247.09 373600.0 251.97 9882.0 252.89 602.0 255.04 60520.0 255.97 3038.0 257.05 1694.0 260.55 5819.0 261.09 3049.0 263.09 152200.0 268.26 1489.0 270.76 882.0 271.38 2118.0 272.99 1368000.0 275.0 1004.0 277.03 224600.0 279.08 3773.0 281.27 1033.0 288.28 2194.0 289.44 2015.0 290.98 3997000.0 300.65 1466.0 306.95 25590.0 308.98 12130000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LO PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),12(Z)-10-oxo-ODE (LMFA02000442) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)CC/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,8-9,11H,2-5,7,10,12-16H2,1H3,(H,20,21)/b9-6-,11-8- INCHIAUX=MUXLQGLFZHZOEI-WALAJLDXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LO SCANS=320 53.94 245.0 54.44 1306.0 55.1 4484.0 56.85 219400.0 58.26 12200.0 58.84 229900.0 63.32 277.0 64.29 437.0 66.83 14070.0 68.9 47460.0 69.76 2516.0 70.85 66330.0 72.9 1111.0 79.83 247800.0 80.95 70070.0 81.96 2042.0 82.85 434800.0 85.02 8491.0 89.17 544.0 90.47 666.0 90.97 7973.0 92.81 53300.0 94.93 90680.0 95.87 1776.0 96.9 101700.0 98.55 2772.0 99.13 19640.0 100.69 792.0 101.31 2996.0 103.07 1675.0 105.83 30820.0 107.0 53500.0 107.85 501.0 108.95 518400.0 109.84 1944.0 110.81 33050.0 111.36 350.0 115.27 772.0 117.44 843.0 118.91 43960.0 120.09 751.0 121.38 4652.0 122.6 9363.0 124.98 32530.0 127.02 177700.0 130.47 1267.0 131.28 2050.0 132.78 10230.0 134.88 134700.0 137.02 2106000.0 138.99 545500.0 139.85 2911.0 141.03 6322.0 144.94 21400.0 148.21 2241.0 148.9 7113.0 149.45 3728.0 150.38 1185.0 150.97 30220.0 151.51 3243.0 153.0 3025000.0 155.0 263400.0 156.88 381.0 157.69 1240.0 158.37 2439.0 159.03 735.0 161.48 4448.0 162.99 211400.0 164.91 84800.0 165.46 5745.0 166.45 1066.0 167.09 26780.0 170.58 2175.0 171.74 4624.0 173.76 2935.0 175.15 4273.0 177.07 2342.0 177.64 1022.0 178.4 7851.0 179.03 167700.0 180.99 86380.0 183.14 8842.0 184.51 7898.0 185.16 1043.0 186.68 3048.0 187.26 1760.0 189.51 1177.0 194.91 18930.0 195.48 1512.0 196.95 29630.0 198.9 28750.0 199.56 2029.0 200.22 164.0 203.02 12450.0 206.63 2651.0 207.14 10570.0 209.07 2864.0 210.7 12030.0 214.62 5243.0 215.52 2324.0 218.1 7502.0 219.13 18360.0 222.87 1822.0 223.45 2355.0 226.78 1486.0 229.3 6084.0 231.07 25950.0 232.87 21070.0 233.44 1258.0 236.86 3922.0 242.74 739.0 247.03 29030.0 247.66 1513.0 249.08 393700.0 250.52 1807.0 251.17 10610.0 257.04 22530.0 265.07 7152.0 272.8 18910.0 273.39 1273.0 274.96 96710.0 275.49 968.0 289.16 1643.0 291.2 4957.0 293.02 1951000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LP PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=gamma- 9(10)-EpODE (LMFA02000043) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7-8,10-11,16-17H,2-6,9,12-15H2,1H3,(H,19,20)/b10-7-,11-8- INCHIAUX=XGWQFZNNYMWXIK-DEFDFUCDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LP SCANS=321 52.82 12630.0 53.47 1515.0 54.81 21990.0 55.35 1081.0 56.84 764200.0 58.82 4012000.0 60.79 169800.0 63.03 331.0 64.95 27040.0 66.89 224700.0 68.87 623500.0 70.87 694700.0 71.93 795.0 72.8 31540.0 73.35 249.0 77.07 10630.0 78.75 56010.0 79.69 99950.0 80.85 2426000.0 82.88 31200000.0 84.89 1091000.0 86.15 5465.0 86.92 12850.0 88.93 3431.0 90.83 51670.0 91.45 1369.0 92.87 342300.0 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259.57 445.0 260.31 1084.0 262.64 1816.0 264.92 38210.0 265.54 4375.0 272.45 3787.0 272.96 164900.0 275.0 19740000.0 276.57 634.0 290.99 140000.0 291.59 1320.0 293.0 25660000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LQ PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=gamma- 9,10-DiHODE (LMFA02000049) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7-8,10-11,16-17,19-20H,2-6,9,12-15H2,1H3,(H,21,22)/b10-7-,11-8- INCHIAUX=VEKYOUOSZHBYCS-DEFDFUCDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LQ SCANS=322 52.79 2366.0 54.85 12570.0 56.72 78490.0 57.83 1677000.0 58.9 922200.0 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6716000.0 165.04 518600.0 166.94 187500.0 167.6 2596.0 168.16 3113.0 169.0 99230.0 170.97 54020.0 171.63 7901.0 172.88 106900.0 173.47 7027.0 174.12 592.0 174.77 12010.0 175.9 1304.0 177.01 2370000.0 178.99 487200.0 181.01 3674000.0 183.5 4856.0 188.98 173100.0 191.01 5327000.0 192.21 3432.0 192.98 209500.0 194.58 7536.0 195.12 298900.0 197.07 56910.0 199.8 4955.0 200.76 7640.0 201.35 714.0 203.1 226800.0 205.0 45130.0 205.6 1309.0 207.02 364900.0 207.77 11600.0 209.03 1954000.0 210.3 105000.0 211.13 13630.0 211.87 4695.0 212.55 5211.0 213.13 11330.0 214.6 1052.0 215.14 5744.0 216.48 3665.0 217.05 415.0 218.67 5642.0 219.24 46100.0 221.08 104200.0 223.37 325.0 225.02 496400.0 227.02 112800.0 228.94 150600.0 231.1 8601000.0 233.22 3903.0 234.52 7094.0 235.1 26130.0 235.64 1701.0 237.09 141100.0 238.55 4497.0 239.19 52340.0 240.9 2068.0 245.03 44440.0 247.07 1479000.0 249.09 4152000.0 250.35 1451.0 251.59 5999.0 255.09 21180.0 255.59 614.0 257.03 471300.0 258.66 3968.0 262.51 13120.0 263.16 17280.0 265.0 729200.0 267.03 71240.0 269.48 163.0 271.73 952.0 272.98 166400.0 275.02 22940000.0 278.68 3665.0 280.94 23890.0 282.4 1438.0 289.1 4189.0 290.99 1318000.0 293.01 71370000.0 306.68 6620.0 307.27 12800.0 308.99 2551000.0 311.01 156000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LR PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),8(E),12(Z)-10-HOTrE (LMFA02000441) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,8-9,11-12,15,17,19H,2-5,7,10,13-14,16H2,1H3,(H,20,21)/b9-6-,11-8-,15-12+ INCHIAUX=KEYMETUQXWLIPS-XCHAJGETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LR SCANS=323 54.42 13060.0 55.01 18080.0 56.92 16720.0 58.83 465400.0 59.95 305.0 64.77 3126.0 66.43 2051.0 67.02 28500.0 68.38 7802.0 68.92 74900.0 70.88 138600.0 72.6 1263.0 73.35 1503.0 75.23 471.0 78.34 1577.0 78.89 1158.0 80.0 1424.0 80.75 81480.0 81.4 39770.0 82.29 5376.0 82.83 93520.0 84.71 12670.0 85.34 2460.0 90.91 41060.0 92.82 30800.0 94.94 19040.0 96.86 14500.0 98.47 3297.0 100.82 1348.0 101.84 1405.0 103.03 753.0 105.13 7576.0 106.85 28340.0 107.41 727.0 107.92 2282.0 108.98 225700.0 111.13 29570.0 114.73 765.0 118.49 2459.0 119.07 30610.0 119.76 3639.0 123.13 19980.0 126.91 35260.0 130.98 1400.0 132.97 14300.0 135.0 290700.0 136.99 1299000.0 137.97 1280.0 138.99 211200.0 140.75 1621.0 141.32 4919.0 142.88 10490.0 145.64 1819.0 146.3 4873.0 147.21 8255.0 148.96 34130.0 151.31 5313.0 152.96 8124000.0 154.2 8420.0 155.04 41280.0 162.94 567800.0 164.17 5265.0 164.93 23860.0 166.93 20410.0 167.76 2305.0 169.15 14170.0 173.15 11550.0 173.95 1752.0 174.6 302.0 175.24 7714.0 176.12 2093.0 177.0 627900.0 178.49 1605.0 180.95 1983000.0 182.12 160500.0 183.12 10130.0 184.48 1938.0 185.04 14160.0 187.18 3267.0 188.44 5228.0 188.99 21720.0 191.5 2043.0 194.91 25540.0 196.87 22090.0 197.54 2286.0 198.66 304.0 199.27 4418.0 200.11 1527.0 203.04 180900.0 203.62 918.0 207.12 19270.0 211.01 11400.0 213.14 6330.0 214.54 3249.0 215.31 1206.0 216.68 2836.0 217.78 2146.0 218.7 5635.0 219.5 6587.0 222.66 3160.0 223.17 21610.0 224.5 291.0 225.01 10820.0 228.45 302.0 231.12 1236000.0 236.91 10650.0 238.99 6030.0 247.44 4749.0 249.04 162900.0 251.14 2567.0 252.36 3201.0 254.94 7560.0 257.01 150800.0 264.94 219900.0 265.54 5918.0 275.01 2300000.0 281.17 2395.0 290.91 11110.0 292.99 6406000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LS PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13S-HOTrE(gamma) (LMFA02000173) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIAUX=HNBLUNXZQNJFRB-KYLWABQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LS SCANS=324 58.85 2808.0 62.77 2202.0 71.06 286.0 82.63 2505.0 92.57 975.0 93.11 620.0 101.15 3202.0 106.73 3669.0 107.38 231.0 111.22 838.0 112.94 26150.0 113.46 2001.0 116.87 3220.0 119.18 422.0 120.88 958.0 122.47 1967.0 135.65 1254.0 138.73 321.0 141.47 4187.0 147.05 2429.0 148.98 82750.0 149.51 754.0 151.76 4980.0 155.13 7994.0 157.04 2310.0 158.38 740.0 160.92 336.0 164.98 7567.0 166.53 2519.0 167.18 3885.0 169.15 3434.0 171.12 916.0 174.76 6833.0 175.28 2405.0 176.3 2531.0 176.86 29650.0 177.42 2179.0 178.69 2557.0 179.3 4849.0 189.16 8956.0 191.1 3115.0 192.99 635200.0 194.54 1188.0 200.44 1407.0 203.12 2617.0 208.44 1002.0 211.58 6199.0 213.32 1608.0 216.89 1761.0 220.2 3118.0 227.33 290.0 231.04 141400.0 234.85 2437.0 251.18 5408.0 256.69 7137.0 265.54 1817.0 274.98 704200.0 292.98 701900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LT PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),9(Z),12(Z)-15,16-DiHOTrE (LMFA02000453) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4-7,10,12,16-17,19-20H,2-3,8-9,11,13-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-10- INCHIAUX=ATIZVYNQAMXIAC-DJGBNIDOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LT SCANS=327 54.67 22540.0 55.23 2156.0 56.77 421600.0 57.77 5059.0 58.87 551300.0 65.18 2352.0 66.96 13070.0 68.86 51270.0 70.84 346200.0 72.82 38290.0 76.89 401.0 78.58 2006.0 79.56 4727.0 80.22 5554.0 80.96 34060.0 82.86 190200.0 84.87 758500.0 86.86 4829000.0 90.69 4127.0 91.31 286.0 92.4 3186.0 93.0 25750.0 94.94 62860.0 96.83 175500.0 98.82 60550.0 99.44 5544.0 100.89 549800.0 102.56 1187.0 104.64 201.0 105.17 11790.0 105.87 934.0 106.84 60900.0 107.72 1007.0 108.94 94040.0 110.19 1654.0 110.99 25720.0 112.5 6982.0 113.09 43310.0 113.64 4154.0 114.85 44200.0 115.39 503.0 116.96 30120.0 119.19 27810.0 120.21 9857.0 121.11 72640.0 122.98 227700.0 124.25 5221.0 124.87 30210.0 126.14 632.0 126.94 13720.0 129.13 3090.0 131.19 10130.0 132.96 35670.0 135.04 271100.0 136.28 899.0 137.05 46210.0 137.97 2994.0 138.64 13600.0 139.25 37400.0 140.88 15750.0 142.63 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255.03 57580.0 260.65 8589.0 261.26 7772.0 262.48 3216.0 263.03 113400.0 266.6 2483.0 269.45 2418.0 271.01 17920.0 272.97 1364000.0 277.0 4239.0 278.75 5936.0 279.39 762.0 281.35 2402.0 287.06 3234.0 288.95 61780.0 291.0 2792000.0 305.03 8755.0 306.42 9457.0 306.98 301600.0 309.01 11420000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LU PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),9(Z),12(Z)-18-HOTrE (LMFA02000422) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCC/C=C\C/C=C\C/C=C\CCCCCO INCHI=InChI=1S/C18H30O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5-8,19H,3-4,9-17H2,(H,20,21)/b2-1-,7-5-,8-6- INCHIAUX=YIJMVXGFGSOQQT-UAOXYDSYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LU SCANS=328 54.76 8496.0 56.78 13900.0 58.25 4255.0 58.82 226400.0 59.88 1373.0 67.02 21860.0 68.67 734.0 69.3 2847.0 70.3 4299.0 70.97 105100.0 76.57 539.0 78.89 1105.0 79.81 7599.0 80.75 30070.0 81.27 6353.0 82.4 3676.0 82.94 118000.0 84.92 13310.0 86.78 4586.0 90.47 1722.0 91.03 17260.0 92.76 3743.0 93.3 1901.0 94.85 34160.0 95.43 1043.0 96.99 75020.0 99.0 31660.0 100.54 5827.0 101.2 5309.0 105.65 2492.0 106.49 16470.0 107.38 1943.0 108.46 2512.0 108.97 55370.0 110.88 59170.0 112.5 6382.0 113.15 38580.0 114.48 2729.0 115.13 2539.0 120.79 10100.0 122.37 2232.0 122.93 62240.0 123.6 6336.0 125.26 12150.0 126.94 36540.0 129.03 2516.0 132.77 6729.0 133.41 1067.0 134.52 6398.0 135.2 13930.0 137.09 66360.0 138.22 1242.0 139.04 47790.0 139.93 8593.0 141.01 43730.0 142.76 6012.0 146.08 287.0 146.78 10830.0 147.62 11520.0 148.97 72820.0 150.86 29730.0 151.7 6524.0 152.94 46280.0 153.57 7567.0 154.47 1435.0 155.05 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290.99 355200.0 293.0 12680000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LV PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),9(Z),13(E)-12-HOTrE (LMFA02000423) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCC/C=C/C(O)C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h5-6,9,11-12,14,17,19H,2-4,7-8,10,13,15-16H2,1H3,(H,20,21)/b6-5-,12-9-,14-11+ INCHIAUX=INTTUWRYCFSRCL-JLEHKITMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LV SCANS=329 54.72 2651.0 56.84 56270.0 58.82 567500.0 64.69 1564.0 67.04 17330.0 68.92 8397.0 70.38 5007.0 70.94 91000.0 73.35 593.0 75.01 448.0 76.46 1761.0 78.92 1215.0 79.69 4163.0 80.75 7702.0 81.56 1137.0 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INCHI=InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3-5,8,10-11,16-17,19-20H,2,6-7,9,12-15H2,1H3,(H,21,22)/b5-4-,10-3-,11-8- INCHIAUX=ZXDQHWZYUWRXSZ-OMKQWHBQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LW SCANS=330 54.51 3387.0 56.62 13920.0 57.8 999800.0 58.84 371700.0 65.07 1192.0 66.49 1450.0 67.04 23030.0 68.73 40840.0 70.78 92680.0 72.89 1023000.0 74.77 230.0 76.55 1372.0 78.8 6514.0 79.51 2303.0 80.1 107300.0 81.0 75260.0 82.93 259500.0 83.95 18090.0 84.71 80690.0 85.33 12920.0 86.71 3483.0 90.46 2344.0 90.97 36970.0 92.47 8205.0 93.06 19650.0 94.86 183000.0 96.92 195100.0 98.01 20430.0 98.93 223300.0 100.96 6905.0 104.28 7291.0 105.35 17850.0 106.5 5833.0 107.03 90880.0 107.76 870.0 108.87 1183000.0 110.39 22920.0 110.99 186500.0 111.62 6752.0 112.94 69920.0 115.04 637.0 117.0 11210.0 119.08 10850.0 119.75 1199.0 120.44 6018.0 121.1 128000.0 122.02 1540.0 122.92 98860.0 124.98 211000.0 126.96 4151000.0 128.45 5043.0 129.57 1498.0 130.69 7243.0 132.87 21960.0 133.49 1893.0 134.31 2190.0 134.9 72680.0 136.95 93320.0 138.94 106600.0 139.47 2956.0 140.33 19030.0 141.22 20430.0 142.99 11860.0 144.9 43440.0 146.95 30070.0 147.6 527.0 149.01 218000.0 149.53 9203.0 150.71 18100.0 152.26 4341.0 153.04 7347.0 156.85 10290.0 158.96 214400.0 161.03 26680.0 162.95 1040000.0 164.52 7212.0 165.03 242000.0 167.05 225900.0 168.11 14970.0 169.57 3922.0 171.92 702.0 172.89 9622.0 174.96 318200.0 176.97 974400.0 179.06 78070.0 180.95 31690000.0 182.99 232700.0 185.33 2183.0 187.75 3185.0 188.85 6112.0 190.96 60370.0 192.96 2026000.0 194.32 187300.0 195.03 359100.0 202.94 314200.0 206.12 1162.0 207.19 12550.0 208.87 117400.0 211.0 1952000.0 212.56 3852.0 213.25 5468.0 216.92 6835.0 217.57 2895.0 219.12 20660.0 221.0 959900.0 221.53 53560.0 222.06 760000.0 223.07 1205.0 224.38 6302.0 229.06 931600.0 230.77 8386.0 235.05 19000.0 238.97 686200.0 240.27 30310.0 242.53 2279.0 243.03 6609.0 246.03 4099.0 246.57 7444.0 247.08 296500.0 249.5 716.0 250.62 2237.0 251.69 18480.0 253.16 4980.0 254.51 2571.0 255.17 14110.0 262.99 153000.0 273.02 1036000.0 274.5 7525.0 277.01 32470.0 278.81 454.0 281.11 8203.0 281.77 248.0 291.0 3249000.0 306.98 29090.0 307.69 5418.0 308.98 11520000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LX PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z)-10-HOME (LMFA02000427) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC(O)CC/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9,17,19H,2-5,7-8,10-16H2,1H3,(H,20,21)/b9-6- INCHIAUX=KRJHKEOEIFHHQJ-TWGQIWQCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LX SCANS=331 56.81 11050.0 58.83 89120.0 68.89 5978.0 70.31 2010.0 70.86 18570.0 79.21 1854.0 79.95 955.0 80.57 6741.0 81.11 11170.0 82.85 278400.0 84.79 3841.0 90.51 1105.0 96.88 13870.0 100.87 1907.0 106.43 2012.0 108.9 39160.0 110.69 16750.0 111.38 5099.0 118.51 2898.0 119.1 28080.0 121.23 3324.0 122.94 7325.0 126.85 619.0 129.24 2068.0 130.9 724.0 134.54 8357.0 135.15 21410.0 136.49 14720.0 137.0 450900.0 139.0 497000.0 141.03 1396000.0 147.06 10920.0 152.18 2151.0 153.62 155.0 154.99 8101000.0 156.99 11290.0 159.2 2687.0 160.82 1960.0 166.48 4276.0 167.05 23720.0 172.34 4193.0 174.66 507.0 176.66 4358.0 177.7 991.0 178.47 4466.0 180.96 23090.0 185.14 5534.0 187.22 64.0 193.54 1219.0 194.72 392.0 197.14 8427.0 198.72 2971.0 201.1 1927.0 202.14 2870.0 215.58 869.0 217.07 3627.0 223.17 8667.0 224.62 758.0 237.4 1055.0 242.89 2196.0 247.29 672.0 251.1 936800.0 254.34 1574.0 258.73 875.0 259.27 4640.0 261.06 116200.0 265.52 1345.0 279.05 2085000.0 290.51 1729.0 295.01 614800.0 297.02 49810000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LY PEPMASS=291.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-oxo-OTrE (LMFA02000028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=BNMYUQILBYIYOG-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LY SCANS=332 111.0121 1344400.0 167.0532 1874400.0 177.026 1327800.0 179.0203 2410000.0 195.0771 7058900.0 247.1452 2690000.0 273.1484 964440.0 291.1557 11132000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000LZ PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=gamma- 12(13)-EpODE (LMFA02000044) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,8,11,16-17H,2-3,6-7,9-10,12-15H2,1H3,(H,19,20)/b5-4-,11-8- INCHIAUX=TVHXKPMFCYEQTM-YMVJEYMASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000LZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000LZ SCANS=333 51.21 4978.0 52.62 1120.0 54.1 1641.0 54.85 57510.0 56.85 1261000.0 58.82 6803000.0 60.16 575.0 61.18 2423.0 62.12 815.0 64.76 32190.0 66.87 223400.0 68.35 1777.0 68.92 117600.0 70.86 910300.0 72.34 7082.0 72.89 55400.0 76.97 1980.0 78.79 33360.0 79.61 44250.0 80.83 560400.0 82.9 2483000.0 84.9 317600.0 85.62 1767.0 86.24 12590.0 86.91 100200.0 88.88 665.0 90.36 1813.0 90.89 113500.0 92.89 423400.0 94.94 1435000.0 96.9 1210000.0 98.93 3979000.0 100.96 90180.0 103.51 4340.0 104.1 58110.0 105.08 125700.0 105.84 31280.0 106.92 528800.0 108.93 1105000.0 110.93 631500.0 112.97 17330000.0 114.34 6888.0 114.98 77870.0 116.43 449.0 116.95 16090.0 118.94 286000.0 120.98 1411000.0 122.99 574000.0 125.01 448400.0 127.0 1127000.0 127.9 1373.0 128.99 2106000.0 130.4 4930.0 130.95 52920.0 132.08 15050.0 133.0 218300.0 134.0 5712.0 135.04 868000.0 137.02 242000.0 139.0 1499000.0 139.98 4095.0 140.97 518000.0 142.09 585.0 142.98 132900.0 145.0 352100.0 145.98 34170.0 146.93 381500.0 147.84 3655.0 149.02 7871000.0 150.27 3455.0 151.03 223300.0 152.08 5388.0 153.0 388500.0 154.05 13940.0 154.95 354200.0 156.3 6232.0 156.99 148400.0 158.96 506600.0 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250.64 1556.0 254.91 153800.0 255.48 4107.0 257.02 1874000.0 258.15 1053.0 258.97 44060.0 263.13 8106.0 265.03 591300.0 273.01 321900.0 275.0 23380000.0 289.27 2643.0 290.95 166100.0 291.62 3462.0 293.0 22890000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000M0 PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=gamma- 12,13-DiHODE (LMFA02000050) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h4-5,8,11,16-17,19-20H,2-3,6-7,9-10,12-15H2,1H3,(H,21,22)/b5-4-,11-8- INCHIAUX=RWCLXNAJJGASIW-YMVJEYMASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M0 SCANS=334 51.19 272.0 52.82 863.0 53.99 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3606.0 259.31 1729.0 262.5 893.0 263.01 107200.0 265.06 3158000.0 267.12 168700.0 268.98 521.0 271.73 2819.0 272.93 92020.0 273.47 10050.0 275.01 35780000.0 280.79 18690.0 281.41 9351.0 282.74 9231.0 283.47 3454.0 288.94 4783.0 291.03 224800.0 293.01 54230000.0 297.5 1386.0 306.58 662.0 307.23 5290.0 309.01 1023000.0 311.01 167800000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000M1 PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),9(Z)-13-HODE (LMFA02000424) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)CC/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,17,19H,2-3,5,8,10-16H2,1H3,(H,20,21)/b6-4-,9-7- INCHIAUX=QDOVPCHTYPXDIZ-PJPBHMPJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M1 SCANS=335 52.96 1246.0 54.75 211.0 56.37 2321.0 56.93 20660.0 58.85 666300.0 62.89 1531.0 66.73 4934.0 67.28 3245.0 68.94 6586.0 70.8 274100.0 79.88 15190.0 80.78 139600.0 81.36 1480.0 82.87 409300.0 84.85 47770.0 85.43 2796.0 87.11 14730.0 92.52 3990.0 93.2 8907.0 94.88 70070.0 96.86 485200.0 98.9 1319000.0 101.09 35.0 106.22 16930.0 107.14 9662.0 108.91 108300.0 111.61 5572.0 113.0 1056000.0 120.09 524.0 120.88 21980.0 121.88 439.0 123.0 166000.0 124.23 1608.0 124.92 37300.0 125.44 2212.0 126.39 654.0 126.94 24750.0 127.53 563.0 128.74 5730.0 130.71 2283.0 131.48 203.0 132.36 2683.0 133.28 1122.0 134.71 19940.0 135.33 11940.0 136.92 4217.0 138.88 7489.0 139.92 6093.0 141.1 28650.0 142.4 1858.0 143.02 10700.0 147.38 21550.0 148.87 40960.0 149.43 1479.0 150.98 103000.0 151.49 2377.0 152.87 4226.0 153.5 585.0 155.06 821.0 155.59 2188.0 159.01 62780.0 161.65 2281.0 167.97 3733.0 169.02 24830.0 170.44 161.0 172.59 423.0 173.21 1776.0 174.95 56440.0 175.48 2441.0 176.94 1454000.0 179.01 353800.0 180.5 2702.0 181.03 46930.0 182.83 926.0 183.65 1351.0 184.34 996.0 184.93 1532.0 190.88 1217.0 191.93 3451.0 192.84 12250.0 195.0 30160000.0 197.23 9806.0 199.19 4375.0 200.64 1383.0 203.19 7435.0 204.91 39240.0 205.44 1423.0 209.87 1125.0 210.5 3930.0 215.29 1695.0 216.75 662.0 219.04 3382.0 221.14 16670.0 221.85 1600.0 223.12 40100.0 226.72 569.0 229.21 191.0 233.15 344000.0 234.52 4610.0 236.02 516.0 236.83 2073.0 238.77 2372.0 241.55 3191.0 243.86 486.0 249.07 348700.0 251.04 276200.0 256.9 16340.0 257.45 1502.0 259.0 151000.0 260.52 2397.0 274.96 147200.0 277.02 14720000.0 282.06 631.0 292.98 388200.0 295.01 35370000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000M2 PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z),9(Z)-13-oxo-ODE (LMFA02000425) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9H,2-3,5,8,10-16H2,1H3,(H,20,21)/b6-4-,9-7- INCHIAUX=JQBZTXVMMUQPJP-PJPBHMPJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M2 SCANS=336 54.18 2446.0 56.84 2540000.0 58.8 685600.0 60.82 792.0 64.69 317.0 65.34 857.0 66.1 1060.0 67.07 5026.0 68.51 7093.0 69.04 42700.0 70.34 8441.0 70.92 107700.0 79.03 2808.0 79.79 27930.0 80.83 114600.0 82.92 168600.0 84.92 579900.0 86.78 1857.0 90.85 11560.0 92.88 35360.0 94.66 80770.0 95.22 20450.0 96.93 720800.0 99.27 3092.0 101.98 531.0 104.77 8522.0 105.66 28540.0 106.9 85540.0 107.41 3205.0 108.93 318100.0 110.91 100100.0 111.51 700.0 112.98 14190000.0 114.94 18480.0 118.42 1458.0 120.45 9676.0 121.12 17260.0 122.85 94750.0 123.42 11400.0 124.84 114300.0 125.41 4484.0 126.98 56550.0 130.11 2518.0 130.73 16480.0 131.43 3031.0 132.64 4265.0 133.75 3661.0 134.51 21090.0 135.08 206000.0 136.92 29920.0 137.68 5650.0 138.97 825800.0 140.99 119900.0 143.13 11580.0 145.53 3042.0 146.91 56950.0 148.96 541400.0 151.05 7842.0 152.98 80650.0 154.83 29690.0 155.4 6752.0 158.27 1071.0 158.92 72340.0 160.34 6098.0 160.96 79380.0 161.92 7203.0 163.0 64220.0 164.96 71770.0 166.96 686900.0 172.61 622.0 174.54 1603.0 175.14 21480.0 177.0 315600.0 177.89 5830.0 178.51 2564.0 179.04 331200.0 180.86 19610.0 183.14 2600.0 184.48 490.0 189.85 4434.0 190.75 6483.0 194.99 574800.0 197.2 6934.0 198.84 1649.0 199.39 227.0 201.31 4786.0 202.59 3622.0 203.22 3688.0 205.47 2819.0 206.8 8965.0 208.6 2783.0 210.61 1227.0 212.64 4761.0 217.87 10250.0 218.86 2293.0 219.36 2836.0 221.72 3459.0 230.6 1011.0 231.26 5063.0 233.26 9573.0 242.78 1403.0 249.03 193200.0 251.28 1426.0 252.88 2177.0 257.14 7033.0 265.31 6589.0 270.86 2228.0 274.98 32880.0 293.01 1043000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000M3 PEPMASS=313.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(Z)-10,13-DiHOME (LMFA02000426) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)CCC(O)CC/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h4,6,16-17,19-20H,2-3,5,7-15H2,1H3,(H,21,22)/b6-4- INCHIAUX=YVSPHCQQMKRCNG-XQRVVYSFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M3 SCANS=337 54.29 801.0 55.09 3200.0 56.8 272400.0 58.36 2768.0 58.87 142000.0 66.74 5290.0 68.8 2954.0 70.33 2673.0 70.87 223400.0 72.47 1062.0 79.33 757.0 79.96 13360.0 81.0 33490.0 81.68 3470.0 82.86 262500.0 83.94 15500.0 84.82 83490.0 85.36 3588.0 86.87 884.0 92.91 646.0 94.32 2295.0 94.97 37950.0 96.95 125900.0 98.92 3679000.0 100.9 64550.0 106.64 1452.0 107.27 1556.0 108.95 95060.0 109.77 1892.0 110.47 3678.0 111.07 47170.0 111.77 3018.0 112.94 144800.0 114.87 32700.0 118.66 4220.0 119.32 9246.0 120.94 2879.0 122.48 216.0 123.01 21810.0 125.25 5791.0 127.02 2949000.0 128.47 779.0 129.09 138900.0 132.93 1055.0 134.49 3017.0 135.1 35780.0 137.01 605500.0 139.01 2761000.0 140.97 6380.0 148.46 1351.0 149.0 36220.0 150.41 170.0 151.06 33140.0 153.03 62370.0 153.65 8906.0 155.01 21140000.0 156.99 7523000.0 159.41 207.0 161.39 3076.0 163.44 202.0 164.02 3286.0 164.76 46350.0 167.0 227600.0 168.48 5760.0 171.01 406500.0 172.81 472.0 174.65 6211.0 175.44 2733.0 176.96 362000.0 178.96 58370.0 179.51 3682.0 181.24 9006.0 182.96 657100.0 192.98 2616.0 193.88 3185.0 195.0 4495000.0 196.6 213.0 197.15 81700.0 204.34 580.0 205.05 18110.0 205.67 2282.0 206.72 5634.0 207.29 4813.0 210.51 1050.0 213.05 57050.0 218.81 982.0 220.99 2199.0 221.82 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INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h6,9H,2-5,7-8,10-16H2,1H3,(H,20,21)/b9-6- INCHIAUX=ACGDXTBBRQFFHQ-TWGQIWQCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M4 SCANS=338 54.06 875.0 54.97 157.0 56.87 1116000.0 58.89 133600.0 63.15 3311.0 64.69 793.0 66.91 11010.0 68.81 48690.0 70.82 101200.0 79.27 717.0 79.81 10120.0 80.79 36380.0 81.32 1274.0 82.35 2748.0 82.91 118700.0 84.87 16880.0 86.78 6547.0 92.83 14420.0 94.26 4703.0 94.96 42530.0 98.87 6594.0 101.18 4963.0 102.58 299.0 106.24 1230.0 106.88 14810.0 108.95 412800.0 110.75 10950.0 111.3 963.0 111.99 253.0 112.97 10530.0 113.53 1780.0 116.9 1911.0 119.02 6865.0 120.24 692.0 120.98 9896.0 124.56 592.0 125.09 5662.0 127.02 368700.0 133.0 2190.0 133.79 1219.0 134.61 11340.0 135.26 3798.0 135.88 1796.0 136.99 586500.0 139.03 954700.0 140.9 3526.0 141.49 4215.0 146.78 3128.0 150.99 10340.0 153.04 137100.0 155.02 5934000.0 157.6 255.0 159.22 1985.0 161.01 7036.0 162.44 2967.0 163.06 4947.0 163.83 8608.0 164.95 49870.0 165.77 2380.0 167.01 176500.0 168.59 5671.0 169.19 7226.0 170.53 10110.0 172.68 1419.0 173.28 928.0 175.21 248.0 176.78 6687.0 179.4 1278.0 179.95 295.0 181.04 181600.0 184.78 2178.0 188.48 743.0 191.52 2728.0 192.72 2859.0 193.6 11810.0 195.02 5041.0 196.97 10110.0 197.49 1161.0 200.64 1930.0 205.14 6283.0 205.84 1028.0 214.63 1855.0 220.98 8721.0 221.48 1630.0 223.13 56260.0 223.64 1686.0 224.52 4387.0 228.74 1209.0 230.79 3194.0 233.31 1817.0 235.57 5545.0 237.85 1770.0 240.97 2239.0 246.2 737.0 247.82 1241.0 248.67 4916.0 249.28 28860.0 251.13 451800.0 252.06 3215.0 253.27 963.0 254.64 8964.0 257.26 1909.0 259.13 10030.0 274.4 203.0 277.01 117300.0 292.93 485.0 295.02 2678000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000M5 PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-F1t-PhytoP-GLA (LMFA02030079) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=ZUCQQDWMKLKHRF-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M5 SCANS=339 52.42 2653.0 56.7 5538.0 58.39 1528.0 58.9 19100.0 61.23 4292.0 66.86 2769.0 69.05 13140.0 70.93 72870.0 79.05 360.0 80.96 31990.0 82.88 535800.0 84.84 58830.0 92.74 6372.0 93.34 10540.0 94.9 37380.0 96.93 10370.0 99.01 138700.0 101.1 19680.0 104.97 9901.0 106.79 26020.0 107.9 5011.0 108.98 12010.0 109.92 777.0 110.92 308800.0 111.98 6798.0 113.01 297400.0 114.78 6748.0 115.4 385.0 122.22 6756.0 123.01 32550.0 124.64 42960.0 125.19 2397.0 126.47 2953.0 127.05 37630.0 128.97 6338000.0 133.05 5382.0 135.07 89560.0 136.6 5651.0 137.27 3892.0 139.01 126300.0 140.42 5736.0 142.95 254900.0 144.74 972.0 147.2 11210.0 149.67 13860.0 150.74 20170.0 151.58 2002.0 153.0 530700.0 155.1 112900.0 157.34 1043.0 158.53 2332.0 161.01 695800.0 162.9 80940.0 163.55 4934.0 164.92 98890.0 166.84 50150.0 167.46 4643.0 168.72 45720.0 169.31 4757.0 171.14 6763.0 174.66 7517.0 175.21 34520.0 176.19 7006.0 176.9 25090.0 178.99 1698000.0 181.02 165300.0 182.6 8272.0 184.74 1790.0 186.3 10220.0 187.18 6975.0 188.94 50670.0 189.93 12050.0 191.07 180200.0 192.52 42520.0 193.3 65480.0 195.04 12020.0 196.51 931.0 198.67 5573.0 199.3 1777.0 200.98 6641.0 203.02 19100.0 204.74 3646.0 206.51 16500.0 207.11 90520.0 208.36 2508.0 208.9 21460.0 209.51 4624.0 211.24 10990.0 212.68 9220.0 213.22 296.0 214.58 2852.0 217.25 10820.0 219.05 31450.0 221.08 284900.0 223.11 21580.0 224.57 3803.0 225.14 11470.0 227.18 5327.0 229.14 813300.0 234.57 13080.0 235.37 33270.0 237.05 664800.0 239.01 20340.0 242.33 9994.0 243.11 52720.0 244.03 4572.0 244.92 31220.0 247.05 1810000.0 249.11 8895.0 253.35 10250.0 255.02 112800.0 257.37 9082.0 260.57 2242.0 261.27 3398.0 263.06 338300.0 264.98 3778000.0 266.82 27040.0 273.01 1536000.0 278.59 592.0 279.46 1894.0 280.77 5300.0 282.99 5383000.0 286.37 3865.0 288.73 29730.0 289.35 18470.0 290.96 3961000.0 306.44 4984.0 307.01 16980.0 308.97 7198000.0 325.16 3936.0 327.0 19190000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000M6 PEPMASS=325.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-F2t-PhytoP-SDA (LMFA02030078) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCCC(=O)O)[C@@H](O)C[C@H]1O 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SMILES=CCCCCCCC[C@H](O)/C=C/[C@@H](O)CCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-6-8-11-16(19)14-15-17(20)12-9-7-10-13-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/b15-14+/t16-,17-/m0/s1 INCHIAUX=IPRLELFMTNDNMN-WLFRDLTRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M7 SCANS=341 52.65 2954.0 54.8 40870.0 55.74 1214.0 56.82 201100.0 58.84 140300.0 60.32 456.0 60.82 51710.0 64.94 1647.0 66.87 2704.0 68.81 97770.0 70.89 1144000.0 72.61 15750.0 73.28 5301.0 79.86 83100.0 80.98 35090.0 82.54 7827.0 83.08 467200.0 83.95 215100.0 84.99 37790.0 86.3 2373.0 86.97 6291.0 92.78 5366.0 94.88 2176000.0 96.9 32010000.0 98.93 6794000.0 100.67 2075.0 103.16 4501.0 104.52 2240.0 105.15 1665.0 105.86 2429.0 106.85 16390.0 107.78 1833.0 108.88 109900.0 109.49 8669.0 110.16 2634.0 110.94 40330.0 112.96 872800.0 114.98 458400.0 118.8 4503.0 120.45 1131.0 121.14 3807.0 122.47 4758.0 123.06 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INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ INCHIAUX=XUDNDTZOWNNWHA-UEAALKJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M8 SCANS=342 51.89 968.0 55.17 3330.0 56.78 13550.0 58.24 6760.0 58.86 69640.0 62.49 403.0 64.76 1179.0 67.0 1451.0 68.81 38160.0 69.34 256.0 70.98 18160.0 72.78 758.0 78.83 480.0 79.49 1469.0 80.52 671.0 81.03 1897.0 81.91 4166.0 82.84 62860.0 84.68 28230.0 85.36 2612.0 90.67 2613.0 92.55 830.0 93.32 4995.0 94.56 6450.0 95.17 14140.0 96.86 9988.0 98.67 2877.0 100.89 4239.0 101.4 348.0 103.13 829.0 105.87 321.0 108.89 76470.0 109.42 3418.0 110.96 31360.0 113.0 2685.0 113.64 387.0 117.41 980.0 118.4 1247.0 118.95 415.0 120.93 18340.0 121.45 382.0 122.84 33840.0 123.43 8628.0 126.5 4281.0 127.09 39890.0 129.03 1257.0 134.16 852.0 135.95 1952.0 136.97 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IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(S)-hydroxy-8E-octadecenoic acid (LMFA01031133) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC[C@H](O)/C=C/CCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1 INCHIAUX=RXBFKZNLXJKTLQ-VMEIHUARSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000M9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000M9 SCANS=344 58.2 6387.0 58.85 143600.0 60.37 1645.0 61.0 500.0 68.39 1003.0 70.58 14370.0 71.17 8959.0 74.78 1069.0 79.73 381.0 80.56 4892.0 81.16 2016.0 82.35 3710.0 82.91 120100.0 85.89 1006.0 86.82 804.0 92.36 624.0 94.72 11350.0 95.42 901.0 96.62 21510.0 97.32 2656.0 98.71 1085.0 99.26 2348.0 105.87 165.0 109.0 2175.0 110.01 1193.0 110.86 18220.0 113.28 6867.0 114.36 2793.0 118.62 1280.0 120.69 6403.0 122.76 10560.0 125.16 6418.0 126.37 710.0 127.04 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293.02 18370000.0 308.77 11000.0 309.37 666.0 311.01 6686000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MB PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-F1t-dihomo-PhytoP-DGLA (LMFA03110356) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=XHGYWJIULSRISD-NWFNLRAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MB SCANS=346 56.32 2314.0 58.71 4408.0 66.47 5348.0 70.63 48680.0 82.39 933.0 83.16 8104.0 96.43 2660.0 96.99 9910.0 98.85 7589.0 106.61 735.0 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275.07 721500.0 275.76 11250.0 281.07 27640.0 283.13 164400.0 289.06 10510.0 291.06 191100.0 293.03 3930000.0 294.5 4144.0 300.99 9336000.0 305.3 7649.0 308.56 6727.0 309.22 32410.0 310.98 8551000.0 314.42 2065.0 315.0 5418.0 316.65 9075.0 317.34 6391.0 319.05 3356000.0 337.03 7035000.0 353.08 534.0 355.04 39460000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MC PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-epoxystearic acid (LMFA02000326) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) INCHIAUX=IMYZYCNQZDBZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MC SCANS=347 55.0 5159.0 56.41 706.0 57.07 10230.0 58.75 48020.0 59.28 4318.0 60.63 743.0 61.59 861.0 67.28 123.0 68.35 1028.0 69.08 2675.0 70.53 1260.0 71.13 1453.0 72.89 597.0 77.11 2381.0 79.98 386.0 81.02 234.0 81.67 1273.0 82.8 38480.0 83.38 513.0 86.82 273.0 91.36 932.0 92.65 4618.0 96.86 32330.0 99.26 1602.0 100.56 2146.0 103.18 210.0 105.83 3411.0 107.02 519.0 108.91 12130.0 116.36 861.0 119.0 6124.0 120.57 2323.0 121.11 1318.0 125.0 126800.0 126.99 331600.0 130.69 3657.0 136.92 33210.0 137.45 968.0 139.01 98170.0 141.0 304600.0 143.09 17880.0 153.02 139000.0 154.97 2677000.0 161.67 209.0 164.04 1115.0 166.86 11380.0 167.43 2999.0 169.01 16810.0 169.55 1947.0 170.94 5130000.0 174.75 7735.0 178.82 3921.0 179.37 3974.0 180.86 4627.0 186.63 4223.0 187.22 360.0 191.44 2957.0 192.36 4290.0 200.73 917.0 201.25 220.0 204.66 1559.0 206.58 2943.0 207.34 2695.0 210.86 2657.0 219.12 1346.0 223.11 1782.0 223.82 2147.0 225.22 13050.0 229.03 5542.0 230.77 9416.0 232.97 9646.0 233.61 3063.0 239.06 8827.0 241.02 3013.0 243.05 30440.0 248.94 2723.0 251.06 200800.0 253.08 178200.0 254.5 3343.0 259.07 14450.0 261.05 305600.0 266.44 1990.0 267.16 10220.0 268.51 2079.0 269.4 6009.0 275.56 300.0 279.02 8137000.0 282.21 576.0 295.0 711800.0 297.01 34690000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MD PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-EpODE (LMFA02000015) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C1/O[C@H]1CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 INCHIAUX=LVVCDOSOKGYQFY-KKJXIILJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MD SCANS=348 56.54 1104.0 57.1 9823.0 58.82 114300.0 66.5 4526.0 67.01 18500.0 68.38 1686.0 68.9 4400.0 70.81 3530.0 72.58 1591.0 73.35 911.0 74.54 3686.0 77.04 331.0 78.76 3975.0 80.12 12790.0 81.12 4236.0 82.41 3200.0 82.99 29680.0 85.0 7023.0 87.14 4659.0 91.16 1918.0 92.92 18990.0 94.86 31100.0 96.8 17590.0 100.46 4405.0 104.78 10080.0 106.22 3365.0 106.95 29730.0 108.46 2497.0 109.04 72090.0 110.49 3321.0 111.32 2015.0 112.95 13650.0 118.42 1452.0 119.14 6440.0 120.99 3499000.0 123.1 27620.0 124.83 221000.0 126.91 31240.0 129.0 3950.0 132.94 3326.0 134.75 1826.0 135.46 682.0 136.95 22410.0 138.92 46630.0 140.95 64890.0 143.29 3393.0 146.91 13400.0 148.21 372.0 148.88 127400.0 149.55 2718.0 150.14 11250.0 151.01 30730.0 153.17 41860.0 154.4 13500.0 154.95 177300.0 161.02 2689.0 162.89 39440.0 163.41 890.0 165.03 17880.0 166.37 539.0 168.12 4430.0 168.91 22850.0 170.94 11630000.0 173.48 7862.0 176.97 629000.0 178.95 8724.0 181.07 24100.0 182.93 539500.0 184.95 889600.0 187.23 3645.0 188.98 20730.0 189.54 3323.0 190.41 4080.0 191.01 26340.0 194.66 11430.0 195.28 16780.0 196.96 292600.0 199.03 11870.0 201.3 9685.0 202.65 20350.0 203.24 18930.0 204.89 12610.0 206.73 161.0 210.98 2571.0 212.59 14090.0 213.15 7903.0 217.66 1647.0 218.53 1447.0 219.1 31120.0 222.81 9629.0 223.45 1117.0 228.9 1009.0 231.06 1508000.0 234.71 20300.0 235.32 40730.0 238.07 6716.0 238.69 16280.0 239.29 14480.0 242.78 1583.0 247.07 10080.0 249.43 7520.0 250.59 6354.0 254.36 1479.0 255.18 13760.0 256.53 8997.0 257.05 172200.0 258.91 6545.0 265.02 45190.0 273.14 59130.0 275.0 12640000.0 276.85 7806.0 283.66 1265.0 291.05 58360.0 292.99 7543000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ME PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(10)-EpOME (LMFA02000037) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- INCHIAUX=FBUKMFOXMZRGRB-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ME USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ME SCANS=349 53.18 1533.0 54.6 3024.0 56.4 11300.0 57.03 58050.0 58.09 1748.0 58.85 267300.0 60.54 1516.0 61.5 1304.0 67.1 3311.0 69.12 8290.0 70.71 33720.0 71.3 2070.0 72.52 1538.0 76.85 834.0 79.65 8653.0 80.44 5112.0 80.96 20330.0 82.84 140200.0 84.76 4027.0 85.41 3727.0 86.86 6698.0 87.37 245.0 91.4 994.0 92.84 8349.0 94.95 29410.0 96.75 80370.0 97.41 3400.0 98.64 302.0 99.27 4734.0 100.9 10530.0 105.92 5511.0 107.16 1989.0 108.55 678.0 109.19 6292.0 111.02 20300.0 112.88 17430.0 113.96 1892.0 115.0 6293.0 117.16 578.0 119.2 5868.0 123.03 749700.0 125.0 596500.0 126.19 13790.0 127.08 177700.0 128.63 637.0 129.33 4268.0 130.49 1560.0 133.32 258.0 133.94 1881.0 134.82 15750.0 135.61 6297.0 136.91 19790.0 139.03 114000.0 139.91 516.0 141.03 496100.0 142.15 1879.0 143.0 863.0 143.5 330.0 144.71 546.0 146.32 472.0 147.6 8046.0 148.63 2877.0 149.16 1983.0 149.75 3852.0 150.94 364100.0 152.04 941.0 152.96 127400.0 153.91 2203.0 154.94 335700.0 156.71 3912.0 159.0 14450.0 160.09 9647.0 163.03 22360.0 164.94 31490.0 166.83 15540.0 167.83 10430.0 168.81 22910.0 170.94 25810000.0 172.15 2387.0 172.77 3224.0 175.41 6604.0 176.43 3445.0 177.09 20290.0 178.95 92230.0 179.54 16640.0 180.89 10820.0 181.87 2107.0 182.98 1471000.0 184.97 283500.0 187.21 12470.0 189.06 11150.0 189.73 214.0 190.48 3469.0 193.19 8821.0 195.73 8669.0 196.92 49640.0 197.49 1888.0 198.96 16070.0 199.54 807.0 201.38 2198.0 202.74 6252.0 203.34 11590.0 204.49 9132.0 205.0 113300.0 205.64 18210.0 206.53 3276.0 208.73 1548.0 210.26 5782.0 216.36 871.0 216.91 2500.0 218.41 687.0 219.01 36280.0 219.54 579.0 221.59 6393.0 222.4 1368.0 223.06 1893.0 228.33 1268.0 229.39 1638.0 230.33 5975.0 233.09 484500.0 238.95 3753.0 241.1 14590.0 248.15 2716.0 248.7 5322.0 249.25 17610.0 251.03 177500.0 251.59 3648.0 253.03 3365.0 255.4 1331.0 256.95 38070.0 257.52 1249.0 259.06 496000.0 260.56 501.0 261.26 13610.0 262.24 1370.0 263.01 1999.0 264.78 5578.0 266.53 5136.0 267.07 84830.0 275.0 414300.0 277.0 26720000.0 292.46 6373.0 292.98 299700.0 295.02 11690000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MF PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z),12(Z),15(Z)-6,7-DiHOTrE (LMFA02000435) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCCC(=O)O INCHI=InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h3-4,6-7,9-10,16-17,19-20H,2,5,8,11-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- INCHIAUX=FVBBPIUJGMJWMX-PDBXOOCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MF SCANS=350 54.73 304.0 56.76 25590.0 57.27 3483.0 57.93 107600.0 58.9 92990.0 60.61 23450.0 66.87 63820.0 68.97 132500.0 70.97 52690.0 72.38 12740.0 72.9 91790.0 74.91 410700.0 76.47 1680.0 78.8 116500.0 80.21 5097.0 80.92 144400.0 82.87 3149000.0 84.9 1581000.0 86.91 107000.0 89.02 1977.0 90.57 6719.0 92.84 20460.0 94.87 301600.0 96.89 2375000.0 98.81 337400.0 100.09 3683.0 100.86 146100.0 104.61 12490.0 105.41 5161.0 105.95 3050.0 106.96 19390.0 108.03 4981.0 108.88 40510.0 109.42 3204.0 110.72 183100.0 111.27 16060.0 112.94 3478000.0 114.97 2037000.0 117.0 30440.0 118.71 21390.0 119.9 4973.0 120.92 140600.0 121.44 2739.0 122.9 1301000.0 123.98 4104.0 124.9 276100.0 126.95 130700.0 128.97 2436000.0 130.69 3167.0 132.06 6818.0 132.92 35650.0 135.04 191700.0 136.68 38440.0 138.84 85700.0 139.55 18170.0 140.96 11300000.0 142.98 503400.0 145.38 7923.0 146.73 3416.0 148.99 3100000.0 150.96 3127.0 152.9 39860.0 154.88 258800.0 156.49 11800.0 157.01 104100.0 157.74 8917.0 158.93 13390000.0 160.99 624300.0 162.97 279800.0 165.37 2196.0 166.21 5260.0 167.11 61680.0 168.89 77660.0 173.21 14770.0 174.88 175200.0 175.41 41760.0 176.88 38270.0 179.0 225000.0 180.76 44500.0 181.46 24100.0 182.16 13670.0 184.94 3173.0 187.29 16900.0 188.98 401600.0 190.53 40590.0 191.43 6098.0 194.61 3082.0 196.53 4087.0 200.75 18140.0 201.31 2504.0 202.81 3338.0 203.35 3188.0 206.84 94290.0 207.49 25360.0 212.72 11020.0 213.33 6516.0 216.72 15280.0 219.22 38820.0 222.11 7231.0 222.71 37840.0 223.35 14230.0 224.48 16660.0 226.66 3655.0 229.08 937800.0 230.66 546.0 231.24 1532.0 232.63 10110.0 235.07 12310.0 236.8 4333.0 237.56 1652.0 239.68 2157.0 242.91 15120.0 245.09 27620.0 246.99 286100.0 251.3 13930.0 253.16 583.0 254.8 40620.0 262.94 25140.0 264.6 6715.0 265.75 932.0 271.06 11540.0 273.01 973400.0 289.05 2274.0 290.97 3479000.0 301.84 3855.0 306.89 111000.0 307.5 7839.0 309.0 6641000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MG PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-hydroxy-linoleic acid (LMFA02000316) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCC(O)C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- INCHIAUX=MZQXAWAWDWCIKG-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MG SCANS=351 54.39 887.0 55.01 416.0 56.74 40530.0 57.55 3253.0 58.86 723300.0 66.52 1260.0 67.05 9266.0 69.09 14240.0 70.91 542100.0 73.19 277.0 76.93 1822.0 78.87 1318.0 79.92 30390.0 80.96 59750.0 82.91 357200.0 84.88 539300.0 90.48 617.0 91.0 1726.0 92.45 3976.0 93.03 8598.0 93.67 311.0 94.93 78320.0 96.84 301900.0 98.45 1277.0 99.01 45840.0 100.99 8292.0 104.58 5097.0 105.86 16440.0 106.89 336.0 108.31 5943.0 108.96 87680.0 110.91 128500.0 112.18 6450.0 112.97 52380.0 114.31 4197.0 117.31 3728.0 118.79 10880.0 119.61 548.0 120.25 3854.0 120.99 21410.0 122.41 7910.0 123.08 80800.0 124.51 8682.0 125.1 40140.0 127.53 2056.0 134.03 1516.0 134.91 22200.0 135.95 3747.0 136.94 39170.0 138.64 3190.0 139.38 7558.0 140.3 4126.0 140.85 15210.0 142.83 10560.0 143.35 2531.0 144.89 2652.0 146.27 1357.0 147.68 2115.0 148.52 6512.0 149.15 32410.0 150.99 92550.0 151.63 1960.0 153.93 2039.0 154.47 2324.0 155.04 12130.0 157.31 589.0 158.72 3877.0 159.51 206.0 160.42 2123.0 161.1 1920.0 162.33 1199.0 163.1 24080.0 164.96 2200.0 166.07 1038.0 166.64 6430.0 167.23 28670.0 168.26 31140.0 169.16 7736.0 170.85 3833.0 171.41 3140.0 173.36 963.0 176.18 2425.0 176.9 58380.0 178.56 4135.0 179.12 135100.0 179.91 3083.0 180.65 4742.0 181.26 45970.0 182.11 53780.0 182.77 16160.0 184.87 2051.0 186.1 3294.0 186.98 72340.0 188.54 13350.0 189.21 8708.0 190.5 2435.0 191.08 29360.0 193.59 527.0 194.56 28040.0 195.45 13710.0 196.84 27220.0 197.48 1686.0 198.41 2611.0 199.21 8279.0 200.46 719.0 201.19 716.0 201.82 1844.0 202.55 3689.0 203.06 67790.0 203.57 922.0 205.01 1531000.0 207.08 438400.0 208.96 42650.0 209.65 6546.0 215.0 5194.0 219.17 27660.0 219.73 3948.0 221.0 26660.0 221.59 3106.0 223.06 106400000.0 224.45 2572.0 225.25 7389.0 228.84 2981.0 233.1 687400.0 235.51 3117.0 238.26 1735.0 238.92 1080.0 240.91 5274.0 243.14 6806.0 244.52 1082.0 246.8 1596.0 249.04 223000.0 249.68 1653.0 251.11 112000.0 252.21 3790.0 253.1 3520.0 257.07 33730.0 259.1 446500.0 260.88 27670.0 261.55 2569.0 265.21 461.0 267.37 4045.0 272.79 3022.0 275.01 657500.0 277.0 67740000.0 286.63 4620.0 292.98 1206000.0 295.02 93360000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MH PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-Hydroxylinoleic acid (LMFA02000399) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/b3-2-,9-7- INCHIAUX=PLKBLKWFUGXKDQ-YXRHTCTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MH SCANS=352 56.84 53200.0 58.91 143200.0 61.24 2169.0 62.89 1085.0 68.57 1713.0 70.4 12920.0 71.03 44480.0 74.95 1090.0 79.42 541.0 79.94 39830.0 80.87 11550.0 81.47 1008.0 82.39 3475.0 82.96 97870.0 84.73 1792.0 85.32 384.0 85.98 972.0 86.85 959.0 92.88 18170.0 94.4 1819.0 94.91 24390.0 96.42 5674.0 96.94 112000.0 99.0 23050.0 101.01 6800.0 106.57 1127.0 107.25 10530.0 108.96 33350.0 110.78 54070.0 111.35 15140.0 113.01 15980.0 120.64 903.0 121.22 7558.0 122.74 18040.0 123.47 2653.0 124.91 28630.0 125.8 2208.0 127.02 57610.0 131.08 4118.0 133.61 3075.0 136.68 9326.0 137.32 19550.0 139.01 20740.0 139.79 9367.0 141.01 68740.0 143.05 8590.0 147.86 1629.0 149.25 3690.0 150.35 2337.0 150.88 7933.0 152.92 32190.0 153.46 1717.0 154.9 14960.0 156.04 3120.0 160.67 2297.0 161.52 4965.0 164.66 6801.0 165.29 9475.0 166.7 4957.0 167.69 3450.0 168.38 1524.0 169.17 1148.0 171.52 2588.0 172.88 878.0 173.83 515.0 174.56 439.0 176.85 8644.0 177.64 547.0 178.92 41590.0 181.94 11090.0 184.56 1177.0 185.13 3464.0 191.41 601.0 192.59 768.0 195.93 3826.0 196.65 1350.0 199.01 6203.0 200.72 732.0 201.3 1872.0 204.67 905.0 205.19 11230.0 207.48 2323.0 208.59 1390.0 209.25 6248.0 211.35 370.0 214.54 2185.0 218.08 1291.0 219.47 562.0 220.95 10690.0 222.1 3465.0 224.05 482.0 224.62 3338.0 226.85 13450.0 229.03 2450.0 231.52 253.0 233.03 247200.0 235.1 143200.0 236.39 2873.0 237.02 16150.0 242.65 3574.0 243.38 5181.0 244.45 847.0 245.36 2022.0 249.02 131300.0 251.03 10600000.0 252.98 1077.0 255.36 3179.0 256.71 1215.0 257.43 2904.0 258.63 19610.0 259.19 66120.0 260.69 10650.0 261.34 3399.0 265.94 2910.0 267.26 561.0 274.94 74950.0 277.02 6078000.0 278.86 11200.0 293.0 818300.0 295.02 59280000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MI PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-Hydroxylinoleic acid (LMFA02000398) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO INCHI=InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/b2-1-,7-5- INCHIAUX=KPBOLLJJMHIJPH-PQZOIKATSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MI SCANS=353 54.53 2727.0 56.59 8582.0 57.21 2692.0 58.16 6587.0 58.82 96000.0 61.72 201.0 64.36 264.0 67.22 1927.0 68.42 479.0 70.84 84670.0 75.24 1392.0 79.73 22890.0 80.36 30800.0 81.18 18730.0 82.85 71340.0 85.24 4883.0 86.53 2019.0 87.22 3158.0 88.98 1671.0 92.72 20940.0 93.28 4348.0 93.86 1653.0 94.4 1465.0 94.95 13760.0 96.83 88750.0 98.81 4168.0 99.31 1601.0 101.19 1994.0 105.62 1088.0 107.02 21410.0 108.4 1718.0 109.14 17650.0 110.91 92830.0 112.95 43160.0 116.9 647.0 119.06 2814.0 119.68 4109.0 120.78 7936.0 122.4 1852.0 122.98 25430.0 124.49 5061.0 125.1 7302.0 126.46 4846.0 127.12 54.0 131.27 3128.0 133.32 1612.0 134.49 1909.0 135.21 10950.0 136.56 701.0 137.14 425.0 137.86 3483.0 138.9 15750.0 139.69 990.0 141.02 113500.0 142.56 3198.0 143.33 6740.0 144.86 2214.0 145.44 1919.0 147.3 4431.0 148.34 707.0 149.0 13300.0 155.08 74960.0 159.34 2196.0 163.29 1597.0 164.9 18690.0 166.76 1507.0 167.56 9867.0 169.12 2817.0 169.69 958.0 175.85 2042.0 179.22 9606.0 179.77 2158.0 181.02 45420.0 181.97 7703.0 182.98 21760.0 193.12 9380.0 194.83 22780.0 195.56 601.0 196.29 22190.0 197.06 9923.0 202.51 2929.0 203.53 895.0 204.86 411.0 208.44 1416.0 208.96 4592.0 215.06 4065.0 218.52 3068.0 219.08 15990.0 220.57 1693.0 221.14 68870.0 222.79 4964.0 223.35 13210.0 224.41 3587.0 225.09 3659.0 230.42 3297.0 233.0 36590.0 233.56 9144.0 235.39 6951.0 237.07 35290.0 239.1 325.0 240.86 1266.0 243.64 981.0 244.74 4816.0 247.02 104100.0 247.74 2300.0 248.55 9230.0 249.12 314100.0 251.14 63870.0 253.4 2643.0 256.82 1659.0 257.33 6204.0 259.05 115800.0 260.85 5875.0 265.02 2488000.0 266.89 71690.0 267.53 15180.0 274.98 101900.0 277.02 6518000.0 278.47 3514.0 282.61 1111.0 292.96 804500.0 295.03 76100000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MJ PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=gamma- 6(7)-EpODE (LMFA02000042) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC1OC1CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h6-7,9-10,16-17H,2-5,8,11-15H2,1H3,(H,19,20)/b7-6-,10-9- INCHIAUX=OZPPQSOXVISEGQ-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MJ SCANS=354 56.36 4141.0 56.91 54780.0 58.78 263600.0 60.84 17410.0 64.87 1031.0 67.02 12050.0 68.79 54750.0 69.29 738.0 70.74 22920.0 72.98 1936.0 78.78 1044.0 79.65 9633.0 80.68 131700.0 81.25 49810.0 82.88 2593000.0 84.35 1042.0 84.98 102600.0 87.0 1782.0 90.51 3966.0 91.21 3813.0 92.74 6726.0 94.93 63420.0 95.47 2106.0 96.9 545400.0 98.92 633400.0 100.03 1324.0 100.58 5373.0 101.16 3036.0 103.92 3909.0 105.36 13950.0 106.85 13170.0 107.8 8111.0 108.92 31540.0 110.94 447400.0 112.93 1242000.0 115.05 2933.0 116.61 616.0 118.49 1171.0 119.23 7958.0 120.23 3654.0 123.0 55780.0 123.78 4058.0 124.96 382700.0 126.94 134100.0 128.95 2249000.0 133.52 7950.0 137.03 83210.0 139.08 32870.0 140.94 1193000.0 142.2 1434.0 142.99 500500.0 147.19 1685.0 148.95 21510.0 150.17 303.0 151.07 173800.0 151.87 2730.0 152.45 874.0 153.12 7408.0 154.98 186100.0 157.08 23900.0 157.73 2978.0 160.08 3571.0 161.14 11770.0 163.04 1243000.0 165.07 27210.0 166.63 169.0 167.97 1249.0 169.46 2738.0 172.37 8132.0 174.52 10730.0 177.02 402300.0 178.07 766.0 178.83 26740.0 179.43 7145.0 181.55 3198.0 186.5 3296.0 187.12 1005.0 189.07 11700.0 191.04 690200.0 195.07 55110.0 195.7 3523.0 196.99 6841.0 200.6 1112.0 201.31 2379.0 202.94 187500.0 204.98 2935.0 207.64 1815.0 209.07 63720.0 212.88 5119.0 215.02 3048.0 219.09 1321.0 229.14 7401.0 231.05 756300.0 237.06 8350.0 238.92 11400.0 239.56 10210.0 246.5 2360.0 247.1 19280.0 249.09 240400.0 254.79 2435.0 255.52 5336.0 256.87 73100.0 257.48 15980.0 260.18 3591.0 264.49 810.0 265.36 2656.0 266.66 2073.0 272.47 8027.0 273.03 5574.0 274.96 1626000.0 290.76 8588.0 293.0 2134000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MK PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=gamma- 6,7-DiHODE (LMFA02000048) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)C(O)CCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h6-7,9-10,16-17,19-20H,2-5,8,11-15H2,1H3,(H,21,22)/b7-6-,10-9- INCHIAUX=WWLGZBGFLYEQFD-HZJYTTRNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MK SCANS=356 56.91 1124.0 57.72 19870.0 58.76 18190.0 60.91 4691.0 68.44 381.0 69.08 16040.0 71.06 3425.0 72.84 8368.0 74.53 9492.0 75.06 42940.0 78.72 11440.0 79.33 2749.0 80.67 4223.0 81.21 8955.0 82.87 478700.0 84.89 228800.0 86.49 3645.0 87.02 15110.0 92.62 696.0 93.17 293.0 94.86 37190.0 96.92 507600.0 98.49 3618.0 99.01 31360.0 100.36 1917.0 101.22 2439.0 102.88 396.0 104.2 3138.0 106.57 532.0 107.11 2182.0 108.59 2650.0 110.96 24370.0 112.94 535100.0 114.92 447500.0 120.51 3123.0 122.94 231200.0 124.56 21460.0 125.22 35950.0 126.91 21590.0 128.96 496300.0 132.97 6634.0 137.03 3114.0 140.98 2004000.0 143.16 11330.0 150.56 12230.0 151.11 48000.0 152.7 9519.0 153.23 2640.0 154.44 6580.0 155.02 33240.0 156.82 7987.0 157.56 947.0 158.95 1977000.0 160.73 350.0 162.09 3964.0 162.98 83450.0 166.84 4122.0 171.44 1313.0 176.88 31730.0 177.48 5003.0 180.99 28870.0 188.56 983.0 189.46 3709.0 190.81 76030.0 194.51 7862.0 197.56 2340.0 200.86 3899.0 203.56 6178.0 204.91 46.0 208.86 10270.0 209.38 12670.0 213.32 1740.0 216.5 480.0 228.46 1363.0 231.23 118500.0 232.81 782.0 234.82 2848.0 241.38 1609.0 242.79 8459.0 248.9 50810.0 249.61 12100.0 250.31 2216.0 253.07 977.0 256.71 2421.0 260.9 1216.0 263.0 357.0 273.32 2969.0 274.99 346000.0 282.81 10210.0 293.0 1264000.0 309.08 60930.0 311.01 1893000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ML PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z),13(E)-12-HODE (LMFA02000446) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCC/C=C/C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ INCHIAUX=VCGWSRUBSQIDEJ-MMFCQQQJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ML USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ML SCANS=357 52.86 3943.0 54.39 197.0 54.96 22420.0 56.83 16250.0 57.69 54840.0 58.85 95350.0 61.94 1577.0 68.39 213.0 68.89 10400.0 70.82 216000.0 71.87 5115.0 80.02 5319.0 80.59 1638.0 81.19 7857.0 82.04 12430.0 82.9 89380.0 85.07 1442.0 86.17 5157.0 89.16 782.0 93.2 250.0 94.78 21910.0 96.91 123600.0 98.88 77430.0 100.45 6203.0 105.95 2365.0 108.76 29220.0 109.32 621.0 110.95 2173000.0 112.29 320.0 112.91 126900.0 113.96 6294.0 119.44 4055.0 120.2 1283.0 121.12 3465.0 123.09 7118.0 124.98 9897.0 125.73 2188.0 126.96 1044000.0 128.12 13220.0 131.34 295.0 133.35 1828.0 134.99 11340.0 135.88 1160.0 136.5 1237.0 137.15 1407.0 138.97 19000.0 139.8 1428.0 140.42 1831.0 141.0 49280.0 144.89 2887.0 145.41 1506.0 146.14 1952.0 146.87 9812.0 148.87 11360.0 151.38 2931.0 152.68 2625.0 153.31 7804.0 154.09 6086.0 154.9 13980.0 162.82 26510.0 163.43 81.0 165.01 277500.0 166.48 15330.0 167.01 94000.0 167.79 3122.0 168.83 3646.0 176.53 2551.0 177.53 1560.0 180.77 34770.0 181.7 124500.0 182.98 42830000.0 184.45 1721.0 191.96 531.0 192.66 30870.0 193.29 19540.0 196.43 6707.0 202.62 878.0 203.13 7441.0 204.87 17840.0 205.39 9045.0 208.44 2448.0 209.77 5193.0 210.93 708300.0 217.21 1623.0 218.89 4196.0 219.57 3077.0 223.69 3508.0 225.26 1619.0 231.24 4293.0 232.65 6334.0 233.29 38320.0 235.55 2209.0 238.77 724.0 239.69 367.0 240.79 7332.0 243.09 2420.0 244.59 1876.0 248.69 2616.0 249.21 13730.0 251.05 167200.0 252.28 308.0 255.32 2628.0 256.64 5143.0 257.32 7238.0 258.56 14210.0 259.13 35070.0 261.11 1224.0 265.36 1687.0 266.59 6382.0 267.26 25430.0 274.92 40320.0 275.48 9185.0 277.0 2056000.0 293.04 108500.0 293.59 1983.0 295.0 1909000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MM PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z),15(Z)-13-HODE (LMFA02000419) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)CC/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11,17,19H,2,4-6,8,10,12-16H2,1H3,(H,20,21)/b9-7-,11-3- INCHIAUX=RXTABFLLDULHQN-DFLDIKSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MM SCANS=358 55.23 900.0 56.55 3909.0 57.83 618.0 58.44 1901.0 68.78 5289.0 70.95 849.0 74.58 1271.0 76.3 1349.0 79.12 1240.0 80.96 144.0 82.5 1912.0 83.09 5610.0 84.65 624.0 86.78 422.0 88.73 705.0 90.78 460.0 95.03 3092.0 96.85 53050.0 98.53 1955.0 104.86 214.0 108.82 4946.0 111.03 8924.0 112.54 1386.0 113.12 803.0 118.84 449.0 120.64 706.0 127.51 1733.0 130.93 2791.0 133.21 596.0 137.24 459.0 140.42 1088.0 141.21 4258.0 144.97 502.0 150.93 6833.0 151.49 1249.0 152.43 36.0 154.92 3746.0 156.71 958.0 162.29 1597.0 162.82 6210.0 163.47 1365.0 166.36 384.0 168.75 8057.0 169.36 3623.0 172.73 288.0 178.94 21320.0 179.51 344.0 180.96 55570.0 181.68 4217.0 182.26 1351.0 185.02 7623.0 189.04 14370.0 195.43 11620.0 196.99 470200.0 198.56 156.0 202.99 1626.0 205.29 3192.0 207.05 145900.0 208.78 381.0 209.47 94.0 211.62 2530.0 214.49 2646.0 215.15 3940.0 218.99 521.0 221.28 112.0 225.03 8702000.0 237.78 2060.0 244.52 3804.0 252.14 835.0 254.26 2443.0 255.36 646.0 256.79 1213.0 258.6 3757.0 259.3 5748.0 277.04 1176000.0 292.97 181900.0 293.58 4866.0 295.0 15450000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MN PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z),15(Z)-13-oxo-ODE (LMFA02000420) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)CC/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11H,2,4-6,8,10,12-16H2,1H3,(H,20,21)/b9-7-,11-3- INCHIAUX=PUMIBSUJPRFRQZ-DFLDIKSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MN SCANS=359 52.78 186.0 55.02 4564.0 56.82 276700.0 57.85 3082.0 58.77 47920.0 66.81 25220.0 67.33 1150.0 68.38 1526.0 68.97 34890.0 70.91 92270.0 76.43 1746.0 79.32 1370.0 79.96 53830.0 81.0 12540.0 82.88 84150.0 84.74 53790.0 85.44 4970.0 91.71 1780.0 92.46 7140.0 93.03 23750.0 94.87 386200.0 96.94 125400.0 98.44 609.0 98.96 13960.0 102.67 3024.0 103.92 2137.0 105.84 29550.0 106.65 7756.0 107.43 3408.0 108.89 67930.0 110.96 1232000.0 112.94 532500.0 119.73 5044.0 120.9 12240.0 121.97 2435.0 122.92 61560.0 123.49 1208.0 124.99 87950.0 125.55 3242.0 126.96 39340.0 129.22 5564.0 131.89 251.0 133.07 5046.0 133.84 7162.0 134.96 36750.0 136.62 1108.0 137.39 3391.0 138.94 73810.0 140.5 1040.0 141.02 15850.0 144.79 1113.0 148.93 56910.0 150.96 19530.0 152.87 9221.0 153.97 295.0 155.01 49490.0 158.56 1830.0 159.19 11910.0 162.55 12010.0 163.16 61480.0 167.01 72260.0 167.83 1867.0 168.96 284100.0 171.13 5524.0 174.98 12020.0 177.04 23940.0 179.0 1319000.0 180.96 473500.0 182.21 6658.0 186.11 2418.0 187.06 11010.0 192.35 4583.0 193.49 10320.0 195.0 154900.0 195.55 1924.0 196.06 3783.0 196.59 14980.0 197.11 81940.0 201.27 1384.0 203.22 1774.0 205.03 797400.0 206.52 10390.0 211.33 2286.0 214.63 3882.0 215.19 3536.0 218.75 5475.0 222.44 1082.0 222.99 47790.0 223.53 3776.0 224.71 22140.0 225.41 1631.0 228.77 1171.0 230.8 120.0 231.55 1132.0 232.4 1878.0 233.04 26970.0 234.85 177.0 236.9 3701.0 238.98 67020.0 239.52 1371.0 242.74 228.0 245.85 1156.0 249.0 73330.0 249.54 2069.0 250.19 192.0 251.01 30670.0 251.64 2074.0 252.55 587.0 256.95 13570.0 257.47 1127.0 263.08 1577.0 265.19 16390.0 272.58 3060.0 273.3 1010.0 275.0 138200.0 291.08 12230.0 293.01 4653000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MO PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Ricinoleic acid (LMFA02000184) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-/t17-/m1/s1 INCHIAUX=WBHHMMIMDMUBKC-QJWNTBNXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MO SCANS=360 57.02 7446.0 58.41 330.0 68.35 240.0 68.97 4303.0 70.38 330.0 78.91 2248.0 82.85 26010.0 84.75 68.0 86.76 2850.0 94.39 199.0 96.46 5088.0 97.01 29620.0 102.37 273.0 108.69 12750.0 110.76 47400.0 111.33 13300.0 112.95 426500.0 115.22 260.0 122.97 394.0 126.45 795.0 127.0 48100.0 127.52 2906.0 129.03 1789.0 130.7 1726.0 132.72 786.0 137.05 5691.0 146.66 5103.0 163.31 11780.0 164.55 12510.0 165.07 205600.0 166.88 28450.0 167.71 3916.0 174.41 2267.0 176.75 9346.0 182.98 56700000.0 184.94 468.0 190.51 653.0 200.96 4104.0 205.35 855.0 211.52 1614.0 214.93 1769.0 215.54 1931.0 219.05 3552.0 220.04 5006.0 222.7 9007.0 224.62 3905.0 225.36 1116.0 225.91 2968.0 242.75 5003.0 248.94 6134.0 251.14 37410.0 253.2 7695.0 258.54 1578.0 260.96 66300.0 261.53 3474.0 265.08 3496.0 267.37 1555.0 268.58 1779.0 279.03 10720000.0 281.13 2283.0 295.04 470800.0 297.03 57390000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MP PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-OxoOME(9Z) (LMFA02000268) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCC(=O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9- INCHIAUX=QHEOVCWNVASAFS-XFXZXTDPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MP SCANS=361 52.33 420.0 53.27 1731.0 54.25 3386.0 54.86 3268.0 56.29 2970.0 56.84 336500.0 57.98 238.0 58.77 24170.0 64.43 294.0 66.55 611.0 68.81 17750.0 70.4 1888.0 70.98 44340.0 76.49 494.0 79.65 19370.0 80.37 44020.0 81.04 16410.0 81.76 644.0 82.91 127100.0 84.68 2035.0 85.3 2839.0 90.68 621.0 94.86 54000.0 96.9 87270.0 98.83 34480.0 100.82 3527.0 105.15 1005.0 107.21 1216.0 109.03 75390.0 110.94 1140000.0 112.99 25260.0 117.49 379.0 119.39 1316.0 119.98 999.0 122.91 6186.0 124.45 5877.0 124.98 28700.0 125.62 1702.0 127.03 1857000.0 128.93 44610.0 134.49 777.0 135.02 5623.0 136.98 72170.0 138.54 2401.0 139.12 59950.0 141.12 33970.0 142.0 1418.0 144.69 4007.0 147.02 25450.0 148.5 9250.0 149.1 24030.0 153.03 243700.0 154.96 143300.0 155.59 911.0 159.66 991.0 160.79 1225.0 162.92 60900.0 165.0 2769000.0 166.92 468400.0 168.3 5175.0 173.26 1209.0 177.04 2348.0 177.79 2439.0 179.29 1111.0 179.88 1156.0 180.5 1906.0 181.05 124700.0 182.22 8483.0 182.99 290800.0 184.23 2700.0 185.0 1087.0 189.35 1565.0 191.43 16120.0 192.28 3134.0 193.55 1311.0 195.14 3647.0 197.11 969.0 199.52 1378.0 203.1 738.0 205.7 477.0 207.46 203.0 210.9 2499.0 219.2 2742.0 220.94 7264.0 222.4 747.0 223.25 10450.0 224.08 472.0 224.7 7253.0 226.81 6471.0 228.63 1687.0 232.83 7062.0 233.5 3780.0 235.27 9773.0 236.72 921.0 247.41 221.0 248.62 2495.0 249.13 28500.0 249.65 1598.0 251.04 592600.0 253.17 24160.0 258.72 12380.0 259.53 1232.0 266.8 710.0 277.02 167700.0 278.76 346.0 286.6 1964.0 292.63 1784.0 293.29 15300.0 293.81 1580.0 295.02 14370000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MQ PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14(15)-EpEDE (LMFA03000037) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- INCHIAUX=ZXBWLXDDSYHRTE-QGIBGKBZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MQ SCANS=362 205.2 8000.0 209.0956 220000.0 221.1132 596000.0 253.1 20000.0 255.2 10000.0 259.37 28000.0 265.1 8000.0 272.9 26000.0 280.8 50000.0 293.0 18000.0 300.7471 56000.0 301.0278 38000.0 301.5 8000.0 303.1633 352000.0 321.2015 766000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MR PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z)-13-HOME (LMFA02000421) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)CC/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,17,19H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7- INCHIAUX=QVAVREIGSFJSOU-CLFYSBASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MR SCANS=363 54.61 2480.0 56.76 13910.0 57.27 449.0 58.74 2985.0 66.73 1044.0 68.71 1503.0 70.34 371.0 70.86 22370.0 71.41 3222.0 79.27 1720.0 79.95 693.0 80.57 5984.0 81.21 7466.0 82.05 2424.0 82.9 81150.0 84.83 15850.0 88.54 1201.0 89.33 3953.0 94.89 18890.0 96.88 238700.0 98.92 689400.0 108.86 9897.0 110.94 110300.0 112.93 968400.0 122.38 1180.0 122.95 14170.0 125.06 114500.0 127.25 4330.0 130.52 764.0 131.06 1803.0 136.87 1297.0 139.74 1701.0 140.99 512.0 145.24 600.0 152.97 298800.0 153.84 1829.0 155.1 11370.0 158.79 1096.0 161.37 4040.0 165.51 781.0 166.47 1053.0 168.44 6558.0 172.49 325.0 176.75 1639.0 177.4 2882.0 178.98 1071000.0 181.01 226000.0 183.02 282700.0 184.17 16950.0 197.01 6080000.0 199.23 7183.0 205.35 3030.0 211.0 1875.0 211.75 2106.0 223.01 44540.0 224.83 24550.0 225.53 12960.0 227.15 741.0 229.49 2356.0 240.46 1880.0 243.34 1444.0 251.09 224700.0 253.71 490.0 255.33 463.0 259.14 164.0 261.02 61640.0 261.61 1624.0 262.57 4701.0 279.03 2486000.0 281.69 990.0 289.44 267.0 295.0 2808000.0 297.03 129900000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MS PEPMASS=295.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-keto-9Z-octadecenoic acid (LMFA01060201) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7- INCHIAUX=LDYZTLZOFONHNA-CLFYSBASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MS SCANS=364 55.13 3127.0 56.81 667700.0 58.85 28030.0 60.84 1563.0 67.01 2829.0 68.68 1383.0 69.3 3719.0 70.94 77440.0 72.86 1582.0 76.89 1211.0 79.69 16270.0 81.02 6931.0 82.82 47130.0 83.41 1272.0 84.89 160900.0 86.64 2844.0 94.79 10650.0 96.89 383900.0 98.79 11560.0 103.13 3593.0 106.46 395.0 107.13 1585.0 108.07 579.0 108.8 43190.0 109.32 339.0 110.88 20390.0 112.98 3673000.0 114.96 10750.0 116.73 6407.0 117.27 1489.0 118.8 2755.0 122.9 13320.0 124.49 3574.0 125.08 120500.0 126.61 2690.0 127.18 17920.0 129.03 119.0 133.02 3440.0 135.28 500.0 139.08 8912.0 140.52 8004.0 141.15 3704.0 142.33 1716.0 151.06 50.0 152.68 5470.0 153.36 4242.0 154.45 1271.0 155.02 11240.0 157.03 4049.0 159.02 3109.0 160.5 252.0 161.02 16480.0 163.03 70480.0 164.79 5761.0 165.41 1949.0 165.99 1198.0 168.99 401000.0 170.98 1965.0 175.02 1993.0 176.88 27280.0 179.02 1383000.0 180.97 753500.0 182.22 7019.0 187.2 246.0 195.04 76440.0 196.51 7234.0 197.17 100300.0 203.24 2568.0 206.54 3547.0 207.18 7041.0 209.14 333.0 214.31 1471.0 217.03 4417.0 221.15 9685.0 222.07 2022.0 223.25 10970.0 225.45 2896.0 230.63 5779.0 231.37 2215.0 232.69 1496.0 233.23 7046.0 238.07 1735.0 238.7 1394.0 239.46 3028.0 241.0 1460.0 245.14 1088.0 246.67 330.0 248.55 316.0 249.06 18690.0 251.04 249200.0 252.97 8113.0 255.12 4507.0 259.09 2804.0 263.05 202.0 265.61 190.0 266.6 1636.0 267.23 1820.0 274.6 4110.0 275.32 231.0 276.53 8125.0 277.11 110300.0 292.53 1891.0 293.09 8165.0 295.01 9717000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MT PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 INCHIAUX=KFINXCASWPGHEW-YQFBSDGMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MT SCANS=365 59.22 5005.0 70.98 3399.0 80.66 2298.0 81.32 2404.0 92.64 715.0 94.53 2011.0 100.66 3444.0 107.01 13710.0 108.98 2589.0 116.77 9039.0 118.96 76530.0 120.87 6327.0 124.97 21950.0 125.52 1759.0 126.74 961.0 130.5 863.0 132.69 2378.0 134.54 2167.0 136.99 503000.0 139.31 1730.0 140.67 2243.0 142.8 3066.0 150.63 4861.0 151.33 1543.0 152.43 6929.0 153.03 21500.0 154.58 2422.0 155.31 14790.0 162.36 5349.0 164.94 11620.0 168.67 3870.0 170.95 3010000.0 173.14 1636.0 174.46 3406.0 175.11 4098.0 184.54 1158.0 189.27 5241.0 192.85 10860.0 195.1 368.0 199.64 6517.0 200.99 685100.0 204.9 10150.0 206.06 1444.0 209.31 7121.0 212.89 160800.0 221.39 5239.0 225.23 793.0 228.95 17810.0 229.63 2139.0 231.06 8925.0 232.51 2539.0 244.46 289.0 246.99 600.0 249.51 1335.0 258.77 2624.0 261.07 1462.0 265.35 1424.0 267.4 3219.0 273.15 91810.0 288.65 6580.0 291.0 168200.0 297.23 2266.0 309.07 431500.0 327.0 2392000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MU PEPMASS=329.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 INCHIAUX=JHGVFGJXFVIYSM-BSHMHQBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MU SCANS=366 56.61 14710.0 57.39 11020.0 58.08 35110.0 58.85 52550.0 68.94 3160.0 70.89 7598.0 72.43 10720.0 73.08 1340.0 78.68 1762.0 79.26 1801.0 82.92 38610.0 83.64 13050.0 84.79 9388.0 87.0 1155.0 92.71 4852.0 96.63 25430.0 97.2 4374.0 99.03 2125.0 108.48 3032.0 109.11 27940.0 111.01 1070.0 112.62 262.0 113.4 4018.0 116.53 561.0 118.7 9651.0 121.01 189500.0 122.33 810.0 122.88 22150.0 124.96 523900.0 126.97 697000.0 129.07 5825.0 130.7 1206.0 134.47 3093.0 137.03 80390.0 139.02 1641000.0 140.4 6781.0 142.9 223600.0 147.08 7561.0 148.98 3997.0 150.49 12300.0 151.23 17100.0 152.63 1281.0 153.16 37200.0 155.0 752900.0 157.01 345400.0 158.93 3067.0 163.2 1091.0 164.97 443700.0 166.89 17760.0 167.46 4234.0 168.78 22020.0 169.35 16080.0 170.95 14990000.0 172.69 1252.0 173.19 19880.0 174.59 1786.0 177.01 9633.0 178.9 3907.0 180.94 7521.0 182.91 188800.0 184.91 289300.0 186.56 10950.0 187.24 31140.0 192.27 597.0 193.15 10350.0 194.69 1742.0 195.31 1989.0 196.91 5721.0 198.92 324000.0 200.95 14860000.0 202.61 3670.0 206.54 1796.0 209.0 11170.0 210.48 1026.0 211.45 12460.0 212.98 356800.0 215.24 2989.0 222.57 2258.0 224.93 10600.0 226.83 5867.0 230.53 4259.0 231.14 75270.0 232.82 8424.0 237.12 6228.0 238.83 2728.0 241.43 785.0 243.17 3111.0 246.83 12860.0 247.48 1548.0 248.77 15690.0 249.44 5124.0 256.62 4408.0 259.37 949.0 262.99 5944.0 265.13 30200.0 267.41 18.0 270.64 3255.0 272.88 1094.0 275.01 1398000.0 280.42 271.0 282.33 2019.0 283.15 1302.0 290.67 9104.0 291.26 24020.0 292.98 1965000.0 296.45 5028.0 297.49 4551.0 299.04 62850.0 308.92 112500.0 310.99 2425000.0 326.99 1523.0 327.53 1230.0 329.0 63800000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MV PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10,13-TriHODE (LMFA02000483) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=ADHVWICOFLYDST-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MV SCANS=367 54.73 11430.0 56.85 350100.0 58.44 1271.0 59.11 4951.0 66.58 1172.0 68.89 231700.0 71.01 2471.0 72.38 1362.0 80.07 5589.0 80.81 26290.0 81.77 628.0 82.56 25710.0 83.15 50880.0 83.7 1763.0 84.88 4047000.0 86.5 3865.0 90.89 4980.0 92.97 376.0 94.99 11730.0 96.86 349900.0 98.52 4156.0 99.11 8701.0 100.56 7209.0 101.19 33510.0 106.63 6255.0 107.29 1726.0 108.14 43070.0 109.08 22050.0 109.6 924.0 110.46 2045.0 111.02 9570.0 113.18 19540.0 114.9 2132.0 116.92 3139.0 118.93 381700.0 124.95 155200.0 126.97 81720.0 135.0 55740.0 136.98 1910000.0 138.88 16830.0 140.59 1741.0 141.22 12960.0 142.2 18710.0 143.05 28340.0 147.38 1913.0 152.88 42940.0 155.03 190200.0 157.12 37420.0 164.85 61460.0 166.49 6054.0 167.21 10800.0 168.91 12900.0 169.52 3979.0 170.97 24610000.0 173.35 2057.0 177.14 62650.0 180.14 3943.0 181.01 11170.0 182.98 1689.0 184.2 11820.0 185.15 2823.0 186.56 4748.0 191.12 3769.0 192.99 30550.0 195.05 56160.0 198.75 28120.0 199.66 182200.0 200.94 1346000.0 202.36 4185.0 203.03 111100.0 206.49 1312.0 207.14 4835.0 210.94 17200.0 211.45 2919.0 212.21 4637.0 213.05 134100.0 214.77 8755.0 217.18 9024.0 220.92 164800.0 223.07 13320.0 224.49 250.0 225.32 2705.0 226.79 60470.0 227.41 8362.0 228.9 16150.0 237.58 2926.0 239.05 438500.0 240.13 40890.0 244.61 8470.0 245.42 10800.0 247.06 90660.0 250.99 3805.0 251.81 1254.0 253.01 7026.0 255.51 1817.0 256.99 26270.0 257.85 3952.0 260.72 3074.0 265.04 23560.0 266.37 1624.0 268.93 3761.0 271.32 19090.0 273.01 67020.0 277.04 3699.0 278.51 1740.0 279.09 36730.0 280.82 10030.0 283.0 9034.0 288.87 19640.0 289.41 1946.0 291.01 1150000.0 296.96 61490.0 306.84 8033.0 308.97 344500.0 314.88 1704.0 324.94 11930.0 327.01 34670000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MW PEPMASS=329.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10,13-TriHOME(11) (LMFA02000168) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ INCHIAUX=NTVFQBIHLSPEGQ-BUHFOSPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MW SCANS=368 56.91 82170.0 58.44 4261.0 58.98 2407.0 61.06 1537.0 62.8 468.0 66.36 3176.0 66.95 315.0 70.84 19980.0 76.94 425.0 80.34 3647.0 82.16 2617.0 83.09 12680.0 83.82 2035.0 84.71 37680.0 86.51 3042.0 92.77 776.0 96.69 27380.0 97.37 1383.0 98.89 1063000.0 101.4 1265.0 109.16 4469.0 110.72 8167.0 113.06 57940.0 114.94 29100.0 118.35 2869.0 120.85 24330.0 122.88 7188.0 123.49 848.0 125.06 36130.0 127.04 1240000.0 129.1 50910.0 134.88 10770.0 136.85 116400.0 137.39 31030.0 139.01 5223000.0 140.52 2899.0 141.04 11700.0 142.86 8260.0 143.47 1663.0 146.7 832.0 148.85 2245.0 149.35 631.0 153.03 51170.0 154.9 288200.0 157.04 1551000.0 158.65 5906.0 160.81 5384.0 163.28 412.0 164.84 15630.0 165.35 5455.0 166.36 6307.0 167.05 36310.0 168.63 7686.0 169.41 823.0 170.94 20850000.0 174.67 8625.0 176.63 4993.0 179.09 2994.0 182.51 1040.0 183.1 2331.0 184.08 4569.0 185.07 27840.0 186.02 7146.0 193.1 22350.0 194.61 6901.0 195.31 8067.0 196.82 2500.0 197.43 658.0 198.95 23740.0 199.97 5469.0 200.9 296600.0 201.4 22110.0 207.18 8668.0 210.44 1650.0 211.04 98160.0 212.49 7853.0 213.09 50850.0 215.04 4444.0 220.98 9852.0 227.04 53570.0 228.91 67730.0 231.05 5690.0 236.42 1629.0 237.03 4913.0 238.94 6798.0 240.84 9959.0 246.82 5198.0 247.36 2189.0 249.72 1560.0 254.94 985.0 256.14 4068.0 257.39 2341.0 258.63 510.0 259.54 805.0 264.67 4218.0 265.29 10320.0 267.03 4691.0 274.76 27740.0 275.47 6124.0 281.66 2780.0 282.93 14860.0 285.43 1263.0 290.88 28450.0 293.03 1264000.0 298.69 5443.0 299.27 18610.0 300.76 6463.0 308.91 59660.0 311.04 646400.0 326.97 23380.0 329.0 41430000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MX PEPMASS=315.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-dihydroxystearic acid (LMFA02000142) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) INCHIAUX=VACHUYIREGFMSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MX SCANS=371 54.66 5625.0 57.09 49900.0 57.86 148500.0 58.91 36550.0 60.54 2061.0 63.08 2611.0 66.9 980.0 68.52 712.0 69.11 1315.0 70.96 19650.0 72.78 51070.0 73.32 1436.0 77.15 2678.0 81.33 1380.0 82.92 5214.0 83.78 16090.0 84.98 2893.0 86.65 3838.0 94.67 173.0 95.24 335.0 96.85 53560.0 98.29 929.0 99.15 8936.0 100.85 844.0 105.41 3128.0 106.87 4129.0 110.1 932.0 111.07 26760.0 113.53 601.0 119.13 7453.0 120.95 15490.0 121.94 3356.0 122.87 36610.0 123.38 1597.0 124.97 589000.0 126.99 1555000.0 128.55 2998.0 132.93 1767.0 135.44 978.0 136.91 164200.0 138.98 248200.0 141.02 2844000.0 142.96 1004000.0 144.68 2613.0 150.09 8477.0 150.89 33210.0 151.44 2585.0 153.01 302600.0 154.99 1362000.0 156.05 1925.0 156.96 260500.0 158.83 4354.0 162.0 1396.0 162.9 5817.0 164.93 149800.0 169.0 628600.0 170.96 4782000.0 173.42 426.0 174.91 3646.0 178.54 1513.0 179.65 478.0 180.67 1493.0 181.29 8646.0 182.33 661.0 182.86 16720.0 185.01 715.0 193.71 4331.0 194.3 1156.0 196.47 4052.0 197.19 5884.0 198.53 11920.0 199.2 124600.0 199.94 6872.0 200.95 1004000.0 204.73 11320.0 205.37 3338.0 206.16 264.0 208.64 2636.0 211.37 1920.0 213.37 1286.0 218.58 2378.0 219.4 3449.0 220.16 8467.0 222.78 4865.0 223.54 1004.0 224.89 3600.0 225.9 435.0 227.32 810.0 229.24 3839.0 232.77 2055.0 233.42 1316.0 236.81 9827.0 237.36 174.0 239.09 378300.0 239.73 2747.0 240.93 4557.0 242.71 14460.0 243.46 7955.0 245.79 2305.0 248.51 4435.0 249.07 69100.0 249.61 1444.0 251.02 226200.0 252.84 53740.0 256.55 163.0 258.97 56470.0 259.62 5234.0 260.93 115900.0 261.49 9447.0 265.22 5201.0 267.07 254300.0 267.73 3741.0 268.48 1693.0 269.06 108100.0 272.86 1824.0 276.93 296400.0 277.66 4437.0 279.03 2591000.0 282.98 253900.0 283.57 10300.0 285.03 48830.0 285.54 2678.0 292.43 2815.0 293.02 93760.0 294.96 1234000.0 297.01 4345000.0 303.19 188.0 304.92 1318.0 308.9 213.0 310.95 767700.0 313.0 6642000.0 315.01 11960000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MY PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-9,10-DiHODE (LMFA02000045) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,16-17,19-20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/b4-3-,10-7- INCHIAUX=QRHSEDZBZMZPOA-ZJSQCTGTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MY SCANS=372 54.49 1464.0 55.01 4383.0 56.44 55920.0 57.25 151100.0 58.05 61700.0 58.87 77590.0 63.08 4145.0 67.19 448.0 68.94 15690.0 70.68 25060.0 71.83 4391.0 72.85 61260.0 74.51 6265.0 75.18 11850.0 80.9 21370.0 82.14 2264.0 83.05 74680.0 83.97 3833.0 84.73 34730.0 86.88 12080.0 92.87 16560.0 93.4 450.0 94.51 3561.0 95.11 5497.0 96.91 49660.0 97.44 1246.0 99.15 3335.0 100.43 6170.0 102.03 503.0 103.5 1058.0 105.01 2781.0 107.08 11770.0 107.95 6786.0 108.97 439400.0 111.05 49950.0 112.96 2433.0 113.71 4840.0 114.84 6466.0 116.94 564.0 119.28 10980.0 121.01 1794000.0 121.94 11520.0 122.95 84060.0 125.04 1518000.0 127.04 1641000.0 128.72 17620.0 133.28 7680.0 135.06 19520.0 137.01 396000.0 139.04 1369000.0 141.06 82910.0 142.4 8422.0 142.95 72790.0 146.44 3018.0 147.01 49090.0 148.76 25980.0 149.37 23820.0 150.05 1511.0 150.56 4342.0 151.23 6739.0 152.84 108300.0 153.74 5520.0 154.97 2196000.0 156.95 554100.0 159.25 372.0 164.97 2085000.0 166.57 469.0 167.14 36920.0 168.16 7116.0 168.89 11130.0 169.62 4878.0 170.97 12650000.0 172.94 28090.0 177.08 305900.0 180.91 59880.0 181.72 17280.0 182.92 1041000.0 184.87 375800.0 185.38 38500.0 188.94 21980.0 190.98 15130.0 192.87 13580.0 193.49 11780.0 194.81 18130.0 196.91 108000.0 198.03 4757.0 198.99 2138000.0 200.97 60010000.0 202.96 11300.0 203.46 861.0 204.16 4233.0 204.78 5031.0 207.23 953.0 209.19 27050.0 210.85 9261.0 212.66 34630.0 213.27 12510.0 214.81 37130.0 215.43 5036.0 218.95 13340.0 222.33 840.0 223.5 2774.0 224.54 1204.0 225.74 2839.0 231.07 849700.0 232.61 541.0 233.22 3835.0 238.61 6291.0 239.3 13160.0 241.03 2353.0 245.34 8954.0 246.65 17330.0 247.24 91850.0 249.21 12020.0 252.06 3577.0 253.69 360.0 255.24 2979.0 257.02 63080.0 259.21 10610.0 260.13 7148.0 263.43 1704.0 265.02 42680.0 269.25 327.0 273.15 49560.0 275.02 9438000.0 280.97 12840.0 282.72 4338.0 283.3 1736.0 289.66 980.0 290.88 261300.0 293.03 4406000.0 296.16 2820.0 306.73 5319.0 309.0 808400.0 311.0 30600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000MZ PEPMASS=313.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-DiHOME (LMFA02000229) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- INCHIAUX=XEBKSQSGNGRGDW-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000MZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000MZ SCANS=373 54.29 219.0 55.07 4922.0 56.89 281100.0 57.8 450400.0 58.84 181400.0 60.52 2910.0 61.22 1124.0 66.7 1019.0 68.51 9261.0 69.05 17010.0 70.26 667.0 70.87 71250.0 71.64 3211.0 72.78 189800.0 74.94 16550.0 80.05 4112.0 80.77 13550.0 81.45 1439.0 82.78 103600.0 83.34 10810.0 84.86 21670.0 85.79 1058.0 86.34 2853.0 86.89 47830.0 87.43 855.0 90.41 395.0 90.99 8448.0 93.24 2932.0 94.34 81.0 95.02 24280.0 96.8 163200.0 100.83 6894.0 101.36 337.0 104.51 4150.0 106.05 778.0 106.69 10790.0 107.29 4843.0 108.0 1914.0 108.99 42480.0 110.08 4166.0 110.94 149200.0 112.63 19920.0 113.25 9002.0 118.4 5436.0 118.97 44050.0 121.02 189500.0 123.03 1166000.0 125.0 4394000.0 127.01 4985000.0 128.9 16100.0 129.49 5283.0 130.65 2217.0 131.28 4704.0 131.95 1268.0 133.18 2581.0 134.49 190.0 135.03 56270.0 136.97 1211000.0 139.05 2136000.0 140.99 739600.0 142.95 204800.0 144.94 2203.0 147.0 124900.0 148.81 11750.0 149.91 18300.0 150.45 1333.0 150.98 143900.0 153.0 289200.0 155.0 5783000.0 157.01 1548000.0 159.07 7150.0 161.08 10440.0 162.94 39500.0 164.96 7057000.0 166.96 11420.0 167.5 2571.0 168.2 14190.0 168.9 50030.0 169.43 1289.0 170.95 31620000.0 172.97 67980.0 178.02 4039.0 178.99 47380.0 179.53 7233.0 181.02 141700.0 181.66 10620.0 182.96 2692000.0 185.02 134100.0 185.96 2851.0 187.47 1154.0 191.25 7188.0 193.35 2856.0 193.9 1064.0 194.64 505.0 195.24 978.0 195.82 2002.0 196.93 17140.0 198.97 5599000.0 200.97 167200000.0 202.23 587.0 203.06 4031.0 205.05 56830.0 206.12 4863.0 209.39 208.0 211.23 4863.0 212.74 2817.0 213.3 1594.0 216.99 7480.0 222.37 393.0 223.25 1676.0 228.39 826.0 230.03 141.0 233.09 436300.0 235.0 1305.0 239.18 2441.0 240.63 242.0 241.41 5476.0 242.86 4694.0 243.8 1786.0 244.31 783.0 247.24 645.0 248.41 2332.0 248.98 68730.0 249.66 1148.0 251.04 168000.0 255.09 6346.0 256.91 13660.0 257.53 1467.0 258.54 12110.0 259.11 215100.0 260.74 3655.0 261.35 1233.0 265.11 6062.0 267.05 84440.0 268.47 2014.0 269.14 6163.0 275.0 209500.0 277.03 34070000.0 283.05 20230.0 290.79 5110.0 291.62 720.0 292.97 247000.0 295.01 32770000.0 308.98 4685.0 310.99 3280000.0 313.03 202400000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N0 PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MKYUCBXUUSZMQB-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N0 SCANS=374 56.83 38770.0 57.4 3235.0 58.06 1406.0 58.6 40170.0 59.17 973.0 67.2 6205.0 68.74 16.0 71.01 25150.0 71.56 2697.0 72.85 12630.0 74.94 4391.0 79.63 2000.0 81.14 15390.0 82.77 125500.0 84.82 312300.0 85.93 2144.0 93.67 1738.0 94.77 123400.0 96.9 808800.0 98.56 12880.0 102.89 2547.0 104.78 2485.0 106.45 7723.0 107.29 7545.0 108.76 32720.0 109.47 17190.0 110.58 50530.0 111.2 12480.0 111.9 3198.0 113.09 6351.0 114.74 5925.0 115.27 7954.0 116.8 4627.0 119.17 3715.0 120.89 13150.0 122.89 77540.0 123.43 3179.0 124.88 146700.0 126.97 219700.0 128.86 6626.0 132.56 1120.0 133.1 2767.0 133.71 2639.0 135.0 9876.0 136.51 8354.0 137.14 44310.0 139.19 1917.0 141.12 31150.0 147.18 8227.0 148.71 30500.0 149.31 2889.0 149.97 866.0 150.84 1810.0 152.88 23030.0 153.84 1386.0 154.98 379500.0 156.93 5590.0 158.57 3895.0 159.3 8824.0 160.96 21010.0 162.95 55060.0 165.01 399300.0 166.43 19560.0 167.14 169200.0 168.0 508.0 168.65 3477.0 170.97 1696000.0 172.74 7300.0 174.25 2422.0 175.03 35830.0 175.9 4593.0 176.98 338800.0 178.86 62600.0 180.72 60510.0 181.32 19940.0 182.07 3851.0 182.98 827600.0 185.0 437500.0 190.18 3146.0 191.19 15380.0 192.99 355200.0 195.15 62960.0 197.02 179800.0 199.04 109800.0 200.84 17220.0 201.38 9769.0 202.88 166200.0 203.55 3468.0 204.84 7207.0 205.74 2773.0 207.33 391.0 208.99 651400.0 211.0 6672000.0 213.05 6812.0 215.21 1991.0 217.37 2856.0 219.22 1075.0 220.96 1413000.0 222.91 28410.0 224.45 87.0 225.25 4834.0 226.88 138900.0 229.0 6475000.0 230.9 4128.0 232.51 420.0 234.6 4719.0 236.58 5368.0 239.04 963500.0 241.44 720.0 242.35 1484.0 244.73 6311.0 247.09 240200.0 253.17 5682.0 255.15 7926.0 255.88 5608.0 256.78 10570.0 257.44 34660.0 258.13 85910.0 262.67 9781.0 263.91 2369.0 264.77 13560.0 265.92 1186.0 267.98 1733.0 272.96 167000.0 273.53 6758.0 279.38 1114.0 280.98 11830.0 286.45 3286.0 288.95 34650.0 289.5 3708.0 290.99 1890000.0 297.11 4373.0 299.06 22200.0 307.26 9571.0 309.01 488500.0 319.03 1202.0 324.71 4331.0 327.0 27830000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N1 PEPMASS=329.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,12,13-TriHOME (LMFA02000014) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MDIUMSLCYIJBQC-MVFSOIOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N1 SCANS=375 54.55 1621.0 56.57 104500.0 58.69 6143.0 68.87 26390.0 71.14 14300.0 80.73 4160.0 82.75 33940.0 84.68 32400.0 85.6 817.0 87.09 5568.0 88.71 11400.0 95.01 332.0 95.92 4400.0 96.5 7930.0 97.05 64620.0 98.88 981800.0 110.06 3785.0 110.69 5040.0 115.03 13060.0 120.83 24570.0 124.99 352500.0 126.97 430500.0 128.99 191500.0 136.79 8314.0 138.83 24520.0 139.45 12390.0 141.56 9543.0 142.85 13050.0 148.77 18310.0 150.79 24340.0 153.04 6567.0 154.99 369600.0 160.46 1682.0 162.57 1175.0 163.32 34270.0 165.04 185900.0 167.08 393000.0 169.33 9594.0 170.9 590900.0 174.91 51630.0 175.42 10700.0 180.87 46350.0 182.94 2028000.0 184.91 160400.0 188.68 10920.0 192.97 643500.0 194.8 10280.0 196.94 84640.0 198.54 33010.0 199.07 171700.0 201.02 34740.0 208.94 514200.0 211.02 14970000.0 216.36 550.0 221.38 2526.0 225.31 753.0 226.69 61380.0 227.22 20900.0 229.02 14550000.0 237.57 5852.0 238.7 6088.0 239.28 3731.0 245.13 4043.0 249.03 45660.0 257.51 3711.0 258.38 1040.0 259.37 4661.0 265.34 11750.0 273.5 4685.0 275.37 13990.0 283.03 8029.0 283.57 5946.0 289.53 4550.0 290.57 13550.0 291.19 35360.0 293.0 1146000.0 298.9 8143.0 299.52 5628.0 301.14 4560.0 308.85 81590.0 309.44 56920.0 310.98 930000.0 327.06 85400.0 329.0 63470000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N2 PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Furocarpic acid (LMFA01150001) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCc1ccc(CCCCCCCC(=O)O)o1 INCHI=InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20) INCHIAUX=SZNVIDWMWMWUCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N2 SCANS=377 54.88 1007.0 56.8 53500.0 58.62 3248.0 59.19 4984.0 60.09 369.0 64.94 4849.0 66.48 2424.0 67.04 6418.0 70.67 1751.0 71.17 1416.0 74.97 2076.0 78.2 939.0 80.44 1582.0 82.95 3942.0 92.39 130.0 94.91 7559.0 98.51 2488.0 99.09 5638.0 101.03 3401.0 102.78 2994.0 104.64 4589.0 106.02 2180.0 106.71 3449.0 108.72 17030.0 109.39 6673.0 110.62 675.0 111.28 4764.0 114.18 1271.0 115.09 2538.0 121.06 11240.0 122.96 18650.0 124.93 74970.0 127.02 285400.0 129.28 503.0 130.58 2604.0 133.19 799.0 134.35 1758.0 134.95 2295.0 135.65 2090.0 136.93 5141.0 138.37 2504.0 141.07 16110.0 142.38 655.0 143.14 4058.0 146.73 2332.0 149.06 30310.0 150.93 13250.0 152.45 969.0 153.07 76110.0 155.15 5922.0 156.52 3641.0 160.01 233.0 160.67 2514.0 162.94 87890.0 163.73 13790.0 164.28 1048.0 166.86 4496.0 170.87 441.0 175.03 1581.0 175.94 1260.0 176.85 16790.0 178.43 2829.0 180.86 23760.0 181.47 3294.0 182.78 1686.0 184.91 130600.0 185.6 4675.0 189.58 3844.0 191.17 1248.0 195.23 812.0 203.33 654.0 203.91 1112.0 204.97 3613.0 206.66 1901.0 207.2 1868.0 209.35 3957.0 219.15 796.0 223.2 716.0 224.92 4196.0 230.99 15290.0 235.61 741.0 237.13 854.0 246.61 1116.0 247.15 4401.0 248.99 21940.0 252.47 2187.0 253.1 9503.0 256.85 418.0 257.4 9361.0 265.39 5163.0 268.18 222.0 272.6 3871.0 273.42 6551.0 274.51 2006.0 275.08 17390.0 293.0 2810000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N3 PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-F1t-PhytoP (LMFA02030012) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=GKBLNJXQDMHILB-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N3 SCANS=378 54.93 1865.0 56.99 790.0 58.7 11790.0 66.74 319.0 69.25 1882.0 70.85 47320.0 79.26 4514.0 80.58 5068.0 84.94 2747.0 92.94 46800.0 93.46 2691.0 94.7 3442.0 96.73 43330.0 97.33 2199.0 98.56 2858.0 100.5 3361.0 105.69 4961.0 106.65 12620.0 107.19 7533.0 108.09 8927.0 108.93 36510.0 110.92 327300.0 116.8 6033.0 118.99 1241000.0 121.01 60730.0 122.96 11910.0 125.01 53630.0 127.34 291.0 132.4 4855.0 133.01 5454.0 134.54 2717.0 135.08 16420.0 136.96 941800.0 140.12 6404.0 141.12 20310.0 147.16 5915.0 148.94 1779.0 152.93 19430.0 155.24 2520.0 157.3 7125.0 160.99 2778.0 162.81 3609.0 163.34 15000.0 165.73 1113.0 166.96 15390.0 170.98 7356000.0 174.77 12540.0 175.65 1583.0 176.96 1263.0 178.45 2085.0 180.57 27640.0 181.33 41100.0 182.32 478.0 184.96 101600.0 187.33 14520.0 188.86 3562.0 191.45 2034.0 192.96 68190.0 194.08 3035.0 197.15 11680.0 200.78 4983.0 203.38 12910.0 204.91 1549.0 208.61 4667.0 209.39 1833.0 212.89 2068.0 217.95 3023.0 218.56 12570.0 219.25 10490.0 220.68 44280.0 221.43 23160.0 227.07 5031.0 229.11 149100.0 231.12 6440.0 232.78 10810.0 235.0 86580.0 237.03 485800.0 238.95 10060.0 244.89 17510.0 245.52 4486.0 247.03 581700.0 249.47 202.0 253.06 15190.0 254.97 103700.0 260.94 11070.0 262.99 196400.0 264.99 2855000.0 272.96 6814000.0 274.11 10110.0 275.43 4181.0 278.51 5361.0 280.77 12400.0 282.97 7583000.0 289.11 29610.0 290.96 2866000.0 304.39 2686.0 308.97 5106000.0 324.68 5488.0 327.0 27320000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N4 PEPMASS=299.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=DL-9-hydroxy stearic acid (LMFA02000127) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCCC(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) INCHIAUX=RKHXDCVAPIMDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N4 SCANS=379 55.14 2566.0 56.87 8855.0 66.86 1732.0 69.24 332.0 70.76 437.0 71.54 244.0 80.21 1775.0 80.84 153.0 82.33 1866.0 83.92 411.0 84.78 1079.0 86.74 6699.0 88.63 115.0 91.08 2499.0 96.73 6458.0 98.2 249.0 99.06 2191.0 100.13 763.0 107.14 2130.0 109.34 885.0 113.36 594.0 115.29 323.0 122.48 1000.0 123.19 262.0 127.0 484600.0 131.26 1041.0 133.16 2261.0 138.5 924.0 140.81 13510.0 141.45 1228.0 143.24 15960.0 144.7 3640.0 152.97 38950.0 155.01 633600.0 158.88 824.0 160.52 583.0 161.08 1464.0 164.45 223.0 166.49 2287.0 168.45 3091.0 169.01 93900.0 171.07 19810.0 174.35 1239.0 180.47 666.0 181.21 184.0 183.66 1200.0 192.29 271.0 193.18 2329.0 201.11 3433.0 202.75 4372.0 204.41 3054.0 207.13 1741.0 210.54 3564.0 220.43 2842.0 223.38 1498.0 224.97 11970.0 241.43 1436.0 251.17 23530.0 253.07 1317000.0 258.42 1152.0 262.98 7393.0 266.33 1220.0 278.3 374.0 281.05 1677000.0 282.91 4063.0 297.05 935700.0 299.05 89890000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N5 PEPMASS=297.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Isoricinoleic Acid (LMFA02000149) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CCC(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6- INCHIAUX=BNZYDQIAPCVNAT-VURMDHGXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N5 SCANS=380 55.2 1321.0 56.79 29120.0 58.67 2334.0 59.3 1593.0 66.9 1581.0 70.82 2412.0 72.89 319.0 80.83 953.0 82.92 4078.0 93.02 1296.0 94.35 1714.0 94.91 2870.0 97.01 501.0 98.65 5948.0 99.26 3733.0 100.11 4678.0 105.03 5678.0 108.93 6666.0 111.41 1311.0 111.97 928.0 115.48 542.0 117.11 6667.0 120.84 2472.0 122.9 11820.0 124.93 154100.0 126.95 587800.0 129.95 338.0 133.28 450.0 137.13 872.0 138.86 9479.0 139.37 2512.0 140.99 333200.0 143.54 1527.0 144.96 6402.0 147.31 1848.0 148.86 2959.0 150.63 538.0 153.03 542500.0 154.63 3300.0 158.5 3051.0 166.4 480.0 167.05 34480.0 167.95 7744.0 169.01 714400.0 170.95 6299000.0 175.2 9202.0 177.73 3490.0 178.66 4446.0 179.51 1622.0 180.43 2283.0 180.94 47570.0 181.61 683.0 182.36 4318.0 185.07 6837.0 201.29 1063.0 205.28 1157.0 209.45 823.0 215.91 2064.0 218.76 2567.0 220.56 2036.0 221.96 3224.0 222.59 757.0 223.24 13010.0 223.99 1286.0 225.13 42980.0 225.69 2459.0 226.87 2106.0 231.45 2059.0 238.46 2100.0 239.1 1429.0 240.31 1355.0 241.01 1010.0 242.98 1831.0 249.46 1051.0 251.04 205500.0 252.12 841.0 254.89 361.0 256.43 7363.0 260.6 6793.0 261.19 25210.0 263.16 1112.0 264.45 545.0 269.23 1169.0 279.04 2095000.0 295.01 1657000.0 297.03 114000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N6 PEPMASS=289.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HOPE (LMFA02000481) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC(=O)O INCHI=InChI=1S/C18H26O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8-14,17,19H,2,5,7,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,12-9-,13-10-,14-11+ INCHIAUX=NUQJPUFCNBWFDN-CSJNWEMSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N6 SCANS=381 56.33 7441.0 56.95 3132.0 58.95 758.0 61.6 435.0 64.88 1325.0 66.5 8659.0 67.3 407.0 68.37 1156.0 68.93 65390.0 70.62 305.0 80.94 17550.0 81.52 2751.0 83.34 1363.0 84.23 393.0 84.9 13820.0 87.11 2858.0 90.69 1324.0 91.32 4903.0 93.03 28790.0 94.89 117100.0 95.48 5681.0 96.66 9292.0 97.19 191.0 103.28 1586.0 104.56 5675.0 105.07 223.0 106.76 26000.0 107.6 2471.0 108.54 1879.0 109.44 1049.0 110.66 880.0 111.3 1230.0 112.33 203.0 112.85 3780.0 116.82 385.0 118.55 3379.0 119.2 8257.0 121.01 2449000.0 122.83 91310.0 123.37 6972.0 124.88 3933.0 128.89 7236.0 130.67 10300.0 132.84 9675.0 133.88 933.0 134.43 5921.0 135.06 70470.0 136.85 2988.0 137.68 6041.0 138.98 919100.0 140.78 7005.0 142.46 995.0 142.99 19080.0 144.89 13160.0 146.06 617.0 146.96 20470.0 148.96 445000.0 149.99 574900.0 151.15 50400.0 155.96 172.0 158.92 1073.0 159.46 3996.0 161.62 1537.0 162.88 8985.0 163.44 920.0 165.36 983.0 166.36 930.0 166.91 164600.0 167.43 2478.0 169.21 607.0 173.03 380900.0 174.86 38170.0 175.52 6626.0 176.45 2111.0 177.33 650.0 183.2 1828.0 184.11 4602.0 184.63 2336.0 187.51 3400.0 189.09 55120.0 189.75 836.0 190.98 83440.0 191.53 5202.0 193.06 1625.0 195.45 2564.0 197.38 3190.0 198.92 7862.0 199.9 206.0 202.14 336.0 202.98 8085.0 203.6 1749.0 208.34 877.0 208.95 574.0 217.24 7911.0 219.41 1276.0 220.34 1243.0 227.06 888900.0 234.79 3695.0 238.5 2460.0 240.6 1280.0 242.87 4001.0 245.07 528900.0 248.39 1748.0 250.32 1380.0 259.04 191.0 261.01 4478.0 261.53 1703.0 270.86 86060.0 271.42 13670.0 273.81 2988.0 288.97 967200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N7 PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HOTE (LMFA02000482) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8-9,11-12,14,17,19H,2,5,7,10,13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,12-9-,14-11+ INCHIAUX=YHIIBURURBVQIG-WYOMFYCUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N7 SCANS=382 54.95 1071.0 56.78 22060.0 58.29 3116.0 58.8 52820.0 64.75 1612.0 66.95 9267.0 68.85 14450.0 70.87 19560.0 72.47 1472.0 80.75 11050.0 82.92 43830.0 84.45 2867.0 85.31 3249.0 87.02 4468.0 90.52 5245.0 91.29 2027.0 92.87 31090.0 93.41 1088.0 94.63 14410.0 95.28 5008.0 96.18 2651.0 96.7 25310.0 97.39 2163.0 98.62 3423.0 100.6 635.0 102.71 2248.0 103.75 6656.0 104.89 14470.0 106.1 3922.0 107.16 12620.0 108.89 17560.0 113.07 14540.0 114.83 9105.0 116.96 17260.0 118.47 773.0 121.0 1734000.0 123.01 184800.0 124.97 359100.0 126.59 1502.0 127.17 462.0 128.55 2227.0 131.55 1791.0 133.12 19680.0 135.25 42540.0 136.92 22340.0 137.47 6189.0 138.87 14120.0 139.44 4436.0 140.97 739300.0 146.67 3819.0 147.28 23260.0 149.03 98400.0 150.2 110000.0 151.16 29800.0 152.09 755.0 159.27 1488.0 160.81 13860.0 161.54 1149.0 162.42 6776.0 163.07 15460.0 163.68 2086.0 164.4 1230.0 164.98 69390.0 165.61 6766.0 168.94 2653000.0 172.52 578.0 173.2 10980.0 175.02 330700.0 176.21 439.0 176.94 28080.0 177.58 1241.0 180.52 2084.0 181.28 1927.0 182.02 3573.0 183.21 3276.0 185.06 14150.0 185.62 1522.0 188.68 8983.0 189.21 1571.0 189.96 1984.0 191.16 16070.0 192.05 1641.0 192.98 107100.0 195.01 54170.0 197.09 11000.0 199.41 1347.0 201.02 32440.0 202.24 1912.0 204.06 1434.0 213.04 2342.0 213.55 1317.0 216.74 4747.0 217.45 4546.0 222.38 1919.0 224.68 688.0 229.06 1006000.0 232.57 1154.0 234.8 1566.0 235.52 1484.0 236.59 5057.0 237.21 3191.0 245.04 15380.0 247.08 124200.0 254.95 38410.0 255.54 728.0 260.96 3413.0 261.47 247.0 263.04 34660.0 263.58 1962.0 272.99 656400.0 275.97 1072.0 289.35 1858.0 291.03 435600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N8 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-16-F1t-PhytoP (LMFA02030010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=RQXBHXSBLSHCPO-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N8 SCANS=383 222.9071 41667.0 225.1156 526670.0 233.0117 163330.0 237.122 140000.0 247.1255 128330.0 251.1324 295000.0 263.1357 106670.0 265.1586 1106700.0 273.1 281670.0 283.1636 1956700.0 291.1887 296670.0 309.2419 95000.0 327.1512 506670.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000N9 PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S-HOTrE (LMFA02000024) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIAUX=RIGGEAZDTKMXSI-MEBVTJQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000N9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000N9 SCANS=384 56.33 642.0 56.89 28410.0 57.64 2511.0 58.8 328400.0 60.27 1132.0 62.84 1066.0 66.96 23860.0 68.63 6979.0 69.36 2829.0 70.87 50440.0 72.98 2859.0 78.59 7907.0 80.15 546.0 80.89 24010.0 82.88 99590.0 84.62 6619.0 85.19 5294.0 85.96 4729.0 86.83 17310.0 90.76 11310.0 92.43 6078.0 92.95 61910.0 94.42 704.0 95.01 44260.0 96.53 31220.0 97.09 56450.0 98.55 1828.0 100.64 6030.0 101.32 10810.0 102.78 1656.0 105.04 19560.0 105.93 4319.0 106.76 9937.0 107.43 20240.0 108.87 37140.0 112.23 1862.0 112.93 13490.0 114.07 10280.0 116.79 587.0 118.84 228.0 119.45 3685.0 121.01 9739000.0 122.97 107800.0 125.0 358300.0 127.02 155300.0 128.71 4382.0 130.97 3752.0 133.12 18140.0 134.57 8009.0 135.09 33620.0 137.11 34030.0 138.89 18650.0 140.47 6377.0 141.06 173400.0 142.51 94.0 143.22 2542.0 146.95 21160.0 148.14 1401.0 148.98 228500.0 150.34 11500.0 151.02 60210.0 152.2 1142.0 153.09 99730.0 153.83 4059.0 154.89 60450.0 157.21 3969.0 158.81 3664.0 160.96 8602.0 161.57 1812.0 162.87 100400.0 164.88 4807.0 165.6 5861.0 166.82 30530.0 167.36 1137.0 167.97 13020.0 168.9 62830.0 169.46 6897.0 170.95 24270000.0 172.92 19330.0 173.76 2765.0 175.14 21720.0 177.01 1483000.0 180.32 15030.0 181.83 13350.0 182.87 41860.0 183.53 3133.0 184.96 2139000.0 186.56 2142.0 187.12 207.0 187.63 2366.0 189.04 65370.0 190.86 20650.0 194.47 1120.0 195.7 2671.0 196.98 512000.0 199.06 408.0 201.0 19670.0 202.46 9451.0 203.08 117200.0 205.02 30230.0 207.23 8058.0 208.76 32860.0 211.03 23600.0 212.85 5841.0 213.39 3671.0 215.33 9644.0 217.67 9166.0 218.56 15050.0 219.12 80760.0 221.7 4406.0 223.2 11220.0 225.12 1676.0 231.09 3368000.0 234.56 2486.0 235.28 1017.0 237.96 1915.0 239.17 50530.0 241.08 3566.0 245.45 2638.0 248.57 6571.0 251.04 5658.0 255.02 15340.0 255.55 2757.0 257.04 345000.0 258.99 22170.0 259.71 429.0 263.22 7677.0 264.65 12310.0 265.25 47150.0 270.6 755.0 273.01 140700.0 275.01 23490000.0 277.01 2862.0 288.44 564.0 289.2 2231.0 290.98 48130.0 293.0 7476000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NA PEPMASS=311.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-hydroxy-12,13-epoxy-10-octadecenoic acid (LMFA02000158) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1/C=C/C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+ INCHIAUX=WCCLYKMJXGYGEN-BUHFOSPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NA SCANS=385 58.54 2635.0 59.08 2723.0 62.42 158.0 66.42 2472.0 68.99 2076.0 70.91 8224.0 74.34 763.0 80.34 1598.0 81.09 1113.0 82.42 930.0 82.99 15880.0 83.66 768.0 84.43 81.0 85.29 2425.0 86.38 235.0 87.04 3307.0 90.61 154.0 94.98 1188.0 96.82 14800.0 97.37 88.0 98.84 23590.0 99.42 328.0 102.53 137.0 110.81 3116.0 112.81 9396.0 113.38 10590.0 116.0 1811.0 120.92 34840.0 121.47 3362.0 124.43 418.0 124.93 18820.0 125.5 3354.0 127.69 258.0 129.28 98.0 138.97 42510.0 139.57 78.0 141.33 1906.0 142.66 885.0 144.88 10380.0 148.98 11250.0 150.25 450.0 151.06 5155.0 152.98 8145.0 155.64 2856.0 160.48 1213.0 162.95 15350.0 164.41 828.0 165.03 38620.0 165.58 666.0 166.82 23730.0 168.58 4882.0 170.95 277600.0 174.93 7124.0 176.88 6924.0 179.32 1730.0 180.02 356.0 181.62 4999.0 183.48 5553.0 184.32 256.0 185.05 24020.0 190.54 6369.0 192.95 174700.0 193.64 946.0 197.95 1183.0 199.15 2507.0 200.44 1171.0 205.4 749.0 208.9 53470.0 211.11 84970.0 214.99 1850.0 215.61 115.0 217.01 324.0 219.52 2592.0 223.8 1098.0 224.88 1573.0 226.14 1065.0 227.47 2920.0 228.34 688.0 230.4 388.0 236.73 890.0 238.67 948.0 239.22 2270.0 241.34 357.0 242.28 1024.0 247.4 119.0 248.02 4.0 249.15 26960.0 249.73 1139.0 254.0 235.0 257.26 1336.0 262.45 604.0 265.29 479.0 265.87 725.0 267.38 962.0 268.79 1855.0 271.42 271.0 273.28 1148.0 274.49 7257.0 275.17 14950.0 278.68 584.0 281.01 524.0 288.92 3876.0 292.98 699300.0 294.78 568.0 295.68 2025.0 302.53 924.0 311.03 324900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NB PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-OxoODE (LMFA02000274) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIAUX=LUZSWWYKKLTDHU-ZJHFMPGASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NB SCANS=386 54.58 5300.0 56.86 289200.0 58.21 5342.0 66.63 10870.0 67.33 304.0 68.83 39060.0 70.89 55520.0 79.51 8037.0 80.12 57240.0 80.93 15460.0 81.56 2632.0 82.25 4395.0 82.84 75520.0 84.84 4190.0 86.66 3876.0 91.34 2276.0 92.38 1760.0 92.94 47710.0 93.48 2700.0 94.88 193300.0 96.87 923800.0 98.86 21300.0 100.68 2563.0 105.2 16650.0 106.02 56270.0 106.95 15690.0 108.59 14210.0 109.16 5759.0 110.98 23680.0 114.26 346.0 120.98 192900.0 122.99 719800.0 125.0 2052000.0 126.46 3525.0 127.02 81980.0 130.98 1099.0 134.98 19340.0 136.63 263.0 139.0 111100.0 139.52 3813.0 141.05 697300.0 147.23 1654.0 148.03 3748.0 149.02 1120000.0 149.91 1810.0 150.49 15900.0 151.01 182200.0 153.04 33160.0 159.08 9715.0 161.36 2396.0 162.85 16650.0 164.95 119300.0 167.01 251000.0 169.03 15490.0 171.05 27050.0 175.09 5765.0 175.86 4091.0 176.9 65690.0 177.58 10860.0 178.5 15290.0 179.11 10780.0 180.86 9509.0 184.95 4930000.0 186.03 2616.0 186.61 2114.0 187.4 10180.0 189.69 1326.0 196.97 1519000.0 199.03 549.0 203.62 10960.0 204.28 1429.0 206.59 861.0 207.27 4224.0 208.98 89150.0 210.87 53860.0 218.45 11520.0 223.03 29670.0 227.34 1824.0 228.7 717.0 229.21 1229.0 230.95 31540.0 232.55 4950.0 233.15 2381.0 234.53 2092.0 237.02 1315.0 244.99 2864.0 246.93 25340.0 248.61 17730.0 249.23 134700.0 251.12 13490.0 255.12 1526.0 256.88 30090.0 272.66 1828.0 275.04 135000.0 276.54 1662.0 290.57 1190.0 293.01 4451000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NC PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-KOT (LMFA02000371) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ INCHIAUX=ACHDMUPTZYZIGR-CUHSZNQNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NC SCANS=387 51.1 976.0 53.33 594.0 54.36 4868.0 54.92 1816.0 56.74 370700.0 57.93 2154.0 58.83 17340.0 64.43 2127.0 65.17 6809.0 66.89 91620.0 68.8 86140.0 70.94 53830.0 72.88 1387.0 76.49 36.0 77.17 3803.0 78.65 936.0 79.24 14800.0 79.96 84900.0 80.85 21540.0 81.81 1349.0 82.83 145800.0 84.7 6571.0 85.4 282.0 86.53 5422.0 90.93 6154.0 92.89 265900.0 94.89 116700.0 96.88 1189000.0 104.55 4849.0 105.15 49560.0 105.96 18630.0 106.83 26860.0 107.46 940.0 109.11 36810.0 110.84 38090.0 111.41 2660.0 112.84 39930.0 113.85 2967.0 114.74 8991.0 118.41 3594.0 118.93 151100.0 119.76 15030.0 120.99 4600000.0 122.07 2582.0 122.99 704200.0 124.95 1745000.0 126.38 18040.0 126.98 111400.0 129.16 2646.0 130.17 2971.0 130.69 775.0 131.38 8689.0 133.2 13940.0 135.45 13060.0 136.54 2360.0 137.05 3354.0 139.08 70360.0 141.02 365400.0 142.54 544.0 143.87 5024.0 144.73 7995.0 145.33 1927.0 146.96 256500.0 148.1 12820.0 149.01 66950.0 150.33 4348.0 150.92 49290.0 152.41 2271.0 153.0 34630.0 156.73 1230.0 158.59 975.0 159.18 10370.0 161.76 16860.0 162.98 222400.0 164.47 19780.0 165.09 134500.0 168.21 305.0 168.98 18220.0 169.68 4445.0 170.33 600.0 170.92 63010.0 171.51 10870.0 173.49 1610.0 175.47 4980.0 176.97 79510.0 177.58 402.0 178.65 12230.0 179.21 45480.0 182.67 12790.0 183.4 15370.0 184.96 3593000.0 187.66 3397.0 189.03 244.0 190.86 41440.0 192.42 1782.0 193.01 55980.0 193.95 2302.0 194.96 11630.0 196.99 953200.0 199.14 12790.0 200.73 3043.0 203.05 14050.0 203.95 9534.0 204.9 4085.0 208.95 210700.0 209.53 4901.0 211.02 435400.0 212.26 2208.0 212.87 23190.0 213.54 4162.0 216.53 848.0 217.17 21980.0 218.54 1160.0 219.07 24060.0 223.0 188000.0 229.09 39670.0 230.99 21480.0 234.61 12750.0 235.41 9964.0 236.49 5699.0 237.23 8815.0 242.87 2180.0 245.03 20720.0 247.03 109000.0 248.61 2282.0 249.2 8956.0 251.38 2610.0 252.93 12340.0 255.0 20390.0 257.02 1316.0 260.71 4638.0 261.22 1143.0 262.54 1194.0 263.19 3614.0 263.94 1526.0 273.05 59750.0 275.06 18000.0 288.94 50030.0 291.02 545500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ND PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent16-(R,S)-13-epi-ST-delta14-9-PhytoF (LMFA02040133) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/[C@H](O)[C@H]1C[C@H](O)[C@@H](CCCCCCCC(=O)O)O1 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=XSSRKBRTVPNAMX-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ND USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ND SCANS=388 56.77 26620.0 57.87 21920.0 58.91 13220.0 69.13 2856.0 71.09 21180.0 72.36 3539.0 73.0 53820.0 76.7 2827.0 80.56 9854.0 81.3 4801.0 82.86 58880.0 84.66 12710.0 85.31 960.0 85.83 553.0 86.81 14510.0 87.4 995.0 92.79 7635.0 94.93 66640.0 96.79 61840.0 98.52 31180.0 99.12 99800.0 105.94 8040.0 107.02 16700.0 108.94 109200.0 110.11 24050.0 111.1 45630.0 112.12 7154.0 113.06 23360.0 114.54 24270.0 115.26 5359.0 119.37 12300.0 119.95 954.0 120.71 33670.0 121.49 3346.0 123.01 622900.0 123.97 20890.0 124.86 246500.0 125.56 35640.0 126.64 19880.0 127.19 265000.0 128.85 64570.0 134.53 10540.0 135.12 116400.0 136.56 4224.0 137.06 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2265.0 248.99 128100.0 250.98 35300.0 251.54 10450.0 252.1 2221.0 253.08 7345.0 255.52 2957.0 256.5 755.0 257.14 37170.0 259.53 2507.0 263.1 23450.0 267.0 106200.0 268.99 14740.0 270.96 15400.0 276.55 7020.0 278.8 9372.0 279.68 9849.0 283.27 11350.0 284.54 20000.0 285.12 6081.0 286.55 14770.0 287.16 17930.0 289.02 454900.0 293.44 3947.0 296.96 12220.0 303.25 3509.0 304.54 35900.0 306.66 60900.0 307.26 100900.0 325.01 1716000.0 340.97 75470.0 343.02 84270000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NE PEPMASS=343.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(9R,12S,15S)-d10-13-PhytoF[13R,16R] (LMFA02040017) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1O[C@@H]([C@@H](O)/C=C/[C@H](O)CCCCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15+,16-,17-/m1/s1 INCHIAUX=LWIIWULNZCFOCA-KUPMKIAMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NE SCANS=391 55.1 2888.0 56.47 18710.0 57.07 42850.0 58.43 10460.0 58.99 46760.0 64.92 8427.0 68.74 2080.0 69.26 5272.0 71.02 28200.0 80.63 979.0 82.54 5589.0 83.06 84910.0 84.83 98940.0 85.41 10590.0 86.92 695300.0 93.18 40240.0 94.36 17100.0 95.0 18590.0 96.79 80680.0 97.35 12360.0 99.0 83720.0 101.07 3812.0 103.06 4004.0 108.44 9134.0 109.02 73200.0 110.04 4153.0 110.77 49350.0 111.39 20780.0 112.19 9283.0 112.85 43750.0 113.89 11680.0 114.71 6416.0 115.28 11060.0 116.79 5132.0 120.34 4544.0 120.93 24810.0 122.46 3255.0 123.07 58770.0 123.91 8090.0 124.94 244700.0 125.5 5193.0 126.81 20790.0 127.42 1775.0 132.54 7053.0 134.9 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156800.0 237.05 4833000.0 238.14 3619.0 239.13 75060.0 240.93 22720.0 241.47 7488.0 242.96 38060.0 244.82 78710.0 245.39 45840.0 247.0 38870.0 249.02 404100.0 249.55 25900.0 251.26 22660.0 252.52 6088.0 253.08 61060.0 255.04 850100.0 257.17 17300.0 258.72 27920.0 259.41 12750.0 260.34 3417.0 261.01 9771.0 262.72 17550.0 263.41 12280.0 264.93 28570.0 267.09 135400.0 271.08 47070.0 272.93 6502.0 274.92 5973.0 279.0 22600.0 279.52 3089.0 282.85 21480.0 286.64 86780.0 287.31 41640.0 289.06 324800.0 289.66 6735.0 293.73 6976.0 295.59 1795.0 296.14 6455.0 296.89 10670.0 299.1 28390.0 305.01 33500.0 307.02 265900.0 323.06 38040.0 324.95 1653000.0 334.88 2317.0 340.81 50720.0 343.01 93970000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NF PEPMASS=325.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-9-D1t-PhytoP (LMFA02030031) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-15,17,19,21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,17-/m1/s1 INCHIAUX=GEVZHBGQVSRMPD-FTTRANEHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NF SCANS=392 58.53 277.0 80.27 4204.0 84.9 13880.0 98.96 1111.0 105.65 3429.0 108.43 7358.0 108.99 48360.0 120.56 993.0 121.16 16600.0 123.0 190400.0 124.87 6459.0 127.27 2500.0 129.2 1803.0 130.82 5272.0 134.97 1619000.0 137.41 1943.0 145.06 5232.0 146.2 2234.0 147.14 6414.0 148.96 23180.0 150.61 10160.0 152.48 5556.0 153.18 55530.0 157.03 5515.0 159.72 3914.0 161.24 1266.0 164.87 25160.0 165.57 359.0 166.47 1947.0 167.0 6940.0 170.93 3847000.0 174.77 6472.0 176.56 5190.0 178.94 3211.0 180.44 197.0 180.97 8516.0 184.97 553900.0 190.9 15130.0 195.11 5830.0 197.0 141500.0 198.84 284.0 203.11 1765.0 204.54 1124.0 208.82 33990.0 210.77 1264.0 211.37 2046.0 219.17 3033.0 220.83 49640.0 221.44 14080.0 223.01 1887.0 229.91 1282.0 230.98 2601.0 232.96 2800.0 234.76 4600.0 235.35 500.0 236.21 3562.0 237.03 6449.0 240.29 1053.0 245.05 198800.0 247.06 5439.0 255.04 1266.0 258.55 3066.0 261.02 38560.0 262.19 10710.0 262.98 2961.0 265.62 3193.0 270.44 1097.0 270.96 52600.0 272.71 11350.0 273.34 2245.0 278.92 7973.0 283.75 1539.0 285.19 2589.0 286.87 5455.0 288.96 36230000.0 305.38 4577.0 306.95 13870000.0 324.96 7449000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NG PEPMASS=309.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=15 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12(13)-Epoxy-9-oxo-OME (LMFA02000247) [M-H]- PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1/C=C/C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+ INCHIAUX=RCMABBHQYMBYKV-BUHFOSPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NG SCANS=393 54.58 18680.0 55.24 3450.0 56.78 27430.0 58.31 1370.0 58.84 55530.0 66.84 31190.0 70.39 4080.0 71.02 23620.0 73.08 3373.0 79.64 17840.0 80.35 24050.0 80.95 122200.0 82.88 820800.0 84.7 22460.0 85.22 3871.0 86.97 2867.0 88.72 1528.0 93.22 13820.0 94.88 98270.0 95.58 1737.0 96.31 15700.0 96.93 132500.0 98.0 27690.0 99.01 24280.0 101.29 4146.0 105.66 7016.0 106.3 3655.0 106.95 13230.0 108.34 1487.0 108.96 60160.0 109.65 5933.0 110.71 87010.0 111.33 27320.0 111.96 851.0 112.95 55630.0 114.51 8050.0 119.21 2766.0 120.57 4354.0 121.21 7833.0 122.96 191800.0 124.95 849100.0 127.15 155600.0 128.27 3104.0 129.03 51750.0 134.23 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31120.0 228.47 6212.0 229.06 48940.0 231.15 19050.0 234.51 2780.0 235.1 10480.0 237.29 18280.0 239.06 1601.0 241.02 536.0 242.41 4408.0 244.95 39040.0 247.05 3561000.0 249.69 9208.0 253.23 1230.0 254.72 21900.0 255.28 51680.0 258.13 4626.0 260.51 7662.0 263.04 80790.0 265.02 725100.0 267.11 13100.0 270.53 2699.0 271.07 9897.0 273.03 1445000.0 279.5 3039.0 281.01 425900.0 282.55 2799.0 289.4 3129.0 290.97 19190000.0 298.76 1597.0 306.73 6383.0 309.0 2624000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NH PEPMASS=291.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Ecklonialactone A (LMFA02000417) [M+H]+ PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21 INCHI=InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1 INCHIAUX=GZNRNQVZDUCYFB-SOVGUPCDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NH SCANS=394 52.84 118900.0 54.84 11330000.0 56.83 5854000.0 58.86 688200.0 64.83 371900.0 66.86 30240000.0 68.88 28470000.0 70.86 9080000.0 72.85 3379000.0 76.85 1068000.0 78.87 44530000.0 80.89 39390000.0 82.89 13970000.0 84.87 5668000.0 86.89 1206000.0 90.89 56070000.0 92.92 46540000.0 94.92 36900000.0 96.92 13060000.0 98.96 2559000.0 100.93 1579000.0 102.97 804700.0 104.94 40660000.0 106.95 47760000.0 108.97 16600000.0 110.97 7843000.0 112.96 3630000.0 114.95 2566000.0 116.96 80090000.0 118.97 48590000.0 121.0 30390000.0 122.97 15290000.0 124.98 5188000.0 126.99 1143000.0 127.74 57500.0 128.96 45560000.0 130.98 90920000.0 132.99 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255.02 8229000.0 261.09 70460.0 263.06 451900.0 273.01 12670000.0 279.39 18320.0 291.02 2203000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NI PEPMASS=293.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Ecklonialactone B (LMFA02000418) [M+H]+ PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1OC(=O)CCCCCCC/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21 INCHI=InChI=1S/C18H28O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h8,10,13-16,18H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15-,16-,18+/m0/s1 INCHIAUX=LGEIXYGSQMJMKE-RLHIQTTISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NI SCANS=395 52.78 71480.0 54.83 15280000.0 56.82 5807000.0 58.83 524900.0 64.84 247400.0 66.85 45860000.0 68.87 21270000.0 70.86 3803000.0 72.85 1226000.0 76.85 1343000.0 78.86 33800000.0 80.89 72820000.0 82.91 19320000.0 84.88 4516000.0 86.89 890300.0 90.9 54030000.0 92.92 71130000.0 94.93 73870000.0 96.94 14560000.0 98.94 2635000.0 100.94 1210000.0 102.93 314700.0 104.95 63040000.0 106.95 40590000.0 108.98 42460000.0 110.98 4749000.0 112.94 2032000.0 114.96 745600.0 116.96 14730000.0 118.97 133100000.0 120.99 38470000.0 122.98 24100000.0 124.98 4575000.0 126.99 1655000.0 128.95 6324000.0 130.98 28060000.0 132.99 137900000.0 135.0 28000000.0 136.99 14460000.0 139.0 3004000.0 140.97 2856000.0 142.96 6488000.0 144.99 36650000.0 146.99 48890000.0 148.98 19170000.0 150.98 12210000.0 153.01 1826000.0 154.95 4003000.0 156.97 15070000.0 158.98 32740000.0 161.02 22190000.0 162.99 13020000.0 164.99 3255000.0 167.0 1122000.0 168.97 7870000.0 171.0 12680000.0 173.0 19150000.0 175.0 8604000.0 177.01 4189000.0 178.99 1976000.0 181.03 1162000.0 183.01 7116000.0 185.04 2854000.0 187.03 5698000.0 189.04 3935000.0 191.02 2312000.0 193.02 1355000.0 195.02 1439000.0 197.04 7441000.0 199.03 3405000.0 201.03 3751000.0 203.09 739200.0 205.06 1710000.0 207.04 1164000.0 209.06 1228000.0 210.0 115400.0 211.02 2925000.0 213.06 1908000.0 215.05 3941000.0 217.04 2217000.0 219.04 3448000.0 220.99 196400.0 223.11 507000.0 227.05 132700.0 229.06 6822000.0 231.05 623200.0 233.03 3043000.0 235.03 5882000.0 237.05 24490.0 239.03 8823000.0 247.06 5687000.0 249.05 1230000.0 251.12 695000.0 257.03 10930000.0 265.04 4643000.0 275.03 111100000.0 286.14 19180.0 293.03 2836000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NJ PEPMASS=381.2646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NJ SCANS=396 142.9 15556.0 200.9 7777.7778 217.1 315930.0 219.2 4814.8148 283.2 6666.6667 291.1 5925.9259 299.0 18519.0 301.1 9629.6296 319.4 30741.0 327.3 57037.0 337.4 59259.0 345.2 48519.0 363.3 115560.0 381.4 472960.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NK PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Eiseniachloride A (LMFA02000415) [M+H]+ PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1OC(=O)CCCC/C=C\C/C=C\[C@@H]2[C@@H](O)[C@H](Cl)C[C@H]21 INCHI=InChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1 INCHIAUX=ZUMREQQVIGWVIM-ZZIRVTTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NK SCANS=397 50.9 4615.0 53.12 7923.0 54.64 70550.0 56.59 58470.0 58.02 6410.0 58.67 32.0 59.63 14280.0 62.2 14390.0 65.11 27390.0 66.8 200300.0 68.86 125500.0 70.76 111400.0 73.22 2205.0 73.77 8765.0 75.28 22520.0 77.16 8760.0 78.79 266800.0 80.92 294200.0 82.91 143800.0 84.4 2111.0 85.09 51330.0 86.98 13840.0 87.99 3938.0 89.68 8766.0 90.94 140600.0 92.88 330200.0 94.94 261000.0 96.94 125300.0 98.84 39830.0 100.89 98610.0 102.33 21670.0 104.84 309400.0 106.99 574400.0 108.93 200100.0 111.0 131600.0 113.0 134600.0 114.89 41530.0 116.98 377300.0 118.99 1262000.0 120.99 371500.0 122.95 203300.0 125.02 164000.0 126.4 33960.0 127.17 29090.0 128.88 176900.0 130.95 909700.0 133.03 543400.0 135.04 383900.0 136.96 234000.0 138.96 149800.0 141.06 191300.0 142.92 290300.0 144.96 1299000.0 146.98 314400.0 148.93 720400.0 150.85 117400.0 152.97 382500.0 154.87 506400.0 156.97 509500.0 158.95 1051000.0 161.01 523300.0 162.99 179000.0 164.92 158900.0 167.01 549300.0 169.02 307100.0 171.0 940400.0 172.99 611800.0 175.02 422600.0 176.91 152900.0 179.14 163200.0 180.97 406400.0 183.07 126600.0 184.94 233000.0 187.1 281000.0 189.02 259600.0 190.89 151300.0 193.02 201100.0 195.0 430900.0 197.01 283700.0 198.92 321400.0 201.18 72550.0 203.16 130700.0 205.02 140300.0 207.02 214600.0 207.7 580.0 208.99 363300.0 211.04 417100.0 213.05 490300.0 215.03 224400.0 217.07 150100.0 219.04 10340.0 220.64 16100.0 222.01 25930.0 223.6 30860.0 225.08 76990.0 227.0 597200.0 228.94 72270.0 230.33 6927.0 230.9 153900.0 233.05 663500.0 234.83 18960.0 237.0 1524000.0 240.51 26280.0 242.18 15240.0 242.73 5999.0 245.05 149800.0 246.94 70510.0 249.0 83020.0 250.45 23570.0 252.62 21320.0 253.34 2315.0 255.02 2047000.0 257.5 20500.0 259.7 2491.0 260.52 2264.0 261.12 22460.0 262.89 137400.0 265.42 24550.0 266.85 23300.0 267.77 4890.0 269.21 82980.0 270.6 14710.0 273.01 7009000.0 275.0 1145.0 277.68 6172.0 279.56 3894.0 280.85 38960.0 283.68 13350.0 285.28 12660.0 285.98 19090.0 288.79 26460.0 290.97 916700.0 293.6 5622.0 297.51 1426.0 298.92 646.0 300.03 7821.0 302.46 3595.0 303.3 3292.0 305.22 27130.0 308.97 1243000.0 313.4 476.0 314.8 2570.0 316.34 7171.0 316.95 561.0 318.62 8847.0 319.35 1347.0 319.88 12790.0 321.13 2543.0 321.64 7041.0 324.09 12580.0 325.65 3266.0 326.98 1235000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NL PEPMASS=329.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=12 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Eiseniachloride B (LMFA02000416) [M+H]+ PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1OC(=O)CCCCCCC/C=C\[C@@H]2[C@@H](O)[C@H](Cl)C[C@H]21 INCHI=InChI=1S/C18H29ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1 INCHIAUX=HXFOJGYVWJVNOO-RAETWKFMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NL SCANS=398 50.75 5084.0 54.01 12080.0 54.92 29740.0 56.89 75380.0 60.29 34600.0 61.93 8372.0 62.93 321.0 64.05 20030.0 65.51 16010.0 66.88 114300.0 69.05 23610.0 70.61 21740.0 72.04 8562.0 75.53 8908.0 76.06 4221.0 78.82 92360.0 80.85 193500.0 82.79 104000.0 85.04 37630.0 85.72 8807.0 88.6 11870.0 90.75 91930.0 92.93 333700.0 95.04 189300.0 96.88 146900.0 100.66 28060.0 102.22 5311.0 102.99 3850.0 104.91 197000.0 107.02 234500.0 108.96 151200.0 110.13 3575.0 110.97 21280.0 112.82 18810.0 113.7 5429.0 114.81 32960.0 117.0 112200.0 119.04 480400.0 121.01 350700.0 122.96 153000.0 125.0 75320.0 127.13 17650.0 128.97 62010.0 131.09 206400.0 132.96 525000.0 135.02 307300.0 137.0 89000.0 138.94 65890.0 140.97 100600.0 142.06 781.0 142.67 9487.0 144.9 359500.0 146.99 268000.0 149.01 377800.0 150.87 104300.0 151.43 1548.0 153.02 148400.0 154.95 150100.0 157.03 196100.0 159.06 369600.0 161.03 196600.0 162.97 195000.0 164.92 101600.0 166.48 26500.0 167.18 55740.0 168.96 175100.0 171.02 178700.0 173.06 307300.0 175.12 189500.0 176.91 72850.0 178.9 71180.0 180.91 93390.0 182.97 181600.0 185.09 103500.0 187.01 61380.0 189.02 106800.0 190.22 4162.0 190.95 63200.0 192.89 119000.0 194.49 9170.0 195.43 19770.0 196.96 114200.0 197.55 9470.0 199.12 199700.0 200.98 234300.0 204.43 16040.0 205.07 42460.0 207.11 49020.0 209.09 20470.0 209.85 138.0 210.9 79440.0 211.52 13000.0 213.03 132300.0 215.11 160100.0 216.92 85140.0 218.98 231400.0 221.12 19960.0 222.08 10790.0 223.92 11160.0 227.07 8019.0 229.03 271700.0 231.16 63130.0 233.05 168300.0 235.0 952400.0 237.23 31500.0 239.01 661100.0 242.35 11690.0 243.82 15890.0 245.13 4027.0 247.2 112900.0 249.19 228200.0 251.49 3949.0 252.25 412.0 252.87 1656.0 253.55 8406.0 257.06 1049000.0 258.57 1833.0 261.24 20990.0 262.76 102.0 263.63 27770.0 265.03 5759.0 265.95 5571.0 266.8 834.0 268.15 32150.0 269.32 14000.0 269.98 10670.0 271.98 16490.0 272.7 15870.0 275.01 8587000.0 277.13 12350.0 278.34 25610.0 280.11 4574.0 281.21 41770.0 284.51 15200.0 286.48 29850.0 287.84 6843.0 288.77 18650.0 290.58 8038.0 292.64 12400.0 293.15 243400.0 295.09 4029.0 297.34 23510.0 298.66 4497.0 299.35 13480.0 301.85 10140.0 302.51 1313.0 305.93 14370.0 307.29 12360.0 310.97 1358000.0 313.85 6823.0 314.89 6068.0 316.44 3424.0 321.58 11350.0 324.24 9239.0 325.89 21350.0 329.04 624300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NM PEPMASS=327.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Zooxanthellactone (LMFA01031131) [M+H]+ PI=Wheelock/Hagn DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H]1CCC(=O)O1 INCHI=InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22(23)24-21/h3-4,6-7,9-10,12-13,15-18,21H,2,5,8,11,14,19-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1 INCHIAUX=WCLSJZFZJIIXNP-HBUOOPIGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NM SCANS=399 54.81 96620.0 66.81 359500.0 68.86 93550.0 70.9 67690.0 78.89 508800.0 80.84 736700.0 82.85 66890.0 84.86 27320.0 90.9 1094000.0 92.96 762700.0 94.97 697300.0 96.86 23100.0 99.39 9114.0 104.93 644800.0 106.97 380800.0 108.91 203000.0 116.95 1005000.0 118.95 672200.0 121.04 435700.0 123.03 42090.0 128.92 977900.0 130.95 975000.0 132.95 628600.0 134.94 304500.0 141.01 242200.0 142.97 1138000.0 144.97 704100.0 146.95 739500.0 149.03 211700.0 154.99 367200.0 156.99 830500.0 158.96 592000.0 160.9 339100.0 162.99 93950.0 167.02 181200.0 169.02 532500.0 171.04 746300.0 173.05 521200.0 175.14 210800.0 176.98 55430.0 179.05 40510.0 181.01 151500.0 183.05 432000.0 185.03 708600.0 187.01 257900.0 189.06 98810.0 193.05 94300.0 195.13 227300.0 197.11 380400.0 199.02 466900.0 200.97 122400.0 204.25 6650.0 205.01 29390.0 207.08 31920.0 209.0 152000.0 211.07 274100.0 213.13 539300.0 214.91 126600.0 217.06 7616.0 219.04 7504.0 221.0 164500.0 223.03 57720.0 225.02 422200.0 226.93 180300.0 229.09 176100.0 234.95 68690.0 239.08 206300.0 243.01 72410.0 245.03 1054.0 246.96 24490.0 248.95 98940.0 253.07 13610.0 257.02 148000.0 262.96 112200.0 265.0 107600.0 267.03 684800.0 272.94 23960.0 281.04 143700.0 291.03 212800.0 299.05 9524.0 305.54 5339.0 308.96 326300.0 327.04 1093000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NN PEPMASS=373.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-34 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6keto-PGF1alpha-d4 (LMFA03010037) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(CC(=O)O)C([2H])([2H])CC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1/i5D2,6D2 INCHIAUX=KFGOFTHODYBSGM-GKZGVFJGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NN SCANS=400 86.52 17312.8 104.64 69251.2 105.024 207753.7 108.72 34625.6 109.92 17312.8 113.04 34625.6 120.84 34625.6 122.04 60594.8 123.0 69251.2 123.84 77907.6 124.92 277004.9 125.94 77907.6 127.14 34625.6 129.84 43282.0 130.92 43282.0 132.24 34625.6 136.44 25969.2 137.0743 34625.6 138.12 34625.6 139.056 95220.4 139.9418 181784.5 140.232 51938.4 141.0 43282.0 145.08 34625.6 146.88 95220.4 147.24 17312.8 147.84 25969.2 148.8 86564.0 150.27 25969.2 151.08 43282.0 152.4 51938.4 165.0 34625.6 167.1031 2068880.6 167.84 112533.3 168.12 51938.4 168.36 34625.6 169.2 17312.8 170.28 17312.8 177.0 25969.2 177.93 25969.2 178.8 69251.2 183.24 25969.2 186.9371 233722.9 187.44 51938.4 187.94 43282.0 191.16 25969.2 191.91 25969.2 193.0165 328943.4 193.44 77907.6 196.2 17312.8 205.08 311630.6 205.32 121189.7 206.04 43282.0 208.8 17312.8 210.96 155815.3 211.3333 69251.2 214.92 34625.6 218.76 34625.6 231.84 34625.6 247.08 69251.2 247.92 34625.6 249.0652 1869783.3 249.72 103876.9 250.56 103876.9 254.88 17312.8 265.2 17312.8 267.24 216410.1 267.72 17312.8 275.04 77907.6 275.28 95220.4 283.08 43282.0 283.92 34625.6 285.12 60594.8 290.88 43282.0 292.92 95220.4 300.84 34625.6 310.98 51938.4 318.98 86564.0 319.44 51938.4 320.52 43282.0 336.84 121189.7 355.0145 112533.3 372.992 285661.3 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NO PEPMASS=373.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2-d4 (LMFA03030010) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 INCHIAUX=XNRNNGPBEPRNAR-LCGOHBJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NO SCANS=401 110.04 24061.3 110.88 114291.2 113.16 18046.0 124.68 18046.0 126.96 42107.3 127.29 18046.0 127.8 18046.0 129.0735 1648199.8 129.72 66168.6 130.02 36092.0 130.8 12030.7 131.19 18046.0 135.12 30076.6 136.44 18046.0 137.184 60153.3 139.41 24061.3 140.97 30076.6 143.1 12030.7 143.58 12030.7 145.1771 138352.5 148.68 12030.7 150.72 18046.0 152.76 18046.0 153.12 18046.0 154.08 18046.0 155.27 324827.7 159.0 30076.6 162.0533 168429.2 163.0056 1431648.0 164.16 30076.6 165.0 12030.7 165.36 18046.0 170.92 24061.3 171.96 30076.6 173.0184 3296399.5 173.76 102260.6 174.294 96245.2 175.28 42107.3 176.4 30076.6 178.56 18046.0 178.92 48122.6 179.9 48122.6 180.12 48122.6 181.0463 2051226.6 182.4 78199.3 182.76 12030.7 183.12 30076.6 184.8 30076.6 185.04 18046.0 186.96 18046.0 191.16 18046.0 191.88 12030.7 195.0253 144367.9 197.04 24061.3 199.052 775977.3 199.92 48122.6 200.4 36092.0 203.16 36092.0 217.08 24061.3 217.44 12030.7 222.6 24061.3 225.84 12030.7 228.0 18046.0 231.0 18046.0 233.28 12030.7 238.2 12030.7 239.16 30076.6 240.84 24061.3 249.12 48122.6 257.04 24061.3 267.18 54137.9 268.8 30076.6 269.04 24061.3 273.0 18046.0 274.8 18046.0 283.68 24061.3 284.16 42107.3 293.093 860191.8 293.76 36092.0 294.12 36092.0 299.04 48122.6 310.8 48122.6 311.1 84214.6 311.52 48122.6 313.044 42107.3 315.0 24061.3 319.19 90229.9 328.92 72183.9 337.08 138352.5 340.8 12030.7 354.96 102260.6 355.8 18046.0 372.939 1588046.5 373.785 42107.3 374.16 36092.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NP PEPMASS=357.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha-d4 (LMFA03110353) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-FLRLWOSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NP SCANS=402 107.76 12007.8 110.96 54035.0 112.005 30019.5 112.875 120077.9 113.16 54035.0 113.73 18011.7 117.0 12007.8 117.24 60038.9 120.84 54035.0 121.08 36023.4 122.76 36023.4 123.6 12007.8 123.84 36023.4 128.88 30019.5 134.84 36023.4 138.93 72046.7 141.42 12007.8 142.98 30019.5 146.76 18011.7 149.16 24015.6 149.88 24015.6 150.96 30019.5 153.0 30019.5 160.32 24015.6 161.16 18011.7 163.68 12007.8 164.96 48031.2 165.36 30019.5 166.8 18011.7 167.28 12007.8 169.11 180116.8 175.0875 324210.3 175.68 114074.0 175.92 48031.2 177.06 204132.4 177.84 24015.6 178.8 42027.3 179.28 18011.7 180.36 30019.5 183.72 30019.5 184.68 24015.6 185.1 132085.7 187.32 24015.6 189.12 24015.6 189.96 24015.6 192.12 18011.7 193.08 36023.4 194.04 294190.8 194.28 78050.6 195.0214 324210.3 195.48 30019.5 195.8743 114074.0 197.1205 1524989.1 198.0 30019.5 198.288 36023.4 202.08 48031.2 203.16 84054.5 203.37 120077.9 209.04 24015.6 212.16 18011.7 213.0 66042.8 220.2 18011.7 220.872 90058.4 221.28 36023.4 223.08 42027.3 223.44 24015.6 225.0 30019.5 232.44 24015.6 233.1138 126081.8 238.935 72046.7 248.04 30019.5 249.0218 90058.4 249.9 18011.7 251.1517 804521.8 251.92 24015.6 257.88 30019.5 259.0133 180116.8 267.0 162105.1 267.24 54035.0 269.0743 42027.3 275.28 24015.6 276.96 90058.4 277.18 150097.3 277.56 30019.5 284.88 84054.5 294.12 12007.8 295.1388 390253.1 299.52 24015.6 303.0 132085.7 303.36 18011.7 313.08 102066.2 313.44 30019.5 321.24 24015.6 339.0 18011.7 357.0 294190.8 357.52 24015.6 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NQ PEPMASS=339.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4-d4 (LMFA03020030) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C/C=C/[C@H](O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D INCHIAUX=VNYSSYRCGWBHLG-PHKHWAPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NQ SCANS=403 56.52 18041.9043 58.56 18041.9043 58.68 6013.9683 70.68 12027.9365 70.8 6013.9683 71.88 12027.9365 72.6 6013.9683 79.56 18041.9043 80.76 6013.9683 81.84 12027.9365 82.08 6013.9683 82.56 12027.9365 82.8 12027.9365 84.72 6013.9683 88.56 12027.9365 92.76 6013.9683 96.72 6013.9683 99.24 12027.9365 105.84 6013.9683 106.44 6013.9683 106.8 18041.9043 107.04 24055.873 107.16 6013.9683 107.28 6013.9683 107.76 24055.873 107.88 6013.9683 108.0 6013.9683 108.36 18041.9043 108.72 6013.9683 108.84 18041.9043 108.96 24055.873 109.08 6013.9683 109.2 12027.9365 109.44 36083.8086 109.56 36083.8086 109.68 6013.9683 109.8 30069.8418 109.92 12027.9365 110.04 6013.9683 110.28 24055.873 110.4 6013.9683 110.52 6013.9683 110.64 6013.9683 110.76 24055.873 110.88 6013.9683 111.0 42097.7773 111.12 36083.8086 111.24 18041.9043 111.36 24055.873 111.6 18041.9043 111.72 12027.9365 111.84 24055.873 111.96 12027.9365 112.08 12027.9365 112.2 30069.8418 112.68 6013.9683 112.8 6013.9683 112.92 36083.8086 113.16 6013.9683 113.28 12027.9365 113.88 18041.9043 114.24 6013.9683 114.36 6013.9683 114.6 12027.9365 114.72 18041.9043 114.96 12027.9365 115.2 12027.9365 115.92 12027.9365 116.28 12027.9365 116.88 6013.9683 117.0 6013.9683 117.12 6013.9683 118.44 12027.9365 118.92 6013.9683 120.84 30069.8418 121.08 6013.9683 121.2 6013.9683 121.44 6013.9683 121.56 12027.9365 122.16 6013.9683 122.28 6013.9683 122.64 6013.9683 122.76 18041.9043 122.88 36083.8086 123.0 30069.8418 123.12 18041.9043 123.24 36083.8086 123.48 12027.9365 123.6 18041.9043 123.72 6013.9683 123.84 42097.7773 123.96 30069.8418 124.08 48111.7461 124.2 6013.9683 124.32 12027.9365 124.44 24055.873 124.56 6013.9683 124.68 18041.9043 124.8 66153.6484 124.92 84195.5547 125.04 54125.7148 125.16 72167.6172 125.28 6013.9683 125.4 24055.873 125.64 6013.9683 125.88 6013.9683 126.0 18041.9043 126.12 6013.9683 126.72 18041.9043 126.84 12027.9365 126.96 6013.9683 127.08 6013.9683 127.2 6013.9683 127.32 6013.9683 127.56 6013.9683 127.92 12027.9365 128.16 6013.9683 128.28 12027.9365 128.76 24055.873 128.88 24055.873 129.0 18041.9043 129.12 30069.8418 129.24 18041.9043 129.48 12027.9365 129.72 36083.8086 129.84 30069.8418 129.96 48111.7461 130.08 12027.9365 130.2 12027.9365 130.32 12027.9365 130.44 12027.9365 130.68 18041.9043 130.8 12027.9365 131.04 6013.9683 131.28 6013.9683 132.96 18041.9043 133.8 6013.9683 134.04 12027.9365 134.4 6013.9683 134.88 24055.873 135.0 60139.6836 135.12 12027.9365 135.24 12027.9365 135.36 12027.9365 135.6 18041.9043 135.72 36083.8086 135.96 6013.9683 136.08 12027.9365 136.2 6013.9683 136.32 12027.9365 136.44 12027.9365 136.56 6013.9683 136.68 12027.9365 136.8 36083.8086 136.92 42097.7773 137.04 54125.7148 137.16 12027.9365 137.28 6013.9683 137.4 12027.9365 137.52 18041.9043 137.76 12027.9365 137.88 12027.9365 138.12 12027.9365 138.84 6013.9683 138.96 6013.9683 139.08 12027.9365 139.2 12027.9365 139.32 6013.9683 139.44 6013.9683 139.56 12027.9365 139.68 6013.9683 140.88 12027.9365 141.12 6013.9683 141.48 6013.9683 141.96 6013.9683 142.08 12027.9365 142.2 36083.8086 142.32 18041.9043 143.16 18041.9043 143.64 6013.9683 144.36 6013.9683 144.84 24055.873 145.08 6013.9683 145.2 6013.9683 145.44 12027.9365 145.92 6013.9683 146.76 24055.873 147.0 12027.9365 147.12 6013.9683 147.24 6013.9683 147.96 6013.9683 148.08 18041.9043 148.8 12027.9365 148.92 6013.9683 149.04 12027.9365 149.28 6013.9683 149.76 12027.9365 150.0 24055.873 150.24 12027.9365 150.84 6013.9683 150.96 12027.9365 151.08 24055.873 151.2 12027.9365 151.32 6013.9683 151.92 6013.9683 152.04 6013.9683 152.28 6013.9683 152.64 36083.8086 152.76 36083.8086 152.88 66153.6484 153.0 120279.3672 153.12 252586.6719 153.24 132307.2969 153.36 132307.2969 153.48 78181.5859 153.6 24055.873 153.72 12027.9365 153.84 18041.9043 153.96 12027.9365 154.08 42097.7773 154.2 24055.873 154.32 12027.9365 154.44 6013.9683 154.68 6013.9683 154.92 6013.9683 155.04 6013.9683 155.16 12027.9365 155.28 24055.873 155.4 6013.9683 155.52 30069.8418 155.64 12027.9365 155.76 6013.9683 156.24 18041.9043 156.72 12027.9365 156.84 6013.9683 157.2 12027.9365 157.32 30069.8418 157.44 6013.9683 158.64 12027.9365 159.0 12027.9365 159.24 12027.9365 159.36 12027.9365 159.48 6013.9683 159.84 6013.9683 159.96 18041.9043 160.2 6013.9683 160.44 36083.8086 160.8 6013.9683 160.92 12027.9365 161.16 30069.8418 161.28 6013.9683 161.76 12027.9365 161.88 24055.873 162.0 6013.9683 162.12 6013.9683 162.24 18041.9043 162.36 6013.9683 162.48 6013.9683 162.72 18041.9043 162.96 18041.9043 163.08 18041.9043 163.2 24055.873 163.32 18041.9043 163.44 24055.873 163.56 18041.9043 163.92 6013.9683 164.04 24055.873 164.16 18041.9043 164.28 6013.9683 164.76 12027.9365 164.88 12027.9365 165.0 6013.9683 165.12 24055.873 165.24 18041.9043 165.36 6013.9683 165.6 18041.9043 165.72 6013.9683 165.96 18041.9043 166.08 6013.9683 166.32 24055.873 166.56 6013.9683 166.8 12027.9365 166.92 24055.873 167.04 36083.8086 167.16 6013.9683 167.28 12027.9365 167.52 12027.9365 167.88 6013.9683 168.0 30069.8418 168.12 18041.9043 168.84 48111.7461 168.96 36083.8086 169.08 18041.9043 169.2 12027.9365 169.32 12027.9365 169.68 12027.9365 169.92 6013.9683 170.88 18041.9043 171.0 6013.9683 171.12 6013.9683 171.24 6013.9683 171.36 12027.9365 172.92 6013.9683 173.16 18041.9043 173.28 6013.9683 173.88 12027.9365 174.36 6013.9683 174.72 6013.9683 174.84 12027.9365 175.44 6013.9683 175.8 12027.9365 176.88 12027.9365 177.0 6013.9683 177.24 12027.9365 177.84 18041.9043 177.96 36083.8086 178.08 12027.9365 178.2 42097.7773 178.32 18041.9043 178.56 18041.9043 178.68 12027.9365 178.8 30069.8418 178.92 48111.7461 179.04 54125.7148 179.16 30069.8418 179.28 30069.8418 179.4 36083.8086 179.52 48111.7461 180.0 36083.8086 180.12 6013.9683 180.24 24055.873 180.84 12027.9365 181.08 24055.873 181.2 42097.7773 181.32 18041.9043 181.8 6013.9683 181.92 90209.5234 182.04 12027.9365 182.16 6013.9683 182.52 12027.9365 182.64 24055.873 182.76 42097.7773 182.88 36083.8086 183.0 72167.6172 183.12 36083.8086 183.24 42097.7773 183.36 12027.9365 183.48 24055.873 183.6 18041.9043 183.72 12027.9365 183.84 6013.9683 183.96 6013.9683 184.08 18041.9043 184.2 18041.9043 184.44 6013.9683 184.56 6013.9683 184.92 12027.9365 185.04 12027.9365 185.76 12027.9365 186.12 6013.9683 186.84 6013.9683 186.96 6013.9683 187.08 6013.9683 187.2 12027.9365 187.8 6013.9683 187.92 6013.9683 188.52 6013.9683 188.76 6013.9683 189.12 12027.9365 189.84 6013.9683 189.96 12027.9365 190.68 6013.9683 190.8 6013.9683 190.92 12027.9365 191.04 6013.9683 191.16 18041.9043 191.28 6013.9683 191.52 6013.9683 191.88 6013.9683 192.6 6013.9683 192.84 18041.9043 193.2 12027.9365 193.68 12027.9365 194.16 6013.9683 194.64 6013.9683 194.88 30069.8418 195.0 12027.9365 195.12 6013.9683 195.72 12027.9365 195.84 18041.9043 195.96 42097.7773 196.08 12027.9365 196.2 24055.873 196.44 24055.873 196.56 18041.9043 196.68 84195.5547 196.8 270628.5625 196.92 475103.5 197.04 691606.375 197.16 457061.5938 197.28 288670.4688 197.4 186433.0156 197.52 186433.0156 197.64 72167.6172 197.76 102237.4609 197.88 90209.5234 198.0 30069.8418 198.12 30069.8418 198.24 96223.4922 198.36 6013.9683 198.48 6013.9683 198.6 18041.9043 198.72 6013.9683 198.96 24055.873 199.2 6013.9683 199.32 36083.8086 199.56 24055.873 199.68 18041.9043 200.04 6013.9683 200.76 6013.9683 200.88 6013.9683 201.0 18041.9043 201.48 6013.9683 202.56 18041.9043 203.4 6013.9683 204.0 6013.9683 204.72 12027.9365 204.84 6013.9683 204.96 12027.9365 205.08 30069.8418 205.2 30069.8418 205.44 12027.9365 205.68 42097.7773 205.92 48111.7461 206.04 60139.6836 206.16 66153.6484 206.28 60139.6836 206.4 30069.8418 206.52 84195.5547 206.64 48111.7461 206.76 36083.8086 206.88 18041.9043 207.0 18041.9043 207.12 18041.9043 207.24 42097.7773 207.36 48111.7461 207.48 72167.6172 207.6 48111.7461 207.72 24055.873 207.84 12027.9365 207.96 6013.9683 208.08 12027.9365 208.2 6013.9683 208.32 6013.9683 208.44 12027.9365 208.56 12027.9365 208.92 12027.9365 209.04 48111.7461 209.16 12027.9365 209.28 12027.9365 209.52 6013.9683 209.64 12027.9365 209.76 6013.9683 209.88 6013.9683 210.12 12027.9365 210.48 18041.9043 210.6 24055.873 210.96 18041.9043 211.32 6013.9683 211.92 24055.873 212.16 12027.9365 212.88 12027.9365 213.0 24055.873 213.24 30069.8418 213.72 6013.9683 214.92 18041.9043 215.4 12027.9365 216.0 6013.9683 216.6 12027.9365 216.72 6013.9683 216.84 6013.9683 217.2 6013.9683 217.68 6013.9683 218.28 12027.9365 218.88 12027.9365 219.0 18041.9043 219.12 18041.9043 219.6 12027.9365 220.2 6013.9683 221.16 12027.9365 222.0 6013.9683 222.96 18041.9043 223.08 6013.9683 223.32 18041.9043 223.8 6013.9683 224.76 12027.9365 225.0 24055.873 225.12 24055.873 226.8 6013.9683 226.92 12027.9365 227.28 12027.9365 227.76 6013.9683 228.0 12027.9365 228.36 6013.9683 228.48 6013.9683 230.64 6013.9683 231.0 18041.9043 231.12 18041.9043 231.24 18041.9043 231.36 6013.9683 231.72 6013.9683 232.08 6013.9683 233.04 6013.9683 233.16 24055.873 233.28 12027.9365 233.64 6013.9683 234.84 6013.9683 234.96 6013.9683 235.08 36083.8086 235.2 12027.9365 235.32 12027.9365 235.92 18041.9043 236.16 12027.9365 236.76 18041.9043 237.0 6013.9683 237.12 42097.7773 237.24 42097.7773 237.36 6013.9683 237.72 12027.9365 238.08 18041.9043 238.56 6013.9683 238.8 12027.9365 239.04 24055.873 240.84 12027.9365 240.96 12027.9365 241.08 6013.9683 242.04 6013.9683 242.4 6013.9683 242.52 12027.9365 245.16 24055.873 246.84 6013.9683 247.2 12027.9365 247.32 6013.9683 248.04 18041.9043 248.16 6013.9683 248.64 6013.9683 248.76 6013.9683 248.88 18041.9043 249.0 6013.9683 249.12 48111.7461 249.24 24055.873 249.36 18041.9043 249.48 12027.9365 249.6 18041.9043 250.56 6013.9683 250.92 30069.8418 251.04 36083.8086 251.16 24055.873 251.28 30069.8418 251.4 12027.9365 251.64 6013.9683 251.76 48111.7461 252.12 12027.9365 252.72 6013.9683 252.84 24055.873 253.08 6013.9683 253.32 24055.873 254.04 18041.9043 254.52 18041.9043 254.64 24055.873 254.88 24055.873 255.0 6013.9683 255.96 6013.9683 256.8 12027.9365 256.92 18041.9043 257.04 24055.873 257.16 18041.9043 257.88 6013.9683 258.0 24055.873 258.12 60139.6836 258.24 6013.9683 258.36 24055.873 258.48 12027.9365 258.72 12027.9365 258.84 18041.9043 258.96 6013.9683 259.08 36083.8086 259.2 18041.9043 259.32 24055.873 259.68 12027.9365 259.8 6013.9683 260.04 6013.9683 260.4 6013.9683 260.76 6013.9683 260.88 18041.9043 261.12 12027.9365 261.24 12027.9365 261.36 6013.9683 261.96 12027.9365 262.68 6013.9683 263.28 24055.873 264.96 24055.873 265.08 12027.9365 266.76 18041.9043 267.0 12027.9365 267.12 24055.873 267.24 24055.873 268.44 6013.9683 269.76 12027.9365 270.48 18041.9043 270.72 18041.9043 270.84 12027.9365 270.96 72167.6172 271.08 6013.9683 271.2 30069.8418 271.56 12027.9365 271.68 18041.9043 271.8 12027.9365 272.16 6013.9683 275.76 12027.9365 275.88 6013.9683 276.0 12027.9365 276.12 18041.9043 276.24 30069.8418 276.36 6013.9683 276.48 60139.6836 276.6 24055.873 276.72 18041.9043 276.84 30069.8418 276.96 90209.5234 277.08 72167.6172 277.2 120279.3672 277.32 60139.6836 277.44 48111.7461 277.56 30069.8418 277.68 12027.9365 277.92 6013.9683 278.64 6013.9683 278.76 6013.9683 278.88 12027.9365 279.0 18041.9043 279.12 18041.9043 279.24 24055.873 280.2 6013.9683 280.92 12027.9365 281.04 12027.9365 281.28 18041.9043 282.0 6013.9683 285.6 18041.9043 291.0 6013.9683 292.92 12027.9365 293.04 30069.8418 293.16 12027.9365 293.28 6013.9683 293.76 30069.8418 294.0 6013.9683 294.12 6013.9683 294.84 60139.6836 294.96 90209.5234 295.08 84195.5547 295.2 156363.1719 295.32 78181.5859 295.44 84195.5547 295.56 60139.6836 295.68 12027.9365 295.8 36083.8086 295.92 48111.7461 296.04 36083.8086 296.16 12027.9365 296.28 18041.9043 296.88 12027.9365 297.0 6013.9683 298.8 12027.9365 300.72 6013.9683 301.08 18041.9043 301.2 6013.9683 301.32 12027.9365 301.44 12027.9365 301.68 6013.9683 301.8 6013.9683 301.92 36083.8086 302.04 30069.8418 302.16 12027.9365 302.28 24055.873 302.4 12027.9365 302.64 24055.873 302.88 60139.6836 303.0 96223.4922 303.12 36083.8086 303.24 12027.9365 303.36 18041.9043 305.76 12027.9365 306.48 6013.9683 306.72 24055.873 309.12 18041.9043 309.24 6013.9683 310.92 12027.9365 313.8 6013.9683 318.96 6013.9683 319.2 18041.9043 319.32 12027.9365 319.56 12027.9365 319.68 6013.9683 319.8 78181.5859 319.92 108251.4297 320.04 72167.6172 320.16 96223.4922 320.28 102237.4609 320.4 96223.4922 320.52 36083.8086 320.64 60139.6836 320.76 24055.873 320.88 138321.2656 321.0 312726.3438 321.12 529229.1875 321.24 186433.0156 321.36 132307.2969 321.48 102237.4609 321.6 78181.5859 321.72 6013.9683 321.84 12027.9365 321.96 36083.8086 322.08 18041.9043 322.2 12027.9365 322.32 6013.9683 322.44 18041.9043 333.48 6013.9683 338.28 12027.9365 338.4 36083.8086 338.52 132307.2969 338.64 781815.875 338.76 1924469.875 338.88 3019012.0 339.0 2820551.0 339.12 2369503.5 339.24 1689925.125 339.36 745732.0625 339.48 276642.5313 339.6 402935.875 339.72 354824.125 339.84 228530.7969 339.96 270628.5625 340.08 132307.2969 340.2 144335.2344 340.32 78181.5859 340.44 66153.6484 340.56 42097.7773 340.68 18041.9043 340.8 24055.873 340.92 54125.7148 341.04 18041.9043 341.16 6013.9683 341.64 12027.9365 341.88 18041.9043 342.12 30069.8418 342.72 12027.9365 342.84 6013.9683 343.08 6013.9683 343.56 6013.9683 343.8 6013.9683 348.72 6013.9683 351.6 6013.9683 355.8 18041.9043 357.96 12027.9365 358.44 6013.9683 363.96 6013.9683 364.2 6013.9683 371.04 6013.9683 371.52 6013.9683 389.16 6013.9683 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NR PEPMASS=357.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF2alpha-d4 (LMFA03010006) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-MKIWGZNBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NR SCANS=404 61.56 3707.5 73.08 3707.5 86.88 7415.1 96.6 5561.3 96.96 3707.5 97.2 7415.1 101.4 5561.3 106.32 5561.3 107.16 3707.5 107.76 9268.8 108.0 5561.3 108.84 16683.9 109.2 7415.1 109.92 5561.3 110.7943 44490.5 111.95 83419.6 112.32 25952.8 112.8887 100103.5 113.16 18537.7 113.52 11122.6 113.76 7415.1 114.99 9268.8 115.8 7415.1 116.88 11122.6 119.9486 35221.6 120.864 37075.4 121.2 5561.3 122.16 5561.3 122.4 5561.3 122.955 20391.5 123.7 12976.4 125.04 68589.5 126.12 24099.0 126.48 7415.1 128.01 12976.4 128.28 12976.4 128.88 5561.3 130.2 9268.8 132.63 5561.3 135.0 29660.3 135.48 5561.3 135.84 5561.3 136.92 18537.7 137.16 9268.8 137.4 14830.2 138.0 5561.3 138.9714 66735.7 139.68 3707.5 140.19 5561.3 140.88 18537.7 142.2 3707.5 142.8 5561.3 143.38 9268.8 147.24 11122.6 148.32 5561.3 149.02 20391.5 149.76 5561.3 150.12 12976.4 150.42 3707.5 150.72 7415.1 151.152 53759.3 153.084 20391.5 154.92 24099.0 155.2 25952.8 155.76 5561.3 156.6 11122.6 157.128 22245.2 157.56 3707.5 158.04 9268.8 159.12 5561.3 159.84 5561.3 160.92 11122.6 162.48 5561.3 163.08 14830.2 163.92 5561.3 165.1691 77858.3 166.2 11122.6 166.92 66735.7 167.16 24099.0 167.88 7415.1 168.24 22245.2 169.0629 174254.3 169.44 42636.7 169.6371 20391.5 170.52 5561.3 171.24 12976.4 171.96 3707.5 172.2 5561.3 172.9 12976.4 173.88 11122.6 174.24 11122.6 175.2166 283626.7 175.902 72297.0 177.1657 127910.1 178.4 7415.1 179.0928 124202.5 180.0 20391.5 180.72 5561.3 183.072 38929.2 185.08 76004.5 185.6933 29660.3 186.0 7415.1 186.24 11122.6 187.02 14830.2 187.32 9268.8 189.96 9268.8 190.968 38929.2 191.4 5561.3 192.9 18537.7 193.2 29660.3 194.1244 172400.5 194.76 31514.1 195.1339 209475.9 195.8682 40782.9 196.335 12976.4 196.56 38929.2 197.0512 1073332.4 198.2946 37075.4 199.2 20391.5 199.8 12976.4 201.0 9268.8 201.78 11122.6 202.32 7415.1 203.04 25952.8 203.52 5561.3 205.2 18537.7 206.4 7415.1 206.76 7415.1 208.08 7415.1 209.16 11122.6 210.72 7415.1 210.96 3707.5 211.92 11122.6 213.0 22245.2 213.24 25952.8 214.08 7415.1 214.9886 20391.5 215.28 11122.6 215.64 12976.4 217.08 7415.1 219.0 5561.3 219.72 3707.5 220.32 31514.1 220.8 37075.4 221.16 25952.8 223.2 12976.4 225.12 22245.2 228.0 5561.3 229.035 14830.2 230.88 5561.3 232.08 16683.9 232.32 3707.5 232.725 20391.5 233.172 63028.2 233.88 7415.1 234.864 22245.2 235.16 7415.1 235.68 5561.3 237.12 5561.3 238.8 7415.1 239.09 18537.7 239.4 7415.1 240.96 11122.6 242.16 7415.1 247.08 3707.5 248.085 9268.8 249.12 57466.8 249.48 5561.3 250.155 55613.1 251.0674 350362.4 251.808 42636.7 252.12 11122.6 252.6 3707.5 252.96 9268.8 254.28 11122.6 255.12 3707.5 256.8 3707.5 258.0933 22245.2 259.3067 92688.5 259.68 7415.1 265.08 9268.8 267.12 94542.2 268.8 25952.8 276.0 16683.9 277.08 72297.0 282.84 9268.8 285.1086 64881.9 293.9236 35221.6 295.055 372607.6 295.6425 20391.5 296.13 7415.1 296.94 22245.2 298.92 9268.8 302.8972 51905.5 303.72 9268.8 310.92 9268.8 311.88 27806.5 313.1135 270650.3 313.68 14830.2 313.92 16683.9 314.28 5561.3 314.64 5561.3 321.0 33367.8 321.22 18537.7 339.12 24099.0 339.6 5561.3 356.97 189084.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NS PEPMASS=355.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2-d4 (LMFA03010008) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 INCHIAUX=XEYBRNLFEZDVAW-YOLMOHOWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NS SCANS=405 109.92 123737.8 110.76 79545.7 111.48 44192.1 121.0 35353.7 123.24 53030.5 125.04 44192.1 129.0 61868.9 136.875 70707.3 138.0 79545.7 138.6 26515.2 143.04 44192.1 146.88 26515.2 151.08 35353.7 153.04 35353.7 154.11 26515.2 155.16 26515.2 156.96 26515.2 161.52 70707.3 163.2 61868.9 163.44 35353.7 163.92 44192.1 167.02 44192.1 168.72 26515.2 174.0 53030.5 175.56 70707.3 176.06 44192.1 177.0 70707.3 177.84 26515.2 178.08 53030.5 179.226 547981.8 179.76 35353.7 180.36 61868.9 186.96 44192.1 187.32 35353.7 189.12 61868.9 192.0 35353.7 193.0953 3137637.5 193.92 106061.0 194.1882 97222.6 195.12 159091.5 195.36 97222.6 201.84 35353.7 204.12 114899.4 204.32 35353.7 211.2 97222.6 211.56 26515.2 213.72 26515.2 217.26 61868.9 217.92 35353.7 218.28 61868.9 219.0 97222.6 219.2618 159091.5 221.16 35353.7 223.32 35353.7 231.12 26515.2 232.99 132576.2 237.0 114899.4 237.22 44192.1 239.0215 388890.3 243.36 44192.1 256.8 53030.5 257.16 26515.2 272.88 167929.9 274.32 44192.1 275.0638 7662906.5 276.12 159091.5 276.84 159091.5 277.92 35353.7 279.24 26515.2 282.12 26515.2 282.72 44192.1 283.12 35353.7 291.12 35353.7 293.04 141414.7 293.4 26515.2 294.84 35353.7 301.11 88384.2 301.44 61868.9 310.92 44192.1 319.0353 1520207.5 319.44 176768.3 319.9 44192.1 337.025 1590914.9 337.56 61868.9 354.9726 539143.4 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NT PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2-d4 (LMFA03010007) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 INCHIAUX=BHMBVRSPMRCCGG-DCNIGHKFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NT SCANS=406 86.64 19623.0 108.84 29434.5 112.8 19623.0 115.2 19623.0 116.88 19623.0 120.84 58869.0 122.76 29434.5 127.08 49057.5 127.32 19623.0 128.76 19623.0 136.92 39246.0 137.4 29434.5 138.96 39246.0 139.92 19623.0 149.4 19623.0 155.04 29434.5 159.0 29434.5 159.39 29434.5 159.96 19623.0 160.2 39246.0 161.04 68680.5 162.0 29434.5 162.84 117738.0 167.16 29434.5 172.8 19623.0 177.96 68680.5 178.92 137361.0 179.25 29434.5 183.0 29434.5 189.24 19623.0 190.2 39246.0 190.92 68680.5 191.16 147172.5 193.1048 3522327.5 193.8 196229.9 194.52 88303.5 195.36 49057.5 199.08 39246.0 201.0 19623.0 202.02 39246.0 203.04 39246.0 203.4 29434.5 204.36 88303.5 207.36 29434.5 210.84 29434.5 211.08 29434.5 215.04 68680.5 216.84 19623.0 219.0 49057.5 219.24 29434.5 219.48 29434.5 221.16 58869.0 222.75 29434.5 227.16 29434.5 235.08 29434.5 236.9791 755485.3 237.36 156984.0 237.5771 156984.0 238.44 19623.0 254.64 29434.5 256.92 49057.5 257.64 29434.5 265.56 39246.0 273.12 186418.4 275.0359 4464231.5 275.7888 196229.9 276.72 58869.0 293.1323 215853.0 294.96 58869.0 301.08 29434.5 311.28 39246.0 319.0413 775108.3 320.01 29434.5 336.96 39246.0 354.8557 627935.8 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NU PEPMASS=319.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-31 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C=CC(=O)/C1=C/C=C/CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 INCHIAUX=VHRUMKCAEVRUBK-NSTSLKHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NU SCANS=407 95.64 25190.5 108.84 16793.6 110.64 16793.6 110.88 16793.6 111.48 25190.5 121.08 33587.3 122.04 25190.5 122.88 41984.1 129.0 25190.5 129.24 16793.6 135.12 41984.1 135.84 16793.6 137.28 25190.5 137.64 25190.5 142.32 25190.5 143.04 25190.5 143.88 25190.5 144.9067 109158.7 145.2 33587.3 147.12 25190.5 156.12 41984.1 156.48 33587.3 156.96 33587.3 158.04 33587.3 159.84 50380.9 160.32 25190.5 161.04 16793.6 163.8 16793.6 167.07 25190.5 171.0 41984.1 171.9 251904.6 172.8 41984.1 174.96 75571.4 175.2 109158.7 175.56 16793.6 175.92 16793.6 178.92 33587.3 180.0 25190.5 186.6 16793.6 186.96 58777.7 188.04 33587.3 189.0 75571.4 190.08 16793.6 190.44 33587.3 191.04 41984.1 192.6 16793.6 193.104 83968.2 194.88 25190.5 201.12 33587.3 201.51 25190.5 202.08 41984.1 203.1321 1427459.5 203.744 58777.7 204.1423 503809.3 205.08 25190.5 207.12 16793.6 211.0 100761.9 215.28 25190.5 217.08 16793.6 217.4743 33587.3 217.92 16793.6 218.22 41984.1 220.08 33587.3 227.16 33587.3 228.87 25190.5 230.88 50380.9 231.6 50380.9 232.8 16793.6 243.0 33587.3 243.96 41984.1 245.1343 167936.4 245.4 25190.5 256.2 33587.3 259.92 33587.3 272.16 50380.9 275.0507 2241951.3 275.88 117555.5 276.6 83968.2 283.08 134349.1 298.08 25190.5 301.0966 1830506.9 302.0057 83968.2 303.96 25190.5 315.36 25190.5 315.9 167936.4 316.2 167936.4 316.83 117555.5 317.22 117555.5 319.0623 4173220.0 319.56 570983.8 320.0259 159539.6 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NV PEPMASS=357.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-28 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGF2alpha-d4 (LMFA03010179) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@@H]1[C@@H](CCC(=O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1/i5D2,8D2 INCHIAUX=VKTIONYPMSCHQI-YFUTVRNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NV SCANS=408 105.96 55943.7 106.56 111887.4 106.8 74591.6 107.04 93239.5 107.97 74591.6 108.24 55943.7 108.9 149183.2 110.04 317014.2 110.84 149183.2 112.44 111887.4 113.0667 1510479.5 113.9925 652676.3 114.48 93239.5 114.96 93239.5 115.2 74591.6 116.76 37295.8 118.92 55943.7 122.955 391605.8 123.24 130535.3 123.63 55943.7 123.84 279718.4 124.092 354310.0 124.9074 261070.5 125.76 111887.4 126.0 149183.2 126.96 74591.6 134.64 55943.7 134.88 93239.5 135.72 93239.5 136.08 186479.0 136.44 37295.8 136.92 391605.8 138.98 93239.5 142.56 130535.3 143.02 876451.1 143.4 186479.0 144.12 111887.4 147.0 55943.7 149.04 149183.2 150.36 74591.6 150.84 55943.7 151.08 55943.7 152.1 37295.8 153.34 167831.1 153.93 74591.6 155.0314 839155.3 157.08 55943.7 158.28 93239.5 158.76 74591.6 159.0 205126.8 159.6 74591.6 161.76 37295.8 162.0 55943.7 163.2277 279718.4 165.24 111887.4 166.0 261070.5 166.68 74591.6 167.04 149183.2 167.4 55943.7 168.0 130535.3 168.48 74591.6 169.0629 727267.9 171.24 37295.8 175.05 55943.7 177.0 55943.7 179.052 242422.6 179.88 354310.0 181.08 1417240.0 181.56 223774.7 182.28 74591.6 184.92 74591.6 185.25 55943.7 186.06 149183.2 187.1153 2965015.3 187.89 111887.4 188.31 111887.4 189.0 149183.2 189.36 74591.6 193.8 74591.6 194.16 1212113.1 195.0293 2200451.5 195.6 205126.8 196.08 93239.5 196.9333 652676.3 197.34 242422.6 198.0 93239.5 198.54 74591.6 198.84 93239.5 199.212 335662.1 201.0 74591.6 202.8 37295.8 204.96 37295.8 206.28 74591.6 206.76 37295.8 207.12 55943.7 208.23 55943.7 208.8 37295.8 213.12 261070.5 217.44 93239.5 218.04 149183.2 218.28 55943.7 221.04 74591.6 222.9415 745915.8 224.052 615380.5 224.88 111887.4 225.24 149183.2 234.96 93239.5 247.08 37295.8 247.32 55943.7 253.32 55943.7 268.8 111887.4 276.12 242422.6 277.12 1156169.5 277.44 279718.4 278.04 74591.6 292.92 74591.6 294.075 186479.0 295.0704 1193465.3 296.16 74591.6 303.06 55943.7 320.04 167831.1 321.0728 689972.1 321.48 242422.6 322.3 130535.3 338.92 634028.4 356.992 4326311.5 358.23 93239.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NW PEPMASS=355.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-26 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD2-d4 (LMFA03010178) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1CCC(=O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1/i5D2,8D2 INCHIAUX=VSRXYLYXIXYEST-URWDITFUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NW SCANS=409 94.8 5828997.0 95.4 1267173.3 107.88 1013738.6 112.83 2534346.5 113.16 1774042.6 113.5543 760303.9 115.08 1267173.3 121.8 1013738.6 122.16 506869.3 122.88 1013738.6 123.24 1013738.6 135.96 760303.9 150.0 760303.9 162.72 506869.3 164.76 1013738.6 165.0 1013738.6 167.0945 38015200.0 167.88 1520607.9 174.96 506869.3 176.16 1520607.9 178.2 1520607.9 179.1279 180952336.0 180.064 8109909.0 188.52 506869.3 192.048 3801519.8 193.1716 38015200.0 193.845 2534346.5 197.04 1774042.6 203.184 1013738.6 211.0498 83886872.0 211.56 5575562.5 212.04 4054954.5 212.36 7603039.5 217.68 760303.9 221.16 1520607.9 223.08 2027477.3 239.04 4561824.0 239.625 1774042.6 275.04 1774042.5 282.72 506869.3 282.96 506869.3 283.2 1013738.6 300.84 1520607.9 319.064 66906748.0 319.68 2534346.5 320.04 1774042.6 320.355 1267173.3 337.0109 30919028.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NX PEPMASS=327.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S-HETE-d8 (LMFA03060005) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D INCHIAUX=KGIJOOYOSFUGPC-IWMWOOIASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NX SCANS=410 115.845 1848240.9 152.52 224029.2 184.76 392051.1 209.06 560073.0 210.0 336043.8 210.444 672087.6 241.08 280036.5 263.16 280036.5 264.12 3024394.3 264.44 448058.4 265.2167 13665780.0 266.88 448058.4 281.04 280036.5 283.16 728094.9 308.16 952124.1 309.2095 7280948.5 309.96 560073.0 327.0083 91403904.0 327.96 4536591.0 328.2 1792233.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NY PEPMASS=327.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-19 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETE-d8 (LMFA03060081) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D INCHIAUX=ZNHVWPKMFKADKW-OPXGWVKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NY SCANS=411 140.0175 2177466.3 140.4 958085.1 142.08 958085.2 169.005 870986.5 183.992 3832340.5 184.32 1741973.0 209.52 435493.3 264.1365 3135551.3 265.1788 8361470.5 267.12 522591.9 283.14 1219381.1 288.84 435493.3 307.92 6009806.5 308.28 1916170.3 309.12 8622766.0 310.08 435493.3 327.0066 175503776.0 327.96 12368008.0 328.2642 2700058.0 328.56 783887.8 328.89 958085.1 END IONS BEGIN IONS TITLE=GNPS2LIB000000000NZ PEPMASS=327.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-19 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HETE-d8 (LMFA03060080) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D INCHIAUX=JSFATNQSLKRBCI-JCAMWLGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000NZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000NZ SCANS=412 114.0 302570.7 127.03 518692.6 139.08 259346.3 142.8 259346.3 180.96 648365.7 182.22 19623870.0 183.12 475468.2 183.36 1080609.5 185.16 302570.7 188.04 259346.3 189.12 302570.7 190.2 259346.3 207.12 302570.7 209.0775 1253507.1 210.2475 2290892.3 211.032 1599302.1 211.68 605141.3 225.24 302570.7 226.2015 12016378.0 227.475 648365.8 239.28 389019.4 255.36 302570.7 263.04 389019.4 263.28 389019.4 264.1942 14350494.0 265.1942 19969664.0 265.8 1210282.6 266.28 518692.6 266.7943 1556077.8 267.1714 518692.6 267.84 302570.7 269.04 259346.3 283.24 2463789.8 289.08 259346.3 291.24 345795.1 308.0867 10028056.0 309.1773 10633198.0 309.96 561916.9 327.0211 110913760.0 327.931 6872676.5 328.56 864487.6 328.92 259346.3 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O0 PEPMASS=330.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-19 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 INCHIAUX=JBSCUHKPLGKXKH-LNTVGFLJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O0 SCANS=413 109.2 203087.1 116.916 118467.5 120.8667 236934.9 121.92 236934.9 122.16 84619.6 123.015 372326.3 123.3333 896967.9 123.72 186163.2 123.96 220011.0 124.44 67695.7 125.04 67695.7 125.76 118467.5 127.68 101543.5 131.64 67695.7 133.08 84619.6 149.115 118467.5 149.928 270782.8 160.8 101543.5 162.24 84619.6 162.84 84619.6 163.2 135391.4 171.12 101543.5 175.1248 8360418.0 176.3082 626185.2 177.0 186163.2 177.24 135391.4 177.72 67695.7 178.92 101543.5 179.28 84619.6 183.0847 541565.6 183.84 67695.7 184.22 84619.6 187.08 152315.3 188.4 203087.1 188.94 355402.4 190.8 84619.6 193.08 287706.7 193.68 101543.5 201.06 355402.4 205.14 676956.9 205.92 67695.7 206.4 101543.5 206.88 67695.7 208.08 118467.5 208.37 169239.2 212.4 101543.5 213.48 67695.7 214.261 2149338.3 214.68 456945.9 214.875 456945.9 216.84 135391.4 218.64 406174.2 219.1289 3858654.5 219.72 846196.2 220.68 84619.6 221.505 186163.2 222.045 456945.9 223.08 67695.7 223.44 67695.7 230.16 84619.6 240.12 67695.7 240.6 67695.7 240.96 67695.7 245.04 67695.7 267.24 507717.7 268.1604 16297738.0 269.13 253858.8 269.52 118467.5 269.76 270782.8 270.76 118467.5 271.44 67695.7 272.04 118467.5 282.84 84619.6 283.2 84619.6 284.1257 321554.5 286.2034 1861631.6 286.56 236934.9 286.8 101543.5 294.12 220011.0 294.36 152315.3 296.28 135391.4 297.84 101543.5 302.04 84619.6 302.4 118467.5 311.118 473869.8 311.52 84619.6 312.1107 7852700.5 312.8575 710804.8 313.2 558489.5 328.0146 321554.5 330.0447 19496360.0 330.6 2115490.3 332.0 118467.5 332.28 152315.3 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O1 PEPMASS=317.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-29 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-diHOME-(d4) (LMFA02000235) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D INCHIAUX=XEBKSQSGNGRGDW-LRVICGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O1 SCANS=414 95.88 33509.6 98.76 33509.6 110.73 67019.2 111.0 33509.6 121.8 33509.6 122.04 33509.6 124.68 33509.6 124.92 117283.6 125.52 67019.2 125.89 251322.0 126.36 117283.6 127.0696 368605.7 128.1055 351850.9 128.928 284831.7 129.24 284831.7 135.48 33509.6 136.92 83774.0 137.28 67019.2 138.36 351850.9 138.96 67019.2 139.35 50264.4 140.088 167548.0 140.94 134038.4 143.06 83774.0 147.0 134038.4 148.8 50264.4 150.96 67019.2 154.8 67019.2 155.04 83774.0 156.06 318341.3 156.48 83774.0 157.1891 502644.1 162.96 50264.4 165.12 167548.0 165.36 83774.0 166.015 452379.7 166.9 167548.0 167.16 83774.0 167.76 33509.6 170.88 83774.0 171.12 33509.6 172.125 1725744.8 172.44 402115.3 172.8 552908.5 181.68 50264.4 182.4 83774.0 185.22 134038.4 187.08 67019.2 189.12 33509.6 193.11 50264.4 199.92 167548.0 200.88 67019.2 201.2769 301586.5 202.065 603172.9 202.32 150793.2 202.9996 13253049.0 203.9755 770720.9 204.48 737211.3 205.56 184302.8 207.36 33509.6 213.0 67019.2 229.2 301586.4 254.76 33509.6 280.0371 820985.4 281.16 1156081.4 282.0 67019.2 282.96 117283.6 289.08 33509.6 299.1525 1591706.3 299.64 67019.2 299.88 134038.4 314.28 50264.4 317.0591 7790983.5 317.96 318341.3 318.96 83774.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O2 PEPMASS=317.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-29 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12,13 diHOME-(d4) (LMFA02000234) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCCCCC(=O)O)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCC INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-/i8D,11D,16D,17D INCHIAUX=CQSLTKIXAJTQGA-LZHWIENRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O2 SCANS=415 96.96 44343.8 99.99 44343.8 102.96 44343.8 112.92 73906.4 114.0 44343.8 115.2 44343.8 127.11 88687.6 128.0477 783407.3 129.0 192156.5 129.96 118250.2 130.44 44343.8 130.9736 1729408.6 131.97 206937.8 132.24 59125.1 139.05 59125.1 172.12 73906.3 177.0 73906.4 181.56 44343.8 182.28 162594.0 183.36 103468.9 184.0727 679938.4 185.0754 11470265.0 185.52 4020505.5 185.8427 2512816.0 186.12 1478127.0 186.4376 325187.9 187.3371 310406.7 188.74 88687.6 195.84 44343.8 197.4 73906.4 198.072 1152939.0 198.96 147812.7 201.6 44343.8 203.04 88687.6 214.08 44343.8 216.0267 133031.4 228.96 88687.6 236.86 73906.4 237.24 59125.1 254.88 73906.4 255.12 88687.6 257.28 44343.8 280.272 665157.1 281.06 931220.0 282.36 59125.1 283.05 44343.8 298.116 147812.7 299.0826 6134227.0 299.64 517344.4 299.976 236500.3 300.24 118250.2 314.16 162594.0 317.0507 10287764.0 318.6 59125.1 318.96 103468.9 321.6 103468.9 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O3 PEPMASS=311.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-18 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Arachidonic Acid (d8) (LMFA01030003) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i6D,7D,9D,10D,12D,13D,15D,16D INCHIAUX=YZXBAPSDXZZRGB-FBFLGLDDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O3 SCANS=416 211.32 3624799.8 212.18 8803085.0 212.88 7249599.5 213.36 5178285.5 266.4 3106971.3 267.1769 237683296.0 267.96 18641828.0 268.32 3106971.3 268.68 4142628.3 291.96 3624799.8 311.0135 1370692224.0 311.864 69906848.0 312.6059 12945714.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O4 PEPMASS=369.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-34 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-keto-PGF1alpha (LMFA03010001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 INCHIAUX=KFGOFTHODYBSGM-ZUNNJUQCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O4 SCANS=417 80.73 68481.8 83.04 91309.0 104.8029 730472.4 105.48 68481.8 105.99 68481.8 106.92 136963.6 108.84 91309.0 109.08 136963.6 112.8 182618.1 113.04 228272.6 113.4 45654.5 120.024 182618.1 121.08 1483772.1 121.44 251099.9 122.1086 890263.3 122.79 319581.7 123.12 159790.8 124.95 342408.9 125.28 91309.0 127.08 45654.5 129.36 114136.3 132.8743 433718.0 133.44 91309.0 135.09 593508.8 135.36 205445.4 137.0509 1894662.8 138.0 114136.3 138.96 136963.6 142.8 159790.8 143.04 45654.5 144.99 205445.4 147.0 182618.1 147.36 68481.8 147.96 91309.0 148.8 296754.4 149.04 91309.0 151.035 228272.6 159.12 68481.8 161.04 228272.6 162.9802 10363577.0 163.68 958745.0 163.9909 296754.4 164.28 205445.4 165.0 228272.6 167.28 68481.8 167.52 45654.5 171.0 182618.1 171.48 68481.8 171.84 68481.8 173.52 45654.5 174.24 114136.3 177.12 479372.5 177.6 45654.5 180.9943 68481.8 182.88 45654.5 183.96 114136.3 187.0953 3515398.5 187.68 114136.3 188.16 114136.3 188.9952 2054453.6 189.72 91309.0 190.44 68481.8 191.25 228272.6 196.95 114136.3 197.16 114136.3 203.04 182618.1 203.55 273927.2 204.0 273927.2 204.24 91309.0 205.1305 1552253.9 205.8 228272.6 207.0459 1278326.8 215.1333 182618.1 215.88 136963.6 217.92 68481.8 220.8 68481.8 223.2343 136963.6 227.1943 410890.7 227.76 45654.5 228.36 114136.3 229.2 45654.5 233.16 159790.8 234.0 68481.8 242.88 114136.3 243.204 228272.6 245.049 12897403.0 246.72 136963.6 249.24 91309.0 253.08 159790.8 261.12 159790.8 262.92 182618.1 263.3314 273927.2 264.12 68481.8 271.2277 1072881.4 278.76 205445.4 279.0 251099.9 281.04 182618.1 281.28 68481.8 288.9164 707645.1 289.32 68481.8 297.0 205445.4 306.84 388063.5 315.036 1004399.5 324.96 136963.6 333.0 525027.0 350.64 68481.8 368.9082 1529426.6 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O5 PEPMASS=369.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2 (LMFA03030002) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=XNRNNGPBEPRNAR-JQBLCGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O5 SCANS=419 107.04 95684.8 108.96 143527.2 122.88 191369.6 123.12 143527.2 125.0544 9664163.0 125.92 191369.6 126.12 621951.1 127.2 95684.8 133.2 143527.2 141.0546 1818010.9 150.96 669793.5 151.242 765478.3 151.56 95684.8 152.04 287054.3 159.0436 9616321.0 159.675 478423.9 162.84 95684.8 163.08 143527.2 167.16 191369.6 169.0105 29183858.0 170.04 526266.3 170.88 191369.6 177.0042 14496245.0 177.6 813320.6 177.84 526266.3 178.17 382739.1 179.64 143527.2 181.2 95684.8 191.1 621951.1 191.64 191369.6 195.0699 6602250.0 218.76 143527.2 244.92 143527.2 245.28 191369.6 271.2 191369.6 278.97 191369.6 279.48 95684.8 289.0028 4305815.5 289.68 95684.8 314.88 143527.2 315.27 287054.3 368.64 526266.3 369.0 526266.3 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O6 PEPMASS=351.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2 (LMFA03010003) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O6 SCANS=420 108.48 303133.5 108.8933 744054.9 109.152 165345.5 120.96 192903.1 122.76 137787.9 126.84 137787.9 135.015 358248.6 137.4 110230.4 146.88 137787.9 159.0 137787.9 161.115 248018.3 162.96 330691.1 163.2 275575.9 163.68 110230.4 164.04 165345.5 165.12 137787.9 171.0 385806.2 171.48 192903.1 173.08 716497.3 175.1957 1791243.3 175.56 275575.9 176.16 192903.1 187.0582 854285.3 189.0679 12483587.0 190.32 854285.2 190.56 192903.1 191.04 358248.6 191.4 137787.9 198.96 110230.4 199.8 110230.4 204.24 358248.7 206.04 165345.5 206.88 165345.5 207.24 220460.7 207.48 137787.9 209.1 248018.3 209.4 137787.9 214.92 220460.7 217.1933 1377879.4 217.56 110230.4 221.04 110230.4 229.065 303133.5 235.0 688939.7 243.0 110230.4 245.16 110230.4 251.16 110230.4 253.08 165345.5 253.56 165345.5 269.16 330691.1 271.1223 38167260.0 272.3815 606266.9 272.715 1350321.8 273.44 165345.5 273.75 192903.1 279.24 110230.4 289.0 110230.4 297.024 220460.7 315.0095 6641378.5 315.72 578709.4 316.08 137787.9 333.0027 8625525.0 333.8 110230.4 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O7 PEPMASS=351.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2 (LMFA03010004) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O7 SCANS=421 106.92 140176.5 121.128 747608.1 135.0 140176.5 135.24 140176.5 157.92 700882.6 158.52 140176.5 170.76 233627.5 171.18 186902.0 173.04 233627.5 174.84 373804.1 175.05 140176.5 175.32 233627.5 186.12 233627.5 187.09 2009196.9 189.0503 33455462.0 189.9527 747608.0 190.428 1308314.3 191.424 467255.1 192.84 186902.0 203.16 981235.6 203.535 327078.6 217.32 841059.1 217.64 373804.1 230.88 140176.5 233.0374 6027590.5 233.52 654157.1 233.88 186902.0 235.56 233627.5 253.08 186902.0 253.32 186902.0 269.04 327078.6 271.0773 46258252.0 271.93 2055922.3 272.76 233627.5 273.72 233627.5 276.24 186902.0 288.72 280353.0 289.2 373804.1 297.08 233627.5 315.0656 8457317.0 315.84 420529.6 316.2 186902.0 333.1667 934510.1 350.88 186902.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O8 PEPMASS=333.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGJ2 (LMFA03010019) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIAUX=UQOQENZZLBSFKO-POPPZSFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O8 SCANS=422 108.84 111870.1 109.24 83902.6 119.4 55935.0 120.9692 447480.3 121.92 55935.0 124.8 55935.0 131.28 97886.3 133.08 55935.0 134.04 83902.6 144.84 153821.4 147.12 139837.6 148.2 69918.8 158.06 223740.2 159.16 405529.0 159.96 335610.2 160.2 111870.1 160.68 111870.1 161.04 97886.3 161.64 97886.3 163.08 55935.0 164.88 55935.0 171.0743 489431.6 171.564 97886.3 173.025 97886.3 174.12 69918.8 175.1113 475447.8 177.36 55935.0 185.16 111870.1 186.72 167805.1 187.076 1510246.1 188.1086 111870.1 189.0293 17759376.0 189.72 866993.1 190.2787 1286505.9 190.9371 167805.1 191.64 83902.6 198.12 55935.0 199.116 97886.3 203.16 1146668.4 206.88 125853.8 212.84 83902.6 214.92 335610.2 215.2533 69918.8 217.195 908944.4 217.8 83902.6 225.0 97886.3 229.14 209756.4 231.09 349594.0 233.0498 3118378.5 234.6 97886.3 234.96 97886.3 235.52 55935.0 253.2 97886.3 255.0 97886.3 269.16 83902.6 271.0554 23324912.0 272.1048 629269.3 272.64 167805.1 273.0 307642.7 279.0 69918.8 288.9 69918.8 296.988 559350.4 297.84 139837.6 315.0013 5160007.5 315.84 251707.7 332.9657 2908622.0 333.924 167805.1 END IONS BEGIN IONS TITLE=GNPS2LIB000000000O9 PEPMASS=333.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGD2 (LMFA03010051) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6+,10-7-,16-12+/t17-,19+/m1/s1 INCHIAUX=QUGBPWLPAUHDTI-PLGLXCLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000O9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000O9 SCANS=423 122.88 875761.8 157.836 1423112.9 158.16 1642053.3 161.1 985232.0 171.0 656821.3 171.36 656821.3 189.24 1094702.3 199.68 547351.1 203.1213 11822784.0 204.51 985232.0 215.04 766291.6 215.28 547351.1 217.0843 6677683.5 217.6114 2517815.0 229.12 2408344.8 229.68 766291.6 243.15 656821.3 243.36 2846225.8 253.2 2189404.5 253.44 766291.6 271.1423 267216816.0 272.129 5035630.0 272.76 7772386.0 273.9496 2298874.8 288.888 3284106.5 297.1145 6349273.0 315.0408 41051332.0 315.84 1860993.8 316.188 1970464.0 333.0551 12041725.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OA PEPMASS=315.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 INCHIAUX=VHRUMKCAEVRUBK-GODQJPCRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OA SCANS=424 108.0 225819.1 109.02 376365.2 111.0 451638.3 118.8 376365.3 119.16 225819.1 123.12 301092.2 126.84 225819.1 127.2 376365.2 130.8 225819.1 136.8 376365.2 146.88 225819.1 147.96 225819.1 157.92 1129095.6 158.28 451638.3 173.04 526911.3 182.88 301092.2 185.4 301092.2 187.08 978549.6 189.2057 1430187.9 191.16 451638.3 199.08 225819.1 199.32 225819.1 203.2046 8129489.0 204.0 602184.4 211.2 376365.2 213.24 225819.1 215.04 451638.3 217.1673 2182918.3 217.44 376365.2 217.71 451638.3 229.005 752730.4 241.68 376365.2 242.91 376365.3 243.36 225819.1 252.96 1129095.8 253.2 526911.3 253.44 526911.3 255.12 752730.4 255.48 752730.4 268.92 376365.3 269.16 903276.6 271.1423 125931808.0 271.8702 6849847.5 272.694 3086194.8 273.81 1806553.1 274.32 301092.2 275.4 301092.2 279.96 225819.1 280.92 602184.4 284.16 301092.2 296.9723 2484010.5 313.2 526911.3 314.9963 35604152.0 315.7718 2935648.8 316.2 903276.6 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OB PEPMASS=353.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-33 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha (LMFA03110001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OB SCANS=427 107.16 69833.8 108.9 139667.6 110.8571 2688601.5 111.48 349169.0 112.08 139667.6 113.04 419002.8 113.28 279335.2 118.92 453919.8 120.0 104750.7 123.0267 244418.3 124.8 104750.7 132.84 69833.8 136.8 523753.6 145.2 209501.4 146.94 453919.7 147.36 244418.3 149.16 139667.6 151.08 139667.6 153.0 174584.5 153.24 139667.6 155.16 139667.6 157.08 69833.8 162.8914 523753.6 163.2 209501.4 163.44 314252.1 165.0909 4888366.5 166.14 104750.7 171.0857 2863186.0 171.6 209501.4 173.0486 2339432.5 174.6 174584.5 175.0733 1396676.1 176.04 209501.4 177.72 174584.5 181.0523 698338.1 188.88 139667.6 189.12 104750.7 189.48 104750.7 191.0244 1606177.6 191.76 209501.4 193.0625 22626154.0 194.4686 523753.6 195.36 279335.2 197.16 104750.7 198.96 523753.6 201.0867 733255.0 202.32 104750.7 203.4 104750.7 205.2 139667.6 209.01 314252.1 211.08 279335.2 211.47 104750.7 215.16 139667.6 217.2 1431593.0 219.12 1117340.9 219.48 279335.2 227.16 139667.6 227.76 139667.6 229.128 2199765.0 229.8 279335.2 235.16 1012590.2 239.28 139667.6 245.04 733255.0 245.32 1012590.2 246.36 139667.6 247.2015 8100722.0 247.7492 838005.7 248.16 69833.8 250.2 104750.7 253.08 104750.7 255.0525 4678865.0 261.12 104750.7 263.2089 1466509.9 263.52 1466509.9 264.0 69833.8 264.96 104750.7 265.2 104750.7 270.99 209501.4 273.06 2758435.5 273.84 139667.6 281.04 453919.8 281.25 209501.4 288.96 174584.5 291.012 5028034.0 291.72 279335.2 292.13 244418.3 298.92 523753.6 299.4 279335.2 309.06 1920429.8 309.68 139667.6 310.08 244418.3 317.1733 1012590.2 335.16 174584.5 353.0615 7053214.5 353.52 314252.1 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OC PEPMASS=335.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4 (LMFA03020001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-AMOLWHMGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OC SCANS=428 70.704 1399937.5 105.84 215375.0 106.95 323062.5 109.0065 9907250.0 109.8 538437.5 110.9511 4845937.5 111.96 323062.5 113.04 646125.0 121.1067 538437.5 123.008 17122312.0 125.04 753812.5 129.064 12599438.0 129.96 753812.5 132.72 753812.5 133.08 2476812.5 133.32 646125.0 133.56 646125.0 134.04 538437.5 135.1523 9584188.0 136.96 430750.0 139.245 1076875.0 140.88 1076875.0 145.2 215375.0 148.92 430750.0 151.0807 29829438.0 151.8 1507625.0 152.16 1184562.5 152.76 861500.0 153.0675 2799875.0 155.28 1076875.0 157.08 215375.0 158.4 323062.5 158.955 1723000.0 159.24 538437.5 161.28 1399937.5 161.76 430750.0 162.84 1507625.0 163.06 538437.5 166.8 1292250.0 167.64 323062.5 174.96 861500.0 175.38 323062.5 176.04 538437.5 177.0475 14753188.0 177.6 861500.0 177.84 323062.5 178.8429 1830687.5 179.16 753812.5 179.4 323062.5 181.0924 9907250.0 181.78 538437.5 182.04 538437.5 182.52 323062.5 187.2 430750.0 187.44 538437.5 191.16 538437.5 195.0644 94980376.0 196.2818 1615312.5 197.41 2261437.5 203.1158 19491438.0 204.44 646125.0 205.1143 1615312.5 207.0 215375.0 217.08 323062.5 227.16 1076875.0 230.76 215375.0 239.16 538437.5 239.52 430750.0 245.1 2799875.0 246.6 430750.0 255.156 5276687.5 255.36 1938375.0 255.885 538437.5 256.8 538437.5 257.16 538437.5 257.4 215375.0 257.64 215375.0 271.32 323062.5 272.64 1184562.5 273.0331 17014624.0 273.72 861500.0 274.92 538437.5 275.76 323062.5 291.12 538437.5 298.95 4199812.5 299.304 1292250.0 317.0526 33490812.0 317.64 1399937.5 317.88 753812.5 318.135 753812.5 318.84 430750.0 335.019 80765624.0 335.82 4953625.0 336.24 1076875.0 336.48 538437.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OD PEPMASS=335.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-23 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5,12-DiHETE (LMFA03060052) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/CC(O)/C=C/C=C/C=C/C(O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6+,14-10+,15-11+ INCHIAUX=VNYSSYRCGWBHLG-XUOUMLBJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OD SCANS=429 58.7143 963269.9 70.32 1123814.9 70.8 642179.9 71.04 802724.9 92.76 481634.9 93.0 321089.9 106.8 802724.9 108.9 4816349.0 109.44 963269.9 110.76 2408174.8 111.0 2247629.8 112.8 802724.9 120.84 481634.9 121.08 642179.9 123.0 10917058.0 123.48 963269.9 129.0 5779619.0 129.36 1605449.8 130.08 802724.9 132.96 963269.9 133.2 321089.9 135.1629 5458529.0 135.84 642179.9 138.86 1123814.9 140.9 802724.9 141.3333 963269.8 142.92 481634.9 151.0555 29058640.0 152.112 2087084.8 153.0 1123814.9 153.36 963269.9 154.92 642179.9 159.36 481634.9 160.08 642179.9 161.12 3531989.5 162.27 481634.9 163.128 2247629.8 168.12 321089.9 177.072 12683053.0 177.6 1123814.8 179.4 481634.9 181.095 1605449.8 195.0697 113665840.0 196.2655 2087084.6 198.24 321089.9 203.0283 11880328.0 203.5275 3210899.5 204.72 481634.9 205.2 963269.8 227.16 642179.9 231.12 321089.9 239.04 321089.9 245.1171 2568719.5 255.1059 5619074.0 273.1628 12040873.0 273.96 642179.9 274.7143 481634.9 275.16 321089.9 299.0572 2247629.5 317.0635 33553900.0 317.64 3210899.5 335.0049 70639792.0 336.21 963269.9 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OE PEPMASS=438.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTE4 (LMFA03020002) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 INCHIAUX=OTZRAYGBFWZKMX-FRFVZSDQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OE SCANS=430 108.6 82514.3 112.8 192533.3 113.16 110019.0 113.52 192533.3 115.08 275047.6 119.8766 1375238.0 128.49 110019.0 128.92 110019.0 136.8 302552.3 159.975 247542.8 162.6 137523.8 163.1116 797638.1 163.32 797638.1 189.0 82514.3 195.0 275047.6 195.36 82514.3 203.2286 770133.3 203.88 165028.6 221.88 55009.5 235.0142 3493104.5 235.5709 715123.8 236.04 110019.0 244.08 82514.3 255.088 1347733.3 255.72 137523.8 265.2 55009.5 273.0 660114.3 273.24 220038.1 273.54 110019.0 279.0 82514.3 288.9729 6216075.5 289.8 110019.0 290.04 110019.0 299.04 742628.5 299.76 110019.0 306.99 357561.9 307.44 110019.0 314.76 110019.0 315.0 55009.5 317.0684 4895847.0 322.065 275047.6 331.8 110019.0 333.0479 16667884.0 333.6 1732799.9 333.8477 302552.3 351.0126 4950856.5 351.8 110019.0 357.96 55009.5 419.9379 5583466.0 437.9242 4978361.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OF PEPMASS=319.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S-HETE (LMFA03060002) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 INCHIAUX=KGIJOOYOSFUGPC-JGKLHWIESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OF SCANS=431 58.53 1014015.4 58.9 298239.8 111.0 417535.7 114.24 298239.8 115.005 13003256.0 115.32 3877117.3 115.5741 2147326.8 116.16 298239.8 117.0 238591.8 123.12 596479.6 128.88 835071.5 129.12 298239.8 129.36 238591.8 136.92 238591.8 151.08 238591.8 162.84 357887.8 163.44 477183.7 165.24 477183.7 167.16 238591.8 177.23 1192959.3 177.48 238591.8 203.2018 22427634.0 204.0 596479.6 204.36 477183.7 204.96 656127.6 205.44 596479.6 211.08 298239.8 212.88 417535.7 215.04 477183.7 219.12 238591.8 223.08 298239.8 245.28 298239.8 247.2 1312255.1 247.44 298239.8 257.1253 103429568.0 258.6505 2564862.5 259.2 238591.8 259.68 1192959.3 265.68 238591.8 273.12 238591.8 275.16 775423.5 282.84 656127.6 301.0195 26483694.0 301.68 5070077.0 302.16 894719.4 319.0604 39308008.0 319.9143 2803454.3 320.235 656127.6 320.52 238591.8 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OG PEPMASS=349.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A5 (LMFA03040012) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=ZZMKOZNTEJVKRY-YJUORNCYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OG SCANS=432 58.44 251038.6 58.74 179313.3 80.64 143450.6 82.68 107588.0 92.88 143450.6 105.86 322763.8 106.2 107588.0 106.44 71725.3 106.86 286901.2 108.96 286901.2 111.0 609665.1 111.36 71725.3 114.9632 9790503.0 115.56 896566.3 115.88 286901.2 116.76 466214.5 116.96 143450.6 117.72 394489.2 118.9647 3873166.3 119.88 179313.3 121.0277 7172530.0 121.56 358626.5 121.92 286901.2 122.16 143450.6 123.36 107588.0 125.28 143450.6 126.8 215175.9 128.88 107588.0 129.24 71725.3 130.8 215175.9 131.4 107588.0 132.72 1757269.9 133.0255 681390.4 133.44 179313.3 135.0648 5845612.0 136.0286 286901.2 137.024 860703.6 139.68 107588.0 140.16 107588.0 142.8267 251038.5 143.88 537939.8 144.8945 860703.6 145.92 107588.0 148.92 286901.2 151.08 107588.0 156.96 107588.0 159.036 251038.5 159.36 215175.9 161.04 358626.5 161.28 322763.8 162.96 717253.0 165.0 286901.2 168.96 215175.9 169.68 215175.9 171.0257 2223484.3 171.78 215175.9 173.16 645527.7 174.96 860703.6 175.3 179313.3 177.0 286901.2 177.6 143450.6 177.84 71725.3 183.0 71725.3 184.92 71725.3 186.98 179313.3 187.2 286901.2 189.1299 4769732.5 190.008 215175.9 191.04 143450.6 192.96 143450.6 193.56 71725.3 196.92 681390.4 197.16 143450.6 199.2 179313.3 203.085 286901.2 207.0 394489.2 213.12 179313.3 213.84 107588.0 215.0776 18433402.0 216.5271 1291055.4 217.32 358626.5 217.68 107588.0 219.0 358626.5 222.96 107588.0 224.76 71725.3 231.12 179313.3 233.0737 3550402.5 234.0 215175.9 234.48 107588.0 234.84 251038.5 242.88 107588.0 250.92 179313.3 251.16 215175.9 251.82 71725.3 262.0714 1040016.9 262.56 143450.6 262.8 286901.2 268.98 1147604.8 287.28 179313.3 305.04 466214.4 330.96 71725.3 349.1057 1864857.9 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OH PEPMASS=351.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-21 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin B4 (LMFA03040002) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 INCHIAUX=UXVRTOKOJOMENI-WLPVFMORSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OH SCANS=433 68.88 271338.4 70.56 203503.8 108.72 474842.3 109.2 1560196.0 109.8 339173.0 110.904 2442046.0 111.24 271338.4 112.8 203503.8 113.04 203503.8 113.64 203503.8 114.96 271338.4 117.0 203503.8 118.92 339173.0 121.08 678346.1 122.16 135669.2 122.88 474842.3 123.156 949684.5 127.2 135669.2 128.16 203503.8 129.0116 7326138.0 133.32 407007.7 135.12 407007.7 136.86 339173.1 137.28 746180.7 139.2 271338.4 147.108 610511.5 148.9629 1221023.0 149.4 271338.4 151.08 203503.8 154.95 6308618.5 155.76 407007.7 156.12 203503.8 156.96 474842.3 158.808 746180.7 159.1875 881849.9 159.48 407007.7 159.72 474842.3 161.04 610511.5 163.1175 18925856.0 164.0475 1017519.1 165.0138 3323895.8 165.6 407007.7 166.2 407007.7 171.066 1763699.8 173.28 339173.0 174.99 610511.5 175.56 814015.3 176.64 203503.8 177.12 7054799.5 177.72 135669.2 178.2 407007.7 178.44 203503.8 179.24 474842.3 181.1077 6037280.0 185.13 203503.8 187.56 542676.9 189.106 8886334.0 189.48 1560196.0 189.72 746180.7 190.08 203503.8 191.06 2577715.0 192.84 339173.1 193.32 135669.2 194.88 271338.4 195.12 135669.2 201.1743 3866572.8 201.6 407007.7 201.84 203503.8 202.2 407007.7 203.04 814015.3 205.2 271338.4 205.56 339173.0 207.0739 3120392.0 207.84 135669.2 208.92 271338.4 210.96 203503.8 215.16 1221022.9 215.52 203503.8 217.1657 1288857.5 217.68 271338.4 219.0 203503.8 219.36 203503.8 221.0572 22928098.0 222.54 135669.2 231.0 271338.4 231.48 339173.0 233.0469 10921372.0 234.0 271338.4 234.26 339173.0 234.84 135669.2 237.27 203503.8 242.88 474842.3 244.92 339173.0 250.88 1288857.6 251.28 474842.3 252.96 678346.1 253.2 542676.8 255.24 203503.8 261.0 339173.0 261.24 542676.9 261.96 339173.0 271.2288 6037280.0 271.752 407007.7 272.16 542676.9 273.08 407007.7 287.16 203503.8 288.96 1628030.6 297.075 1899369.0 297.36 474842.3 297.6 542676.9 307.08 135669.2 315.0377 22995932.0 315.84 407007.7 316.14 542676.9 333.0232 9971687.0 333.48 746180.7 333.96 203503.8 334.2 135669.2 334.56 203503.8 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OI PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGJ2 (LMFA03010019) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 INCHIAUX=UQOQENZZLBSFKO-POPPZSFYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OI SCANS=434 120.7 2592.5926 121.3 2222.2222 134.8 2222.2222 156.9 3333.3333 158.4 2222.2222 159.1 4074.0741 161.1 2962.963 161.3 2222.2222 170.7 2592.5926 171.0 2962.963 174.7 3333.3333 175.0 4444.4444 187.0 3333.3333 189.2 147040.0 190.6 2222.2222 191.0 2592.5926 200.6 2592.5926 201.2 4444.4444 203.2 6666.6667 206.8 4444.4444 214.9 5185.1852 217.0 6666.6667 219.2 2222.2222 228.9 6296.2963 229.1 5925.9259 229.4 2592.5926 231.0 4074.0741 233.1 99630.0 235.0 7037.037 242.9 2962.963 244.7 3333.3333 245.1 2592.5926 249.2 5925.9259 251.1 3703.7037 253.2 3703.7037 264.8 2222.2222 268.9 2592.5926 269.2 2592.5926 271.3 195190.0 272.5 3703.7037 272.7 7037.037 273.2 7777.7778 289.0 4444.4444 290.7 2222.2222 291.1 2222.2222 292.9 6296.2963 293.2 6666.6667 297.3 3703.7037 313.1 4814.8148 314.9 36296.0 333.2 15185.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OJ PEPMASS=349.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-21 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E1 (LMFA03140003) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 INCHIAUX=AOPOCGPBAIARAV-OTBJXLELSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OJ SCANS=435 109.0423 2734031.8 109.56 95930.9 109.83 71948.2 110.88 215844.6 111.12 119913.7 112.56 95930.9 112.92 71948.2 114.6 47965.5 115.08 143896.4 119.16 71948.2 123.0 263810.1 123.36 119913.7 128.9472 1702774.1 129.6 119913.7 132.84 215844.6 133.08 191861.9 134.9333 719482.0 135.675 143896.4 137.04 119913.7 141.12 47965.5 142.92 71948.2 143.28 143896.4 147.0 119913.7 149.16 71948.2 150.24 71948.2 150.6 119913.7 150.9257 911343.9 153.0 119913.7 153.36 143896.4 155.04 191861.9 155.28 143896.4 158.9834 743464.8 160.095 167879.1 161.0394 9425215.0 162.12 359741.0 162.72 167879.1 163.2 191861.9 163.44 95930.9 166.8 95930.9 167.04 95930.9 168.84 119913.7 173.04 47965.5 175.26 167879.1 176.9067 575585.6 177.24 143896.4 177.72 47965.5 179.04 1606843.3 179.64 95930.9 180.06 71948.2 180.96 1223119.5 182.28 95930.9 187.04 95930.9 187.56 71948.2 189.36 71948.2 195.0689 8250061.0 196.26 191861.9 198.9882 455671.9 199.53 71948.2 200.76 47965.5 201.18 119913.7 204.12 47965.5 204.36 47965.5 205.0238 3741306.5 205.8 239827.3 206.28 95930.9 211.2 95930.9 215.16 479654.7 215.4 71948.2 217.01 383723.8 217.44 71948.2 219.0 191861.9 221.16 47965.5 222.96 71948.2 229.088 1175154.0 229.56 95930.9 229.92 167879.1 231.0 167879.1 233.16 47965.5 235.08 47965.5 241.176 287792.8 250.92 119913.7 259.08 119913.7 263.88 47965.5 268.92 263810.1 269.16 191861.9 273.12 335758.3 274.68 95930.9 277.08 71948.2 285.24 95930.9 287.04 191861.9 290.91 599568.4 291.24 95930.9 291.72 71948.2 294.72 71948.2 295.02 47965.5 313.0094 1127188.5 330.9789 3429531.0 331.56 191861.9 332.04 191861.9 349.0222 11487730.0 349.92 167879.1 350.28 167879.1 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OK PEPMASS=375.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-24 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D1 (LMFA04030011) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 INCHIAUX=OIWTWACQMDFHJG-CCFUIAGSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OK SCANS=436 68.76 154512.5 96.912 339927.6 104.88 123610.0 105.72 154512.5 106.92 185415.0 107.16 123610.0 108.96 247220.1 111.0 370830.1 112.92 92707.5 114.84 494440.2 115.368 185415.0 116.96 772562.8 119.0032 5778769.0 119.9908 648952.7 120.924 8807215.0 121.68 679855.2 121.92 278122.6 123.0 185415.1 124.92 123610.0 126.84 216317.6 129.12 123610.0 130.8 185415.0 133.175 2348590.8 134.9744 10692268.0 135.9943 185415.0 136.9694 1236100.4 137.4 154512.5 138.96 154512.5 140.9745 3059348.5 141.576 247220.1 142.01 309025.1 142.9286 772562.8 144.6 154512.5 144.9075 432635.2 145.44 247220.1 146.88 61805.0 147.48 92707.5 149.16 61805.0 151.56 92707.5 152.88 92707.5 153.18 61805.0 155.16 92707.5 158.94 494440.2 159.24 216317.6 159.6 92707.5 161.16 185415.0 162.92 679855.2 163.8 61805.0 164.16 123610.0 167.04 92707.5 168.12 92707.5 168.84 92707.5 171.0 957977.8 171.3764 2935738.5 171.96 61805.0 172.92 61805.0 173.4 61805.0 173.64 154512.5 174.912 309025.1 175.44 309025.1 176.96 123610.0 177.48 123610.0 185.16 309025.1 186.36 154512.5 186.96 123610.0 189.0 648952.7 189.24 278122.6 189.48 278122.6 190.32 123610.0 197.03 1637833.0 197.4 309025.1 197.6743 185415.0 198.84 92707.5 199.2 92707.5 202.92 185415.0 203.28 92707.5 203.64 61805.0 213.12 216317.6 214.08 123610.0 215.0826 26761572.0 216.12 401732.6 216.54 370830.1 217.08 278122.6 217.56 309025.1 221.04 92707.5 223.2 185415.0 227.04 61805.0 230.88 185415.0 233.0499 7045772.0 233.856 247220.1 234.48 216317.6 234.72 92707.5 240.96 123610.0 243.36 61805.0 259.44 185415.0 276.84 92707.5 287.16 61805.0 288.12 123610.0 295.04 1112490.4 312.84 185415.0 313.2 216317.6 314.88 185415.0 315.18 154512.5 331.05 494440.2 331.32 154512.5 356.76 525342.6 356.97 185415.0 374.9027 3924618.8 375.38 154512.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OL PEPMASS=361.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-21 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,17-DiHDPA (LMFA04030019) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=JUBMLVBCKBUAQW-STWMVWSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OL SCANS=437 96.72 453498.7 97.14 226749.4 99.12 340124.0 111.12 453498.7 120.72 340124.0 120.96 680248.1 124.92 1700620.1 125.21 1360496.1 125.88 226749.4 129.0 340124.0 132.72 226749.4 133.14 453498.7 133.44 453498.7 135.12 453498.7 138.96 453498.7 140.04 340124.0 142.68 2154118.8 142.9418 9183349.0 143.52 680248.1 144.0 1360496.1 144.72 226749.4 144.96 340124.0 146.9346 3854739.0 149.04 1020372.1 151.08 566873.4 157.08 1360496.1 157.32 340124.0 160.92 453498.7 165.0 453498.7 175.56 1020372.1 188.88 566873.4 189.165 566873.4 198.6 453498.7 199.1413 22108062.0 199.8 1133746.8 200.4 226749.4 201.0889 22334812.0 201.6 2494243.0 201.8087 2494243.0 202.56 566873.4 202.92 906997.4 205.2 906997.4 211.32 1247121.5 217.56 226749.4 219.0 680248.1 219.48 340124.0 226.68 340124.0 227.04 1700620.1 227.292 1020372.1 228.84 340124.0 229.08 1020372.1 229.56 453498.7 231.12 566873.4 237.12 340124.0 244.68 680248.1 245.1 7142605.0 248.9733 1020372.1 255.0343 680248.1 263.0335 11790966.0 263.52 1020372.1 263.88 340124.0 273.0 566873.4 273.96 793622.8 274.68 906997.4 280.68 453498.7 281.1413 36279896.0 282.36 340124.0 282.84 566873.4 291.0 793622.8 291.96 566873.4 299.28 1020372.1 307.2 566873.4 325.0571 9183349.0 343.0071 27550046.0 343.8 1473870.8 361.0074 15872455.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OM PEPMASS=359.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-21 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Protectin DX (LMFA04040003) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-XLBFCUQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OM SCANS=438 92.82 38333332.0 93.36 5000000.0 108.72 3333333.3 110.64 8333333.0 111.36 5000000.0 118.8 8333333.5 122.98 35000000.0 123.36 8333333.5 132.96 3333333.3 134.94 13333333.0 135.7705 60000000.0 136.956 58333336.0 137.52 6666666.5 147.12 5000000.0 151.08 6666666.5 152.9809 231666672.0 153.5815 23333334.0 153.98 16666667.0 158.64 5000000.0 160.56 6666666.5 160.98 21666668.0 162.96 40000000.0 163.32 6666666.5 171.36 6666666.5 175.08 8333333.5 177.36 11666667.0 180.96 13333333.0 182.88 6666666.5 187.4 6666666.5 188.2154 65000000.0 188.964 15000000.0 196.92 11666667.0 198.96 18333334.0 201.16 28333334.0 202.8 6666666.5 203.04 11666667.0 206.04 21666666.0 206.4 6666666.5 217.08 100000000.0 217.4057 25000000.0 218.892 21666666.0 219.24 8333333.0 223.05 16666666.0 224.88 5000000.0 226.92 18333334.0 228.0 8333333.5 232.92 11666667.0 242.91 25000000.0 243.288 16666667.0 244.965 10000000.0 245.36 6666666.5 246.96 18333332.0 252.96 10000000.0 253.32 3333333.3 260.8886 58333332.0 271.2 6666666.5 272.112 33333332.0 279.0 10000000.0 297.048 105000000.0 304.92 5000000.0 313.32 5000000.0 314.88 30000000.0 322.8 3333333.3 323.16 16666667.0 340.9657 58333336.0 341.88 13333333.0 359.0333 470000000.0 360.0 6666666.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ON PEPMASS=319.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-19 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HETE (LMFA03060001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 INCHIAUX=JSFATNQSLKRBCI-VAEKSGALSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ON USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ON SCANS=439 112.9886 4066057.5 113.28 369641.6 113.76 369641.6 114.84 369641.6 117.0 554462.4 148.8 739283.2 149.16 369641.6 162.84 924104.0 163.24 739283.2 165.24 924104.0 166.92 739283.2 169.2 554462.4 175.1106 31973998.0 175.8 2772312.0 176.24 1848208.0 177.04 1293745.5 177.24 1293745.5 180.96 739283.2 183.048 2217849.5 185.04 554462.4 198.6 554462.4 201.48 739283.2 203.2231 5544624.0 203.88 739283.2 205.08 2033028.8 205.56 369641.6 205.92 369641.6 211.2 1848208.0 217.08 369641.6 219.091 17927618.0 219.96 369641.6 220.44 554462.4 221.08 1478566.4 221.28 1478566.4 222.96 924104.0 257.1111 72080112.0 257.76 5359803.0 258.12 2587491.0 258.6825 2957132.8 273.0 369641.6 275.16 8316935.5 282.96 739283.2 301.0638 55815880.0 302.0592 3511595.0 302.4343 554462.4 317.088 2587491.3 318.9942 112740688.0 319.56 6468728.0 319.9527 2033028.8 320.76 924104.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OO PEPMASS=303.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Arachidonic acid (LMFA01030001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- INCHIAUX=YZXBAPSDXZZRGB-DOFZRALJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OO SCANS=440 125.04 793610.4 205.2218 23808314.0 206.64 577171.3 231.12 793610.4 243.0 1010049.7 259.2034 128853480.0 260.16 2597270.5 260.6956 3390881.0 261.0 721464.1 261.708 1875806.5 267.1371 4617370.0 269.04 1154342.5 285.1173 11832010.0 285.8585 1298635.3 301.1657 1731513.6 303.0429 303375616.0 304.4143 4617369.5 304.7528 2020099.3 305.92 1731513.8 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OP PEPMASS=301.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-16 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=EPA (LMFA01030759) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- INCHIAUX=JAZBEHYOTPTENJ-JLNKQSITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OP SCANS=441 151.08 1024576.4 165.06 512288.2 177.12 768432.3 191.04 1024576.4 203.1086 4610593.5 203.76 1024576.4 239.16 1793008.6 241.104 2817585.0 242.76 1024576.4 255.0 1024576.4 257.1349 108348952.0 258.0 3329873.3 258.24 2817585.0 258.48 1280720.5 258.84 1280720.5 264.96 1024576.4 283.08 1280720.5 301.0251 95029456.0 301.92 6915890.5 302.28 1024576.4 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OQ PEPMASS=359.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-14 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(R)-Neuroprotectin D1 (LMFA04040008) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1 INCHIAUX=CRDZYJSQHCXHEG-HBMALMRFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OQ SCANS=442 92.88 39442544.0 109.17 4264059.0 117.12 3198044.3 118.92 4264059.0 119.16 4264059.0 123.0126 34112472.0 134.88 4264059.0 135.12 11726162.0 135.92 34112472.0 136.32 5330074.0 137.0112 27716384.0 149.04 3198044.3 153.0343 117261624.0 157.08 4264059.0 159.12 5330074.0 161.104 24518340.0 163.08 7462103.5 173.04 6396088.5 187.08 9594133.0 188.1127 50102692.0 188.48 4264059.0 189.12 10660148.0 189.48 6396088.5 197.16 2132029.5 198.96 8528118.0 199.26 12792177.0 199.56 4264059.0 201.2057 12792178.0 204.48 4264059.0 206.04 7462103.0 206.28 9594133.0 206.52 3198044.3 209.52 3198044.3 217.1023 61828856.0 217.56 4264059.0 217.965 5330074.0 218.868 13858192.0 219.12 9594133.0 222.96 5330074.0 223.2 12792177.0 225.18 2132029.5 227.04 4264059.0 227.28 6396088.5 227.64 3198044.3 228.99 3198044.3 243.0089 29848414.0 243.48 9594133.0 244.92 9594133.0 245.64 4264059.0 246.9429 18122252.0 247.68 3198044.3 253.2 4264059.0 255.36 4264059.0 261.0 12792177.0 261.24 5330074.0 271.08 4264059.0 271.92 6396088.5 272.16 7462103.5 272.52 3198044.3 279.0 15990221.0 279.36 4264059.0 283.2 2132029.5 290.04 5330074.0 295.32 5330074.0 297.114 86347192.0 322.8 5330074.0 323.16 5330074.0 341.112 58630812.0 358.9706 138581920.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OR PEPMASS=327.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-19 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=DHA (LMFA01030185) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- INCHIAUX=MBMBGCFOFBJSGT-KUBAVDMBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OR SCANS=444 107.016 2982643.3 107.52 1118491.3 117.36 1491321.6 126.72 1118491.3 147.12 1491321.6 160.92 1118491.3 162.96 2236982.5 163.335 2609813.0 177.22 2982643.5 189.12 2236982.5 191.04 23115486.0 191.76 2236982.5 205.2 1864152.1 229.049 53314752.0 229.8 1864152.1 239.16 2609813.0 241.44 1491321.6 249.18 4101134.5 255.1569 4473965.0 265.08 1118491.3 267.24 1864152.1 283.0779 369847776.0 284.06 6338118.0 284.66 1864152.1 284.88 1864152.1 285.81 1118491.3 299.1382 10812082.0 299.4 10812082.0 309.12 4846795.5 326.9969 328463584.0 327.5947 29080774.0 328.92 2236982.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OS PEPMASS=325.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-19 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-JSEKUSAISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OS SCANS=445 106.8 24752.8 108.72 18564.6 110.88 204210.7 112.8 43317.4 114.72 30941.0 119.0509 198022.5 119.52 43317.4 120.72 18564.6 121.68 18564.6 123.24 30941.0 134.88 18564.6 136.9973 946795.3 138.0 55693.8 139.06 167081.5 144.864 136140.5 148.92 37129.2 150.93 24752.8 151.2 37129.2 152.88 30941.0 161.64 18564.6 162.96 55693.8 163.2 43317.4 164.76 30941.0 165.12 80446.6 165.36 61882.0 169.32 37129.2 176.928 37129.2 178.92 24752.8 179.16 30941.0 182.88 24752.8 206.76 24752.8 207.24 24752.8 209.16 24752.8 213.0 18564.6 218.64 49505.6 219.02 278469.2 219.48 74258.5 219.72 37129.2 220.8 30941.0 222.12 18564.6 224.88 24752.8 237.0588 1293334.6 243.12 105199.5 244.2 18564.6 244.92 18564.6 245.52 18564.6 253.08 18564.6 256.92 18564.6 261.0 18564.6 262.98 111387.7 264.84 24752.8 281.28 105199.5 306.9415 99011.3 324.9953 5544631.0 325.5333 259904.6 325.8 92823.1 326.1347 55693.8 327.12 18564.6 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OT PEPMASS=359.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-22 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Maresin 1 (LMFA04050001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 INCHIAUX=HLHYXXBCQOUTGK-FHCQLJOMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OT SCANS=446 80.76 3317369.3 104.76 3317369.3 108.72 8293423.5 108.96 6634738.5 111.0 4976054.0 111.84 8293423.5 112.8 9952108.0 118.8 3317369.3 119.88 4976054.0 121.08 11610793.0 123.0537 102838448.0 123.96 8293423.5 133.08 3317369.3 135.0 21562900.0 135.96 3317369.3 136.56 4976054.0 136.936 16586847.0 139.56 6634738.5 142.08 6634738.5 147.12 9952108.0 149.07 29856324.0 150.96 21562900.0 154.8 6634738.5 159.0 23221584.0 160.14 9952108.0 160.68 3317369.3 161.04 28197640.0 161.28 8293423.5 162.84 6634738.5 164.88 4976054.0 165.12 4976054.0 175.08 3317369.3 177.0078 245485328.0 177.84 9952108.0 179.1514 49760540.0 181.08 3317369.3 183.0 9952108.0 185.04 6634738.5 187.18 24880270.0 187.68 6634738.5 189.12 8293423.5 199.32 4976054.0 201.0 58053964.0 201.6 4976054.0 203.04 8293423.0 204.72 13269477.0 205.2 6634738.5 206.89 39808432.0 208.92 4976054.0 220.92 14928162.0 225.12 6634738.5 227.97 36491064.0 228.24 11610792.0 231.36 3317369.3 231.9943 24880270.0 243.0436 58053964.0 243.6 4976054.0 246.12 4976054.0 248.88 6634738.5 250.08 99521080.0 250.56 9952108.0 250.86 3317369.3 261.6 4976054.0 269.04 11610793.0 278.88 24880270.0 279.24 9952108.0 280.08 3317369.3 297.1096 169185840.0 315.06 9952108.0 323.04 13269477.0 341.0166 92886344.0 358.9874 426281952.0 360.0 4976054.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OU PEPMASS=375.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-28 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D2 (LMFA04030001) [M-H]- PI=Ed Dennis, Oswald Quehenberger, Aaron Armando DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 INCHIAUX=IKFAUGXNBOBQDM-XFMPMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000OU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000OU SCANS=447 58.32 102456.9 68.52 153685.4 68.76 102456.9 105.0 204913.8 106.44 358599.3 106.8 204913.8 107.22 153685.4 108.816 922112.3 110.88 204913.8 112.65 153685.4 113.28 102456.9 114.84 204913.8 119.0653 1434396.9 119.4 204913.8 119.9143 153685.4 120.96 1331940.0 121.44 102456.9 123.0 307370.8 123.96 153685.4 126.72 153685.4 129.0 204913.8 129.96 102456.9 130.92 153685.4 131.16 102456.9 131.88 256142.3 132.72 461056.2 133.02 1127026.1 133.68 358599.2 134.88 1024569.3 135.12 1690539.3 136.99 665970.0 138.96 204913.8 141.12 1383168.5 142.92 1024569.3 143.11 1024569.3 144.6 204913.8 145.08 1024569.3 146.52 256142.3 146.99 1383168.5 147.48 204913.8 149.0914 1229483.1 153.12 204913.8 155.04 153685.4 156.96 1024569.3 159.1378 1588082.3 159.93 153685.4 161.04 1024569.3 162.12 153685.4 163.2267 461056.2 163.92 153685.4 165.24 204913.8 166.95 256142.3 169.32 204913.8 170.76 204913.8 171.0 614741.6 172.92 358599.2 173.4 204913.8 174.9444 26331428.0 175.68 1434396.8 176.1133 1741767.8 176.9782 563513.1 177.48 256142.3 178.65 153685.4 179.04 256142.3 179.64 102456.9 183.0343 256142.3 183.48 307370.8 185.04 307370.8 186.96 461056.2 187.2 256142.3 187.56 461056.2 188.934 1383168.5 189.84 256142.3 194.4 102456.9 195.48 153685.4 196.98 1229483.0 197.88 461056.2 199.08 1741767.6 199.62 153685.4 200.22 102456.9 200.64 204913.8 201.96 153685.4 203.1648 4149505.3 203.76 204913.8 205.36 204913.8 206.88 512284.6 212.94 204913.8 213.24 102456.9 215.0472 8708839.0 215.62 1844224.6 216.84 153685.4 217.2 563513.1 223.08 102456.9 225.0 204913.8 228.96 204913.8 231.0 204913.8 233.04 1690539.3 235.56 153685.4 241.2 717198.4 241.44 870883.8 242.76 409827.7 244.44 153685.4 249.0 256142.3 258.84 358599.3 276.84 461056.2 285.12 153685.4 288.24 153685.4 295.08 1434397.0 295.56 153685.4 296.16 256142.3 313.2 358599.2 316.92 153685.4 330.84 102456.9 338.9 717198.5 342.6 256142.3 357.04 204913.8 374.88 1895453.1 END IONS BEGIN IONS TITLE=GNPS2LIB000000000OV PEPMASS=375.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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121.68 144538.6 122.88 2216258.0 126.24 96359.0 129.0 240897.6 129.48 240897.6 132.99 144538.6 134.04 96359.0 137.08 6841492.5 137.9175 626333.8 138.24 240897.6 138.9 385436.2 139.2 529974.8 139.92 192718.1 141.0 385436.2 142.92 144538.6 143.28 240897.6 144.72 240897.6 145.2 192718.1 146.16 144538.6 146.9764 34978336.0 148.0133 674513.3 148.44 529974.8 149.0 481795.3 150.24 144538.6 151.92 144538.6 153.12 144538.6 153.36 192718.1 154.14 96359.0 159.108 1589924.3 160.92 770872.4 161.52 240897.6 162.9171 626333.8 163.2 289077.2 164.88 1493565.3 165.08 2071719.6 165.36 144538.6 165.75 144538.6 167.04 819051.9 167.28 192718.1 169.32 192718.1 171.12 240897.6 172.9776 1734462.9 173.52 240897.6 174.72 337256.7 175.8 96359.0 177.0 481795.3 181.0371 819051.9 181.44 192718.1 186.96 240897.6 187.17 385436.2 189.0 337256.7 189.48 192718.1 190.8 674513.4 191.16 2553514.8 191.52 337256.7 197.04 96359.0 198.6 96359.0 198.84 96359.0 199.1616 1493565.3 201.12 337256.7 201.48 144538.6 215.112 4577055.0 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1804.3796386719 348.0938721 1699.916015625 351.1987305 149795.796875 420.2207336 81181.59375 438.2313843 71763.3046875 END IONS BEGIN IONS TITLE=GNPS2LIB000000000PO PEPMASS=343.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent16-(R,S)-13-epi-ST-delta14-9-PhytoF (LMFA02040133) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/[C@H](O)[C@H]1C[C@H](O)[C@@H](CCCCCCCC(=O)O)O1 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=XSSRKBRTVPNAMX-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000PO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000PO SCANS=477 57.0345 45000.0 83.0502 24000.0 87.0451 92000.0 123.0815 35000.0 125.0972 37000.0 127.1128 51000.0 155.1078 21000.0 171.1027 86000.0 185.1183 25000.0 201.1133 190000.0 255.1604 24000.0 325.2021 24000.0 343.2125 1200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000PP PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4 (LMFA03040001) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 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INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/i6D,7D,9D,10D,12D,13D,16D INCHIAUX=MEASLHGILYBXFO-BWRCDNCFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000R8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000R8 SCANS=538 57.03461838 8275.2470703125 58.04087448 39165.50390625 59.01386261 571704.75 59.04714584 28087.32421875 60.01724625 9657.607421875 60.02015686 38732.546875 60.05344772 6465.4663085938 61.98190308 1732.14453125 63.40081024 2056.94140625 64.04638672 1443.0969238281 67.05241394 2626.7075195313 69.03462219 41090.34375 70.04083252 13225.043945312 71.0138855 189817.40625 72.01733398 4638.8129882813 72.0201416 8804.5068359375 82.04119873 1988.0196533203 83.05032349 4590.224609375 84.05644989 10694.30078125 85.06284332 14148.409179688 85.06578064 3131.6530761719 86.06906891 6345.5991210938 86.07228088 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8242.0810546875 262.2557068 7132.6909179688 263.2286987 8205.259765625 264.234375 7633.6577148438 280.2662659 57034.59765625 294.1661682 1616.7412109375 304.2325134 1687.0690917969 305.2390442 14077.428710938 306.2447205 8177.9760742188 324.256012 84863.140625 325.1845398 10757.966796875 338.5684204 1719.9775390625 END IONS BEGIN IONS TITLE=GNPS2LIB000000000R9 PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35,45,55 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19,20-DiHDPE (LMFA04000043) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=FFXKPSNQCPNORO-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000R9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000R9 SCANS=539 55.97561646 1404.189453125 57.03461456 46073.296875 58.00601578 8695.9404296875 59.01388168 47100.109375 59.05035782 3425.044921875 62.56452942 1477.1320800781 65.3325882 1720.5048828125 67.05535126 2415.5883789063 69.03464508 2415.2534179688 71.01390076 2826.9006347656 71.05033112 7971.6704101563 83.05046082 2690.2446289063 85.02949524 15151.486328125 85.727211 1552.0915527344 87.04520416 116300.25 89.91519165 1409.4661865234 91.05524445 1463.4406738281 97.06613159 3719.1181640625 98.8237381 1650.9382324219 99.4537735 1345.314453125 101.061058 4152.7763671875 107.0868759 5845.8212890625 121.1024704 4922.1977539063 121.8068619 1571.3128662109 122.464241 1448.5941162109 133.1022491 3611.7639160156 136.2136688 1564.1722412109 136.850296 1346.6669921875 137.1121216 1443.7199707031 147.1183777 1841.1121826172 149.1337585 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IONS TITLE=GNPS2LIB000000000RL PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35,45,55 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGA2 (LMFA03010035) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 INCHIAUX=MYHXHCUNDDAEOZ-FOSBLDSVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000RL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000RL SCANS=551 50.15194702 34511.890625 52.88949966 33995.73828125 54.4873085 36404.453125 54.58181763 39374.734375 56.5025444 38250.34765625 57.03289032 50289.03515625 57.03462219 807460.6875 59.01389313 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1481.7684326172 107.0866241 10830.643554688 109.0659256 5260.3852539063 111.0816116 3937.3752441406 111.3137665 1386.0379638672 111.9346313 1402.1954345703 117.3566513 1584.9376220703 119.0867462 3101.6616210938 121.1024094 12328.182617188 123.0818405 1718.9229736328 127.076622 3153.9848632813 133.1021729 2285.453125 135.0818634 3727.533203125 135.118103 8722.6279296875 137.097168 1944.7764892578 140.4273834 1548.9965820313 141.0921478 1894.8012695313 147.117981 2666.6481933594 149.0974731 3371.0393066406 149.1336212 16995.330078125 159.0815735 1906.8903808594 161.133728 4285.5395507813 163.0765991 4951.2543945313 167.1076508 3359.0104980469 173.1334686 2243.0458984375 175.1127625 4526.0590820313 175.1494293 15323.55078125 177.0921783 6442.716796875 177.1651306 2309.1025390625 181.4507294 1371.0971679688 184.4135437 1505.7127685547 191.1076965 6306.9370117188 193.1232147 11644.443359375 203.1805878 33117.515625 205.1239014 2015.8648681641 211.1490784 2281.5356445313 221.1558228 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ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-B1-PhytoP (LMFA02030004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=WJSAFQZKYVRPGM-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000SP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000SP SCANS=597 55.2953 4500.0 55.783 27000.0 56.3567 4100.0 57.033 40000.0 57.2015 7900.0 57.9186 1800.0 58.4545 6800.0 58.783 150000.0 58.8427 11000.0 59.0123 300000.0 59.8318 4700.0 65.9628 7300.0 65.975 2300.0 67.6499 9100.0 67.8821 4400.0 68.0793 8700.0 69.0329 17000.0 70.9844 6800.0 71.0125 17000.0 71.0356 3300.0 71.0406 190000.0 71.0418 24000.0 71.0487 36000000.0 71.0566 330000.0 71.059 16000.0 71.0656 15000.0 71.111 12000.0 73.2324 4400.0 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SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-GWSKAPOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000T4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000T4 SCANS=615 50.2975 1300.0 50.4377 1500.0 50.8378 2400.0 50.884 1300.0 50.9812 2200.0 57.0332 19000.0 57.9795 1600.0 59.0125 38000.0 62.0629 1900.0 63.045 1600.0 64.5694 2300.0 66.7226 1500.0 67.1151 3000.0 69.0332 13000.0 71.0093 3500.0 71.0123 69000.0 71.5222 2100.0 73.8014 2800.0 81.0689 2800.0 81.4493 2600.0 83.0491 16000.0 84.3099 15000.0 85.028 2200.0 85.0645 59000.0 86.7278 2500.0 87.0075 2400.0 89.5587 2000.0 92.2736 7500.0 95.0489 3300.0 95.3162 31000.0 97.0646 21000.0 99.0802 10000.0 102.1099 2800.0 104.5548 3100.0 111.0803 36000.0 112.9084 3400.0 113.0595 5500.0 113.0959 53000.0 115.6211 2200.0 122.6872 3000.0 123.0798 5100.0 136.7998 2800.0 143.0704 2500.0 147.1164 5000.0 151.075 2200.0 153.0911 14000.0 155.4708 2600.0 163.148 7300.0 164.9261 8900.0 165.128 2900.0 166.6927 2600.0 167.1433 17000.0 168.8232 3700.0 169.1582 7300.0 174.9549 47000.0 175.1482 6900.0 176.9596 27000.0 183.1382 2600.0 185.1532 82000.0 191.1431 4100.0 193.1587 80000.0 197.1169 12000.0 199.133 100000.0 199.7232 2500.0 201.1268 2400.0 201.1643 49000.0 207.0866 1900.0 207.1383 39000.0 209.1541 130000.0 210.429 1800.0 211.1694 8300.0 212.1185 2300.0 212.3846 3800.0 219.1385 150000.0 219.1745 69000.0 221.1541 220000.0 221.1896 160000.0 221.2108 4500.0 221.6324 2800.0 225.1487 2600.0 229.1957 21000.0 231.1383 18000.0 235.1697 58000.0 237.1305 3300.0 237.1488 710000.0 237.1731 6500.0 237.1848 2300.0 245.1541 450000.0 245.2267 8000.0 247.17 58000.0 247.2061 38000.0 249.1487 72000.0 251.1138 2900.0 256.8694 2800.0 257.2274 43000.0 260.3636 1800.0 263.1367 4900.0 263.1649 600000.0 266.9073 6600.0 275.2375 180000.0 281.1755 86000.0 283.2135 3400.0 283.2419 140000.0 289.2168 84000.0 291.2324 220000.0 293.2483 43000.0 301.2171 280000.0 301.2535 180000.0 307.2287 8500.0 307.3467 3600.0 309.2434 110000.0 313.238 3400.0 317.2482 110000.0 319.2276 1900000.0 319.2584 63000.0 327.193 14000.0 327.2326 940000.0 327.2913 4100.0 332.7759 2800.0 335.2593 13000.0 337.1309 4600.0 337.155 51000.0 337.2381 8500000.0 337.3038 9000.0 337.3234 49000.0 343.2315 4300.0 345.2429 1200000.0 363.2069 5100.0 363.2538 1200000.0 363.3012 12000.0 381.1335 6800.0 381.1626 100000.0 381.1831 75000.0 381.2641 13000000.0 381.3455 70000.0 381.3658 97000.0 381.3936 23000.0 382.2634 3600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000T5 PEPMASS=325.2022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=IDKLJIUIJUVJNR-WHLNSVFBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000T5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000T5 SCANS=617 50.5957 4400.0 56.3573 3800.0 56.5157 5000.0 57.0331 270000.0 58.4877 1300.0 58.5802 4900.0 59.0123 2500.0 59.2963 2700.0 60.8165 6200.0 62.352 3800.0 62.4108 4800.0 66.5921 5600.0 67.3623 5300.0 69.0331 240000.0 71.0123 230000.0 71.0488 20000.0 71.0574 5800.0 72.3486 5300.0 76.2874 5500.0 79.1838 1200.0 80.5802 4500.0 81.033 52000.0 81.4851 4400.0 81.8171 1200.0 83.0439 34000.0 83.0444 8800.0 83.0487 1600000.0 83.0538 12000.0 84.0203 37000.0 84.5397 5600.0 85.0283 6700.0 85.0643 6000.0 86.3013 2800.0 87.007 1800.0 87.0905 5500.0 88.0502 4400.0 89.2026 4100.0 91.0539 160000.0 92.2729 20000.0 92.9275 2500.0 93.0333 13000.0 95.0488 250000.0 96.9589 2500.0 97.0644 160000.0 97.4092 4600.0 98.9852 1300.0 99.0733 24000.0 99.0752 10000.0 99.08 1700000.0 99.0866 24000.0 99.0897 6300.0 102.4077 2500.0 104.9527 1900.0 106.0411 10000.0 107.0489 25000.0 107.0853 24000.0 108.0094 1400.0 108.0565 67000.0 108.9226 37000.0 109.0644 100000.0 111.0439 5300.0 111.0721 4100.0 111.0801 950000.0 111.0881 5900.0 112.5842 4000.0 113.0592 2300.0 113.0958 550000.0 115.0752 54000.0 116.927 15000.0 117.0693 24000.0 119.0765 11000.0 119.0852 1100000.0 119.0917 6000.0 119.1091 5700.0 121.0646 31000.0 124.3153 1600.0 125.096 37000.0 127.0387 2100.0 130.9429 6600.0 135.0804 34000.0 135.1159 4800.0 137.0746 36000.0 137.0958 9900000.0 137.1174 14000.0 137.1309 4700.0 139.1115 180000.0 145.0892 9000.0 145.101 1300000.0 145.1128 16000.0 145.951 1500.0 146.96 68000.0 147.1166 16000.0 147.9692 4200.0 153.0909 2800.0 153.127 33000.0 155.1428 6500.0 163.091 3100.0 163.1117 1100000.0 163.1241 5000.0 163.1481 40000.0 165.1273 740000.0 167.1432 48000.0 174.955 130000.0 175.9581 10000.0 177.1274 34000.0 177.7855 1500.0 179.1428 4400.0 180.1145 35000.0 181.1225 100000.0 181.1587 16000.0 182.954 8000.0 183.1381 1600000.0 183.1549 8700.0 183.1622 3300.0 186.931 1400.0 188.8566 4500.0 189.127 1600.0 189.164 9800.0 190.1356 13000.0 191.1432 170000.0 191.1796 86000.0 195.1383 200000.0 201.1639 210000.0 203.9784 5800.0 207.1746 100000.0 209.154 850000.0 209.1743 2700.0 209.1904 58000.0 210.9493 260000.0 219.1749 2000000.0 227.1804 33000.0 228.9599 50000.0 235.1704 14000.0 237.1358 12000.0 237.1856 5200000.0 238.2423 7000.0 245.1906 240000.0 246.1869 5200.0 251.339 6700.0 253.1787 9100.0 257.0617 1500.0 257.1377 1700.0 263.2018 59000.0 266.665 2800.0 276.1844 7400.0 310.4203 2700.0 314.3084 5000.0 321.6872 1900.0 325.2022 31000.0 342.396 4500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000T6 PEPMASS=325.2021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-JSEKUSAISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000T6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000T6 SCANS=618 50.0568 5700.0 53.0543 3100.0 53.8416 7200.0 57.0331 390000.0 59.0124 2300.0 59.0972 2900.0 59.2961 17000.0 59.7408 6400.0 60.3756 1300.0 62.2513 3500.0 64.4063 2900.0 65.0382 17000.0 65.426 2700.0 69.0331 340000.0 69.3888 1300.0 70.8047 2700.0 70.8617 3000.0 71.0124 320000.0 71.0487 9000.0 73.136 8800.0 79.0534 1400.0 81.0331 93000.0 81.069 7600.0 82.4962 6100.0 83.0435 8200.0 83.0439 43000.0 83.0449 9500.0 83.0487 2300000.0 83.0538 22000.0 83.6684 3500.0 84.0202 45000.0 84.549 5500.0 85.0282 5600.0 85.0645 16000.0 87.1613 7500.0 89.2027 5100.0 91.0539 210000.0 92.2734 50000.0 93.033 14000.0 93.07 7800.0 94.3544 6200.0 95.0487 490000.0 95.0528 6700.0 96.885 2900.0 96.9585 9600.0 97.0643 240000.0 99.0741 21000.0 99.08 2300000.0 99.0866 16000.0 103.2078 3500.0 103.4288 6100.0 104.7537 2800.0 104.9279 8800.0 105.1776 8500.0 106.0407 10000.0 107.0487 42000.0 107.0851 32000.0 108.0565 68000.0 108.7628 2800.0 108.9224 43000.0 109.0645 170000.0 109.559 6700.0 111.0437 8400.0 111.0723 7800.0 111.0801 1400000.0 113.0592 5900.0 113.0957 880000.0 115.0682 3200.0 115.0751 99000.0 116.394 8500.0 116.9273 23000.0 117.0696 52000.0 117.4021 7400.0 119.049 1400.0 119.0764 19000.0 119.0852 1600000.0 120.0567 16000.0 121.0645 31000.0 121.1009 4100.0 124.0518 6300.0 125.0597 3800.0 125.096 47000.0 127.112 13000.0 133.0647 3600.0 134.0724 1700.0 135.08 43000.0 135.1162 14000.0 137.0611 4600.0 137.074 25000.0 137.0958 14000000.0 137.1176 26000.0 138.4019 6600.0 138.5979 8000.0 139.1114 200000.0 145.0891 19000.0 145.1009 2000000.0 145.1128 20000.0 146.9598 71000.0 147.0803 12000.0 147.1164 7300.0 148.0888 5200.0 151.1111 7100.0 152.4077 4000.0 153.0909 2200.0 153.1271 56000.0 153.5925 6600.0 155.1427 19000.0 156.2422 3200.0 158.5261 1400.0 161.0962 4600.0 161.5905 1600.0 163.0976 5900.0 163.1116 1500000.0 163.1481 140000.0 165.1273 1100000.0 166.0996 3100.0 167.1429 60000.0 174.9548 130000.0 175.9584 7200.0 176.96 2200.0 177.1269 49000.0 179.1431 7600.0 180.1142 49000.0 181.1224 150000.0 181.1585 3800.0 182.9533 6200.0 183.1209 17000.0 183.138 2400000.0 183.1547 42000.0 186.7206 7500.0 187.4647 6700.0 188.0848 8900.0 188.9235 2400.0 189.0758 2100.0 189.1645 31000.0 190.1357 6300.0 191.1432 220000.0 191.1795 140000.0 195.1381 290000.0 201.1637 290000.0 207.1749 130000.0 209.1376 9700.0 209.1539 1300000.0 209.1896 99000.0 209.5166 5700.0 210.9488 330000.0 216.3462 2900.0 217.1607 13000.0 219.1747 3000000.0 227.1799 54000.0 228.9603 37000.0 235.1709 6700.0 237.1358 17000.0 237.1855 7700000.0 237.2109 8900.0 242.5502 3800.0 244.3349 9300.0 245.1905 410000.0 250.088 6800.0 263.2014 160000.0 275.4561 6600.0 279.013 2100.0 305.6258 8200.0 325.2023 86000.0 337.285 1500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000T7 PEPMASS=377.2336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-epi-20-F4t-NeuroP (LMFA04010134) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez 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6300.0 119.0866 10000.0 121.0299 1700.0 121.0657 8600.0 121.1022 8600.0 123.0816 66000.0 125.097 15000.0 127.0401 2100.0 131.0868 11000.0 133.0658 1600.0 133.1023 25000.0 134.0739 3300.0 135.0815 12000.0 135.1179 31000.0 137.0973 22000.0 138.0688 29000.0 139.0764 3600.0 141.0921 27000.0 143.0869 2100.0 143.1079 6200.0 145.1022 7500.0 146.9608 6500.0 147.081 5500.0 147.118 32000.0 149.0972 33000.0 149.1336 3500.0 150.9157 11000.0 151.1127 15000.0 153.092 7400.0 154.9472 11000.0 155.1081 1700.0 157.102 2900.0 159.082 2800.0 159.1177 9600.0 160.0894 9200.0 161.0967 11000.0 163.077 2600.0 163.1122 16000.0 165.1283 2000.0 167.1078 19000.0 169.1238 5000.0 171.1183 7300.0 172.9581 14000.0 173.097 2600.0 173.1329 2200.0 174.106 2000.0 174.9559 9600.0 175.1127 8600.0 175.1485 2600.0 176.9296 22000.0 177.0918 7900.0 177.1291 12000.0 178.9334 2800.0 178.9486 6900.0 179.1076 49000.0 181.1233 11000.0 185.1333 7600.0 186.1045 2100.0 187.1489 3600.0 189.0907 1800.0 189.1281 7900.0 189.1643 2800.0 191.1077 10000.0 193.1236 14000.0 194.9057 5100.0 194.9245 3000.0 194.9401 43000.0 195.139 1900.0 196.943 5000.0 197.8606 1700.0 199.1494 5600.0 200.881 3000.0 201.1289 2200.0 201.1647 3100.0 203.1076 2400.0 203.1438 1700.0 203.18 6200.0 212.9182 4100.0 212.9379 18000.0 213.1652 17000.0 215.1443 2100.0 215.18 8900.0 216.9239 2600.0 217.1591 11000.0 219.1391 2100.0 221.1555 2500.0 224.9386 3200.0 225.1658 5700.0 229.1599 6000.0 230.2462 1500.0 231.1388 2600.0 231.1753 30000.0 233.1562 2500.0 237.1504 2700.0 237.3201 1500.0 239.1807 25000.0 240.8727 3700.0 240.933 25000.0 241.1963 2400.0 243.1751 6400.0 243.2111 8800.0 244.9175 6100.0 245.1547 1800.0 247.1703 19000.0 253.1964 16000.0 257.1548 11000.0 257.1915 11000.0 259.1703 37000.0 262.9273 10000.0 269.1901 1800.0 269.2267 1600.0 271.2068 38000.0 273.1878 1800.0 275.1649 15000.0 277.1813 1900.0 279.2119 26000.0 283.1695 6900.0 285.1873 3000.0 287.1689 2400.0 287.2009 19000.0 289.2179 2500.0 297.1857 11000.0 297.2226 10000.0 301.1807 5600.0 305.2115 11000.0 312.8452 6000.0 315.1968 40000.0 323.2013 10000.0 333.2077 7600.0 341.2138 3100.0 359.1235 1600.0 371.9531 1600.0 377.2333 11000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000T8 PEPMASS=377.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-F4t-NeuroP (LMFA04010138) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=CJWASNYUTHNACM-RIUMACHSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000T8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000T8 SCANS=620 50.2363 4200.0 51.0126 3300.0 51.4804 2200.0 51.8699 3700.0 52.0133 4900.0 53.8903 1400.0 54.0806 4900.0 54.4582 3300.0 56.9343 1300.0 57.0331 180000.0 57.9558 4100.0 59.0123 400000.0 59.8914 1500.0 60.9027 4000.0 62.5782 3900.0 63.7344 4600.0 63.7624 3200.0 65.0382 18000.0 65.1409 5400.0 66.2545 4400.0 67.0537 12000.0 68.4748 3000.0 69.033 170000.0 71.0063 5300.0 71.0123 1300000.0 71.0163 3000.0 71.0487 470000.0 72.2874 1400.0 73.028 19000.0 74.3165 3900.0 74.368 2600.0 77.9306 1900.0 79.0536 2000.0 81.0333 23000.0 81.9805 5800.0 82.7126 2500.0 83.044 4100.0 83.0487 690000.0 83.0532 10000.0 83.1777 5000.0 84.4669 2600.0 84.5364 5000.0 85.028 11000.0 85.0644 90000.0 87.0073 31000.0 87.0435 12000.0 87.4265 2700.0 91.0538 67000.0 92.2735 29000.0 93.0329 10000.0 93.0695 150000.0 94.3084 24000.0 95.0487 160000.0 96.9583 1600.0 97.0279 1700.0 97.0643 280000.0 99.0436 23000.0 99.0802 8800.0 104.9522 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269.1899 33000.0 269.227 29000.0 271.1758 35000.0 271.2066 1400000.0 271.2366 27000.0 273.1546 6100.0 273.1853 160000.0 275.1415 4900.0 275.165 1400000.0 275.1951 19000.0 277.181 87000.0 279.1857 2300.0 279.2116 1300000.0 283.1392 12000.0 283.1702 1100000.0 285.1857 220000.0 287.1656 250000.0 287.2013 1200000.0 287.2327 12000.0 289.2171 390000.0 295.2058 4100.0 297.1858 740000.0 297.222 1000000.0 301.1807 1200000.0 302.844 2700.0 303.1961 95000.0 305.1803 11000.0 305.2123 1100000.0 313.2168 210000.0 315.1964 3300000.0 315.2274 97000.0 319.1909 72000.0 323.1716 10000.0 323.2014 2100000.0 324.1796 6000.0 330.8423 2000.0 331.175 2100.0 331.2271 24000.0 333.1685 9600.0 333.207 1500000.0 338.5851 3300.0 341.1681 5500.0 341.2119 1700000.0 356.5928 6000.0 359.2228 1100000.0 377.1342 57000.0 377.2332 12000000.0 377.3101 14000.0 377.3329 24000.0 386.6868 5200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000T9 PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-20-HDoHE (LMFA04000033) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIAUX=YUZXOJOCNGKDNI-LFVREGEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000T9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000T9 SCANS=621 55.019 120000.0 57.0346 4100000.0 59.0139 18000000.0 65.0397 920000.0 67.0554 2300000.0 69.0346 1500000.0 71.0139 1400000.0 71.0462 150000.0 71.0503 21000000.0 71.0543 290000.0 79.0554 150000.0 81.071 250000.0 83.0503 1600000.0 85.066 480000.0 91.0554 1400000.0 92.3084 310000.0 93.071 3000000.0 95.0502 270000.0 97.0659 5700000.0 99.0818 55000.0 105.071 2900000.0 107.0867 10000000.0 107.094 120000.0 109.0659 650000.0 111.0815 360000.0 115.0554 940000.0 117.0711 2000000.0 119.0866 5700000.0 121.0658 150000.0 121.1023 8400000.0 123.0816 2100000.0 127.0763 92000.0 129.0711 140000.0 131.0866 1300000.0 133.092 210000.0 133.1023 19000000.0 133.1109 190000.0 135.0818 160000.0 135.1076 69000.0 135.118 8100000.0 137.0973 400000.0 141.0711 97000.0 143.0866 1500000.0 145.1023 2400000.0 147.0816 92000.0 147.118 5900000.0 149.0609 100000.0 149.0971 670000.0 149.1336 2900000.0 151.1129 72000.0 153.0921 600000.0 157.1023 470000.0 159.118 6100000.0 160.089 65000.0 161.1337 4100000.0 163.0764 1000000.0 163.1491 680000.0 167.1076 120000.0 171.118 780000.0 173.1336 5300000.0 174.956 46000.0 175.1124 120000.0 175.1493 3000000.0 177.0921 200000.0 177.1286 45000.0 179.1079 61000.0 181.1234 140000.0 185.1335 840000.0 187.1322 96000.0 187.1493 11000000.0 187.1625 87000.0 189.1651 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Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=PHXISEYOLYYFEN-COSWWLHQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TA SCANS=622 50.4264 3100.0 50.7366 2600.0 55.1724 1200.0 57.033 260000.0 59.0123 110000.0 59.0148 2600.0 61.9121 2100.0 62.2047 2600.0 62.2756 2900.0 62.9836 2700.0 65.0382 13000.0 65.7431 3800.0 67.0537 19000.0 68.8772 3400.0 69.033 290000.0 71.0088 4900.0 71.0122 750000.0 71.0163 7300.0 71.0486 370000.0 72.2393 1600.0 73.028 74000.0 80.0844 2600.0 81.0331 22000.0 82.2067 1500.0 83.0124 13000.0 83.0487 200000.0 85.028 62000.0 85.0643 20000.0 87.0072 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250000.0 259.18 3400.0 259.2062 450000.0 261.2227 11000.0 271.2065 40000.0 271.241 6100.0 273.222 2900000.0 278.6474 4300.0 281.227 590000.0 282.8788 24000.0 287.2013 2900.0 289.1833 4200.0 289.2169 920000.0 289.2498 9600.0 291.2325 68000.0 291.305 2000.0 297.2217 39000.0 299.2017 180000.0 299.2371 2200000.0 305.2122 14000.0 307.2279 230000.0 310.8723 54000.0 311.1692 18000.0 312.2533 2400.0 313.5143 2000.0 315.1976 6800.0 315.2327 66000.0 317.2121 630000.0 317.2474 67000.0 325.2165 300000.0 333.1542 4100.0 333.2442 2500.0 335.1802 19000.0 335.2224 2000000.0 343.1856 8000.0 343.2272 600000.0 360.6973 3400.0 361.1715 5000.0 361.1925 4000.0 361.2382 1300000.0 361.2731 4900.0 379.1477 28000.0 379.2485 9800000.0 379.3501 13000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TB PEPMASS=379.2488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-F3t-NeuroP (LMFA04010523) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=PHXISEYOLYYFEN-COTNDKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TB SCANS=623 50.055 2500.0 50.3412 1900.0 52.0222 1700.0 52.7128 2400.0 53.7985 1600.0 53.9851 1900.0 55.3279 1900.0 57.033 230000.0 57.186 2700.0 59.0123 100000.0 59.6692 2200.0 61.9868 8400.0 65.0381 15000.0 65.2189 2000.0 66.2259 2600.0 66.327 3000.0 66.3688 2400.0 67.0538 20000.0 68.3309 3000.0 69.033 270000.0 69.0364 3900.0 70.1132 1600.0 70.8861 2900.0 71.0122 580000.0 71.0181 2800.0 71.0486 350000.0 73.0279 69000.0 76.6104 2200.0 77.3245 1800.0 79.9557 1600.0 81.033 15000.0 82.7409 3300.0 83.0123 9400.0 83.0486 160000.0 85.028 53000.0 85.0644 29000.0 87.0073 57000.0 87.0431 3400.0 91.0538 26000.0 92.2731 6300.0 93.0331 9500.0 93.2678 1600.0 94.8123 3400.0 95.0486 200000.0 95.4373 3000.0 95.8864 3100.0 96.3885 3000.0 96.9581 1800.0 97.0279 19000.0 97.0643 120000.0 99.0072 4500.0 99.0435 51000.0 99.0799 60000.0 101.0091 17000.0 101.0228 5800000.0 106.041 1600.0 107.0487 7500.0 107.9945 2900.0 108.0563 11000.0 109.0643 110000.0 111.0434 6300.0 111.0801 15000.0 113.0216 1500.0 113.0592 72000.0 113.0956 170000.0 114.3071 1900.0 115.0385 280000.0 116.9267 9100.0 119.0489 4000.0 121.0643 71000.0 123.0437 21000.0 123.08 350000.0 123.0885 3200.0 125.0595 7300.0 125.0956 29000.0 127.0385 84000.0 127.1111 78000.0 130.9433 2500.0 130.9645 3400.0 131.085 82000.0 133.0644 4200.0 134.0721 8300.0 135.08 40000.0 135.1163 160000.0 137.059 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219.1424 3400.0 219.1745 980000.0 219.206 3200.0 221.1186 3700.0 227.1796 19000.0 230.3996 2500.0 231.1749 23000.0 231.213 3500.0 233.1904 250000.0 241.195 120000.0 242.9429 170000.0 243.1744 13000.0 243.2112 140000.0 244.1819 7900.0 245.1649 4700.0 245.1904 820000.0 245.2265 160000.0 255.2115 200000.0 257.6297 1800.0 259.2061 390000.0 261.2223 9400.0 271.2063 34000.0 271.2435 2700.0 272.5916 1800.0 273.222 2500000.0 281.1964 4700.0 281.2269 490000.0 282.8772 32000.0 287.2019 5500.0 289.1836 3600.0 289.2169 660000.0 289.2497 3300.0 291.2323 47000.0 297.2221 31000.0 299.2024 110000.0 299.2372 1700000.0 303.5788 2100.0 305.2106 7700.0 307.2278 150000.0 310.8719 58000.0 311.1671 15000.0 315.1982 3800.0 315.2323 33000.0 317.2121 520000.0 317.2475 59000.0 325.2167 230000.0 333.1554 16000.0 333.2398 2600.0 335.1802 11000.0 335.2224 1600000.0 335.2638 5000.0 343.2273 460000.0 348.2416 3200.0 352.64 2200.0 361.1926 13000.0 361.2382 1100000.0 361.2726 4800.0 371.1314 3700.0 374.4918 3500.0 379.1166 3400.0 379.2485 6600000.0 379.3009 2700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TC PEPMASS=353.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 INCHIAUX=VKTIONYPMSCHQI-XAGFEHLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TC SCANS=624 57.0345 590000.0 59.0137 120000.0 61.9613 24000.0 69.0345 67000.0 71.0139 53000.0 81.0347 36000.0 83.0502 230000.0 85.0659 25000.0 85.5709 24000.0 93.0348 32000.0 95.0501 76000.0 97.0658 170000.0 99.0818 28000.0 105.0709 45000.0 107.0502 71000.0 109.0658 160000.0 110.3019 27000.0 111.0814 64000.0 113.0971 2300000.0 117.6875 23000.0 117.8048 27000.0 121.0658 57000.0 121.1024 30000.0 123.0776 23000.0 123.0815 300000.0 125.0971 61000.0 127.1127 29000.0 135.0814 110000.0 137.0974 44000.0 139.1128 120000.0 141.1528 20000.0 147.1179 130000.0 149.0973 31000.0 151.1128 320000.0 155.108 80000.0 159.1177 65000.0 163.1128 230000.0 165.0923 42000.0 165.1227 27000.0 165.1284 320000.0 167.1077 35000.0 173.477 96000.0 175.1127 50000.0 177.0922 150000.0 177.1284 210000.0 181.124 57000.0 183.1026 1400000.0 184.3741 24000.0 186.386 28000.0 189.7197 25000.0 191.1078 180000.0 191.1441 480000.0 193.1233 62000.0 195.1026 920000.0 203.1079 39000.0 205.1601 38000.0 208.1463 44000.0 209.1183 320000.0 217.1599 72000.0 219.1394 60000.0 221.1184 94000.0 223.1703 260000.0 235.1345 33000.0 245.7283 28000.0 251.7452 22000.0 273.1858 34000.0 273.222 45000.0 291.1966 160000.0 291.233 300000.0 309.2075 70000.0 317.2129 150000.0 335.2229 220000.0 343.8634 22000.0 353.2336 12000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TD PEPMASS=343.2281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-4-HDoHE (LMFA04000024) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=IFRKCNPQVIJFAQ-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TD 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(LMFA02000484) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCC(=O)O INCHI=InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=UHNUULCIKILOHW-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TE SCANS=626 55.0189 1100000.0 57.0346 4100000.0 59.0139 350000.0 65.0397 2500000.0 67.019 100000.0 67.0554 2700000.0 69.0346 45000000.0 71.0138 49000.0 71.0461 100000.0 71.0502 26000000.0 79.0553 52000.0 80.027 34000.0 81.0346 1900000.0 83.0503 4100000.0 85.066 44000.0 91.0553 500000.0 92.308 190000.0 93.0346 1200000.0 93.071 9400000.0 93.0769 89000.0 95.0503 5400000.0 95.0865 280000.0 97.0295 4200000.0 97.0659 14000000.0 99.0088 3400000.0 105.071 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173.0971 300000.0 173.1335 5500000.0 175.1127 1100000.0 175.1492 3100000.0 177.1284 460000.0 180.0789 34000.0 185.0969 85000.0 187.1132 350000.0 187.1493 6900000.0 188.1206 670000.0 189.1285 1600000.0 189.1649 4000000.0 193.0872 57000.0 199.1129 82000.0 201.1282 150000.0 201.1649 2100000.0 203.1442 210000.0 213.13 69000.0 213.1649 7400000.0 215.1458 110000.0 215.1805 8100000.0 217.1596 69000.0 225.1647 870000.0 227.1805 380000.0 229.1962 140000.0 241.1962 5000000.0 243.1754 92000.0 255.2118 120000.0 269.1908 740000.0 279.2115 2200000.0 295.2061 420000.0 297.2223 8200000.0 323.2021 1000000.0 341.2123 740000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TF PEPMASS=377.2336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)4-F4t-NeuroP (LMFA04010524) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand 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243.1752 52000000.0 243.2116 24000000.0 244.9165 1300000.0 253.1962 17000000.0 255.1756 190000.0 256.1834 300000.0 257.1912 28000000.0 259.2063 1200000.0 262.9273 3200000.0 269.1909 3200000.0 269.2267 950000.0 271.2066 170000000.0 279.1805 590000.0 279.2118 36000000.0 285.1861 310000.0 287.2017 41000000.0 287.2338 600000.0 289.2174 3500000.0 295.2069 1900000.0 297.1867 11000000.0 297.2221 110000000.0 303.197 460000.0 305.213 16000000.0 313.1828 240000.0 313.2178 3200000.0 315.1971 34000000.0 315.2324 3500000.0 323.2019 16000000.0 333.1659 910000.0 333.2075 95000000.0 333.2486 570000.0 341.2124 30000000.0 341.2453 180000.0 359.1774 910000.0 359.2232 65000000.0 377.1348 1800000.0 377.2336 490000000.0 378.2369 900000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TG PEPMASS=351.2179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-epe-F3t-IsoP (LMFA03110361) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=HWROLEQXRBQBTL-IQZPFESUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TG SCANS=628 50.165 1100.0 50.7258 1500.0 53.4688 1200.0 54.2995 1100.0 55.2688 1400.0 55.8572 1100.0 55.8968 1300.0 56.3363 1000.0 57.0331 60000.0 57.5971 1300.0 58.2993 1200.0 59.0093 2700.0 59.0123 300000.0 59.2101 2200.0 61.5815 1300.0 61.9871 1700.0 62.1057 1200.0 63.5239 1100.0 63.8963 1200.0 64.3875 1500.0 69.033 53000.0 69.0408 1400.0 70.2276 1300.0 71.0123 220000.0 71.0486 12000.0 74.2516 2600.0 83.0488 22000.0 85.0279 1600.0 85.0645 12000.0 85.4513 1400.0 87.0073 5700.0 87.0437 1600.0 88.673 1300.0 91.054 5100.0 91.5078 1200.0 92.274 7700.0 92.6055 1300.0 94.0369 1400.0 94.3328 1400.0 95.0488 12000.0 95.0847 1300.0 95.1481 1300.0 96.9587 31000.0 97.0275 1400.0 97.0643 18000.0 97.2825 1400.0 99.0434 5900.0 106.0413 1900.0 108.0564 1700.0 109.0643 34000.0 111.0438 5500.0 111.0799 2700.0 113.0231 12000.0 113.0595 9000.0 114.9322 1500.0 115.0386 1500000.0 115.0451 2900.0 119.7111 1300.0 121.0645 7000.0 125.0009 1400.0 129.0543 120000.0 129.5332 1400.0 133.1017 1400.0 134.0725 6700.0 135.08 3800.0 137.0958 8500.0 141.0542 34000.0 143.9516 1400.0 144.7226 2800.0 145.1007 11000.0 146.9598 8500.0 146.9816 1700.0 149.0956 7000.0 149.1322 1500.0 151.1115 5700.0 153.0546 7600.0 153.127 3200.0 155.0702 1600.0 156.3333 1300.0 159.7695 1400.0 161.0959 8500.0 161.1318 5200.0 163.1116 19000.0 163.1478 1900.0 165.1275 3000.0 167.6482 1400.0 173.1323 50000.0 174.9545 15000.0 175.1117 3600.0 175.1479 24000.0 181.086 8600.0 189.1637 5900.0 191.143 140000.0 191.4556 1400.0 193.0856 1700.0 199.097 8900.0 199.1481 82000.0 201.1643 16000.0 203.1428 8000.0 207.103 1800.0 214.9862 8500.0 215.0915 8400.0 215.1799 29000.0 217.1591 200000.0 217.1947 21000.0 225.1657 1500.0 227.1802 47000.0 236.8736 6100.0 238.8896 10000.0 243.1748 20000.0 245.1521 1900.0 245.1651 1500.0 245.1906 330000.0 253.1956 130000.0 256.9026 1400.0 259.1711 1500.0 261.1856 160000.0 262.6106 3200.0 269.1883 1700.0 271.1709 53000.0 271.2065 270000.0 271.2361 1400.0 279.1959 15000.0 287.1679 1600.0 287.2006 11000.0 289.1808 280000.0 289.2135 6500.0 289.6686 1400.0 297.1858 110000.0 307.1913 310000.0 307.2264 5000.0 307.6926 1500.0 313.1768 1700.0 313.3321 5000.0 315.1966 180000.0 333.2069 330000.0 333.247 4900.0 340.5042 1600.0 345.9189 3200.0 351.0741 1400.0 351.2176 880000.0 363.8767 1400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TH PEPMASS=353.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F2c-IsoP (LMFA03110035) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-HIGBTYBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TH SCANS=629 50.1643 2800.0 52.2494 3300.0 52.6576 5200.0 57.0331 110000.0 58.1532 1500.0 59.009 17000.0 59.0122 1600000.0 60.8986 3400.0 64.1856 4700.0 64.9171 5100.0 67.1346 2800.0 68.8247 1600.0 69.033 240000.0 71.0082 7900.0 71.0122 900000.0 71.0163 2400.0 71.0487 70000.0 71.5532 1800.0 76.8596 4300.0 80.2594 4600.0 81.9545 4000.0 83.0487 72000.0 83.1655 5100.0 85.0281 23000.0 85.0643 53000.0 87.0073 6200.0 87.0439 5600.0 88.3084 24000.0 90.9027 4700.0 91.054 1900.0 92.2738 7400.0 93.0694 5000.0 95.0487 22000.0 96.5717 1600.0 97.0071 1800.0 97.0642 26000.0 99.0432 2300.0 99.0804 6400.0 99.3902 4000.0 99.6072 6100.0 102.9833 3200.0 103.9715 4600.0 104.5536 5100.0 106.0409 2200.0 106.2327 3700.0 107.0486 6000.0 108.0566 120000.0 109.0644 110000.0 111.08 4100.0 113.0228 69000.0 113.0597 2500.0 113.0954 7700.0 115.0071 2400.0 115.022 64000.0 115.0385 13000000.0 115.0554 22000.0 116.9268 2500.0 119.7432 5000.0 121.0644 39000.0 124.6398 6000.0 125.0961 7800.0 127.1112 26000.0 129.0541 360000.0 134.0721 6000.0 137.0953 13000.0 139.1116 4700.0 141.0545 140000.0 141.0635 2000.0 147.0801 4900.0 148.0888 4100.0 148.9483 71000.0 151.1113 5500.0 151.2059 1700.0 153.0544 31000.0 153.127 160000.0 154.8971 3200.0 155.0699 10000.0 155.1071 7300.0 155.1428 55000.0 157.6695 4100.0 158.9776 3400.0 161.0959 130000.0 162.1039 120000.0 163.1112 17000.0 163.1477 7500.0 167.1431 100000.0 174.9559 2300.0 175.1112 2600.0 175.1483 160000.0 176.1198 2000.0 176.5174 4200.0 177.1283 2200.0 177.1636 82000.0 179.1429 72000.0 179.418 2900.0 189.1664 3300.0 191.1427 18000.0 191.1792 14000.0 193.1588 660000.0 201.164 680000.0 203.1433 1800.0 203.1793 95000.0 205.1589 89000.0 206.0943 20000.0 214.7271 3000.0 217.1591 16000.0 217.1952 230000.0 218.1663 12000.0 219.1747 2500000.0 224.105 3300.0 227.1802 63000.0 229.1953 240000.0 231.1747 33000.0 237.1833 2700.0 245.1904 110000.0 245.2266 12000.0 247.18 25000.0 247.2063 1700000.0 247.2326 10000.0 255.2115 1400000.0 255.2327 2300.0 257.1913 2500.0 261.1857 99000.0 263.173 16000.0 263.2013 810000.0 265.2168 87000.0 269.8838 3100.0 271.2067 26000.0 273.187 370000.0 273.222 2900000.0 279.1964 20000.0 281.213 160000.0 289.1851 25000.0 289.2171 290000.0 291.1628 16000.0 291.1964 3100000.0 291.2251 33000.0 293.2125 2300.0 295.1379 2200.0 299.1662 21000.0 299.2013 1600000.0 299.2367 10000.0 301.6534 2000.0 307.2266 9400.0 307.6613 6000.0 309.1111 4500.0 309.2069 6200000.0 317.2118 3300000.0 333.2087 3000.0 335.181 29000.0 335.2226 3700000.0 353.0905 5400.0 353.1167 9100.0 353.1431 63000.0 353.1612 12000.0 353.233 14000000.0 353.3058 25000.0 353.3235 54000.0 378.3951 4600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TI PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F2t-IsoP (LMFA03110039) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-VOMLHDSDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TI SCANS=630 50.5191 1400.0 52.549 5500.0 53.9125 2600.0 54.1867 6700.0 55.6054 1600.0 56.2637 4700.0 57.0331 320000.0 57.8415 3200.0 59.0122 3500000.0 59.0154 13000.0 59.6341 5100.0 60.7083 5000.0 63.2944 2700.0 63.717 6700.0 66.5739 3100.0 67.0538 4900.0 67.4106 1700.0 67.8195 3400.0 69.033 380000.0 71.0082 28000.0 71.0123 2300000.0 71.0165 37000.0 71.0487 130000.0 72.4276 4500.0 72.6945 1600.0 74.6154 5800.0 78.008 6000.0 78.1162 2900.0 81.0331 6100.0 83.0487 170000.0 83.8051 5500.0 85.0282 11000.0 85.0644 140000.0 87.0438 31000.0 88.3081 12000.0 90.4586 5500.0 91.0539 7100.0 92.2745 24000.0 93.3982 6400.0 95.0489 44000.0 97.0643 29000.0 98.0363 1900.0 99.0798 8400.0 101.0595 5300.0 101.2072 6700.0 103.9203 6300.0 106.0407 2100.0 107.0486 17000.0 107.216 5200.0 108.0565 150000.0 108.6661 5800.0 109.0643 190000.0 111.0435 34000.0 113.0229 120000.0 113.0593 6300.0 113.096 11000.0 115.0221 14000.0 115.0227 66000.0 115.0385 18000000.0 115.053 43000.0 115.0549 25000.0 116.5837 3100.0 116.927 9100.0 117.3941 1700.0 118.324 6100.0 120.3319 1700.0 121.0644 45000.0 123.08 4200.0 125.0596 3100.0 126.6545 5700.0 127.1111 18000.0 129.0542 690000.0 130.4914 3900.0 133.7539 3300.0 134.0721 28000.0 135.4395 7000.0 137.0955 14000.0 139.1111 13000.0 141.0542 240000.0 143.0849 4000.0 147.0793 12000.0 148.9487 45000.0 151.0751 23000.0 151.1114 13000.0 152.083 16000.0 153.0543 29000.0 153.0911 13000.0 153.1272 280000.0 153.5361 6600.0 155.0697 14000.0 155.106 7600.0 155.1428 110000.0 156.4037 3400.0 158.9771 7800.0 161.0958 190000.0 162.1039 140000.0 163.1117 31000.0 163.1476 29000.0 165.0914 11000.0 167.1427 68000.0 173.1325 11000.0 175.1115 4600.0 175.148 300000.0 176.1196 7200.0 177.1638 130000.0 179.1429 170000.0 182.5749 6500.0 183.1012 11000.0 183.7826 7000.0 187.1489 6900.0 190.1354 9600.0 191.1433 17000.0 191.1793 49000.0 193.1407 2700.0 193.1588 1000000.0 194.5691 3700.0 199.1113 1800.0 201.164 1100000.0 203.1424 2400.0 203.1795 130000.0 205.0865 4100.0 205.1589 220000.0 206.0943 65000.0 206.7102 7900.0 207.1754 16000.0 215.1756 7900.0 217.1584 31000.0 217.1953 320000.0 218.1677 17000.0 219.1746 3000000.0 219.209 49000.0 227.1798 110000.0 229.1955 390000.0 231.1754 42000.0 236.1306 3800.0 238.8796 3200.0 239.2137 3800.0 241.1632 3800.0 243.1749 4500.0 245.1906 330000.0 245.2273 43000.0 247.1797 17000.0 247.2062 2700000.0 247.2259 7200.0 247.2328 15000.0 255.2114 1600000.0 257.1905 21000.0 261.1854 190000.0 263.1724 18000.0 263.2014 2200000.0 263.2302 30000.0 264.4474 6100.0 265.2168 160000.0 269.192 2600.0 271.2062 65000.0 273.1598 9200.0 273.1865 670000.0 273.2222 3500000.0 273.2657 5600.0 275.2017 44000.0 279.1958 28000.0 281.2124 130000.0 289.1838 30000.0 289.2167 450000.0 291.1618 4600.0 291.1964 4300000.0 291.2251 31000.0 298.8414 6200.0 299.1663 26000.0 299.2013 2100000.0 299.2362 24000.0 308.0063 3900.0 309.1696 7100.0 309.2069 5300000.0 309.244 8400.0 315.1926 3200.0 317.2118 3300000.0 319.5622 6300.0 333.6883 4000.0 335.1809 16000.0 335.2226 6700000.0 353.1428 45000.0 353.2331 13000000.0 353.3239 24000.0 373.0892 6700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TJ PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F3t-IsoP (LMFA03110352) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=HWROLEQXRBQBTL-TYTGPVANSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TJ SCANS=632 52.477 1300.0 53.9455 1100.0 54.5899 2200.0 57.0331 79000.0 57.7818 1300.0 58.1438 1200.0 58.443 1200.0 58.7396 1200.0 59.0089 5800.0 59.0123 530000.0 61.978 1800.0 61.9871 1300.0 62.0327 1200.0 63.9736 1300.0 64.7846 1300.0 64.8101 1300.0 66.0489 2400.0 66.1538 1200.0 69.0331 84000.0 71.0123 350000.0 71.0163 4400.0 71.0488 31000.0 71.5376 2500.0 72.8328 1300.0 73.2697 1500.0 73.7034 1200.0 74.2189 1300.0 77.1957 1300.0 79.0537 1500.0 80.5472 2400.0 80.8151 1500.0 83.0488 45000.0 85.0282 6200.0 85.0645 21000.0 87.0074 13000.0 87.0439 4800.0 87.213 1300.0 91.0539 22000.0 93.0335 3600.0 93.0695 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238.1208 180000.0 238.8892 2600.0 243.1756 27000.0 243.212 25000.0 244.0601 3700.0 245.1519 2600.0 245.1906 640000.0 246.1274 5800.0 253.157 3200.0 253.1957 1300000.0 253.2222 12000.0 257.9053 3900.0 259.1702 76000.0 261.1631 1800.0 261.1857 1000000.0 263.201 30000.0 269.1922 4400.0 271.1705 360000.0 271.2065 780000.0 273.1855 40000.0 277.1822 10000.0 279.1965 120000.0 279.4823 3400.0 287.202 190000.0 289.1808 1900000.0 289.2117 54000.0 297.1856 1400000.0 305.2113 33000.0 307.1912 2900000.0 315.1964 1800000.0 315.226 9800.0 333.207 3300000.0 351.2175 9900000.0 371.6989 5000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TN PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-F3t-IsoP (LMFA03110355) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS 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215.1799 220000.0 217.1592 400000.0 217.1953 210000.0 219.1396 4000.0 220.1458 16000.0 221.1171 3500.0 221.1548 5900.0 225.1642 40000.0 227.1799 430000.0 229.1598 9900.0 233.1911 4400.0 236.872 2300.0 238.1206 290000.0 243.1754 63000.0 243.2106 44000.0 245.1906 1100000.0 253.175 12000.0 253.1957 2600000.0 259.1705 96000.0 261.1597 24000.0 261.1857 1700000.0 262.1255 3100.0 263.2023 55000.0 264.1327 11000.0 269.1895 23000.0 271.1707 640000.0 271.2066 1400000.0 271.2368 12000.0 273.1858 51000.0 277.1803 31000.0 279.1968 200000.0 283.3249 3400.0 287.2011 360000.0 289.1808 3300000.0 289.2112 91000.0 297.1856 2800000.0 297.2194 21000.0 305.2123 51000.0 307.1912 5200000.0 315.1595 19000.0 315.1963 3000000.0 333.1485 15000.0 333.2069 5500000.0 342.1655 9100.0 351.1292 42000.0 351.1463 12000.0 351.2175 18000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TO PEPMASS=343.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HDoHE (LMFA04000026) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ INCHIAUX=ZHBVYDMSPDDAKE-VTIZNUJUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TO SCANS=637 57.0346 2100000.0 65.0397 89000.0 67.0188 12000.0 67.0554 670000.0 69.0346 2400000.0 71.0503 1100000.0 81.0348 37000.0 81.0711 580000.0 83.0504 400000.0 85.066 1300000.0 85.8086 90000.0 91.0554 210000.0 92.3078 20000.0 93.0347 41000.0 93.071 470000.0 95.0504 200000.0 95.0867 310000.0 97.066 200000.0 105.0707 15000.0 106.0425 49000.0 107.0503 110000.0 107.0867 2400000.0 108.0582 25000.0 109.0659 47000000.0 109.0813 60000.0 109.1023 780000.0 111.0816 660000.0 119.0866 59000.0 121.0658 43000.0 121.1023 970000.0 123.0816 670000.0 125.0972 750000.0 133.1023 630000.0 135.1074 200000.0 135.1181 14000000.0 135.1287 130000.0 137.0972 160000.0 147.1181 270000.0 149.0972 120000.0 149.1336 1700000.0 151.1131 390000.0 153.0557 460000.0 161.1336 590000.0 163.1494 230000.0 165.1286 160000.0 168.5637 50000.0 173.1331 56000.0 174.9561 65000.0 185.1336 150000.0 187.1493 3100000.0 187.1642 17000.0 189.1306 82000.0 189.165 51000000.0 189.2001 96000.0 190.1676 110000.0 203.1443 460000.0 217.16 1200000.0 243.1753 2700000.0 243.2122 98000.0 244.1831 95000.0 274.8848 85000.0 276.9182 13000.0 281.2275 4900000.0 297.244 100000.0 299.2038 51000.0 299.2382 5000000.0 325.218 230000.0 343.1428 340000.0 343.228 66000000.0 344.2316 300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TP PEPMASS=325.2018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-E1t-PhytoP (LMFA02030043) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+/m0/s1 INCHIAUX=HPKXZPJOBRJOHF-DSFAMBPESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TP SCANS=638 50.4042 4800.0 50.7159 1900.0 53.4624 2100.0 53.8106 5400.0 54.3613 1500.0 54.6627 5800.0 56.3567 3100.0 57.033 27000.0 57.7427 1400.0 57.8921 4700.0 58.0046 1500.0 58.4341 2400.0 58.9293 1300.0 59.0123 180000.0 59.3348 2500.0 62.4067 2400.0 62.6285 1300.0 63.3001 4500.0 63.7314 1400.0 64.7216 1300.0 66.6351 1400.0 69.0331 1900.0 70.2032 6100.0 71.0488 4600.0 72.2947 130000.0 72.2984 6600.0 78.8895 1400.0 79.0921 3100.0 79.3913 5900.0 80.0254 15000.0 83.0487 31000.0 83.8545 1500.0 83.8939 5700.0 84.3076 2900.0 85.0643 420000.0 85.974 1500.0 87.0075 4800.0 88.2385 5500.0 91.188 1400.0 92.2736 40000.0 92.9277 1600.0 94.6164 7100.0 95.0487 31000.0 96.9583 1500.0 97.0645 26000.0 98.2722 1500.0 98.3276 5200.0 98.8186 2500.0 100.0093 6100.0 101.0632 4900.0 102.9687 3000.0 104.4613 1500.0 104.9275 2400.0 104.9433 3000.0 104.9518 6400.0 105.4283 3000.0 106.0408 450000.0 107.0483 7000.0 108.0565 32000.0 108.3067 1700.0 108.9221 80000.0 109.0586 4500.0 109.0643 1400000.0 109.0719 8200.0 111.08 30000.0 111.2914 6400.0 112.4706 3000.0 113.3346 1500.0 115.3307 3400.0 116.1787 1500.0 116.9269 37000.0 119.0855 1900.0 119.5954 3300.0 121.0643 200000.0 121.1006 250000.0 123.0437 93000.0 123.08 6800000.0 123.0892 7600.0 123.0989 2300.0 124.0437 6600.0 124.0514 190000.0 124.2372 1800.0 125.0955 58000.0 126.8939 1600.0 127.0751 81000.0 131.0488 110000.0 131.0639 1500.0 134.072 29000.0 135.0587 10000.0 135.08 12000000.0 135.101 4800.0 135.1146 4200.0 135.7567 1600.0 137.0596 3300.0 137.0957 17000.0 138.9635 2000.0 139.0752 14000.0 141.0905 24000.0 141.1268 120000.0 143.1064 19000.0 145.064 19000.0 146.0722 89000.0 146.9596 110000.0 147.0804 4400.0 149.0958 980000.0 151.1116 88000.0 153.0719 8600.0 153.0811 6500.0 153.0907 1800000.0 153.1031 2300.0 157.0857 1900.0 157.1221 61000.0 160.0893 2300.0 161.0958 2300.0 162.8032 2200.0 163.0744 12000.0 163.1113 17000.0 164.0826 45000.0 165.0907 770000.0 166.9585 5200.0 167.1064 150000.0 171.0708 13000.0 171.1013 8000000.0 171.2896 1800.0 173.0971 6700.0 174.9549 170000.0 175.1116 22000.0 175.9586 12000.0 176.9598 5600.0 177.1272 120000.0 179.1065 170000.0 181.1219 210000.0 182.9106 1700.0 182.9537 18000.0 185.1171 7600000.0 188.1199 4300.0 188.8555 1800.0 188.9246 3900.0 191.1427 48000.0 195.1371 1700.0 197.099 13000.0 197.1172 1600000.0 197.1343 14000.0 199.1333 2500.0 200.2379 6800.0 203.2498 1900.0 206.1189 5600.0 209.1173 280000.0 210.8198 2200.0 210.9489 430000.0 211.8229 1700.0 216.1504 50000.0 217.1587 38000.0 217.215 7300.0 218.153 5900.0 219.1387 7700.0 219.1742 11000.0 221.1175 670000.0 223.2025 3300.0 227.1808 1900.0 228.9591 90000.0 229.1581 6300.0 235.1323 1700.0 237.1855 63000.0 237.465 3200.0 241.5914 2000.0 243.1778 11000.0 245.1645 25000.0 245.1905 4000000.0 245.2168 27000.0 245.2283 4300.0 247.1699 230000.0 253.1612 6500.0 255.4511 5200.0 257.034 3800.0 257.1014 1800.0 260.1411 3600.0 261.1856 670000.0 263.1673 9900.0 263.2016 13000.0 265.1803 260000.0 271.1699 720000.0 272.7097 1800.0 273.1493 240000.0 279.0144 4000.0 279.1963 300000.0 281.1155 3000.0 284.7637 5800.0 287.165 310000.0 288.6543 4500.0 289.0553 8000.0 289.0939 16000.0 289.1132 310000.0 289.1284 170000.0 289.1805 46000000.0 289.2343 81000.0 289.2476 300000.0 289.2661 37000.0 290.1859 9200.0 296.7715 7200.0 306.834 6200.0 307.191 5100000.0 308.1124 3300.0 308.7636 7400.0 319.7946 1700.0 319.8307 1800.0 325.2018 81000.0 332.0034 6500.0 340.1035 3400.0 340.876 3700.0 341.6925 3100.0 349.9216 1700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TQ PEPMASS=325.2019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-epi-9-E1t-PhytoP (LMFA02030044) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@H](O)CC(=O)[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-16,19-20H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-/m1/s1 INCHIAUX=HPKXZPJOBRJOHF-QIGSULPKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TQ SCANS=639 51.4957 1600.0 51.8233 2100.0 52.2994 2700.0 52.817 1400.0 52.8481 1300.0 54.0498 3000.0 54.9042 1700.0 56.1522 1700.0 57.0331 34000.0 58.3662 4500.0 59.0123 170000.0 60.3049 3600.0 62.2238 1400.0 64.884 1400.0 65.7554 3400.0 68.9969 4700.0 69.0331 1400.0 70.4851 1500.0 71.0124 6800.0 72.2948 100000.0 74.5406 1300.0 77.1525 1300.0 78.9007 4000.0 79.243 1300.0 79.9554 1600.0 80.0253 5100.0 80.7299 1300.0 82.2952 3600.0 83.0487 30000.0 84.0676 1800.0 84.8468 3900.0 85.0643 340000.0 86.0722 3400.0 87.0074 5400.0 87.0292 3800.0 88.311 4300.0 88.3446 5800.0 88.6932 3900.0 92.2752 10000.0 92.9275 7400.0 95.0486 16000.0 96.9586 12000.0 97.0643 23000.0 97.4221 4800.0 103.7946 4300.0 104.9273 12000.0 106.0409 350000.0 106.2499 2300.0 108.0563 46000.0 108.9224 82000.0 109.058 6300.0 109.0588 2200.0 109.0643 1100000.0 109.072 6400.0 109.8957 2100.0 110.1195 4300.0 111.0799 26000.0 112.9841 2300.0 113.0594 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173.0965 8700.0 174.9548 200000.0 175.1119 27000.0 175.9584 20000.0 176.6822 2400.0 176.9601 2300.0 177.1272 87000.0 179.1064 150000.0 181.122 190000.0 182.9536 19000.0 185.1171 6200000.0 188.1189 3600.0 188.8549 2600.0 188.9239 2000.0 189.4361 2300.0 189.8813 1700.0 191.1426 67000.0 193.122 11000.0 197.0991 12000.0 197.1173 1300000.0 207.0049 5100.0 209.1172 230000.0 210.1482 2700.0 210.9487 480000.0 210.9679 3100.0 212.0744 1500.0 216.1507 50000.0 217.1586 41000.0 219.1378 4900.0 219.174 11000.0 219.3069 2500.0 221.1176 530000.0 223.7443 4100.0 225.8408 2500.0 227.1803 11000.0 228.9591 110000.0 237.1851 28000.0 241.7959 1800.0 243.1751 11000.0 245.1531 6000.0 245.1646 20000.0 245.1905 3300000.0 245.2094 6400.0 245.2169 32000.0 247.1703 170000.0 257.0354 1800.0 257.1011 1600.0 261.1855 460000.0 263.1667 12000.0 263.2023 14000.0 265.1802 150000.0 269.0042 2900.0 271.1698 570000.0 273.1495 190000.0 273.1754 1800.0 278.1508 1900.0 279.0105 2500.0 279.1686 2300.0 279.1967 200000.0 280.7279 2200.0 287.1648 250000.0 288.8841 4900.0 289.0561 8400.0 289.1134 210000.0 289.1283 170000.0 289.1805 34000000.0 289.2341 110000.0 289.2479 230000.0 289.2658 31000.0 289.2853 7100.0 290.134 5000.0 290.1861 6900.0 297.2071 7200.0 307.191 3500000.0 309.014 4500.0 311.304 1700.0 325.2017 14000.0 330.1862 2400.0 338.6766 2200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TR PEPMASS=327.2178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=[Ambiguous Annotation, See Library] 9-epi-9-F1t-PhytoP (LMFA02030011) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1[C@H](/C=C/[C@H](O)CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=GKBLNJXQDMHILB-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TR SCANS=640 51.6764 6600.0 51.797 1300.0 52.1509 6400.0 56.0347 6300.0 57.0331 24000.0 59.0124 26000.0 59.2357 4700.0 59.4668 5400.0 59.634 2700.0 60.176 1500.0 60.2426 5800.0 60.7667 1300.0 60.9957 6100.0 61.9871 1400.0 64.6439 1300.0 67.3946 1400.0 69.6682 1400.0 70.7977 15000.0 71.0123 230000.0 71.0488 100000.0 74.661 6200.0 75.0074 1300.0 76.0951 2800.0 77.9891 6600.0 81.8043 49000.0 84.738 2700.0 87.0074 2800.0 89.9227 3100.0 92.2747 16000.0 93.0695 110000.0 93.9258 7600.0 96.9595 1600.0 97.0646 91000.0 99.0439 2100.0 99.2432 1400.0 102.9473 30000.0 104.4946 7900.0 109.0647 4100.0 110.9196 2000.0 111.0721 3900.0 111.0801 1200000.0 111.0881 4200.0 111.9049 6100.0 114.6772 1700.0 116.9271 24000.0 119.0764 29000.0 119.0852 2500000.0 119.0942 10000.0 121.1008 150000.0 125.0959 190000.0 127.1115 3200.0 131.0681 6100.0 132.2639 5700.0 134.8534 3300.0 137.0802 2200.0 137.085 23000.0 137.0958 2400000.0 137.1068 30000.0 137.3725 6800.0 139.1116 7200.0 143.106 3400.0 146.9374 61000.0 146.9601 52000.0 151.8558 7000.0 153.0909 4700.0 162.3671 6600.0 163.076 7900.0 167.1066 23000.0 171.0711 50000.0 171.0773 13000.0 171.1015 12000000.0 171.1407 11000.0 174.9548 200000.0 175.1481 4000.0 178.9767 7000.0 181.1221 170000.0 185.1173 180000.0 190.851 1900.0 190.9277 2000.0 193.1222 68000.0 193.1591 8400.0 197.1195 4100.0 208.8226 6900.0 213.0082 11000.0 221.1904 110000.0 229.1953 200000.0 235.1696 220000.0 237.1614 5800.0 237.1856 1500000.0 247.144 3100.0 247.1701 930000.0 247.2064 180000.0 255.1738 4800.0 255.1963 190000.0 259.119 3900.0 263.1628 2900.0 263.1701 3500.0 263.2019 480000.0 265.1808 6000000.0 265.2035 51000.0 265.2105 110000.0 265.2224 41000.0 273.125 12000.0 273.186 9200000.0 281.2118 16000.0 283.126 65000.0 283.1417 9200.0 283.1913 15000000.0 283.2559 81000.0 283.2743 9000.0 289.1808 5300.0 291.163 12000.0 291.1965 4600000.0 291.2295 15000.0 309.1701 11000.0 309.2071 4900000.0 309.2444 18000.0 321.2111 1700.0 327.1125 17000.0 327.1368 86000.0 327.1537 57000.0 327.2175 22000000.0 327.2978 140000.0 328.222 3300.0 340.574 1800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TS PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF3alpha (LMFA03010138) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-SAMSIYEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TS SCANS=641 59.0138 140000.0 69.0345 62000.0 71.0138 48000.0 83.0502 160000.0 85.066 20000.0 93.0345 27000.0 95.0502 40000.0 97.0658 50000.0 109.0659 29000.0 110.0372 56000.0 111.0452 21000.0 111.0815 120000.0 113.0607 23000.0 119.0502 36000.0 119.0865 22000.0 123.0817 27000.0 132.0581 20000.0 137.0972 64000.0 145.1022 20000.0 147.118 35000.0 163.1128 76000.0 165.0922 20000.0 165.1285 170000.0 169.0871 54000.0 171.1027 210000.0 173.0969 28000.0 173.1336 55000.0 175.1128 96000.0 181.1234 80000.0 191.1077 110000.0 191.1441 170000.0 193.1234 340000.0 209.1182 210000.0 217.1233 62000.0 217.1604 21000.0 219.1026 150000.0 221.1182 30000.0 227.1806 27000.0 235.1339 130000.0 238.1209 100000.0 245.1179 29000.0 245.1911 200000.0 253.1964 71000.0 261.1861 62000.0 271.1707 33000.0 271.2066 65000.0 279.1965 33000.0 289.1808 160000.0 297.1859 70000.0 307.1915 900000.0 315.1966 77000.0 333.2072 230000.0 351.2176 3200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TT PEPMASS=307.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-L1-PhytoP (LMFA02030005) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC1=C(/C=C/[C@@H](O)CCCCCCCC(=O)O)CCC1=O INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=KXMANOZDITZERP-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TT SCANS=642 51.6285 6900.0 55.2997 6000.0 56.7784 7000.0 57.0331 390000.0 57.3563 5600.0 58.0046 7100.0 58.9258 6300.0 59.0123 45000.0 59.7621 9700.0 61.6009 8000.0 65.3476 7900.0 65.6952 8100.0 66.0203 4900.0 66.5182 5400.0 67.0635 4600.0 67.6009 5100.0 69.0331 54000.0 70.7289 8800.0 71.0487 18000.0 71.0584 5100.0 76.7977 6800.0 78.9574 3300.0 79.5978 6600.0 80.0254 260000.0 81.0329 1900.0 83.0487 13000.0 85.0643 990000.0 85.0689 14000.0 87.0446 7400.0 87.1034 10000.0 89.689 6100.0 91.0221 8900.0 91.0539 4900.0 92.2724 7300.0 94.637 9000.0 95.0486 35000.0 96.9587 3800.0 97.0281 1800.0 97.0645 20000.0 97.1199 8000.0 98.8458 6800.0 99.0438 9700.0 101.3478 8600.0 102.9553 420000.0 103.0387 11000.0 106.041 70000.0 108.0564 4200.0 109.0492 14000.0 109.0644 9800000.0 109.0798 6000.0 109.2043 6600.0 109.7064 11000.0 112.9841 24000.0 113.0602 1700.0 113.0959 3900.0 113.922 7500.0 119.7992 3800.0 121.0644 1200000.0 121.1007 9200.0 123.0801 1200000.0 125.0593 23000.0 125.0957 610000.0 127.0753 7700.0 130.3733 5400.0 130.9819 17000.0 135.0697 7500.0 135.0801 1600000.0 135.0881 1700.0 137.096 110000.0 139.1115 12000.0 140.3467 6800.0 141.0915 12000.0 141.1271 1600000.0 141.1382 28000.0 146.0726 4100.0 146.9596 12000.0 147.2476 6600.0 149.0959 150000.0 149.89 5700.0 151.1114 1700.0 153.091 69000.0 153.1272 24000.0 158.9779 2900.0 163.0751 230000.0 163.1125 2200.0 164.0699 15000.0 164.083 1400000.0 164.097 7300.0 165.091 47000.0 167.1062 27000.0 167.4839 7800.0 170.8825 4000.0 171.0624 1800.0 171.1016 990000.0 173.4258 7700.0 174.9549 3700.0 176.9602 17000.0 177.1272 400000.0 178.0989 2200.0 179.106 3200.0 180.9104 3400.0 181.1221 3000.0 184.8478 4900.0 185.0444 18000.0 185.0519 12000.0 185.0633 28000.0 185.073 49000.0 185.0826 470000.0 185.0903 260000.0 185.1172 63000000.0 185.1445 260000.0 185.1515 430000.0 185.1614 84000.0 185.1706 26000.0 185.1805 26000.0 185.379 4300.0 185.3855 3300.0 186.1206 11000.0 191.1425 13000.0 197.1174 11000000.0 197.1314 30000.0 197.1541 9100.0 203.1064 43000.0 209.0977 17000.0 209.1174 1600000.0 214.9068 5900.0 214.9256 550000.0 214.9473 1900.0 215.4979 8600.0 216.9418 50000.0 221.1177 3100000.0 232.9368 12000.0 234.1616 220000.0 235.1329 5500.0 238.8703 12000.0 242.9219 22000.0 245.1908 690000.0 247.1717 4400.0 260.9321 200000.0 261.1842 3100.0 263.2009 17000.0 271.1698 120000.0 273.1501 6800.0 276.4959 8400.0 278.1529 320000.0 278.9415 3800.0 285.3028 2000.0 287.1665 4600.0 289.1467 18000.0 289.1557 10000.0 289.1808 6100000.0 289.2287 8600.0 301.2321 9600.0 307.1913 14000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TU PEPMASS=343.2124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent16-(R,S)-13-epi-ST-delta14-9-PhytoF (LMFA02040133) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/[C@H](O)[C@H]1C[C@H](O)[C@@H](CCCCCCCC(=O)O)O1 INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-14(20)17-12-15(21)16(24-17)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=XSSRKBRTVPNAMX-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TU SCANS=644 50.2779 14000.0 51.9741 1900.0 52.2031 3400.0 52.2619 2400.0 52.8214 1700.0 53.8075 1900.0 53.9176 5800.0 54.3245 4300.0 54.5351 5100.0 57.0331 57000.0 58.0045 42000.0 59.0123 42000.0 61.3047 4100.0 68.3423 4400.0 69.3619 6300.0 70.4733 6200.0 71.0123 30000.0 71.0487 77000.0 72.1378 3800.0 73.0241 5400.0 73.028 76000.0 74.3801 2100.0 81.0332 6300.0 83.0487 120000.0 84.0201 9600.0 85.0281 33000.0 85.0644 33000.0 85.7864 3900.0 85.8027 140000.0 86.2613 5700.0 86.4466 4400.0 87.0072 13000.0 89.4192 6400.0 89.5707 4100.0 90.5968 4300.0 90.98 2400.0 92.2739 15000.0 95.0487 100000.0 97.0282 15000.0 97.0644 99000.0 98.023 5200.0 99.0436 190000.0 99.5661 8000.0 100.9305 3200.0 108.7982 7000.0 109.0644 83000.0 111.0438 40000.0 111.0803 22000.0 112.0512 3300.0 113.0594 52000.0 114.6708 6800.0 115.0753 5000.0 115.9193 2800.0 121.0643 48000.0 123.08 790000.0 123.2684 4400.0 123.5679 4400.0 125.0593 41000.0 125.0957 300000.0 127.075 49000.0 127.1112 320000.0 129.0904 14000.0 135.0801 170000.0 135.7418 4900.0 137.0957 71000.0 138.7741 6300.0 139.075 58000.0 139.1112 96000.0 141.0906 130000.0 143.1061 35000.0 151.0753 13000.0 151.112 3000.0 153.0786 6300.0 153.0909 100000.0 155.1064 290000.0 155.7489 2600.0 157.1219 320000.0 157.188 4300.0 162.9812 42000.0 165.0907 240000.0 166.5578 4400.0 167.1066 3100.0 167.1435 4400.0 169.0827 7300.0 171.0871 3500.0 171.1013 540000.0 171.1153 6300.0 171.298 6700.0 181.1217 35000.0 183.1016 280000.0 183.1378 10000.0 185.1171 530000.0 186.9914 5000.0 190.9079 9200.0 191.1437 7300.0 193.1215 8000.0 195.1007 4900.0 195.1385 4000.0 197.1176 34000.0 199.0967 250000.0 199.1333 4400.0 200.1038 19000.0 201.1122 9200000.0 201.1507 11000.0 206.8964 27000.0 206.9716 93000.0 209.1171 120000.0 211.1331 290000.0 213.1125 310000.0 213.1486 51000.0 215.1283 8600.0 216.9659 26000.0 221.1538 4000.0 227.1284 49000.0 229.1434 53000.0 233.1526 9100.0 234.729 2500.0 235.1338 57000.0 241.1446 25000.0 245.1906 79000.0 249.1487 190000.0 250.8362 6200.0 251.1272 14000.0 251.1655 14000.0 257.1389 59000.0 263.202 4300.0 265.1416 2800.0 267.1595 120000.0 281.1751 8200.0 285.1706 31000.0 287.1651 22000.0 289.1805 390000.0 295.5886 2900.0 305.1721 5200.0 307.1907 180000.0 323.1882 14000.0 325.1672 4800.0 325.2017 1600000.0 325.2391 9100.0 341.1957 77000.0 342.5328 4600.0 343.0756 12000.0 343.1004 23000.0 343.125 290000.0 343.1441 250000.0 343.212 46000000.0 343.2814 220000.0 343.2989 340000.0 343.3241 86000.0 343.3467 9500.0 343.3749 9100.0 343.8736 3600.0 344.2123 3100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TV PEPMASS=343.2125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(9S,12S,16S)-d14-10-PhytoF[10R,13R] (LMFA02040129) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@H]1O[C@@H]([C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17+/m0/s1 INCHIAUX=ABMOBHDJIUJCNP-QYLYFVOLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TV SCANS=645 51.1538 1100.0 53.0894 1200.0 56.5705 2600.0 57.0331 17000.0 59.0124 16000.0 61.0382 1300.0 65.0006 1200.0 65.9573 1200.0 67.4808 2200.0 69.4539 1300.0 71.0123 5100.0 71.0454 1400.0 71.0488 16000.0 71.66 1300.0 73.0278 3100.0 73.7813 2500.0 74.1923 1300.0 78.111 1200.0 78.9574 1300.0 80.6123 2500.0 83.0486 39000.0 85.0281 20000.0 85.0645 6300.0 85.5909 1400.0 85.8031 6400.0 87.0073 28000.0 87.0439 1500.0 90.9323 1800.0 91.9299 1800.0 92.2751 1600.0 92.9333 1400.0 93.6134 2900.0 95.0488 16000.0 96.9584 8800.0 97.0643 95000.0 99.0436 17000.0 101.0229 1800.0 106.201 1700.0 111.044 1800.0 113.0593 24000.0 115.0749 100000.0 115.9193 5300.0 116.927 14000.0 117.4921 1600.0 117.6264 1600.0 118.9914 1800.0 119.3799 1300.0 121.0645 4900.0 123.08 160000.0 125.0593 32000.0 125.0957 6900.0 127.0392 1400.0 135.0801 14000.0 139.0755 4000.0 141.0544 1400.0 142.2989 2400.0 143.07 3900.0 145.0857 4500.0 146.9601 22000.0 149.9356 3200.0 151.0865 2700.0 153.0908 14000.0 162.9814 58000.0 163.1115 18000.0 164.7471 1500.0 165.1274 29000.0 170.257 2000.0 170.9597 6200.0 171.1014 78000.0 171.115 2700.0 174.9553 16000.0 181.1225 3700.0 183.138 3500.0 183.6021 2800.0 185.1169 54000.0 186.9914 20000.0 191.1063 8700.0 197.0797 1700.0 197.1174 43000.0 199.1327 83000.0 201.1121 220000.0 201.1306 2800.0 206.8966 53000.0 206.9719 130000.0 206.9888 5000.0 209.1174 1600000.0 210.9924 4200.0 211.133 16000.0 212.9272 2500.0 216.9654 41000.0 227.1282 65000.0 229.0018 4800.0 229.1434 5800.0 233.5916 1700.0 235.133 22000.0 236.2584 1400.0 237.1504 1900.0 245.1909 3700.0 249.1491 18000.0 254.1628 2900.0 255.6765 1600.0 267.1598 27000.0 272.621 1500.0 274.827 1900.0 285.1707 5800.0 289.1814 28000.0 307.1907 42000.0 313.5107 3400.0 320.9518 3200.0 325.2015 100000.0 343.2121 3200000.0 343.2977 14000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TW PEPMASS=327.2179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010259) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=XHHYJZGDOMKLEE-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TW SCANS=646 50.8127 2700.0 51.1464 2600.0 52.6103 2800.0 52.7436 1500.0 53.6448 1700.0 54.6799 1300.0 55.3361 2300.0 56.024 1300.0 56.041 2600.0 56.7452 2800.0 56.7656 3000.0 57.0332 59000.0 59.0089 11000.0 59.0123 1600000.0 59.0243 2500.0 59.1724 2800.0 59.6334 2300.0 60.4797 2300.0 60.4891 2700.0 60.9917 30000.0 62.3837 1200.0 62.7406 1200.0 63.3591 3600.0 64.8075 2900.0 68.3558 1400.0 69.0331 250000.0 70.7976 28000.0 71.0123 380000.0 71.049 12000.0 71.4322 2100.0 72.9925 2400.0 75.988 1400.0 76.0023 7500.0 77.4874 1300.0 78.5681 2300.0 81.3327 2200.0 81.8042 19000.0 83.0489 100000.0 83.236 1500.0 83.6104 1300.0 85.0281 130000.0 85.0643 460000.0 85.069 9500.0 86.7639 2800.0 87.0074 31000.0 88.4271 3400.0 89.0226 2900.0 91.1904 2100.0 92.2754 5900.0 93.0696 63000.0 93.8002 3300.0 95.0489 32000.0 96.9583 4200.0 97.0645 150000.0 97.975 2500.0 99.0438 31000.0 99.08 340000.0 99.0858 4300.0 100.3615 2300.0 101.2535 2300.0 101.5427 3000.0 102.9474 52000.0 105.0697 8000.0 109.0645 65000.0 109.4871 2900.0 110.9205 2300.0 111.0439 1700.0 111.0801 440000.0 111.0872 3200.0 113.0602 1600.0 113.0957 370000.0 116.9271 84000.0 119.0852 47000.0 121.0637 4000.0 121.1011 15000.0 122.5694 2000.0 122.9866 5700.0 123.08 94000.0 125.0594 15000.0 125.0958 17000.0 127.1114 30000.0 127.7666 1700.0 130.7758 2100.0 134.9868 7000.0 135.0802 22000.0 135.6486 4000.0 136.3927 2800.0 137.096 230000.0 139.1114 520000.0 141.1277 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2200000.0 309.2447 11000.0 322.0476 1600.0 327.1127 11000.0 327.2175 12000000.0 327.2974 60000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TX PEPMASS=381.2648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TX SCANS=647 50.2127 1600.0 53.6972 3000.0 55.7147 3300.0 55.9952 3200.0 57.0331 20000.0 57.1845 1400.0 59.0124 72000.0 61.987 1600.0 63.54 1700.0 64.8717 1700.0 65.0381 2700.0 68.4066 3600.0 69.0331 4600.0 69.3614 2800.0 69.8576 2100.0 71.0123 140000.0 71.7049 3300.0 73.0279 4000.0 79.871 3000.0 83.0487 38000.0 84.921 3700.0 85.0278 2500.0 87.007 3500.0 87.044 3700.0 89.6594 1800.0 90.2736 2200.0 90.8141 1700.0 91.0539 37000.0 92.2736 8600.0 95.0487 11000.0 95.3161 18000.0 97.0643 540000.0 97.0706 3500.0 99.0435 2800.0 99.08 20000.0 100.7895 4700.0 107.0854 3000.0 108.0567 39000.0 109.0646 2600.0 113.0587 4600.0 113.0955 15000.0 116.9274 2400.0 121.0644 1800.0 125.0594 100000.0 126.7209 4000.0 127.771 4100.0 129.0907 3300.0 129.7026 4100.0 131.7077 4200.0 132.9627 5200.0 134.5218 3600.0 139.0751 16000.0 143.07 7100000.0 143.093 30000.0 143.251 3800.0 151.1115 2300.0 153.0907 3100.0 153.1271 29000.0 155.1429 110000.0 157.0858 270000.0 159.7442 2100.0 160.3596 3100.0 162.0522 1900.0 163.076 8800.0 163.1486 5400.0 164.9262 3000.0 165.0903 4100.0 169.0859 58000.0 174.9548 61000.0 175.1481 140000.0 175.9927 1900.0 176.9598 15000.0 177.1637 170000.0 179.1432 3900.0 181.0859 250000.0 181.159 56000.0 191.1444 5300.0 193.1409 7100.0 193.1587 490000.0 201.1639 1500000.0 201.1788 5300.0 201.302 4100.0 203.1796 220000.0 205.1589 83000.0 207.1744 54000.0 209.1178 2700.0 217.1587 2200.0 219.1748 880000.0 221.1555 2400.0 221.1902 15000.0 229.1956 340000.0 233.191 6000.0 234.123 3500.0 237.1252 1800.0 237.274 2300.0 245.2274 20000.0 247.1703 9500.0 247.2064 61000.0 255.2112 15000.0 256.8665 3300.0 257.2273 60000.0 266.0298 4700.0 266.9065 14000.0 273.2271 3600.0 273.2585 3700.0 275.2101 4800.0 275.2373 220000.0 276.2035 3700.0 283.2148 14000.0 283.2428 850000.0 283.2736 9900.0 289.217 130000.0 291.233 500000.0 293.2481 54000.0 301.217 430000.0 301.2535 310000.0 304.3308 4000.0 307.2271 43000.0 309.246 85000.0 317.2132 8100.0 317.2482 190000.0 319.2277 2100000.0 319.2569 32000.0 327.1518 2900.0 327.2328 3800000.0 332.0054 3500.0 335.2599 20000.0 337.2384 3900000.0 343.2276 6900.0 345.2432 2400000.0 363.1599 4900.0 363.2541 4200000.0 381.1332 4400.0 381.1626 76000.0 381.186 36000.0 381.2644 10000000.0 381.3466 7000.0 381.3653 58000.0 400.5521 4900.0 404.1255 2000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TY PEPMASS=343.2129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(9S,12S,15S)-d10-13-PhytoF[13R,16R] (LMFA02040033) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1O[C@@H]([C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17+/m0/s1 INCHIAUX=LWIIWULNZCFOCA-QYLYFVOLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TY SCANS=648 51.0861 1500.0 51.4588 4100.0 51.6571 1900.0 52.5196 2700.0 53.2802 1800.0 53.3984 2900.0 56.1186 4200.0 57.0331 200000.0 57.0635 4700.0 58.0047 3400.0 59.0124 40000.0 59.0487 5300.0 59.2874 2000.0 64.7529 1500.0 64.8129 2100.0 66.5204 4800.0 69.0332 16000.0 69.7149 5200.0 71.0489 70000.0 73.0282 30000.0 73.785 2000.0 73.8308 2100.0 75.8903 1500.0 81.0331 5000.0 83.0488 120000.0 85.028 140000.0 85.3329 3700.0 85.8029 120000.0 87.0074 29000.0 87.0383 31000.0 87.0437 1500000.0 89.3065 2500.0 89.3978 6600.0 92.275 31000.0 94.0409 6300.0 95.049 24000.0 97.0646 130000.0 97.0707 2100.0 99.0437 130000.0 100.6149 3400.0 101.0598 4300.0 102.9633 3200.0 109.0645 75000.0 111.0439 17000.0 111.0802 19000.0 112.0517 16000.0 113.0596 39000.0 115.0752 12000.0 115.9192 5100.0 116.9272 6600.0 121.0642 16000.0 123.0803 51000.0 125.0596 26000.0 125.0959 150000.0 127.0752 24000.0 127.1114 18000.0 134.5986 2300.0 135.0801 41000.0 137.0964 7600.0 139.0751 7100.0 139.0855 3700.0 141.1273 25000.0 144.2658 1600.0 146.8148 1800.0 146.9596 6200.0 149.9356 2300.0 151.77 4700.0 153.091 140000.0 155.1432 2700.0 162.9818 55000.0 163.1117 100000.0 165.1273 15000.0 170.9604 4900.0 171.1016 680000.0 171.1153 12000.0 172.2124 5100.0 174.9552 2000.0 175.2557 5100.0 181.1224 48000.0 181.5612 2400.0 183.1374 16000.0 185.117 200000.0 186.9918 3500.0 191.1433 120000.0 193.159 360000.0 195.1737 4400.0 197.1179 33000.0 199.1332 26000.0 200.1052 31000.0 204.6736 3000.0 205.1595 70000.0 206.8976 44000.0 206.9717 150000.0 206.9879 2800.0 207.9005 2000.0 209.118 290000.0 209.1546 2300.0 210.9926 2200.0 211.1334 71000.0 211.1694 10000.0 216.9668 60000.0 219.1388 77000.0 220.095 2300.0 220.7285 4300.0 221.1177 33000.0 221.1533 16000.0 223.1336 330000.0 225.1122 5000.0 225.1493 5600.0 227.126 14000.0 229.1438 45000.0 231.1387 13000.0 235.1339 330000.0 237.1239 11000.0 237.1492 5800000.0 239.1299 6100.0 239.1644 28000.0 241.1446 29000.0 243.1596 61000.0 244.9721 6000.0 245.1909 130000.0 247.1326 6400.0 249.1492 450000.0 251.1665 4300.0 253.1452 92000.0 255.1191 5500.0 255.1601 1100000.0 255.1877 6300.0 257.1755 6100.0 265.1449 13000.0 267.1599 150000.0 271.1634 6200.0 275.0336 3000.0 276.2964 4100.0 287.1664 26000.0 289.1808 340000.0 297.2026 6000.0 305.1739 34000.0 307.1908 210000.0 323.1867 32000.0 325.2022 1800000.0 341.1974 60000.0 343.0352 2800.0 343.0487 11000.0 343.0763 15000.0 343.1008 69000.0 343.126 260000.0 343.144 210000.0 343.2125 39000000.0 343.282 230000.0 343.2991 280000.0 343.3244 69000.0 343.351 6000.0 343.3715 3200.0 343.8884 2600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000TZ PEPMASS=333.2072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGA2 (LMFA03010035) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1 INCHIAUX=MYHXHCUNDDAEOZ-FOSBLDSVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000TZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000TZ SCANS=649 50.2853 1400.0 50.3643 3000.0 53.8342 1700.0 53.9293 1900.0 54.1398 1800.0 56.1618 4200.0 57.0331 360000.0 57.0358 5500.0 59.0123 800000.0 59.7945 1400.0 61.9868 2000.0 63.935 3300.0 65.0381 230000.0 65.2046 2900.0 65.9393 5800.0 67.0537 400000.0 67.2585 1500.0 67.6341 3900.0 67.7688 1700.0 67.8013 28000.0 69.0331 44000.0 70.7567 2100.0 70.8204 1900.0 71.0123 26000.0 71.0487 8400.0 73.028 6500.0 73.8187 3600.0 74.107 3800.0 74.4777 1300.0 75.8012 1500.0 80.0253 52000.0 81.033 130000.0 81.0695 22000.0 83.0486 190000.0 83.1022 1700.0 83.2057 1900.0 85.028 110000.0 85.0646 17000.0 86.7414 2000.0 86.7705 2400.0 87.0072 99000.0 87.0438 15000.0 92.2746 20000.0 93.033 75000.0 93.3101 4000.0 94.8372 3500.0 95.0486 590000.0 96.958 1800.0 97.028 13000.0 97.0643 170000.0 99.0437 35000.0 99.08 4600.0 106.0409 130000.0 107.0487 490000.0 107.0851 14000.0 107.1848 4100.0 109.0565 7000.0 109.0576 16000.0 109.0644 1800000.0 109.072 32000.0 111.0435 15000.0 111.08 210000.0 112.9842 190000.0 113.0594 62000.0 113.0956 2800000.0 113.1074 10000.0 116.2495 2500.0 119.0488 79000.0 120.0564 21000.0 121.0557 4500.0 121.0644 640000.0 121.2994 2300.0 122.0355 6500.0 123.0444 2400.0 123.0799 190000.0 125.0593 73000.0 125.0957 29000.0 127.0749 30000.0 127.1102 2500.0 131.0487 37000.0 133.0644 95000.0 134.0722 11000.0 135.0801 800000.0 135.0895 7100.0 136.0512 16000.0 137.0957 430000.0 139.0771 4300.0 139.1111 20000.0 143.0697 9300.0 145.0494 4600.0 145.0645 72000.0 147.0326 1900.0 147.0437 10000.0 147.0802 100000.0 147.116 3200.0 149.0962 5000.0 149.1325 29000.0 150.0668 3000.0 151.1115 15000.0 151.6971 2100.0 157.0645 20000.0 157.101 33000.0 157.7062 2500.0 158.0725 120000.0 159.0803 460000.0 160.0882 100000.0 161.0959 400000.0 161.1324 4100.0 162.1035 5100.0 163.0747 2700.0 163.0975 11000.0 163.1115 950000.0 163.148 130000.0 165.0912 5200.0 165.1284 2500.0 171.0799 23000.0 171.1167 210000.0 172.0881 100000.0 173.0959 410000.0 173.1326 5800.0 174.1038 540000.0 174.1184 6900.0 174.9553 2100.0 175.0788 2600.0 175.0958 21000.0 175.1116 3100000.0 175.1271 4900.0 175.1458 1900.0 177.1274 94000.0 180.9112 4100.0 183.1016 120000.0 185.0963 98000.0 185.1166 110000.0 186.1036 92000.0 187.1117 500000.0 188.1197 290000.0 189.0915 110000.0 189.1274 7500000.0 190.1351 43000.0 191.1431 900000.0 191.1606 9100.0 192.1149 3200.0 193.1582 22000.0 195.1017 65000.0 197.0805 5600.0 197.1175 35000.0 199.112 44000.0 200.12 66000.0 201.0915 2700.0 201.1274 42000.0 201.1628 5200.0 203.1066 14000.0 203.1431 290000.0 203.1806 5900.0 204.1146 650000.0 204.129 3500.0 205.1217 9300.0 206.1303 700000.0 206.148 8100.0 207.1018 600000.0 207.1381 46000.0 207.1745 2300.0 209.1178 190000.0 209.1538 15000.0 213.0919 14000.0 213.1279 45000.0 214.1354 46000.0 215.1071 41000.0 215.1432 64000.0 215.8243 2100.0 216.1515 35000.0 217.124 400000.0 217.1589 1100000.0 217.1803 9200.0 218.1305 55000.0 219.102 110000.0 219.1372 8400.0 221.1177 220000.0 223.1332 29000.0 227.1458 3100.0 229.159 210000.0 229.1952 23000.0 230.1669 38000.0 231.1019 110000.0 231.1744 7200.0 232.146 26000.0 233.118 170000.0 235.0979 7900.0 235.1091 8600.0 235.1334 2400000.0 235.1707 62000.0 235.8043 4100.0 239.1645 44000.0 241.158 17000.0 242.167 15000.0 243.1748 240000.0 253.1957 260000.0 255.175 78000.0 259.2139 4700.0 265.4182 2000.0 269.1908 260000.0 271.1455 78000.0 271.1577 3400.0 271.2065 13000000.0 271.2553 22000.0 271.2672 73000.0 271.2846 4500.0 273.1856 45000.0 279.1745 26000.0 286.5827 1800.0 287.1136 53000.0 287.2017 4800.0 289.1873 4700.0 289.2173 140000.0 291.1962 82000.0 296.1864 5100.0 297.1855 230000.0 297.7141 3400.0 307.3206 3100.0 315.1595 4600.0 315.1963 1700000.0 315.2255 5800.0 333.169 4100.0 333.2068 1400000.0 333.2469 4100.0 333.2667 2500.0 357.413 1900.0 358.1198 5300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U0 PEPMASS=351.2179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2 (LMFA03010004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U0 SCANS=650 52.6352 2900.0 54.5423 1800.0 54.5903 1700.0 56.1619 22000.0 56.5015 3400.0 57.0331 62000.0 59.0123 720000.0 61.2961 3800.0 61.9871 3100.0 62.984 3500.0 63.7097 3300.0 64.8978 3800.0 65.0382 89000.0 65.2981 1400.0 65.6772 2100.0 67.0539 33000.0 67.8015 69000.0 67.9004 5700.0 68.3808 2900.0 69.0331 29000.0 69.3231 2300.0 70.5644 4700.0 71.0124 49000.0 71.0488 3800.0 72.9422 5200.0 73.4482 1700.0 75.1399 1900.0 78.2737 4100.0 80.0253 3400.0 80.5501 3900.0 80.6806 3500.0 81.0332 77000.0 81.0696 97000.0 81.4299 1800.0 83.0488 160000.0 83.4206 5100.0 83.5349 4300.0 84.8979 1700.0 85.028 15000.0 85.0643 10000.0 85.8213 4400.0 87.0437 1800.0 89.3775 1900.0 92.2741 14000.0 95.0488 420000.0 95.3377 1900.0 96.2566 4700.0 96.9588 2800.0 97.0645 130000.0 97.8521 5200.0 98.628 3700.0 99.0434 3600.0 99.0802 1800.0 99.7008 2700.0 101.0593 100000.0 102.4235 4200.0 106.041 89000.0 107.0489 290000.0 108.0567 3600.0 109.0645 230000.0 111.0437 16000.0 113.0595 7700.0 113.0959 24000.0 113.3471 5000.0 119.0489 74000.0 119.0852 73000.0 121.0645 780000.0 121.4773 3600.0 123.0801 140000.0 123.664 3400.0 124.0517 3400.0 125.0595 25000.0 127.075 27000.0 131.0488 37000.0 133.0645 50000.0 134.0722 9700.0 135.0802 450000.0 139.0755 5000.0 144.057 3600.0 144.7427 3100.0 145.0647 99000.0 146.9604 5400.0 147.0802 130000.0 147.1165 34000.0 149.0597 11000.0 149.1323 20000.0 153.091 35000.0 158.0725 790000.0 158.0854 8500.0 159.0805 140000.0 160.0882 420000.0 161.0962 410000.0 161.1323 15000.0 163.1118 35000.0 163.1481 79000.0 163.767 5000.0 164.1174 1800.0 165.1274 7000.0 168.7941 5700.0 171.0804 44000.0 171.1167 180000.0 172.0898 6500.0 173.0962 190000.0 174.1041 110000.0 174.9551 2200.0 175.1118 180000.0 177.1264 10000.0 185.0961 19000.0 186.1042 33000.0 187.1116 450000.0 188.1197 54000.0 189.0923 160000.0 189.0992 41000.0 189.1275 22000000.0 189.155 65000.0 189.1633 150000.0 190.1342 18000.0 191.1067 79000.0 191.1436 66000.0 193.1588 33000.0 197.095 4300.0 199.1114 11000.0 200.1196 24000.0 201.128 33000.0 203.1433 1400000.0 203.1729 1600.0 203.1807 1800.0 205.122 15000.0 205.1591 25000.0 206.1301 16000.0 207.1021 120000.0 207.1383 66000.0 209.1181 26000.0 213.0916 7900.0 213.1278 8100.0 215.0895 3500.0 215.1076 320000.0 215.1426 150000.0 217.0867 150000.0 217.1239 3700.0 217.1591 750000.0 217.1798 5700.0 219.1368 2100.0 221.1533 21000.0 223.9807 5200.0 226.0986 2100.0 228.1521 6200.0 229.1594 170000.0 229.1964 14000.0 230.1668 16000.0 231.102 400000.0 231.137 11000.0 233.1179 4700000.0 235.1337 230000.0 235.1684 7800.0 241.1594 6800.0 242.1668 6700.0 243.1752 290000.0 245.1181 23000.0 251.1282 29000.0 253.1955 120000.0 255.1753 59000.0 256.1834 3900.0 269.1906 140000.0 270.7299 5100.0 271.1279 12000.0 271.146 170000.0 271.1583 130000.0 271.2067 25000000.0 271.2555 110000.0 271.2679 150000.0 271.2846 32000.0 271.3022 5000.0 273.1856 8200.0 274.0262 5300.0 276.3911 2800.0 287.2008 5200.0 288.9018 5300.0 289.2173 240000.0 297.186 500000.0 313.6982 1900.0 315.1965 4200000.0 315.3245 1800.0 325.9052 5500.0 333.2073 380000.0 336.2928 6100.0 347.8022 5700.0 351.2171 2000.0 354.7084 5800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U1 PEPMASS=343.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(11)-EpDPE (LMFA04000035) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U1 SCANS=651 50.5378 4584.200684 54.3516 4784.085938 56.5114 5212.602051 57.0346 11052.855469 58.0059 5625.407715 59.0137 278489.46875 65.0397 5850.806152 67.0552 22269.859375 67.0569 4909.398438 69.0345 20994.191406 71.0137 18797.019531 73.0294 26035.568359 81.0711 4914.694336 83.0501 12483.580078 88.9582 4914.453613 93.0345 9526.958984 93.0708 17627.896484 95.0501 144783.015625 100.0405 5137.803711 106.0424 8631.975586 107.0503 11140.878906 107.0868 12414.819336 109.1024 7233.847656 116.7281 5061.564453 119.05 13927.830078 119.0865 16731.361328 121.0616 8325.004883 121.0658 115873.4375 121.1022 251329.9375 131.0867 11252.97168 133.066 10158.173828 133.1022 45561.953125 135.0814 211260.21875 135.113 5748.435547 135.1179 85495.117188 137.0971 15287.458984 145.1022 7974.53125 147.0815 6606.019043 147.1179 23671.833984 149.0907 8510.05957 149.0972 132932.859375 149.1279 6512.268555 149.1335 111480.554688 152.0842 5711.546875 153.092 1215212.75 161.1336 88968.164062 163.0766 9232.0625 165.092 59149.777344 167.1077 7937.847656 173.1338 7921.602051 173.4716 32501.837891 175.1125 5565.395996 176.0843 9700.321289 177.1288 7618.193848 181.0871 50030.375 189.1285 21454.177734 189.1648 8247.827148 190.1277 7244.136719 190.1363 92271.234375 190.2634 5962.887207 191.1438 10246.746094 193.0865 15852.74707 194.0948 58947.210938 197.1191 7193.267578 202.6494 5587.956543 207.1394 6889.402832 209.1184 7755.997559 227.1806 24223.490234 245.1906 9456.856445 281.2275 91076.6875 285.0027 5892.561035 299.2386 30176.560547 325.2175 20911.115234 343.2278 42576.921875 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U2 PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Protectin DX (LMFA04040003) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-XLBFCUQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U2 SCANS=652 57.0344 25848.076172 59.0137 245093.25 59.0155 10781.129883 65.0396 9654.522461 69.0345 34687.0625 71.0137 12061.357422 74.6445 6217.226074 74.7267 6682.716309 81.0346 7334.178223 81.0709 11736.087891 82.4849 7334.368164 83.0502 16869.300781 91.0552 14417.770508 93.0345 1053664.25 95.0501 45377.164062 97.0657 20335.708984 107.0499 27174.701172 107.0866 11915.208984 108.058 26501.53125 109.0657 28007.681641 109.1022 9954.901367 111.0814 78358.140625 118.0562 7256.95752 119.0464 9753.744141 119.0501 104238.523438 119.0864 11037.827148 123.0451 78529.398438 123.0814 20791.296875 133.0658 10988.19043 134.0739 8369.693359 135.0814 84196.882812 136.0529 418899.84375 137.0607 313474.59375 137.097 61514.882812 144.1111 8371.173828 145.1022 8665.393555 147.0811 7221.272949 147.1181 15922.112305 149.0971 14713.509766 151.113 15686.318359 152.0849 9244.819336 153.092 2333071.0 159.0815 25447.689453 159.1181 14814.0625 161.097 50657.648438 161.1335 37402.546875 163.0768 13905.943359 163.1125 16340.363281 168.7994 7163.061035 173.0967 10161.818359 173.134 8315.405273 173.4731 48329.917969 177.1284 47670.265625 181.087 117430.210938 186.1043 7517.896484 187.1129 14299.032227 188.1206 212947.203125 189.1283 25354.800781 195.1031 11578.793945 197.1183 16370.608398 199.1495 23747.710938 201.1288 19903.164062 203.1441 17919.398438 205.1228 11332.660156 206.1312 623636.4375 217.1597 77053.679688 219.1388 14796.243164 221.1184 8580.563477 223.1341 22639.974609 227.1441 19477.943359 233.1543 8901.951172 243.1388 31409.900391 243.1754 8956.742188 245.1546 29532.888672 246.127 12040.425781 247.1341 30571.101562 261.1497 90761.085938 272.1419 127635.546875 290.1521 16881.5 297.2225 78909.46875 315.1964 11679.798828 315.2337 24569.585938 323.202 11193.720703 325.7343 8048.518066 341.2124 62056.855469 359.223 447504.25 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U3 PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-epi-10-F4t-NeuroP (LMFA04010050) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=JXCVDPPSQVTMJG-MBNBNMNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U3 SCANS=653 53.375 10404.765625 56.767 9560.588867 59.0138 795741.875 69.0346 46424.886719 71.0138 81572.289062 73.3292 10011.444336 73.5785 10281.710938 79.9752 11430.417969 81.0344 16627.804688 81.071 25377.621094 83.0501 70805.351562 83.9482 11158.892578 85.5541 11358.104492 93.0346 46939.796875 93.0388 9703.439453 95.0502 20486.761719 105.0711 15715.902344 106.0424 15538.716797 107.0502 47841.769531 109.0659 53968.007812 109.1023 17604.121094 109.2136 11049.34375 110.0373 2272251.5 111.0815 106928.953125 113.0972 12780.038086 115.0552 13741.054688 119.0502 18471.791016 123.0815 256408.375 125.0971 13761.631836 133.0658 25873.091797 133.1022 106959.039062 135.0815 241853.9375 136.053 136166.90625 137.0972 166490.015625 145.0661 11666.579102 147.1181 16616.511719 148.0896 11334.389648 151.1129 117605.632812 153.0921 5759256.0 159.0816 16096.063477 159.1179 282531.90625 161.0972 581339.0 163.0768 23403.533203 163.113 43304.53125 170.7565 12482.457031 173.4729 80896.75 177.1285 120251.21875 179.1078 806583.9375 180.1154 12515.55957 181.087 143406.328125 187.1128 52863.808594 189.1285 13713.257812 197.1185 41899.515625 205.1234 171533.640625 221.1183 59053.648438 221.155 17421.669922 235.1995 11211.325195 243.2122 14603.383789 253.196 18382.367188 271.2068 53484.328125 279.2119 63165.375 282.5121 11821.544922 287.2018 44248.5 289.2169 40698.007812 292.956 12040.235352 297.1862 14723.655273 297.2222 57782.878906 309.4307 10248.850586 310.0128 11038.561523 313.2165 15967.819336 315.1965 94807.125 323.2018 58054.511719 333.2073 146238.109375 341.2122 147952.21875 359.2228 206439.96875 377.2332 4445104.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U4 PEPMASS=343.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent_16_RS_9_epi_ST_D14_10_PhytoF (LMFA02040134) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/[C@H]1O[C@@H]([C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1 INCHIAUX=ABMOBHDJIUJCNP-PTZPOEMYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U4 SCANS=654 57.0345 45000.0 83.0502 24000.0 87.0451 92000.0 123.0815 35000.0 125.0972 37000.0 127.1128 51000.0 155.1078 21000.0 171.1027 86000.0 185.1183 25000.0 237.1496 120000.0 255.1604 24000.0 325.2021 24000.0 343.2125 1200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U5 PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-F4t-NeuroP (LMFA04010058) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=JXCVDPPSQVTMJG-CQZHOLLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U5 SCANS=655 55.0622 34148.824219 56.9865 31053.726562 59.0138 1385015.375 59.4603 27699.953125 63.7501 32858.1875 68.5921 28115.394531 71.0138 184145.0 71.3452 27202.107422 78.7801 28406.566406 79.8762 29894.017578 83.0502 121741.367188 83.2074 27882.939453 85.2631 35845.554688 87.2134 32232.917969 93.0346 67984.585938 101.2084 29600.351562 107.0501 54065.570312 109.0659 48709.445312 109.1022 53257.699219 110.0373 3879791.25 111.0815 155070.84375 116.8259 29230.824219 120.9961 28412.470703 121.066 27867.677734 123.0815 461158.78125 123.7019 29512.193359 125.5993 29707.503906 132.2822 30713.644531 133.0656 40179.492188 133.1023 197000.8125 135.0815 414200.84375 136.0529 258738.765625 137.0972 273172.0625 142.1524 29891.875 147.1179 42705.929688 149.0972 41226.667969 151.1128 267507.375 153.0921 10551280.0 158.6908 29261.925781 159.1179 485144.9375 161.0972 910160.0625 161.1342 30736.873047 163.1131 99326.40625 173.4699 182633.75 173.4793 69505.8125 177.1285 209915.078125 179.1077 1589597.125 181.087 333206.71875 187.1129 84057.929688 189.3793 30105.443359 197.1182 60193.019531 205.1234 345061.375 221.1181 112589.851562 243.2562 30541.964844 250.9488 29961.505859 271.2077 59961.113281 275.9359 31720.664062 279.1845 30699.099609 279.2121 94307.304688 287.2013 101772.125 289.2173 96286.109375 297.1863 38143.738281 297.2222 139375.75 315.1962 170582.546875 320.1749 31883.160156 323.2014 184120.703125 333.2071 294708.625 341.2123 291416.96875 353.078 30962.347656 359.2227 359441.0 377.2332 9340678.0 377.5549 32492.240234 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U6 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-10-HDoHE (LMFA04000027) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=DDCYKEYDTGCKAS-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U6 SCANS=656 55.0178 25572.013672 59.0138 775776.5 60.8355 20856.992188 67.0553 44056.78125 69.0346 62160.316406 71.0138 43483.074219 79.3334 21846.101562 83.0502 49112.421875 87.9565 22394.017578 93.0708 26772.279297 107.0867 89680.078125 109.1023 47579.472656 114.9947 22757.716797 116.6392 24033.193359 119.0501 87805.390625 119.0865 45585.367188 121.0659 564947.125 121.1022 87091.875 129.9222 22666.511719 133.1024 80519.46875 135.0815 206932.8125 135.1179 187082.390625 137.0972 306935.75 143.0865 22386.5 145.1021 47768.539062 147.1177 59590.191406 149.1335 37231.796875 153.0921 4823371.5 159.1178 52052.691406 161.1336 1677800.125 163.0764 119996.0625 163.1495 49550.589844 173.1334 47118.757812 173.4747 136157.34375 175.1492 84559.960938 181.0871 1080318.875 187.1496 30129.359375 189.1285 94080.398438 189.165 129106.84375 190.1364 332626.6875 191.1441 30853.306641 205.1602 27348.314453 227.1806 309365.65625 252.2867 23213.533203 255.212 27852.580078 270.1716 23633.082031 272.8904 20357.710938 281.2274 1290990.75 282.2911 22507.603516 285.9489 21850.75 299.2379 213941.25 301.9799 21785.505859 315.2325 31430.572266 325.2173 394174.875 343.2279 529057.5 343.2508 31632.078125 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U7 PEPMASS=343.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HDoHE (LMFA04000028) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=LTERDCBCHFKFRI-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U7 SCANS=657 57.0345 24546.105469 59.0137 368107.625 59.0155 13987.615234 65.0396 8807.392578 67.0552 84032.34375 69.0345 48270.332031 70.0856 5302.861816 71.0138 14370.050781 71.0503 5940.446289 76.129 5900.124512 81.0345 6143.706543 83.0501 26914.626953 84.045 5389.615723 85.0296 6885.143066 91.0552 16471.255859 91.6306 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11636.098633 189.1647 18468.271484 191.1438 11869.241211 193.087 111139.476562 193.1599 11425.919922 194.0948 379859.125 209.1182 10590.813477 215.1807 35019.648438 219.139 6107.512207 227.1805 75716.703125 234.8458 5979.231445 245.1911 25467.816406 253.1964 8926.463867 259.1703 22017.283203 278.6282 5563.992188 281.2276 259648.03125 299.2382 60507.679688 325.2175 93601.859375 343.228 332945.0625 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U8 PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-DiHDPE (LMFA04000041) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=LINXWSBRRJSWHL-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000U8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000U8 SCANS=658 56.356 8754.262695 57.0345 46627.15625 58.006 245638.578125 59.0138 978866.5625 67.0553 15585.893555 67.411 8363.229492 67.9818 7598.355469 69.0346 32068.626953 69.4876 8770.09082 71.0138 58518.207031 71.0503 10166.874023 73.0295 766280.8125 75.7693 8097.507812 81.0346 23933.515625 83.0502 84096.03125 84.0216 17642.699219 85.0294 41449.984375 87.0455 13919.040039 93.0347 10316.65918 95.0502 37457.578125 95.0866 13946.132812 97.0296 10013.62793 97.0659 35593.082031 99.0451 22863.646484 102.6384 7555.749512 103.9542 7989.287598 105.0711 10168.303711 106.0424 17685.978516 107.0502 16659.089844 107.0866 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27593.210938 177.1286 28799.478516 179.108 14824.054688 179.1442 45796.171875 187.037 8995.018555 187.1497 11758.0625 189.1285 198528.828125 191.1079 67340.742188 193.1234 4619674.5 195.1389 38494.496094 205.1234 185362.453125 207.139 142814.25 209.1546 9594.069336 215.1077 16112.974609 221.1181 24899.300781 223.134 453324.21875 227.1803 13569.664062 233.1183 65194.042969 233.1539 13280.633789 234.1261 186521.5 245.9397 10266.241211 251.129 144411.484375 277.3933 9315.919922 281.2274 149157.609375 299.2378 50216.964844 325.217 66504.992188 343.2278 248322.734375 361.2384 2139846.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000U9 PEPMASS=343.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13(14)-EpDPE (LMFA04000036) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand 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INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=GKBLNJXQDMHILB-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UA SCANS=660 55.0189 44225.128906 56.6848 24394.994141 59.0139 42024.75 71.0138 127257.6875 71.0502 221327.421875 71.4742 26541.417969 75.0128 26266.472656 75.1514 27937.482422 90.4327 25075.910156 93.0709 87045.65625 95.0503 26283.765625 97.0659 104584.148438 109.066 67563.851562 111.0815 813544.6875 119.0866 615565.875 120.0901 27243.607422 120.6965 24549.794922 121.1025 36775.808594 121.5669 27074.451172 123.0814 35894.726562 125.0971 93505.023438 127.1128 60493.929688 137.0972 459604.375 143.6299 29146.974609 153.0928 27451.113281 156.5065 28975.957031 171.1027 3552034.75 173.467 61784.246094 173.476 119505.460938 181.1234 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130092.515625 342.1755 4898.087891 343.2278 165910.734375 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UC PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14-epi-14-F4t-NeuroP (LMFA04010102) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=SNPJCMSWLFPGRU-OZRWBECLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UC SCANS=662 52.8246 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187.0764 28147.119141 187.1128 223471.40625 193.1242 25272.945312 195.1027 340765.0625 201.7486 19620.574219 203.1077 125668.40625 203.1438 25400.259766 205.087 689006.9375 205.1234 73103.453125 207.1026 91622.15625 213.0923 26644.005859 215.1803 20774.884766 216.894 17267.525391 217.1595 23555.955078 221.1183 188109.765625 223.0979 65753.984375 224.1055 193213.703125 225.0333 16439.294922 225.1648 23945.0625 231.1026 449667.75 231.1151 31134.326172 239.1287 24115.666016 241.1963 30070.121094 243.175 42916.917969 243.2118 23929.96875 249.1133 108184.0 250.1204 49506.855469 253.1965 56273.488281 269.1906 22447.001953 271.2067 263749.59375 279.2117 117426.0 287.2014 63251.875 289.2003 20146.322266 289.2168 65213.503906 297.2222 156690.5 305.2122 80360.148438 309.1733 50870.355469 315.1965 235339.46875 323.2018 51424.871094 333.2071 364463.03125 341.212 143775.078125 359.2229 151825.796875 377.2332 6086898.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UE PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 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179.1435 14677.063477 189.0916 15547.762695 189.1285 208481.46875 189.165 63341.589844 191.108 39191.726562 191.1443 22726.742188 201.1646 18375.820312 205.1234 836756.8125 206.1311 36707.070312 207.1392 84561.171875 213.165 16118.067383 215.1064 15470.987305 227.1806 180503.8125 233.1183 156923.015625 234.1261 491532.6875 245.1905 13994.425781 253.1958 17935.716797 281.2274 890951.375 287.775 12707.213867 299.2382 152222.953125 325.2173 254136.1875 338.2944 15156.124023 343.2278 592753.75 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UF PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-epi-15-E2t-IsoP (LMFA03110125) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS 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ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGF2alpha (LMFA03010026) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 INCHIAUX=LOLJEILMPWPILA-AMFHKTBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UH SCANS=667 54.9074 21000.0 57.0345 160000.0 57.4885 21000.0 59.0138 210000.0 62.6242 23000.0 65.0397 85000.0 70.9842 20000.0 83.0501 37000.0 83.4408 22000.0 91.0552 87000.0 93.0345 87000.0 97.0659 27000.0 105.0707 30000.0 106.0425 59000.0 109.066 21000.0 113.0929 38000.0 113.0971 770000.0 119.0499 20000.0 119.0866 230000.0 125.0972 28000.0 129.0708 30000.0 132.058 62000.0 137.0968 24000.0 139.1129 49000.0 145.1023 170000.0 147.1179 230000.0 157.1024 120000.0 163.1129 220000.0 164.9228 22000.0 165.0918 50000.0 169.0871 110000.0 169.3227 24000.0 171.1022 26000.0 173.0976 27000.0 173.1336 450000.0 175.1129 120000.0 177.0923 81000.0 177.1282 28000.0 180.1155 110000.0 185.1331 27000.0 189.1284 150000.0 191.1077 740000.0 191.1442 85000.0 200.5021 22000.0 201.0922 180000.0 202.1365 46000.0 207.1388 92000.0 209.1182 110000.0 214.6915 25000.0 217.1234 590000.0 217.1597 80000.0 219.1026 1700000.0 234.6947 23000.0 235.134 250000.0 235.2066 30000.0 243.1755 49000.0 245.1911 150000.0 248.208 20000.0 253.196 71000.0 271.2066 310000.0 279.1966 61000.0 289.1808 1400000.0 297.1862 200000.0 305.2139 23000.0 307.1919 140000.0 313.503 23000.0 315.1964 3100000.0 333.2071 460000.0 351.2182 52000.0 355.4498 23000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UI PEPMASS=353.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha (LMFA03110001) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UI SCANS=668 52.5297 36903.886719 54.357 38826.726562 57.0345 49701.425781 59.0138 605359.9375 68.2192 37167.140625 69.0345 224540.609375 71.0138 355925.625 81.0345 43106.480469 83.0502 545181.875 95.0501 55437.808594 97.0659 196093.765625 99.0815 143787.140625 109.0659 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242.3469 44782.40625 245.1911 115347.265625 247.2066 1053884.75 255.2118 320679.6875 263.2015 477240.3125 265.2166 63404.558594 273.1857 138597.484375 273.2226 355937.5 281.2124 123344.445312 291.1965 803560.875 299.2015 255172.671875 309.207 1040672.75 317.212 384168.9375 335.2224 384672.40625 353.2333 17734342.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UJ PEPMASS=361.2385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16,17-DiHDPE (LMFA04000042) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=YXQCSWUATWXVGK-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UJ SCANS=669 55.019 70415.65625 57.0345 94672.671875 57.8565 61274.503906 58.006 1961167.75 59.0138 2028040.0 64.4817 52547.34375 69.0345 95152.359375 71.0138 336816.09375 73.0295 2109270.75 80.0269 61223.160156 81.0346 62223.257812 83.0502 130890.820312 84.0217 63772.167969 85.0295 76695.25 87.7159 55216.964844 91.0552 61262.875 93.071 53328.421875 93.9266 52265.34375 95.0502 140996.625 96.3958 65400.964844 97.0657 126892.617188 99.0816 94074.484375 105.2158 53711.929688 107.0866 335598.9375 109.0659 398497.125 110.0372 125609.554688 111.0814 153968.84375 119.0868 73147.429688 121.0658 236383.5 121.1022 329832.3125 123.0815 91257.320312 125.0607 150137.71875 125.097 59560.652344 127.0764 1612561.25 129.4347 61133.867188 129.7819 63742.535156 133.0664 59409.558594 133.1022 119344.789062 135.1179 715970.3125 137.0974 69320.0625 141.0923 55305.03125 147.0816 121261.460938 147.1179 173509.96875 161.1336 328453.15625 163.0763 264898.9375 173.1336 85164.945312 173.4653 99824.992188 173.4743 327339.09375 175.1492 75588.125 177.0923 91077.40625 189.1649 2435620.0 189.1748 120750.890625 201.165 393970.84375 211.1488 130093.4375 215.144 205400.71875 216.6756 59992.53125 217.16 125075.109375 219.139 152331.53125 219.1758 119051.53125 227.1806 72710.304688 229.1597 596178.6875 231.1394 69446.890625 233.1547 10424124.0 235.1701 126933.914062 245.1546 573986.5625 247.1703 432698.8125 261.1495 104658.492188 263.1652 674249.125 264.8132 65045.347656 273.1495 157094.453125 274.1575 784589.6875 281.2274 465160.15625 291.1603 1045592.625 299.238 205838.515625 325.2172 394435.25 343.2278 1106645.875 344.3153 57316.367188 361.2383 11436455.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UK PEPMASS=343.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16(17)-EpDPE (LMFA04000037) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=BCTXZWCPBLWCRV-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UK SCANS=670 57.0345 6550.364258 57.0897 2301.030273 58.6144 2558.1521 59.0137 98429.460938 61.9883 5729.588379 65.0397 3213.823486 65.4226 2912.621094 67.0553 5752.987305 69.0345 11051.202148 71.0137 9238.630859 74.7322 2394.849121 83.0502 3879.064697 91.0552 6302.818359 93.0344 3208.947021 93.0709 4994.919434 95.0501 10675.238281 97.0658 10995.242188 105.071 3365.006348 106.0424 4926.014648 107.0506 2999.35791 107.0865 11635.977539 109.0657 14197.277344 109.1022 2997.032471 111.0814 34250.148438 117.0709 5235.438965 119.0501 16398.337891 119.0865 10554.660156 121.0616 4813.366211 121.0658 63035.050781 121.1021 18265.322266 123.0813 9364.874023 125.0971 11032.927734 126.4067 2685.973633 127.0762 4879.125977 129.0381 2684.464844 131.0864 2986.239502 133.1021 18527.798828 134.0737 3749.48584 135.0813 3089.853271 135.1178 23739.708984 137.0972 11606.709961 145.066 3392.357178 147.0815 36725.644531 147.1179 37804.988281 149.0608 3648.914551 149.0973 2701.839355 149.1337 4813.119141 151.1131 4527.448242 159.118 8063.365723 160.9753 2958.520508 161.1334 9138.425781 163.0764 4160.73877 167.1081 3950.509521 173.0969 3744.146973 173.1335 22665.035156 173.4719 8543.447266 175.149 12506.922852 175.1885 2666.683594 179.1074 6675.284668 189.1649 38811.582031 201.1649 56142.472656 203.18 3361.615234 205.1233 7315.486328 215.1446 8659.557617 217.1228 3602.603027 227.1803 12626.331055 229.1597 13777.580078 233.1548 98203.179688 243.2119 2991.19458 245.1548 29678.023438 245.1916 3797.414307 246.1629 5786.133301 247.0203 3062.459229 247.1705 11779.632812 261.1497 5113.041016 273.1494 10964.701172 274.1576 55724.898438 281.2277 62751.027344 299.2384 23733.566406 315.2349 3309.946289 325.2173 26847.455078 343.2281 55752.683594 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UL PEPMASS=307.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-B1-PhytoP (LMFA02030004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=WJSAFQZKYVRPGM-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UL SCANS=671 53.7749 39543.621094 53.8655 30146.791016 57.1723 29657.007812 59.0137 101653.429688 60.8336 35112.539062 67.2661 31688.326172 69.0346 52827.753906 71.0501 9364401.0 71.0536 254092.125 79.4659 34179.035156 80.0266 133022.0 81.0346 68895.53125 83.0502 97797.921875 91.5961 38986.269531 95.0501 596713.1875 97.0658 324193.25 106.0423 80534.773438 107.0501 133729.453125 109.0628 32211.609375 109.0658 352318.3125 119.0759 37564.242188 119.3514 39635.824219 120.0581 35849.292969 121.0658 108286.359375 123.0814 227883.703125 123.0859 46029.054688 130.4856 41503.5625 131.0501 43045.546875 136.0091 41891.226562 137.0971 74256.859375 139.0768 90077.773438 146.0734 38017.824219 163.1127 118081.320312 164.0842 240226.28125 173.1336 66657.742188 173.4707 186625.109375 175.1127 270910.71875 175.7002 40071.808594 176.1207 64048.335938 177.1286 170146.671875 179.1441 137457.734375 189.128 83597.617188 191.1441 1318758.375 195.139 62729.640625 199.1125 106188.578125 199.134 1774406.625 205.1235 63807.144531 211.1339 350918.0 217.1234 204147.515625 223.134 4435664.5 233.1548 99218.835938 235.1339 7671621.5 245.1915 121714.140625 249.1494 109217.617188 271.172 45138.5625 289.181 2653839.25 294.8792 41426.277344 307.1915 15639412.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UM PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-epi-16-F1t-PhytoP (LMFA02030020) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=RQXBHXSBLSHCPO-ZRMZGJFNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UM SCANS=672 50.2711 43912.722656 51.7862 40858.242188 59.0138 82937.4375 61.6009 39760.769531 64.3971 40192.992188 64.4989 39188.65625 67.2603 41438.84375 71.0138 164882.046875 76.5463 43587.683594 83.0503 86086.4375 83.4395 44456.21875 85.4869 42895.722656 90.2996 50247.003906 97.0659 48277.101562 111.0816 63301.617188 125.0973 78529.6875 127.1128 258432.0 130.9315 48164.402344 141.1286 84418.460938 151.1129 341514.6875 153.1285 167620.984375 173.4727 279848.09375 175.1492 55585.921875 177.1288 58988.640625 181.1599 240014.203125 185.1183 388528.25 186.8171 44697.371094 189.1281 47976.527344 195.1387 94475.789062 197.1178 87742.414062 197.1547 619386.375 203.1805 71351.195312 205.1476 44429.128906 207.1391 244404.125 221.191 506947.78125 223.1704 264629.59375 225.1496 3386643.25 229.1959 100859.257812 233.1547 586017.0625 235.1705 218537.421875 237.1859 1228208.375 247.1704 506297.625 247.2071 85758.367188 251.1653 685831.6875 252.2838 48636.640625 255.1968 245869.84375 263.2015 295807.09375 265.1808 3149157.75 269.1761 73104.367188 273.1861 671685.375 283.1914 4385848.5 291.1781 49160.109375 291.1964 928014.1875 296.1568 54662.96875 309.2071 695533.9375 327.2176 19668230.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UN PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-hydroxy-linoleic acid (LMFA02000316) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCC(O)C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- INCHIAUX=MZQXAWAWDWCIKG-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UN SCANS=673 223.1338 5386900.0 254.9333 114830.0 266.9809 171380.0 274.991 219310.0 277.1665 4353400.0 295.1535 12245000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UO PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-F1t-PhytoP (LMFA02030019) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=RQXBHXSBLSHCPO-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UO SCANS=674 49.6423 37561.277344 50.6972 33368.621094 57.0346 97537.085938 58.8125 41513.734375 59.0139 76333.085938 59.6569 42237.4375 63.901 38022.714844 65.5638 36564.507812 71.0138 310510.15625 71.0502 76709.226562 73.0295 64300.300781 82.3028 38073.183594 83.0502 56325.066406 85.0658 55190.558594 88.2753 44454.347656 91.6237 36305.835938 97.0656 52673.289062 99.5348 40963.609375 103.1826 39196.167969 109.2271 38951.703125 125.0972 108676.53125 125.3452 38846.269531 127.0765 77345.226562 127.1128 249648.171875 139.0764 49689.355469 139.1131 47154.660156 141.1287 56099.378906 151.1128 458411.78125 153.1283 184860.53125 164.0252 41421.519531 167.1441 45226.5625 168.4499 43331.871094 173.4695 197382.078125 175.1495 44882.121094 177.1288 92049.796875 179.1443 60759.890625 181.16 315141.1875 185.1183 431279.125 195.139 64131.300781 197.1184 92808.828125 197.1547 543575.8125 203.1804 105830.007812 207.139 234232.46875 219.1752 55078.207031 221.191 327273.96875 223.1704 294019.71875 225.1496 3377911.5 229.1961 92968.28125 233.1546 572988.8125 235.1703 235659.5 237.1861 1299660.625 247.1704 528545.75 247.207 84887.882812 251.1653 694421.5 255.1967 312053.5 263.2016 261218.796875 265.181 3320280.0 269.1761 76210.679688 273.186 650735.0 283.1914 4501786.5 289.1474 36542.976562 291.1965 925623.875 309.2071 779808.9375 327.2177 21056666.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UP PEPMASS=343.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-16-HDoHE (LMFA04000031) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ INCHIAUX=CSXQXWHAGLIFIH-VUARBJEWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UP SCANS=675 55.2244 4878.95166 55.8468 4497.999023 57.0345 50678.25 57.8843 4341.980469 59.0137 468767.375 63.9196 4277.456055 67.0189 5895.28418 67.0553 19380.078125 69.0345 19318.041016 71.0137 33564.5 76.1557 4896.675781 81.0345 9080.457031 81.0709 16166.052734 83.0501 31876.212891 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LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UR SCANS=677 53.9535 46873.503906 55.0188 81305.71875 57.0345 2251067.25 58.006 297670.71875 59.0138 1777633.75 59.0502 131297.828125 61.4379 49972.074219 61.9126 47733.070312 67.0553 100569.210938 69.0346 52297.886719 71.0138 185679.078125 71.0502 488396.84375 73.0295 71998.5625 73.3327 46178.84375 82.429 46298.496094 83.0503 106232.546875 83.6382 44445.691406 85.0268 60251.40625 85.0295 734560.25 87.0451 5475014.0 93.0709 73712.84375 94.0285 50847.8125 97.0659 225586.65625 101.0608 368473.34375 105.071 74442.53125 107.0866 270586.28125 117.0708 55703.03125 119.0865 55076.769531 121.1021 238033.265625 123.0814 104616.625 123.118 52543.492188 133.1022 295166.65625 135.1178 176124.46875 141.0312 54719.945312 143.0865 55725.652344 147.1179 203850.109375 149.0966 61321.179688 149.1334 154535.9375 153.092 73242.070312 153.8452 50095.605469 159.1179 72602.484375 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collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-epi-20-F4t-NeuroP (LMFA04010134) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=CJWASNYUTHNACM-CCDUXTSYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UT SCANS=679 52.5305 22966.888672 57.0345 98851.265625 59.0138 429685.09375 66.5681 23976.861328 67.0553 32936.726562 69.0346 90539.632812 71.0138 345955.875 71.0502 121526.773438 74.0542 22682.441406 81.0346 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27872.607422 305.2122 240199.84375 313.2162 44005.082031 315.1964 646205.125 321.1824 29155.138672 323.2014 495637.0625 333.2069 292734.96875 341.2122 551492.4375 359.2227 435447.6875 377.2332 9560927.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UU PEPMASS=377.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-F4t-NeuroP (LMFA04010138) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-21,23-25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=CJWASNYUTHNACM-RIUMACHSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000UU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000UU SCANS=680 53.4161 7428.683105 55.0188 13009.637695 55.2831 7265.630371 57.0345 46367.820312 58.8422 6474.541504 59.0123 13788.069336 59.0138 210564.28125 59.8576 7134.140625 63.3199 7488.756348 65.0396 15388.891602 65.2951 7611.714355 67.0553 14917.055664 69.0346 49263.90625 71.0138 225123.390625 71.0502 93945.367188 76.6819 8203.605469 80.0267 7200.037598 81.0345 35877.765625 82.5101 7961.431641 83.0502 474166.84375 85.0659 21665.890625 91.0552 45807.144531 91.058 8531.888672 93.0345 19643.349609 93.0709 31493.550781 95.0502 50494.324219 97.0659 60459.855469 105.071 41408.199219 106.0423 14272.106445 107.0502 24159.300781 107.0866 57555.066406 108.0581 13775.811523 109.0659 136384.671875 111.0815 62895.714844 113.0971 18613.789062 119.0501 19013.068359 119.0866 42511.480469 120.0581 10818.5 120.9138 7287.10498 121.0659 30213.259766 121.1023 29498.615234 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25852.404297 183.118 10086.291016 185.1336 35856.039062 186.1048 9854.067383 187.1491 29127.326172 188.121 9662.208984 189.0922 9383.931641 189.1288 19948.041016 191.1079 42489.726562 191.1439 15914.117188 193.1233 56953.640625 195.1398 12894.250977 199.1489 13268.149414 201.1283 20810.638672 203.1443 21643.089844 203.1808 12000.612305 211.1503 13255.913086 213.1647 46991.175781 215.1445 15708.455078 215.1809 20133.113281 217.1598 32494.664062 225.1648 23074.630859 231.1755 131432.9375 233.1543 10322.498047 233.7747 8334.818359 237.1498 14384.865234 239.1805 145879.796875 241.1956 14575.179688 243.1753 31003.582031 243.2119 43368.3125 245.1555 10021.382812 246.9833 7982.168945 247.1703 84902.71875 253.1961 52819.433594 257.1547 43343.8125 257.1914 52735.246094 259.1703 87823.382812 259.2078 8253.461914 269.155 17500.566406 269.1904 9607.735352 271.2067 141755.671875 273.1863 17154.414062 275.1651 128149.796875 277.1809 13792.618164 279.2119 122901.992188 283.1703 154791.375 285.1862 27212.300781 287.1647 28399.314453 287.2016 129134.3125 289.217 53097.773438 297.1859 61360.78125 297.2054 11410.416016 297.2226 89809.632812 301.1809 146444.3125 303.1979 10791.867188 305.2122 110256.015625 313.2171 26041.044922 315.1965 306095.65625 315.231 17077.748047 323.2015 275514.59375 331.8087 8162.275391 333.207 160081.5625 341.212 251285.296875 359.2227 212083.796875 365.2198 7512.61377 377.2332 4398055.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000UV PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-20-HDoHE (LMFA04000033) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O 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55603.464844 291.1966 601966.0 299.2017 291301.21875 309.207 820047.6875 317.2121 652577.5 335.2228 1394372.25 353.2334 9837485.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V0 PEPMASS=353.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F2t-IsoP (LMFA03110039) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-VOMLHDSDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000V0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000V0 SCANS=686 57.0345 107416.65625 59.0138 1161731.875 69.0346 49216.824219 71.0138 490892.4375 71.0503 31234.628906 75.2169 23791.644531 76.0541 25578.759766 81.6694 22853.601562 82.5031 24360.152344 83.0502 92853.054688 85.0659 36200.859375 85.8588 27401.519531 87.0451 35351.449219 87.3399 25436.617188 95.0502 27611.140625 96.96 73618.695312 106.0426 36637.867188 108.058 47335.472656 109.0659 77954.109375 110.6072 30079.533203 111.0816 42850.789062 115.04 2896736.25 116.3003 23484.537109 117.0759 25090.021484 119.0503 68113.945312 121.0658 42029.734375 123.0819 25634.699219 129.0559 60015.496094 134.0742 32821.449219 137.0973 47401.472656 137.1337 24285.101562 141.0556 34613.046875 147.0815 39823.5 151.1131 42201.492188 153.1285 139748.390625 155.1081 35748.609375 155.1442 58972.039062 156.6123 21889.404297 161.0374 23081.207031 161.0973 28862.318359 162.1048 24167.523438 163.1131 24642.125 163.1493 32260.933594 167.1443 54095.074219 173.4755 136914.734375 175.1125 29779.919922 175.1491 194889.75 177.129 34690.445312 177.1642 29922.125 179.1443 85784.484375 187.7596 32215.009766 193.1598 389144.0625 194.1901 25970.841797 201.165 281538.375 205.16 51200.46875 208.1806 24322.8125 217.1962 31569.527344 219.1754 469693.21875 227.1805 44378.03125 229.196 142348.53125 245.191 117534.085938 247.2066 526429.75 255.2118 248848.484375 261.1851 38724.5 263.2016 456195.28125 271.2074 28566.537109 273.186 110646.226562 273.2225 443555.625 289.2169 69510.78125 291.1965 536580.125 299.2017 221637.328125 309.207 691224.125 317.2121 615400.125 335.2043 19018.720703 335.2228 1500206.375 353.2333 8046500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V1 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-F1t-PhytoP (LMFA02030012) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=GKBLNJXQDMHILB-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000V1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000V1 SCANS=687 59.0138 43826.484375 66.3089 26525.09375 69.0345 29108.265625 71.0137 140025.4375 71.0501 230902.78125 87.5569 24264.324219 90.8722 28356.966797 93.0708 110273.625 94.9106 31408.515625 97.0658 113905.8125 111.0814 812648.5625 113.7265 25142.539062 119.0865 616176.4375 121.0655 33283.222656 121.1022 68477.148438 125.0972 65454.875 127.1128 61469.203125 127.7562 27367.033203 135.0812 42216.3125 137.0971 520417.65625 148.8842 26673.847656 153.0917 31249.361328 153.099 25460.820312 157.0872 55520.882812 167.1079 57997.054688 171.1026 3696745.5 173.4659 46714.375 173.4748 151580.984375 181.1234 223960.5625 185.1186 65261.972656 187.8721 25355.390625 193.1232 126918.523438 196.8502 26032.451172 221.1912 69134.210938 229.1596 24889.363281 229.1967 85919.492188 235.1707 131446.21875 237.186 1014929.625 247.1704 394476.65625 247.2064 42090.78125 253.1815 27267.263672 255.1967 70979.257812 263.2017 185345.296875 265.1809 1483458.0 273.1861 1289802.375 276.2876 31300.677734 283.1915 1634288.125 291.1966 692451.0625 301.7811 29361.324219 302.2232 25894.150391 309.1868 39649.75 309.2072 973857.875 327.2178 10024983.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V2 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F3t-IsoP (LMFA03110352) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b4-3-,7-6-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=HWROLEQXRBQBTL-TYTGPVANSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000V2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000V2 SCANS=690 57.0018 8311.541016 57.0345 45550.710938 59.0138 418567.75 59.798 7568.216797 64.0929 7795.049316 69.0345 33495.21875 71.0138 172998.015625 71.0502 11600.108398 76.7752 8163.461426 78.3936 7909.321289 81.0345 10426.59082 82.0012 8184.301758 83.0478 11738.670898 83.0502 65613.304688 84.5998 7217.952637 85.066 23727.208984 91.0554 21026.015625 95.0502 23135.162109 95.0866 9624.511719 97.066 8308.6875 100.2506 8248.645508 106.0424 11369.021484 107.0502 8470.604492 108.1654 7703.78125 109.0659 65801.445312 111.0819 7343.241699 115.04 1003156.625 119.0504 14304.091797 121.0661 19399.236328 123.0818 10768.013672 125.2307 7718.15332 129.0557 62715.011719 133.0662 8870.704102 134.0736 21647.890625 135.0816 20386.324219 137.0972 31774.464844 141.0556 35256.054688 145.1021 24058.779297 147.0817 20765.744141 147.1181 8781.454102 149.0971 29521.517578 150.5245 8232.417969 151.1124 14468.525391 153.1289 12174.27832 153.4809 8329.606445 159.0815 10580.310547 161.0973 15449.630859 161.1337 11474.685547 162.1047 11743.526367 163.1128 23470.544922 163.1489 8940.12207 165.1284 11141.362305 173.1337 58970.105469 173.4685 25677.390625 173.4773 14011.37793 175.113 8634.505859 175.1492 20555.378906 177.1282 20388.21875 181.087 15511.188477 183.708 7580.068359 189.1283 11208.143555 189.1645 11217.775391 191.1442 96295.296875 199.0978 13515.829102 199.1492 89979.242188 201.1652 14320.249023 203.144 11844.942383 215.1798 17653.751953 217.1598 142395.25 217.1962 14699.758789 222.4745 9721.760742 227.1806 49717.121094 243.1754 19128.490234 245.1911 165937.0 248.9717 8002.006836 253.1962 84428.367188 261.186 85628.007812 271.1706 27319.28125 271.2068 161918.734375 287.2011 9081.035156 289.1809 133704.0 297.1859 59932.972656 307.1915 176163.25 315.1966 163057.859375 333.1841 9858.374023 333.207 360880.4375 351.2177 1686919.125 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V3 PEPMASS=361.2385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,8-DiHDPE (LMFA04000039) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=DPZIOENSPXELQY-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000V3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000V3 SCANS=691 57.0345 144996.921875 58.006 1190275.375 59.0123 108335.960938 59.0138 1412958.0 68.5619 74320.703125 71.0138 146729.640625 72.9931 484842.96875 73.0294 3359393.25 81.5326 76364.960938 83.0503 92115.492188 91.0553 149737.171875 95.0501 294626.1875 97.0625 121793.703125 97.0658 1883883.375 99.0452 124121.71875 99.0815 162740.265625 102.5899 58692.472656 107.0503 145406.8125 107.0867 246715.875 108.7289 72405.351562 109.0659 3684999.0 109.1023 141744.1875 111.0452 67523.445312 111.0816 104269.507812 113.0608 6695974.5 121.0657 125744.90625 121.1023 276516.5625 124.1395 81506.914062 125.0608 423700.71875 127.0764 3879269.25 127.6448 64756.25 133.1028 74557.867188 135.1179 902021.25 141.0557 1455958.75 141.0921 106167.71875 143.0715 319378.53125 147.1179 201625.5625 152.5922 71642.054688 153.0558 595924.8125 161.1335 189865.65625 163.1488 130696.429688 171.0663 2970856.0 173.1336 95598.9375 173.4708 384241.5 188.5832 75822.070312 189.1649 2716839.0 201.1649 150231.921875 206.7113 78859.101562 219.1755 284755.28125 227.1798 129785.875 230.1675 197673.453125 241.3531 78649.367188 245.1908 112262.335938 247.1698 126112.6875 281.2275 819178.9375 299.2382 479881.21875 323.2571 69062.914062 325.2166 204447.375 343.2279 1111105.25 361.2383 11541916.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V4 PEPMASS=343.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(8)-EpDPE (LMFA04000034) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=OHYKIJBTVXMLKX-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000V4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000V4 SCANS=692 50.9302 4526.703613 50.9611 4923.809082 55.0189 5662.153809 55.2843 5050.645508 57.0344 23497.726562 59.0137 72090.445312 61.2805 5096.734863 61.9883 4213.564453 62.5655 4529.563965 66.9861 5630.689941 67.0553 8802.573242 69.0346 14899.445312 71.0139 7198.88623 81.071 9257.475586 82.5713 4423.036133 83.0501 10971.613281 84.8435 4750.427246 91.0552 38410.585938 93.0344 14046.901367 93.0709 8388.196289 94.6393 4816.700684 95.0501 29619.476562 95.0865 12167.431641 97.0657 18703.416016 107.05 20186.242188 107.0865 30494.128906 109.0658 611844.3125 109.1022 23217.75 111.0816 12258.568359 113.0607 276503.9375 115.7651 4919.457031 119.0502 8929.337891 119.0865 13503.157227 121.0658 59812.011719 121.0986 4517.1875 121.1022 47627.058594 123.0814 10656.192383 133.1021 23147.810547 135.1179 229874.0 141.0557 76747.875 147.1178 25725.121094 149.1338 12190.765625 151.5891 4732.326172 157.0871 12184.589844 160.3573 5162.375 161.1334 22804.611328 173.1334 18387.123047 173.4745 11884.327148 175.1492 25123.150391 175.6237 4741.699219 183.1022 9555.678711 183.5413 4937.742188 189.1648 195754.484375 201.1649 52848.695312 203.1801 6795.799316 217.1602 8973.644531 220.4478 4934.76709 227.1803 15835.143555 230.1678 18813.630859 243.1758 16110.561523 245.1912 33195.859375 281.2276 91701.90625 297.2234 6209.839355 299.2382 46801.34375 325.218 11172.230469 343.2281 39258.570312 352.4384 5245.515137 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V5 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-F3t-IsoP (LMFA03110355) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=KNYRCWXIALLYKC-FDZRAGPDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000V5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000V5 SCANS=693 51.8263 34258.738281 56.4486 28572.285156 57.0345 57022.636719 59.0138 329950.0 67.0555 35770.894531 69.0345 58364.546875 71.0138 227183.65625 72.872 35123.492188 83.0501 89460.492188 92.5457 31123.992188 93.0346 69695.734375 95.0502 44285.703125 97.9796 32860.234375 103.155 26757.808594 103.3404 28623.306641 107.0502 72454.875 107.0863 37404.191406 109.0659 531869.4375 110.0373 2557070.5 111.0453 54314.199219 111.0815 763661.0 115.0555 45288.988281 119.0501 66114.257812 119.0865 61885.800781 121.0658 50526.335938 121.1022 63604.777344 123.0815 302863.90625 125.0972 89931.976562 127.0764 4840398.5 133.1023 376498.15625 135.118 48509.894531 136.0529 239609.84375 137.0606 103512.796875 137.0971 105831.195312 140.7694 34044.214844 149.0972 79431.492188 151.1128 290489.0625 155.0714 2308205.0 159.1179 1008329.0625 161.0972 684654.4375 161.1335 59591.203125 163.1128 119754.953125 165.1286 32071.857422 167.8307 31978.015625 171.1029 86732.226562 173.4726 188325.09375 177.1286 438066.71875 179.1078 443706.71875 180.1152 74823.25 187.1125 76097.1875 189.1283 42387.820312 191.1442 127027.921875 193.0871 42010.742188 195.1026 121462.203125 205.1235 92916.226562 206.1304 43801.003906 215.1793 45662.09375 217.1599 68649.328125 217.1954 42369.660156 227.1804 78707.5 238.1212 77835.023438 245.1908 233097.9375 249.0922 33763.945312 253.1961 397945.53125 261.186 325333.25 271.1703 68353.664062 271.2068 236181.703125 279.1974 41030.402344 289.1808 484597.78125 297.1859 530749.0 307.1913 630433.3125 315.1964 657497.5 333.1833 52749.617188 333.2071 1774266.875 351.2177 11194472.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000V6 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HDoHE (LMFA04000026) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCC(=O)O 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MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-8-iso-PGF2alpha (LMFA03110010) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-JSEKUSAISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VD SCANS=703 55.9486 26260.138672 57.0345 71624.125 69.0345 63292.976562 71.0138 78042.171875 78.9441 24641.462891 81.0346 54837.558594 83.0502 642979.5625 85.0295 45125.902344 89.4324 25691.570312 91.0553 59639.550781 95.0502 121179.15625 97.0659 64417.53125 99.0815 551817.25 108.0579 30990.185547 109.0657 47338.75 111.0815 275793.6875 112.0416 23802.171875 112.2154 27064.859375 113.0972 159391.15625 119.0502 24374.019531 119.0866 361716.96875 123.1181 34460.378906 134.0736 35480.566406 135.0816 43629.5625 137.0972 2454643.0 137.1332 33879.007812 139.1129 49659.210938 145.1022 740897.0 152.5456 28123.652344 163.1129 428138.03125 163.1492 60684.125 165.1285 336234.6875 173.4705 139743.625 181.1229 33012.414062 183.1391 664081.5 191.1441 104164.367188 191.1807 79006.789062 195.1392 68520.851562 201.1652 92201.773438 207.1755 41440.59375 208.9791 27532.269531 209.1547 385744.4375 209.1902 28406.091797 216.3414 29050.863281 219.1754 938399.875 227.1806 57935.71875 237.186 5405658.5 245.1912 159027.859375 263.2015 201517.234375 267.8081 24782.181641 325.2021 817209.125 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VE PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 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12391.09668 249.1495 142704.140625 251.1647 10308.038086 253.1962 100174.515625 257.1547 96299.75 259.1704 13835.571289 261.1501 14547.716797 261.1861 86170.226562 263.2014 8930.510742 268.5884 6887.87793 271.1704 60494.5625 271.2066 52784.40625 275.1653 112508.164062 279.1966 52823.183594 283.1996 7673.562988 287.2018 22776.570312 289.1809 276551.40625 293.1753 12842.114258 297.1861 136468.78125 307.1914 197826.25 315.1965 134472.609375 333.2071 170133.65625 351.2177 3896964.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VF PEPMASS=351.2178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-epi-8-F3t-IsoP (LMFA03110359) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=KNYRCWXIALLYKC-VFLINEEXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VF SCANS=705 54.1401 29827.927734 57.0345 47664.195312 59.0137 231357.859375 69.2774 28832.681641 71.0138 158007.3125 76.8524 32913.839844 80.5622 31336.029297 83.0502 56304.003906 91.0553 33193.945312 93.0346 76324.0 107.4929 31261.023438 109.0658 458186.78125 110.0372 2101475.5 111.045 55092.472656 111.0814 695996.9375 113.0973 35245.214844 118.6516 31390.294922 118.9047 29878.248047 119.0503 34707.042969 119.0864 37453.613281 121.0657 31333.167969 121.1021 53957.40625 123.0815 234442.0 125.0971 49193.898438 127.0763 4003654.5 130.4911 34972.296875 133.1022 292129.625 135.1178 32549.175781 136.0528 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221.1184 87264.007812 237.1496 59756.164062 243.2124 19211.787109 244.7932 11289.829102 253.1967 12469.740234 261.1497 43602.542969 271.2067 73654.09375 279.212 62154.792969 287.2018 39241.464844 289.2169 13099.862305 297.1864 36013.109375 297.2225 51058.703125 315.1964 132202.140625 315.2293 12101.782227 323.2016 103750.25 333.2072 147688.234375 341.2122 304335.0625 359.2228 196674.890625 371.3691 12441.514648 377.2332 5681101.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VH PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)4-F4t-NeuroP (LMFA04010524) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](/C=C/C(O)CCC(=O)O)[C@@H](O)C[C@H]1O 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102.8135 13175.061523 105.071 34551.332031 106.0423 16933.90625 107.0504 19493.820312 107.0866 19027.349609 108.0579 23033.425781 109.0658 99875.507812 110.0374 17231.191406 111.0815 28525.611328 113.098 8430.381836 115.0358 13034.567383 115.04 132119.53125 117.0711 17967.560547 119.0501 36169.800781 119.0867 25495.865234 120.058 18310.837891 121.0658 72404.851562 121.1021 60266.644531 123.045 18247.816406 123.0767 16068.792969 123.0815 264071.125 125.0972 17665.994141 127.0402 26255.984375 131.0865 49176.40625 133.0658 28493.488281 133.1022 26906.419922 134.0737 19619.634766 135.0816 56947.886719 135.1179 784934.5 137.0972 38561.144531 139.5718 9248.550781 141.0559 12288.429688 141.0919 13049.436523 143.0868 20613.40625 145.1024 17254.246094 146.0735 11874.795898 147.0816 62753.847656 147.1181 15442.911133 148.0895 29013.423828 149.0608 12523.3125 149.0972 171551.96875 149.1336 77955.179688 151.113 30460.914062 154.2522 9025.917969 159.0817 12321.261719 161.0971 32745.125 163.1128 43763.371094 163.1492 24024.351562 165.0919 13911.836914 167.0717 16558.173828 167.1081 22645.328125 173.0972 14237.923828 173.4715 75598.65625 174.1055 12040.668945 185.0822 15866.501953 187.1494 18580.351562 188.1208 13971.479492 189.1285 24433.552734 189.1649 30378.496094 191.1441 34695.265625 197.0825 10057.387695 199.1497 9884.758789 201.1658 12413.59668 204.6204 9217.087891 205.1598 10604.381836 210.9776 8622.342773 213.1649 55568.667969 215.1805 43300.039062 216.1523 12236.114258 217.1598 270419.5 229.4924 9352.543945 231.1753 105376.875 239.1802 26898.732422 241.1963 50346.765625 243.1755 191875.46875 243.2119 104508.03125 253.1962 81764.539062 257.1911 101446.523438 269.1908 14011.113281 271.2068 586903.9375 279.2118 136694.484375 287.2016 166614.28125 295.2062 12636.535156 297.1855 45933.683594 297.2223 482672.28125 305.2121 60354.472656 308.2255 11856.964844 309.174 15885.671875 313.2161 16207.363281 315.1965 163689.53125 315.2331 15282.161133 323.2014 92741.898438 333.2072 341023.09375 341.2121 173129.921875 359.2227 387996.96875 377.2332 4981872.5 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VI PEPMASS=361.2385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10,11-DiHDPE (LMFA04000040) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=OAZUCYZBXHOCES-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VI SCANS=708 57.0345 48000.0 58.0059 240000.0 59.0138 850000.0 71.0138 100000.0 73.0294 1300000.0 81.0345 22000.0 83.0502 80000.0 83.3139 24000.0 84.0219 25000.0 85.0294 54000.0 87.0452 44000.0 95.0502 140000.0 99.0451 53000.0 107.0504 39000.0 109.1021 42000.0 110.037 22000.0 110.3531 22000.0 111.0452 96000.0 113.0607 57000.0 121.0657 41000.0 121.1022 330000.0 125.0608 94000.0 131.0863 50000.0 133.0659 26000.0 135.0815 180000.0 135.1179 57000.0 137.097 61000.0 138.0499 21000.0 138.0685 41000.0 139.1128 45000.0 147.0815 40000.0 149.0972 400000.0 149.1336 370000.0 153.0921 5800000.0 155.1078 46000.0 161.1335 52000.0 165.0922 130000.0 167.1078 550000.0 171.1176 31000.0 179.144 70000.0 181.0871 79000.0 183.1026 390000.0 187.1491 25000.0 189.1285 160000.0 190.136 35000.0 193.0871 280000.0 194.0947 130000.0 207.1391 240000.0 211.0976 290000.0 281.2276 100000.0 299.2381 86000.0 325.2167 48000.0 343.2278 270000.0 361.2384 2900000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VJ PEPMASS=319.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-EpETrE (LMFA03080004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIAUX=DXOYQVHGIODESM-KROJNAHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VJ SCANS=709 59.0137 25000.0 149.0972 23000.0 167.1077 260000.0 179.1077 68000.0 208.1106 24000.0 257.2275 21000.0 301.2174 21000.0 319.2279 94000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VK PEPMASS=335.2229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11,12-DiHETE (LMFA03060079) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=DNPZYIPMAWRQQE-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VK SCANS=710 57.0345 20000.0 58.0059 290000.0 59.0138 710000.0 71.0138 27000.0 73.0295 460000.0 83.0502 29000.0 85.0295 33000.0 95.0502 51000.0 109.0659 25000.0 125.0608 35000.0 131.0866 46000.0 135.118 21000.0 137.0971 21000.0 139.1129 60000.0 145.1022 28000.0 149.0972 470000.0 151.1129 24000.0 163.1129 250000.0 167.1078 4800000.0 169.1235 25000.0 179.1078 210000.0 181.1234 100000.0 189.0921 26000.0 195.1027 47000.0 197.1183 390000.0 207.1027 210000.0 208.1106 100000.0 225.1132 290000.0 255.2118 100000.0 299.2017 100000.0 317.2122 370000.0 335.2228 2500000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VL PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HEPE (LMFA03070030) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ INCHIAUX=IDEHSDHMEMMYIR-WSAGHCNZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VL SCANS=713 57.0346 21000.0 59.0138 340000.0 69.0345 52000.0 83.0503 21000.0 97.0658 21000.0 107.0866 28000.0 121.0658 32000.0 121.1022 1200000.0 127.0762 29000.0 133.1022 41000.0 135.1182 23000.0 147.1179 46000.0 149.0971 300000.0 149.1335 100000.0 150.105 91000.0 151.1128 120000.0 155.0713 69000.0 161.1335 40000.0 163.1493 51000.0 165.1284 26000.0 167.1077 2900000.0 173.4758 32000.0 175.1492 53000.0 177.0921 140000.0 195.1027 930000.0 201.1649 170000.0 219.1391 99000.0 255.2119 930000.0 273.2225 110000.0 299.2017 520000.0 317.2122 610000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VM PEPMASS=353.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11beta-PGF2 (LMFA03010036) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 INCHIAUX=PXGPLTODNUVGFL-ZWAKLXPCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VM SCANS=714 59.0138 75000.0 71.0138 40000.0 83.0502 53000.0 97.0659 25000.0 109.0658 28000.0 111.0815 26000.0 113.0972 43000.0 119.0866 25000.0 147.1179 28000.0 165.1285 170000.0 171.1028 68000.0 173.1336 98000.0 173.4778 27000.0 181.1235 53000.0 191.1079 23000.0 191.1441 35000.0 193.1234 210000.0 193.1598 71000.0 209.1183 91000.0 217.1235 36000.0 219.175 23000.0 229.1962 25000.0 235.1341 39000.0 247.2069 150000.0 255.2118 76000.0 263.2013 46000.0 273.2223 66000.0 291.1966 170000.0 299.2017 41000.0 309.2071 310000.0 317.2123 73000.0 335.2228 86000.0 353.2333 2500000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VN PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-12-HEPE (LMFA03070031) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ INCHIAUX=MCRJLMXYVFDXLS-QGQBRVLBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VN SCANS=715 59.0138 240000.0 69.0345 23000.0 107.0866 66000.0 109.0658 33000.0 109.1022 52000.0 111.0816 33000.0 119.0866 55000.0 121.0658 43000.0 121.1021 46000.0 127.0764 110000.0 133.1023 28000.0 135.1179 180000.0 137.0972 40000.0 147.118 31000.0 149.1336 41000.0 155.0714 230000.0 161.1336 160000.0 163.1128 96000.0 163.1491 20000.0 167.1077 21000.0 179.1077 680000.0 180.1156 24000.0 201.1649 81000.0 207.1027 87000.0 208.1105 210000.0 255.2118 400000.0 273.2222 44000.0 299.2016 210000.0 317.2122 460000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VO PEPMASS=279.1965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HHTrE (LMFA03050002) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 INCHIAUX=KUKJHGXXZWHSBG-WBGSEQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VO SCANS=716 59.0137 87000.0 113.0971 22000.0 135.1179 64000.0 163.1492 34000.0 179.1077 110000.0 189.1649 38000.0 217.1961 69000.0 261.1859 80000.0 279.1966 76000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VP PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETE (LMFA03060007) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 INCHIAUX=ZNHVWPKMFKADKW-LQWMCKPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VP SCANS=717 59.0137 410000.0 69.0345 31000.0 107.0866 110000.0 135.1179 260000.0 139.1128 110000.0 145.1021 21000.0 153.1284 46000.0 163.1128 230000.0 163.1493 25000.0 179.1077 1500000.0 180.1156 31000.0 203.1805 130000.0 207.1026 32000.0 208.1105 350000.0 229.1961 24000.0 257.2275 600000.0 275.2381 32000.0 301.2173 550000.0 319.2278 1100000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VQ PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 INCHIAUX=VSRXYLYXIXYEST-KZTWKYQFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VQ SCANS=718 57.0345 280000.0 59.0137 79000.0 80.0267 40000.0 81.0345 81000.0 83.0502 26000.0 93.0345 26000.0 95.0501 880000.0 106.0423 48000.0 107.0501 38000.0 109.0658 46000.0 111.0451 22000.0 113.0971 830000.0 119.0502 20000.0 121.0658 230000.0 123.0814 46000.0 133.0659 22000.0 135.0815 47000.0 147.0815 47000.0 160.0894 33000.0 161.0972 24000.0 163.1129 530000.0 173.0973 26000.0 175.1128 2000000.0 189.0921 190000.0 191.1441 28000.0 193.1234 36000.0 207.1027 1300000.0 219.1027 170000.0 235.1339 70000.0 271.207 22000.0 315.1967 400000.0 333.2074 990000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VR PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=[Ambiguous Annotation, See Library] 2,3-dinor-5,6-dihydro-15-F2t-IsoP (LMFA03010154) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=XHHYJZGDOMKLEE-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VR SCANS=722 59.0137 390000.0 69.0345 32000.0 71.0137 45000.0 83.0501 27000.0 85.0658 88000.0 97.0658 31000.0 99.0814 73000.0 109.0657 22000.0 111.0814 110000.0 113.0971 75000.0 137.0971 84000.0 139.1128 110000.0 147.1179 59000.0 155.1077 76000.0 165.0922 28000.0 165.1284 73000.0 167.1441 210000.0 181.1234 21000.0 183.1026 200000.0 185.1545 43000.0 191.1078 100000.0 193.1597 170000.0 203.1805 28000.0 209.1183 210000.0 221.1911 160000.0 229.1962 91000.0 237.186 110000.0 247.1709 20000.0 247.2067 86000.0 255.1963 33000.0 265.1811 270000.0 273.186 66000.0 283.1916 1100000.0 291.1967 160000.0 309.2073 280000.0 327.2179 3700000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VS PEPMASS=319.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE (LMFA03080005) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- INCHIAUX=JBSCUHKPLGKXKH-ILYOTBPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VS SCANS=723 57.0344 39000.0 59.0137 280000.0 99.0814 130000.0 113.0971 310000.0 121.1021 110000.0 139.1127 120000.0 149.1335 22000.0 175.1492 280000.0 203.1804 74000.0 207.1391 34000.0 219.139 310000.0 257.2276 380000.0 275.238 41000.0 301.2175 380000.0 319.2281 530000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VT PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14(15)-EpETE (LMFA03000003) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=RGZIXZYRGZWDMI-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VT SCANS=724 59.0137 51000.0 121.0658 41000.0 175.1492 24000.0 207.139 130000.0 219.139 36000.0 248.1418 28000.0 255.2118 38000.0 299.2018 24000.0 317.2123 55000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VU PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14,15-DiHETE (LMFA03060077) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=BLWCDFIELVFRJY-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VU SCANS=725 57.0345 27000.0 58.0059 500000.0 59.0137 410000.0 60.6815 22000.0 71.0137 63000.0 73.0294 430000.0 83.0501 77000.0 85.0294 34000.0 92.7588 21000.0 95.0502 50000.0 97.0658 68000.0 99.0813 23000.0 106.4879 20000.0 107.0866 23000.0 109.0657 94000.0 110.0372 49000.0 111.0815 69000.0 121.0659 76000.0 125.0607 81000.0 127.0763 480000.0 135.1178 120000.0 139.0765 80000.0 147.1178 31000.0 149.097 29000.0 153.0915 21000.0 155.4608 23000.0 163.1493 200000.0 167.1085 25000.0 173.478 45000.0 175.1492 54000.0 177.0923 24000.0 179.1075 45000.0 181.1235 27000.0 185.1338 26000.0 187.1123 28000.0 189.1285 150000.0 191.1075 40000.0 193.1599 37000.0 201.1649 27000.0 203.1441 170000.0 205.1239 34000.0 207.139 4800000.0 209.1548 35000.0 219.139 230000.0 221.1546 86000.0 237.1497 300000.0 247.1342 80000.0 248.1419 250000.0 248.7681 20000.0 255.2121 120000.0 265.1447 170000.0 273.223 56000.0 286.207 21000.0 299.2018 160000.0 317.2124 460000.0 335.2231 4000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VV PEPMASS=315.1965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 INCHIAUX=VHRUMKCAEVRUBK-GODQJPCRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VV SCANS=726 59.0138 54000.0 83.0502 24000.0 95.0502 52000.0 106.0424 28000.0 109.0658 39000.0 119.0502 27000.0 121.0658 35000.0 145.0658 65000.0 147.0816 22000.0 158.0738 100000.0 160.0895 93000.0 161.0971 26000.0 171.0816 45000.0 173.0974 56000.0 187.1127 21000.0 189.1287 42000.0 203.1442 420000.0 215.1438 24000.0 217.1598 99000.0 229.16 29000.0 241.1597 21000.0 243.1754 51000.0 255.1758 21000.0 271.2068 2700000.0 297.1859 51000.0 315.1965 530000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VW PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-15-HEPE (LMFA03070032) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ INCHIAUX=WLKCSMCLEKGITB-XWJJKCKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VW SCANS=727 59.0138 370000.0 69.0344 25000.0 83.0502 21000.0 93.071 36000.0 95.0501 33000.0 97.0658 48000.0 107.0866 80000.0 111.0815 110000.0 119.0503 45000.0 121.0659 180000.0 121.1023 210000.0 133.1022 44000.0 135.1179 35000.0 137.0971 29000.0 147.1179 160000.0 149.0973 21000.0 149.1335 77000.0 161.1336 22000.0 163.0764 24000.0 163.1491 59000.0 167.1079 34000.0 173.1335 40000.0 173.4662 21000.0 175.1492 400000.0 193.1236 29000.0 201.165 150000.0 203.1442 110000.0 205.1236 28000.0 219.139 1000000.0 220.1467 25000.0 221.1547 78000.0 247.134 140000.0 248.1418 220000.0 255.2118 780000.0 273.2224 64000.0 299.2017 450000.0 317.2122 770000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VX PEPMASS=349.2021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGE2 (LMFA03010030) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 INCHIAUX=YRTJDWROBKPZNV-KMXMBPPJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VX SCANS=728 57.0345 660000.0 57.3854 41000.0 59.0138 420000.0 61.0028 38000.0 61.8887 35000.0 63.6784 38000.0 69.0345 49000.0 73.2987 34000.0 81.0346 110000.0 83.0503 110000.0 85.0302 41000.0 85.0658 56000.0 90.4126 48000.0 93.0345 94000.0 93.3287 39000.0 95.0502 260000.0 96.0216 36000.0 97.0294 100000.0 97.0659 110000.0 106.0424 91000.0 107.0503 300000.0 108.0217 480000.0 109.0295 350000.0 109.0658 360000.0 111.0451 24000.0 113.0971 4200000.0 114.4522 34000.0 115.0766 35000.0 119.0501 150000.0 119.0864 77000.0 121.0296 76000.0 121.0658 240000.0 122.0372 200000.0 123.0452 130000.0 127.1129 76000.0 131.0505 50000.0 131.0864 110000.0 131.1558 43000.0 133.0658 120000.0 134.0375 49000.0 135.0454 60000.0 135.0815 280000.0 137.0609 100000.0 137.0972 37000.0 139.1128 25000.0 141.092 170000.0 143.0499 50000.0 145.0659 250000.0 147.0453 91000.0 147.1179 82000.0 148.0528 47000.0 149.0967 41000.0 159.0451 230000.0 159.0816 210000.0 161.061 120000.0 161.0972 2500000.0 163.0765 45000.0 163.1128 310000.0 173.0972 1800000.0 173.467 110000.0 179.1077 280000.0 179.1442 380000.0 187.1128 210000.0 189.1284 1100000.0 189.138 51000.0 191.1078 550000.0 193.7756 49000.0 202.0999 640000.0 204.1155 530000.0 205.087 250000.0 205.124 66000.0 206.1312 410000.0 207.1026 260000.0 207.1395 69000.0 215.1077 110000.0 216.1155 260000.0 217.0871 400000.0 219.139 95000.0 222.1258 55000.0 223.0975 560000.0 223.1339 420000.0 232.1469 140000.0 233.1182 320000.0 233.1547 190000.0 235.0975 2000000.0 235.1349 47000.0 237.0173 42000.0 242.1503 39000.0 251.1287 340000.0 258.1624 39000.0 269.1911 390000.0 271.1704 38000.0 287.2016 2600000.0 289.1816 45000.0 305.1739 41000.0 313.1804 310000.0 329.0745 36000.0 331.1915 2800000.0 349.2019 1600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VY PEPMASS=335.2229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17,18-DiHETE (LMFA03060078) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=XYDVGNAQQFWZEF-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VY SCANS=729 57.0344 290000.0 58.0059 35000.0 59.0137 190000.0 59.05 24000.0 71.0138 30000.0 71.0501 52000.0 83.0501 28000.0 85.0294 93000.0 87.045 680000.0 101.0606 44000.0 121.1023 24000.0 135.1178 20000.0 149.1335 89000.0 161.1337 25000.0 175.149 24000.0 177.0918 22000.0 203.1805 260000.0 215.1805 61000.0 229.1598 29000.0 247.1705 1500000.0 255.2121 100000.0 259.1704 150000.0 273.2226 27000.0 277.1813 93000.0 299.202 120000.0 317.2124 300000.0 335.2231 1600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000VZ PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(18)-EpETE (LMFA03000004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=GPQVVJQEBXAKBJ-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000VZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000VZ SCANS=730 59.0136 42000.0 71.05 44000.0 215.1805 39000.0 255.212 46000.0 259.1705 25000.0 273.2226 23000.0 299.202 26000.0 317.2126 42000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W0 PEPMASS=381.2647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=1a,1b-dihomo-PGF2alpha (LMFA03010157) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-GWSKAPOCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W0 SCANS=731 59.0138 81000.0 71.0138 48000.0 83.0502 110000.0 85.0658 100000.0 97.0659 28000.0 99.0814 31000.0 111.0815 100000.0 113.0971 72000.0 141.0923 43000.0 147.1178 25000.0 153.092 83000.0 165.1285 91000.0 167.144 97000.0 185.1547 63000.0 193.1597 180000.0 197.1182 40000.0 199.1339 90000.0 209.1546 270000.0 211.1344 21000.0 219.1391 160000.0 221.1546 250000.0 221.191 100000.0 235.17 25000.0 237.1496 440000.0 245.1548 73000.0 247.1705 26000.0 247.207 25000.0 257.2276 32000.0 263.1651 88000.0 275.2381 130000.0 283.2432 32000.0 289.2176 23000.0 291.233 280000.0 301.2173 190000.0 309.2433 54000.0 317.2488 22000.0 319.2278 580000.0 327.2331 120000.0 337.2384 1300000.0 345.2435 150000.0 363.2539 210000.0 381.2646 5600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W1 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-18-HEPE (LMFA03070033) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIAUX=LRWYBGFSVUBWMO-UXNZXXPISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W1 SCANS=732 57.0345 37000.0 59.0137 310000.0 67.0552 30000.0 71.0501 200000.0 93.071 38000.0 97.0658 70000.0 107.0865 110000.0 117.0709 45000.0 119.0867 38000.0 121.1022 68000.0 123.0816 28000.0 133.1022 200000.0 135.1178 66000.0 147.1178 65000.0 149.1335 89000.0 159.1177 21000.0 161.1335 250000.0 163.1494 47000.0 173.1333 54000.0 181.1233 46000.0 187.1496 26000.0 201.1649 150000.0 207.1394 34000.0 215.1805 730000.0 221.1547 28000.0 233.1544 28000.0 255.2118 740000.0 259.1704 560000.0 261.1858 39000.0 273.2225 220000.0 299.2019 530000.0 317.2124 670000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W2 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE (LMFA03060009) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- INCHIAUX=NNDIXBJHNLFJJP-DTLRTWKJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W2 SCANS=733 59.0137 260000.0 71.0137 40000.0 107.0865 25000.0 121.1021 44000.0 135.118 66000.0 149.1335 44000.0 151.1491 21000.0 177.0919 23000.0 191.1806 31000.0 203.1805 20000.0 245.1907 21000.0 245.2275 220000.0 257.2276 110000.0 273.2226 160000.0 275.2381 320000.0 283.2071 21000.0 289.2175 260000.0 301.2174 790000.0 317.2122 27000.0 319.2281 4600000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W3 PEPMASS=379.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-F3t-NeuroP (LMFA04010523) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h6-7,9-10,12,14,17-21,23-25H,2-5,8,11,13,15-16H2,1H3,(H,26,27)/b7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=PHXISEYOLYYFEN-COTNDKPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W3 SCANS=734 57.0345 81000.0 59.0138 53000.0 69.0345 89000.0 71.0138 130000.0 71.0502 100000.0 73.0294 26000.0 83.0502 88000.0 95.0502 86000.0 101.0244 1100000.0 109.0658 27000.0 115.0401 25000.0 123.0815 140000.0 137.1335 130000.0 149.0972 100000.0 193.1598 21000.0 215.1806 26000.0 219.1755 160000.0 233.1913 31000.0 241.1967 20000.0 245.1911 120000.0 255.212 23000.0 259.207 26000.0 273.2223 320000.0 281.2275 69000.0 289.2173 80000.0 299.238 220000.0 317.2122 84000.0 325.2177 21000.0 335.2228 210000.0 343.2277 110000.0 361.2384 210000.0 379.2489 3300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W4 PEPMASS=335.2229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6S-DiHETE (LMFA03060018) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 INCHIAUX=UVZBUUTTYHTDRR-WAQVJNLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W4 SCANS=737 57.0345 58000.0 58.0059 51000.0 59.0138 530000.0 69.0346 23000.0 71.0138 570000.0 71.0502 260000.0 73.0294 450000.0 81.0345 37000.0 83.0501 81000.0 85.0294 38000.0 87.0451 32000.0 99.0451 290000.0 101.0607 330000.0 115.04 170000.0 115.0764 22000.0 121.1022 55000.0 127.0401 60000.0 129.0557 44000.0 135.118 51000.0 145.0506 1300000.0 173.466 21000.0 189.1648 210000.0 201.1645 31000.0 217.1598 27000.0 255.2117 56000.0 273.2218 25000.0 299.2014 55000.0 317.2122 530000.0 335.2228 1900000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W5 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-5-HEPE (LMFA03070027) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ INCHIAUX=FTAGQROYQYQRHF-FCWZHQICSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W5 SCANS=738 57.0344 250000.0 59.0137 1100000.0 59.0155 31000.0 71.0137 90000.0 85.0656 20000.0 93.0709 77000.0 107.0869 20000.0 115.0399 1900000.0 119.0865 63000.0 121.1021 170000.0 129.0556 84000.0 133.1023 28000.0 135.1178 38000.0 147.1178 34000.0 149.1335 93000.0 163.1492 38000.0 201.1649 380000.0 255.2119 750000.0 299.2018 330000.0 317.2124 270000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W6 PEPMASS=352.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-F2c-IsoP (LMFA03110035) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15-,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-HIGBTYBHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W6 SCANS=739 59.0138 160000.0 71.0138 44000.0 115.04 460000.0 153.1284 24000.0 175.1492 21000.0 193.1598 61000.0 201.1649 41000.0 219.1754 78000.0 247.2066 78000.0 255.2119 31000.0 263.2016 41000.0 273.2223 64000.0 291.1966 77000.0 299.2018 29000.0 309.2071 130000.0 317.2121 80000.0 335.2228 130000.0 353.2333 1200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W7 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-A1-PhytoP (LMFA02030059) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+/t14-,15-,16-/m0/s1 INCHIAUX=OXXJZDJLYSMGIQ-IQDGFBTQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W7 SCANS=740 57.0344 28000.0 59.0137 92000.0 71.0137 190000.0 81.0345 59000.0 83.0501 420000.0 85.0658 130000.0 99.0814 120000.0 111.045 240000.0 111.0814 39000.0 113.0971 430000.0 129.0557 2300000.0 135.1179 91000.0 139.1127 390000.0 143.0713 66000.0 151.1128 100000.0 153.1284 580000.0 161.1335 250000.0 163.1494 22000.0 165.1285 30000.0 179.1441 500000.0 219.1756 52000.0 221.1911 160000.0 229.1963 110000.0 237.186 440000.0 247.1704 190000.0 247.2068 180000.0 263.2016 71000.0 265.1811 680000.0 273.1861 210000.0 283.1917 860000.0 291.1968 560000.0 309.2073 1200000.0 327.2179 5200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W8 PEPMASS=369.2282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-keto-PGF1alpha (LMFA03010001) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1 INCHIAUX=KFGOFTHODYBSGM-ZUNNJUQCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W8 SCANS=741 57.0346 28000.0 59.0137 64000.0 69.0346 26000.0 71.0137 81000.0 80.0267 120000.0 81.0345 210000.0 83.0501 850000.0 93.0345 48000.0 95.0501 120000.0 97.0658 57000.0 99.0814 150000.0 105.0708 390000.0 107.0502 43000.0 109.0657 22000.0 113.0971 270000.0 119.0502 31000.0 120.058 240000.0 121.0658 570000.0 121.1021 110000.0 121.1067 20000.0 122.0735 74000.0 123.0814 170000.0 123.1181 27000.0 125.0608 140000.0 133.0659 100000.0 135.0815 330000.0 137.0971 340000.0 143.0713 410000.0 145.1023 98000.0 147.0814 65000.0 148.0533 20000.0 148.0893 39000.0 149.0973 23000.0 149.1338 24000.0 155.0713 21000.0 159.0813 24000.0 161.0971 74000.0 161.134 29000.0 163.1128 2700000.0 165.1281 23000.0 167.0708 20000.0 173.4666 33000.0 173.4777 33000.0 177.1287 42000.0 184.0741 150000.0 187.1492 390000.0 189.0922 100000.0 189.1284 190000.0 203.1807 33000.0 204.1519 74000.0 205.1232 27000.0 205.1493 21000.0 205.1597 380000.0 207.092 33000.0 207.1026 960000.0 215.1079 57000.0 217.1599 39000.0 223.1703 82000.0 227.1806 110000.0 233.1182 130000.0 243.1755 27000.0 245.1911 1900000.0 251.1282 22000.0 263.2018 260000.0 271.1702 35000.0 271.2068 140000.0 279.1966 67000.0 281.212 41000.0 289.1811 390000.0 289.2189 21000.0 307.1915 280000.0 315.1967 410000.0 325.2021 230000.0 333.2072 410000.0 351.2178 510000.0 369.2283 7300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000W9 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-7-HDoHE (LMFA04000025) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIAUX=OZXAIGIRPOOJTI-XJAVJPOHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000W9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000W9 SCANS=742 57.0345 58000.0 59.0138 600000.0 67.0553 31000.0 69.0345 72000.0 71.0138 24000.0 93.0709 95000.0 95.0502 29000.0 97.0658 120000.0 107.0866 52000.0 109.1023 35000.0 113.0607 770000.0 119.0866 98000.0 121.0659 140000.0 121.1022 310000.0 133.1023 130000.0 135.1179 120000.0 141.0557 1200000.0 145.1023 53000.0 147.1179 160000.0 149.0972 22000.0 149.1334 70000.0 159.1177 29000.0 161.1335 70000.0 163.1491 47000.0 173.1335 89000.0 173.476 42000.0 175.1493 95000.0 183.1029 25000.0 189.165 100000.0 201.1649 760000.0 203.1804 22000.0 227.1805 290000.0 230.1676 27000.0 245.1911 76000.0 253.1967 21000.0 281.2274 1200000.0 299.2382 92000.0 325.2172 230000.0 343.2278 450000.0 343.2519 27000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WA PEPMASS=335.2229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,9-DiHETE (LMFA03060076) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=NXFSSCYFERVGJQ-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WA SCANS=745 57.0345 22000.0 58.0059 130000.0 59.0138 290000.0 69.0345 150000.0 71.0138 45000.0 73.0294 720000.0 81.0345 30000.0 83.0502 51000.0 95.0502 34000.0 99.0452 21000.0 109.0659 150000.0 111.0451 94000.0 111.0815 490000.0 113.0972 70000.0 121.0659 83000.0 121.1022 90000.0 123.0815 420000.0 127.0764 1800000.0 135.1177 38000.0 137.0606 20000.0 139.0764 140000.0 141.0921 410000.0 149.1336 370000.0 155.0714 410000.0 157.087 190000.0 161.1337 66000.0 167.0713 140000.0 177.129 24000.0 179.144 39000.0 185.0819 1100000.0 189.1283 37000.0 190.1364 61000.0 201.1647 21000.0 207.1388 32000.0 255.2118 170000.0 273.2223 56000.0 299.2018 110000.0 317.2122 490000.0 335.2228 2900000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WB PEPMASS=319.2278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE (LMFA03080003) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- INCHIAUX=DBWQSCSXHFNTMO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WB SCANS=746 59.0136 50000.0 69.0344 100000.0 123.0814 26000.0 127.0763 57000.0 155.0713 28000.0 167.0714 30000.0 257.2275 29000.0 301.2173 23000.0 319.2282 76000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WC PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8(9)-EpETE (LMFA03000001) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=YKIOHMXLFWMWKD-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WC SCANS=747 59.0136 89000.0 69.0344 230000.0 121.0657 51000.0 121.1021 22000.0 123.0814 57000.0 127.0763 130000.0 135.1178 23000.0 149.1334 59000.0 155.0712 57000.0 161.1335 39000.0 167.0713 47000.0 255.212 47000.0 317.2126 58000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WD PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HEPE (LMFA03070028) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ INCHIAUX=WLOUCHKFBGGNEB-GXIKJMEPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WD SCANS=748 57.0344 29000.0 59.0137 130000.0 83.0501 26000.0 107.0866 27000.0 109.0658 110000.0 111.0449 21000.0 111.0814 160000.0 119.0501 30000.0 121.0658 200000.0 121.1021 40000.0 125.0971 21000.0 127.0764 500000.0 133.1023 30000.0 135.1178 49000.0 137.0607 47000.0 147.118 31000.0 149.1335 65000.0 155.0713 1300000.0 161.1335 790000.0 163.1491 57000.0 167.1077 27000.0 190.1363 76000.0 201.1649 150000.0 255.2119 710000.0 273.2227 60000.0 299.2019 350000.0 317.2125 390000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WE PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGE1 (LMFA03110002) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-JCPCGATGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WE SCANS=749 53.6513 33000.0 53.8831 25000.0 57.0345 200000.0 59.0138 190000.0 65.1792 29000.0 65.8381 28000.0 67.0554 34000.0 72.6025 27000.0 73.3963 29000.0 79.9722 24000.0 80.0268 33000.0 83.0501 37000.0 84.3968 26000.0 88.0946 28000.0 93.0345 29000.0 95.0502 99000.0 97.0657 47000.0 106.0424 110000.0 107.0499 38000.0 109.0622 42000.0 109.0658 490000.0 111.0815 54000.0 113.0971 830000.0 114.9034 31000.0 121.0658 62000.0 123.0815 220000.0 125.0606 62000.0 134.0736 38000.0 135.0815 78000.0 137.0971 310000.0 145.066 31000.0 147.1184 41000.0 149.0971 52000.0 160.0891 37000.0 161.0973 110000.0 162.1049 61000.0 163.1129 290000.0 173.4651 54000.0 174.1057 39000.0 175.1129 36000.0 177.1284 280000.0 179.1437 52000.0 185.1182 100000.0 188.1204 81000.0 189.1284 87000.0 191.1441 870000.0 193.1228 33000.0 193.16 55000.0 199.1127 44000.0 205.1594 36000.0 207.1023 30000.0 209.1183 560000.0 211.8378 33000.0 215.1438 38000.0 217.1232 78000.0 217.1598 32000.0 219.1754 330000.0 221.1183 610000.0 223.134 510000.0 235.1339 3700000.0 245.1909 84000.0 255.2114 65000.0 257.1913 32000.0 271.2069 64000.0 273.2223 1700000.0 275.2015 120000.0 289.217 36000.0 299.2024 58000.0 317.212 8600000.0 325.3562 30000.0 335.2226 1500000.0 353.2331 94000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WF PEPMASS=351.2176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF3alpha (LMFA03110007) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-PJCXKLBTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WF SCANS=750 59.0137 62000.0 71.0138 32000.0 83.0502 62000.0 110.0373 29000.0 111.0814 50000.0 137.0972 23000.0 163.1128 21000.0 165.1284 53000.0 171.1027 54000.0 173.1335 20000.0 175.1129 40000.0 181.1234 47000.0 191.1078 56000.0 191.1441 58000.0 193.1234 85000.0 209.1183 60000.0 217.1232 30000.0 219.1027 100000.0 227.1803 23000.0 235.134 35000.0 238.1209 30000.0 245.1186 26000.0 245.191 76000.0 253.1962 33000.0 261.1859 21000.0 271.2067 27000.0 289.1809 37000.0 297.1862 22000.0 307.1914 120000.0 315.1965 22000.0 333.2071 49000.0 351.2177 1400000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WG PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-9-HEPE (LMFA03070029) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ INCHIAUX=OXOPDAZWPWFJEW-IMCWFPBLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WG SCANS=751 57.0345 24000.0 59.0137 330000.0 69.0345 730000.0 95.0502 22000.0 95.0865 28000.0 119.0864 64000.0 121.1021 97000.0 123.0815 420000.0 133.1023 20000.0 135.118 75000.0 139.0764 180000.0 149.0607 34000.0 149.1335 510000.0 167.0713 550000.0 168.0791 46000.0 177.1286 120000.0 201.1649 61000.0 219.1756 48000.0 255.212 290000.0 273.2225 56000.0 299.2019 92000.0 317.2124 830000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WH PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2 (LMFA03010004) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WH SCANS=754 57.0344 170000.0 59.0137 260000.0 65.0396 70000.0 67.0552 100000.0 81.0346 26000.0 83.0502 29000.0 85.0293 21000.0 95.0501 140000.0 106.0423 140000.0 107.0501 200000.0 109.0658 370000.0 111.0815 33000.0 113.0971 580000.0 119.0501 72000.0 121.0657 250000.0 123.0814 56000.0 132.0579 37000.0 133.0658 35000.0 135.0815 340000.0 137.0971 70000.0 145.0658 67000.0 147.0814 52000.0 157.0657 40000.0 158.0739 22000.0 159.0815 130000.0 160.0894 49000.0 161.0972 180000.0 163.1129 200000.0 163.1493 30000.0 171.0816 35000.0 171.1179 35000.0 172.0892 42000.0 173.0971 120000.0 174.105 140000.0 175.1128 580000.0 183.1023 23000.0 185.0971 54000.0 187.1128 150000.0 188.1207 52000.0 189.1285 2500000.0 191.1441 170000.0 195.1025 28000.0 199.1131 29000.0 200.1206 20000.0 203.1441 52000.0 204.1155 120000.0 206.1313 120000.0 207.1027 180000.0 209.1186 37000.0 214.1357 24000.0 217.1233 69000.0 217.1599 270000.0 219.1025 47000.0 229.1598 21000.0 233.1184 480000.0 235.134 340000.0 243.1754 76000.0 253.197 30000.0 269.1913 36000.0 271.2069 5100000.0 289.2174 90000.0 297.1856 38000.0 315.1967 2400000.0 333.2074 1800000.0 351.218 32000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WI PEPMASS=353.2334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGH1 (LMFA03010044) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2 INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=NTAYABHEVAQSJS-CDIPTNKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WI SCANS=755 57.0345 130146.960938 59.0138 133212.265625 67.0552 34184.03125 80.0267 19581.111328 81.0345 34444.378906 83.0501 68293.953125 83.6497 12533.632812 93.0347 20251.458984 95.0501 87476.359375 97.066 25644.974609 106.0424 83395.429688 107.05 43883.421875 107.0868 16754.800781 109.0658 345410.03125 111.0814 29815.673828 111.3654 13306.485352 113.0971 520997.0625 119.0501 36602.605469 121.0658 52472.59375 123.0815 153586.265625 125.0607 44272.0625 131.0504 37969.527344 133.0658 17416.943359 135.0814 43419.636719 137.0971 247927.515625 147.0814 15573.56543 147.118 24621.876953 149.0972 30799.080078 159.0816 31369.371094 161.0971 84732.46875 161.1332 16377.663086 162.1051 37083.941406 163.1128 225876.21875 163.1489 13945.772461 165.1285 22729.958984 165.1649 19955.279297 173.1335 19547.738281 173.4793 33123.3125 174.1051 22203.132812 175.1129 30160.474609 176.7566 16701.037109 177.1284 163163.703125 179.144 40052.941406 185.1183 67930.289062 188.1206 52114.703125 189.1284 64321.550781 190.1362 58841.023438 191.1441 680820.75 193.1599 54015.414062 199.1129 32119.685547 202.136 23532.720703 203.1076 20235.732422 205.1599 26427.919922 207.1021 21946.152344 209.1183 267477.875 215.1437 28850.322266 216.1514 16765.199219 217.1234 60343.410156 217.1587 14904.501953 219.1754 250887.0625 221.1183 326296.84375 223.1339 402400.34375 231.1749 18188.496094 235.1339 2677127.0 245.1909 75019.867188 251.5811 17938.798828 255.2119 59835.277344 271.2064 39200.976562 273.2223 1252829.25 275.2015 68974.304688 289.2173 15864.111328 299.2015 54200.835938 317.2121 5775480.5 335.2227 842118.3125 353.234 40580.3125 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WJ PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% 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USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WO SCANS=764 65.0396 98000.0 69.0345 210000.0 71.0501 110000.0 91.0553 20000.0 93.0345 72000.0 95.0502 270000.0 99.0087 62000.0 111.0814 21000.0 115.04 320000.0 121.0659 75000.0 137.0971 170000.0 139.04 80000.0 147.0815 250000.0 147.1179 1600000.0 159.118 21000.0 165.0557 77000.0 181.0869 110000.0 191.0713 110000.0 215.1441 53000.0 357.207 43000.0 375.2177 550000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WP PEPMASS=359.2227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D5 (LMFA04030003) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGA1 (LMFA03110008) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-DRSVPBQLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WS SCANS=768 57.0345 26000.0 109.0658 24000.0 113.0971 78000.0 163.1128 23000.0 177.1284 22000.0 191.1441 42000.0 209.1183 52000.0 219.1752 21000.0 221.1183 56000.0 223.134 25000.0 235.1339 190000.0 273.2224 97000.0 317.2121 360000.0 335.2226 74000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WT PEPMASS=381.2647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-5-epi-7-F2t-dihomo-IsoP (LMFA03110292) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-HZVKQALWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WT SCANS=771 57.0345 24000.0 59.0138 160000.0 69.0346 36000.0 71.0138 170000.0 83.0502 200000.0 85.0659 110000.0 88.167 20000.0 95.0503 53000.0 97.0658 240000.0 99.0815 77000.0 107.0865 36000.0 111.0815 150000.0 113.0972 150000.0 123.0814 21000.0 125.0608 61000.0 125.0971 47000.0 141.0919 62000.0 143.0713 1100000.0 147.1178 24000.0 153.0919 100000.0 153.1284 74000.0 155.1079 20000.0 155.1441 69000.0 157.0869 41000.0 165.1285 88000.0 167.1442 130000.0 169.16 29000.0 175.1491 130000.0 177.1649 79000.0 179.1443 23000.0 181.1591 27000.0 185.1546 88000.0 191.1444 45000.0 193.1597 410000.0 193.1691 30000.0 197.1186 54000.0 199.1341 100000.0 201.1649 300000.0 203.1804 61000.0 207.1387 24000.0 209.1547 330000.0 211.1344 25000.0 219.139 230000.0 219.1754 120000.0 221.1545 320000.0 221.1912 190000.0 229.1961 61000.0 235.1701 54000.0 237.1496 520000.0 245.1547 260000.0 245.2275 21000.0 247.2069 20000.0 257.2275 120000.0 263.1652 220000.0 275.2381 270000.0 281.1761 22000.0 283.2431 200000.0 289.2172 70000.0 291.233 610000.0 301.2171 330000.0 301.2537 76000.0 307.2274 24000.0 309.2241 27000.0 309.2435 140000.0 317.2486 83000.0 319.2278 930000.0 327.2329 540000.0 337.2384 1100000.0 345.2434 380000.0 363.254 790000.0 381.2646 11000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WU PEPMASS=381.2647 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)17-F2t-dihomo-IsoP (LMFA03110360) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/[C@@H]1[C@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WU SCANS=772 59.0138 20000.0 83.0502 25000.0 193.1598 26000.0 209.1548 46000.0 219.139 29000.0 221.1547 44000.0 221.191 24000.0 237.1496 68000.0 245.1547 34000.0 263.1651 37000.0 275.238 22000.0 291.233 51000.0 301.2171 32000.0 319.2278 96000.0 327.2328 46000.0 337.2384 130000.0 345.2433 34000.0 363.254 33000.0 381.2645 1200000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WV PEPMASS=397.2595 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/[C@@H]1O[C@H]([C@H](O)C/C=C\CCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 INCHIAUX=RUBQAJUFMBPPEA-WOSHECNLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WV SCANS=773 57.0345 46000.0 83.0502 52000.0 84.0216 180000.0 85.0294 150000.0 95.0501 24000.0 123.0451 24000.0 139.1128 160000.0 155.1077 610000.0 157.1234 25000.0 165.1285 98000.0 167.1078 24000.0 177.1285 88000.0 193.1234 98000.0 211.1339 48000.0 213.1133 63000.0 221.1183 270000.0 379.2488 22000.0 397.2594 2000000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WW PEPMASS=379.2494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-epi-20-F3t-NeuroP-DPAn-3 (LMFA04010526) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,8,10,14-15,17-21,23-25H,2,5-7,9,11-13,16H2,1H3,(H,26,27)/b4-3-,10-8-,15-14+/t17-,18+,19-,20+,21-/m1/s1 INCHIAUX=OGWNLPPYWRCLEL-UTVGKDMWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WW SCANS=774 52.6308 1300.0 57.033 41000.0 57.9904 1200.0 58.7081 1300.0 59.0124 27000.0 60.4737 1600.0 61.9871 4000.0 62.0876 1400.0 69.0332 5800.0 71.0123 56000.0 71.0488 28000.0 73.0281 5500.0 75.5321 1500.0 76.3209 1600.0 81.033 1500.0 83.0488 50000.0 85.2438 1500.0 87.0073 48000.0 89.6761 1900.0 92.2744 4200.0 93.0695 3700.0 94.8121 9500.0 95.0488 45000.0 96.9585 1600.0 97.0644 66000.0 98.5974 1500.0 99.0438 23000.0 109.0644 12000.0 109.0885 1800.0 111.0801 17000.0 112.9849 2400.0 113.0594 59000.0 113.0959 2700.0 114.9442 1700.0 116.9271 10000.0 118.9648 3400.0 121.1013 2000.0 123.0802 22000.0 125.0957 4600.0 127.038 1500.0 127.1113 21000.0 128.7701 1500.0 129.7079 1700.0 130.8768 1900.0 130.9652 7400.0 133.1011 13000.0 135.1165 5900.0 137.059 2100.0 137.096 3900.0 138.0675 21000.0 139.0754 5700.0 141.0909 40000.0 142.0739 1500.0 143.0695 3400.0 143.106 9300.0 146.9599 170000.0 147.1165 8500.0 149.0958 5000.0 151.1116 11000.0 153.0912 2200.0 153.1271 11000.0 155.1057 3800.0 158.9776 35000.0 160.3421 1700.0 163.1118 7200.0 165.1281 4000.0 167.1067 21000.0 169.1227 7600.0 173.5515 1700.0 174.9237 18000.0 174.955 3600000.0 175.0595 1900.0 175.4387 1800.0 175.8646 2300.0 175.9585 8400.0 176.5073 1900.0 178.478 1800.0 179.1066 17000.0 181.1082 2800.0 181.1224 270000.0 181.1346 2000.0 187.1484 7400.0 189.1633 1800.0 191.1068 39000.0 193.1224 91000.0 195.1381 14000.0 201.1629 2500.0 209.1548 1700.0 215.1793 5300.0 219.1385 2200.0 221.154 4500.0 227.179 13000.0 233.1553 2200.0 233.1906 17000.0 239.1643 100000.0 241.1956 55000.0 242.9433 160000.0 243.0187 2600.0 245.2273 2300.0 247.1706 26000.0 249.1862 51000.0 253.1934 2600.0 255.2112 27000.0 259.1703 110000.0 259.1964 2100.0 259.2059 14000.0 261.1857 130000.0 267.6386 1700.0 271.1703 26000.0 271.2004 2100.0 271.2434 2500.0 273.1909 2700.0 273.2222 66000.0 275.2014 33000.0 277.1521 6900.0 277.1807 300000.0 279.1961 2400.0 281.2273 130000.0 282.8781 47000.0 285.1532 5500.0 285.1859 460000.0 285.2179 2800.0 287.2014 47000.0 289.181 40000.0 289.2172 150000.0 291.2317 2800.0 292.395 1900.0 299.2021 200000.0 299.2371 46000.0 303.1966 450000.0 305.2127 6600.0 307.2285 78000.0 310.8719 84000.0 311.1686 2500.0 315.2326 57000.0 317.2121 880000.0 317.2423 8100.0 321.2076 64000.0 325.2172 720000.0 325.6811 1800.0 331.9673 2000.0 333.1558 13000.0 333.1933 2200.0 333.2406 2500.0 335.1812 4200.0 335.2228 1200000.0 341.2114 2300.0 343.2278 530000.0 343.2609 2000.0 361.1721 2300.0 361.193 6800.0 361.2386 600000.0 361.2726 6800.0 379.1163 2500.0 379.1478 20000.0 379.249 5700000.0 379.3274 6900.0 379.3486 15000.0 379.377 3500.0 527.9358 1800.0 629.2967 2000.0 634.719 1900.0 1007.3129 2000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WX PEPMASS=379.2495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-F3t-NeuroP-DPAn-3 (LMFA04010527) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,8,10,14-15,17-21,23-25H,2,5-7,9,11-13,16H2,1H3,(H,26,27)/b4-3-,10-8-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=OGWNLPPYWRCLEL-YMMHRWFFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WX SCANS=775 79.0441 1400.0 83.0488 7000.0 83.9393 1300.0 85.0645 1400.0 87.0073 51000.0 87.1335 2700.0 89.6192 2800.0 90.6723 1600.0 92.3682 1500.0 94.721 1500.0 95.0488 51000.0 96.9588 1700.0 96.9841 1700.0 97.0644 72000.0 97.84 1700.0 99.0438 29000.0 99.5561 1700.0 100.291 1500.0 101.8507 1600.0 106.1858 1500.0 110.3159 2800.0 111.0435 2600.0 112.9843 6000.0 113.0594 71000.0 116.9274 12000.0 116.972 1500.0 118.9648 14000.0 123.1532 1500.0 124.1476 2900.0 125.2297 3100.0 127.0383 1500.0 130.8768 3600.0 130.9428 1800.0 130.9647 4400.0 137.0595 4200.0 139.075 2100.0 143.0696 4300.0 146.9599 280000.0 150.1355 1400.0 158.9775 46000.0 159.0647 2200.0 164.9257 4200.0 165.4924 1500.0 168.3569 3200.0 168.8619 1600.0 174.8682 2200.0 174.9239 23000.0 174.955 4800000.0 174.9792 12000.0 174.9869 23000.0 175.06 1700.0 175.2007 1500.0 175.9584 23000.0 178.5791 1500.0 181.1224 55000.0 191.1065 2400.0 193.1219 12000.0 196.8682 3900.0 197.9034 2100.0 199.4345 1600.0 201.8799 1700.0 217.901 4400.0 221.009 1600.0 226.362 1800.0 239.1647 16000.0 241.1953 4300.0 242.9431 200000.0 243.0179 6600.0 243.1219 1800.0 249.1859 7900.0 255.2112 1700.0 259.1703 14000.0 260.9332 1700.0 261.1856 17000.0 268.7676 1700.0 273.2238 4900.0 275.2012 1600.0 277.1806 51000.0 281.2272 19000.0 282.5924 1600.0 282.878 73000.0 285.1862 90000.0 287.2019 6300.0 289.1839 1700.0 289.2175 26000.0 299.1497 2700.0 299.2017 37000.0 299.2327 2000.0 303.1964 90000.0 307.2296 4500.0 310.8714 110000.0 311.1684 4400.0 313.0452 1700.0 317.212 200000.0 321.2072 5800.0 325.2174 140000.0 330.7394 1600.0 333.1561 31000.0 333.1918 5200.0 335.2228 250000.0 341.8446 1800.0 343.2275 110000.0 344.1072 3400.0 355.3694 1700.0 361.2386 130000.0 379.249 1300000.0 419.676 1700.0 433.7469 1900.0 455.9977 1900.0 463.2535 1600.0 475.2425 1700.0 510.0068 1700.0 534.261 1800.0 550.8918 1800.0 550.9886 1700.0 599.6609 1900.0 637.8626 2000.0 661.7851 3200.0 851.1287 1600.0 880.5992 1900.0 968.6447 1800.0 1033.2205 3900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WY PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-F1t-PhytoP-GLA (LMFA02030079) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H]1[C@H](/C=C/[C@@H](O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=ZUCQQDWMKLKHRF-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WY SCANS=776 51.4839 1900.0 55.2896 3500.0 57.033 29000.0 58.3514 1400.0 59.0124 150000.0 59.66 2100.0 60.9915 9900.0 62.8186 5500.0 63.5812 1300.0 64.9598 1500.0 68.4773 4900.0 69.0331 39000.0 69.5345 3600.0 70.7979 16000.0 71.0123 350000.0 72.6916 4900.0 75.1324 5200.0 76.0584 4800.0 77.0172 5400.0 77.3017 3000.0 81.0331 38000.0 81.2972 4400.0 81.6019 1700.0 83.0439 12000.0 83.0486 1100000.0 83.0537 5600.0 85.0643 150000.0 86.6395 5000.0 87.0073 17000.0 90.2645 6900.0 91.7765 1500.0 92.2746 23000.0 95.0488 5000.0 97.0645 43000.0 99.0439 3200.0 99.0799 250000.0 100.4131 5800.0 101.0595 4200.0 102.9473 24000.0 107.0487 4200.0 107.085 51000.0 109.0645 5200.0 111.0436 420000.0 111.0802 11000.0 112.2696 2500.0 113.0593 2500.0 113.0957 660000.0 116.8193 5100.0 116.9269 22000.0 123.0805 45000.0 124.6189 5900.0 125.0594 70000.0 127.0387 24000.0 129.0167 3600.0 129.0339 17000.0 129.0542 11000000.0 129.074 39000.0 135.1164 200000.0 137.95 5700.0 139.075 11000.0 139.1114 390000.0 143.07 390000.0 146.9242 4600.0 146.9372 40000.0 146.9599 60000.0 150.103 1900.0 151.0749 26000.0 151.1114 66000.0 153.1155 15000.0 153.1271 1100000.0 155.0702 110000.0 155.3788 5800.0 159.1169 3200.0 161.1217 4300.0 161.1323 990000.0 161.1459 5900.0 163.1114 19000.0 163.148 88000.0 165.0646 2800.0 165.1273 100000.0 167.1426 16000.0 169.086 11000.0 169.1221 40000.0 174.9548 180000.0 175.1481 18000.0 177.1268 3300.0 178.9766 3400.0 179.1269 7700.0 179.143 2500000.0 179.16 5700.0 180.3613 5400.0 181.1227 14000.0 181.1584 95000.0 184.5982 2800.0 189.1267 15000.0 189.777 2700.0 190.8505 6000.0 191.1432 3700.0 191.1796 140000.0 193.1589 170000.0 200.8789 3000.0 201.1645 9000.0 203.1796 56000.0 207.1381 130000.0 209.1904 6700.0 213.0082 9800.0 213.9021 1600.0 213.9236 1500.0 219.1751 50000.0 221.1904 520000.0 225.1485 43000.0 229.1591 76000.0 229.1954 780000.0 234.1301 1700.0 235.1699 79000.0 237.161 14000.0 237.1854 1600000.0 243.1761 5700.0 245.1911 28000.0 247.1433 3200.0 247.1699 890000.0 247.2062 1400000.0 247.2328 9500.0 253.1794 14000.0 255.1736 48000.0 255.1964 120000.0 259.1184 13000.0 263.1682 22000.0 263.1737 2600.0 263.2013 380000.0 265.1219 7400.0 265.1807 5100000.0 265.2102 24000.0 265.2219 18000.0 273.1562 9200.0 273.1859 1700000.0 277.5397 2900.0 283.1256 8000.0 283.1912 7300000.0 283.2557 20000.0 285.6458 6800.0 289.1804 14000.0 291.1623 8800.0 291.1963 3800000.0 309.2069 5000000.0 327.1361 13000.0 327.1562 8300.0 327.2174 8100000.0 327.2972 15000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000WZ PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6(B)-epi-F1t-PhytoP (LMFA02030083) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H]1[C@H](/C=C/[C@H](O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H32O5/c1-2-3-4-8-14-15(17(21)12-16(14)20)11-10-13(19)7-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=ZUCQQDWMKLKHRF-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000WZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000WZ SCANS=777 51.444 4300.0 52.9699 3700.0 53.053 4600.0 54.0347 3300.0 54.4583 6600.0 54.7249 3500.0 56.0295 6800.0 57.0331 59000.0 57.118 4400.0 57.7087 1500.0 59.0123 160000.0 60.9917 14000.0 67.7539 8200.0 67.9582 3100.0 67.9704 3200.0 69.0332 58000.0 70.7977 12000.0 71.0123 520000.0 71.0486 4600.0 72.7992 8500.0 73.9796 1400.0 75.1723 5700.0 77.302 4100.0 78.0896 6000.0 79.3253 5900.0 81.0331 49000.0 81.8043 28000.0 82.0774 5700.0 83.0437 7000.0 83.0443 4300.0 83.0487 1700000.0 83.0538 21000.0 85.0644 190000.0 87.0071 2600.0 92.2737 39000.0 96.9426 8000.0 97.0644 110000.0 98.772 3800.0 99.0435 2000.0 99.0799 420000.0 101.0592 24000.0 101.5895 7800.0 102.4255 7100.0 102.9475 4000.0 103.1665 1900.0 107.0489 3700.0 107.0849 28000.0 107.345 8700.0 109.0643 19000.0 111.0436 580000.0 111.0804 5400.0 113.0595 1800.0 113.0957 940000.0 116.927 16000.0 121.2591 6700.0 123.0799 37000.0 125.0595 94000.0 127.0388 21000.0 129.0341 84000.0 129.0542 16000000.0 129.074 29000.0 134.5374 8800.0 135.1165 260000.0 136.3368 1500.0 137.096 5000.0 137.1317 3700.0 139.1112 490000.0 141.5597 3600.0 143.0699 660000.0 146.9371 31000.0 146.9599 43000.0 151.0748 23000.0 151.1114 70000.0 151.4606 1700.0 153.1271 1500000.0 155.0702 180000.0 159.1169 27000.0 161.122 3400.0 161.1322 1300000.0 163.1113 17000.0 163.1478 130000.0 164.01 4300.0 165.1271 160000.0 166.5232 3800.0 167.1433 33000.0 169.0864 3800.0 169.1223 80000.0 169.7238 1800.0 174.1904 3500.0 174.9548 190000.0 175.1477 25000.0 177.1275 7400.0 178.6368 1600.0 178.9451 1700.0 178.9768 2600.0 179.143 3900000.0 179.1597 13000.0 179.3009 1700.0 181.1237 17000.0 181.1584 160000.0 183.6454 6400.0 189.127 27000.0 190.8508 2100.0 191.1432 14000.0 191.1795 220000.0 193.1587 230000.0 199.3026 1900.0 201.1638 12000.0 203.1797 45000.0 207.1382 190000.0 209.1901 5900.0 212.9478 1700.0 213.0076 3800.0 217.1599 8900.0 219.1745 85000.0 221.1905 720000.0 225.1486 57000.0 225.3454 4200.0 229.1596 63000.0 229.1956 1100000.0 235.1696 110000.0 237.1608 39000.0 237.1855 2200000.0 237.2108 14000.0 239.2013 5500.0 243.1761 9600.0 245.1904 88000.0 247.1436 4600.0 247.1699 1200000.0 247.2063 2000000.0 247.2326 7400.0 253.1804 19000.0 255.1733 35000.0 255.1962 160000.0 259.1195 5700.0 263.1725 19000.0 263.2013 510000.0 265.1223 11000.0 265.1808 7300000.0 265.2022 35000.0 265.2102 19000.0 267.4384 1700.0 268.168 2500.0 273.156 21000.0 273.186 2500000.0 280.9748 11000.0 281.2127 13000.0 283.1262 38000.0 283.1588 17000.0 283.1913 11000000.0 283.2565 11000.0 289.1806 48000.0 291.1618 23000.0 291.1965 6000000.0 305.9888 1800.0 309.207 8900000.0 309.28 7000.0 326.9768 1700.0 327.1367 21000.0 327.1559 14000.0 327.2175 15000000.0 327.2979 27000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X0 PEPMASS=397.2598 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(RS)-ST-delta8-11-dihomo-IsoF (LMFA04020530) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1O[C@H]([C@@H](O)/C=C/C(O)CCCCCC(=O)O)C[C@H]1O INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 INCHIAUX=OXIFGZALHQXSGG-NBABMVQXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X0 SCANS=778 50.738 5300.0 51.3638 3600.0 51.765 3500.0 52.2599 4100.0 52.5213 1600.0 52.5784 5800.0 52.6554 5500.0 55.6092 3200.0 55.6415 5400.0 56.368 5300.0 57.0331 270000.0 58.0038 43000.0 59.0123 270000.0 60.9916 19000.0 61.993 5900.0 63.677 1600.0 64.212 5900.0 65.7686 1500.0 66.0222 1900.0 67.7262 4100.0 69.0332 16000.0 70.8964 7400.0 71.0124 77000.0 71.0491 12000.0 71.1069 5900.0 72.9918 3900.0 73.028 110000.0 74.3139 6300.0 75.0245 4200.0 76.3945 6500.0 77.5176 7100.0 81.0332 1900.0 83.0126 6700.0 83.0486 160000.0 83.1253 1800.0 85.028 470000.0 86.6653 7200.0 87.0071 1800.0 90.7937 4000.0 90.9322 31000.0 92.275 22000.0 93.0332 6200.0 95.0122 7400.0 95.0487 270000.0 97.0278 26000.0 97.0644 480000.0 97.8409 1900.0 99.0436 49000.0 99.0801 49000.0 99.3144 150000.0 99.3204 16000.0 101.4541 7700.0 102.9317 8100.0 106.443 4800.0 107.0487 7600.0 108.1244 4000.0 109.0278 23000.0 109.0644 51000.0 109.6378 7500.0 110.036 27000.0 111.0436 81000.0 111.0803 44000.0 112.9841 6700.0 113.0227 7500.0 113.0592 18000.0 113.0957 50000.0 113.2431 7800.0 119.3637 6900.0 121.0644 89000.0 123.0803 8400.0 125.0591 9200.0 125.9405 7200.0 127.0746 2100.0 127.1114 38000.0 129.0543 32000.0 133.0282 6600.0 133.0648 17000.0 135.0802 140000.0 135.1166 8100.0 137.0596 4600.0 137.0959 100000.0 139.0749 100000.0 139.1114 150000.0 143.0528 7400.0 143.0615 7100.0 143.07 2000000.0 143.0814 17000.0 145.1463 6900.0 146.9219 80000.0 147.0803 8700.0 149.0839 15000.0 149.0959 1600000.0 149.1322 230000.0 149.9357 22000.0 151.0752 22000.0 151.1114 160000.0 153.0897 5400.0 153.1271 47000.0 155.1065 100000.0 157.0858 1100000.0 157.0969 5300.0 157.1218 21000.0 161.1323 5300.0 163.0748 11000.0 163.1114 280000.0 165.0909 210000.0 165.1274 150000.0 167.1064 270000.0 167.143 160000.0 169.0859 220000.0 169.0997 10000.0 169.1221 260000.0 171.1014 19000.0 174.9543 30000.0 175.0751 72000.0 175.1114 230000.0 175.905 4800.0 177.0912 8200.0 177.1272 140000.0 179.143 35000.0 181.086 720000.0 183.0851 9500.0 183.1016 1300000.0 187.1118 57000.0 188.0436 4600.0 191.1066 150000.0 191.1433 11000.0 192.9282 68000.0 193.0693 9800.0 193.086 1400000.0 193.104 14000.0 193.1228 15000.0 193.9255 16000.0 195.1017 850000.0 197.1534 100000.0 199.0968 56000.0 201.1123 2800000.0 201.1275 13000.0 201.5049 7900.0 207.1022 170000.0 209.0979 18000.0 209.1176 2100000.0 209.1334 10000.0 209.1481 2500.0 211.0968 2400000.0 211.1129 11000.0 212.5653 4700.0 213.0915 13000.0 213.1123 20000.0 217.1591 49000.0 219.1023 220000.0 219.1748 41000.0 221.1176 68000.0 223.0954 7000.0 225.0787 2100.0 225.1126 120000.0 227.1282 730000.0 229.1078 300000.0 231.1023 170000.0 231.1223 3100.0 235.1697 89000.0 237.1129 450000.0 239.1272 8600.0 243.1235 34000.0 245.1135 17000.0 245.139 2200000.0 245.1906 32000.0 247.3484 2100.0 248.9021 2300.0 249.1127 87000.0 250.1207 8500.0 255.1238 6200.0 262.1022 5400.0 263.1659 22000.0 263.2012 30000.0 267.1229 25000.0 281.176 52000.0 287.5752 8700.0 299.238 320000.0 308.4055 2100.0 317.2493 18000.0 342.1718 8100.0 343.228 350000.0 351.2136 4100.0 356.7472 5200.0 359.2218 8300.0 361.2383 540000.0 379.2008 3600.0 379.249 1000000.0 385.296 7400.0 397.0331 7200.0 397.0587 16000.0 397.0902 23000.0 397.1207 130000.0 397.1515 390000.0 397.1732 330000.0 397.2593 55000000.0 397.3457 310000.0 397.3674 400000.0 397.3979 110000.0 397.4281 6900.0 397.459 26000.0 397.4966 3300.0 398.0911 8800.0 398.1031 2800.0 398.4393 9700.0 411.2567 5300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X1 PEPMASS=337.2024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30eV SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-4R-4-F4t-NeuroP (LMFA03110358) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-15-16(18(22)13-17(15)21)11-9-14(20)10-12-19(23)24/h3-4,6-7,9,11,14-18,20-22H,2,5,8,10,12-13H2,1H3,(H,23,24)/b4-3-,7-6-,11-9+/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VPOHEDQKGWFUNE-VROLYGNCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X1 SCANS=779 51.8209 2000.0 55.5007 2500.0 56.2307 1300.0 57.033 150000.0 57.0658 1500.0 58.659 1200.0 59.0123 110000.0 61.159 1600.0 62.8997 1500.0 65.0382 10000.0 65.137 1400.0 67.0174 3000.0 67.0538 28000.0 67.2803 1300.0 67.7546 2400.0 67.9534 1400.0 68.5526 2300.0 69.033 250000.0 71.0089 2600.0 71.0123 390000.0 71.0162 4200.0 71.0487 410000.0 71.0526 4500.0 73.028 59000.0 75.5076 1600.0 76.3381 1500.0 77.3415 1400.0 79.243 1300.0 81.0331 27000.0 83.0122 5700.0 83.0487 170000.0 85.0281 45000.0 85.0644 27000.0 87.0075 5200.0 89.3627 1400.0 89.5813 1400.0 91.0539 36000.0 92.2744 8400.0 93.0332 17000.0 93.0695 27000.0 95.0487 160000.0 95.0852 37000.0 96.9586 13000.0 97.028 20000.0 97.0644 77000.0 99.0437 21000.0 101.0093 23000.0 101.0229 4300000.0 101.0335 7700.0 101.0368 12000.0 105.0691 5300.0 106.0411 9200.0 107.0487 14000.0 107.0852 4800.0 108.0564 10000.0 108.3101 1500.0 109.028 1500.0 109.0644 120000.0 110.0358 2300.0 111.0437 9700.0 111.0801 69000.0 111.1506 1500.0 112.9384 1700.0 113.0593 8100.0 115.0386 200000.0 116.927 16000.0 119.0487 12000.0 119.0858 1600.0 120.0562 2100.0 121.0644 64000.0 121.1007 11000.0 123.0439 14000.0 123.0713 6200.0 123.0801 380000.0 125.0593 9300.0 125.0957 19000.0 125.4352 2700.0 127.0387 43000.0 129.0695 2000.0 131.085 54000.0 133.0495 1700.0 133.0644 13000.0 133.1009 5700.0 134.0722 15000.0 135.0803 42000.0 135.1165 20000.0 137.0955 12000.0 139.0386 7500.0 139.0748 3300.0 141.0543 11000.0 141.0906 24000.0 143.0842 1900.0 143.1068 2000.0 145.1008 16000.0 147.08 53000.0 147.1066 2700.0 147.1166 52000.0 148.0879 47000.0 149.0602 5700.0 149.0959 360000.0 149.1322 73000.0 151.1115 120000.0 153.0906 5800.0 154.9577 2300.0 159.0804 5000.0 159.1167 4300.0 160.088 6500.0 161.0955 16000.0 161.1325 32000.0 162.9817 9000.0 163.1115 23000.0 163.1481 1900.0 165.0909 2800.0 165.1271 37000.0 166.0628 5400.0 166.0989 13000.0 166.641 1400.0 167.0702 8500.0 167.1064 21000.0 167.2721 1600.0 167.887 1600.0 170.0958 2000.0 171.9486 2300.0 173.0962 10000.0 173.1323 91000.0 174.1034 4500.0 175.0745 5100.0 175.1113 8400.0 175.1482 99000.0 176.1199 9300.0 177.1273 840000.0 177.1433 6100.0 182.9532 6100.0 185.0809 31000.0 185.1323 20000.0 187.1121 3400.0 187.147 3200.0 188.1202 11000.0 189.1271 13000.0 190.135 4900.0 191.1431 210000.0 192.0775 7600.0 193.1584 2800.0 193.2111 1500.0 197.0789 2100.0 199.1482 94000.0 200.2117 1700.0 200.88 130000.0 200.9704 10000.0 201.1278 20000.0 201.1639 120000.0 202.1358 6700.0 203.1433 620000.0 203.1793 140000.0 205.7639 1600.0 206.972 45000.0 213.1642 170000.0 215.144 9000.0 216.1513 8400.0 217.159 270000.0 219.1741 15000.0 221.1178 1700.0 222.8642 1900.0 224.8894 2600.0 229.1594 51000.0 229.196 11000.0 231.1749 1800000.0 231.1923 10000.0 239.1801 320000.0 239.1985 2500.0 245.1555 1900.0 247.1698 390000.0 249.1856 34000.0 251.6849 3200.0 255.1753 15000.0 257.1552 64000.0 257.1907 910000.0 257.2181 3200.0 263.1646 8600.0 265.1579 3400.0 265.181 80000.0 268.8673 10000.0 273.1497 6900.0 273.1853 24000.0 275.1359 3000.0 275.1651 270000.0 275.1971 16000.0 283.1697 97000.0 293.142 7500.0 293.1757 840000.0 293.2107 2000.0 301.1809 190000.0 319.1628 5600.0 319.1912 460000.0 319.2302 7600.0 334.3695 1800.0 337.202 1800000.0 349.2599 2100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X2 PEPMASS=305.1758 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-keto-16-B1-PhytoP (LMFA02030082) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CCC(=O)/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C18H26O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12H,2-9,11,13H2,1H3,(H,21,22)/b12-10+ INCHIAUX=KPWZUIKRIDBRAR-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X2 SCANS=780 50.6 9206.932617 55.3089 7266.461426 55.6037 7675.430176 55.9292 7670.807129 57.0345 42534.800781 59.0138 338147.96875 62.4464 8624.71582 69.0346 94891.953125 69.8782 8161.306641 70.2967 8638.917969 71.0139 16828.708984 71.0502 1949485.875 73.0294 8154.4375 80.0267 65107.09375 81.0345 162798.625 81.071 14047.889648 83.0502 222816.15625 93.0345 62955.800781 95.0502 213548.921875 97.0658 108056.5 106.0424 265261.6875 107.0502 89903.757812 108.058 18212.03125 109.0658 405295.875 111.0815 139217.21875 119.0502 46901.832031 120.058 68647.15625 121.0659 441880.15625 123.0451 8419.091797 123.0815 109354.382812 125.097 11405.053711 127.0763 27536.392578 131.0505 18427.541016 131.0865 10982.488281 133.0658 34761.570312 133.1019 13107.749023 134.0736 16844.316406 135.0815 187454.28125 137.0606 14068.621094 137.0972 70294.375 139.0764 65682.695312 139.1128 32657.0 141.0925 14840.446289 143.0503 33785.90625 143.0866 16865.197266 144.0581 73754.648438 145.0659 68274.523438 146.0372 40551.527344 146.0737 31348.789062 147.0452 91829.804688 147.0816 82708.148438 148.053 22742.90625 149.0609 18662.929688 149.0971 70042.390625 150.0685 31447.628906 151.1128 29467.357422 153.1283 15732.490234 157.0657 10894.736328 158.0734 11671.222656 159.0815 52794.9375 160.053 42080.589844 160.0891 20914.636719 161.0608 90422.3125 161.0893 12199.666992 161.0972 280260.25 162.0686 1379815.5 163.0766 25305.201172 163.1127 14766.668945 164.0843 393299.40625 165.0917 15738.306641 167.1079 8551.661133 171.082 13076.651367 171.1178 19669.171875 172.0895 20625.679688 173.0971 36064.078125 173.4708 47785.214844 174.1051 23594.576172 175.0764 33791.191406 175.1128 102184.992188 176.0842 12614.408203 176.1205 30532.878906 177.0919 17418.378906 177.1285 252322.03125 183.1019 10562.15625 185.0975 12301.766602 187.1126 37029.371094 187.1492 18130.548828 189.1285 923291.625 191.1442 20414.972656 197.1183 204609.828125 199.1333 21698.978516 203.1078 22575.529297 203.1442 76639.671875 205.1598 435129.0625 206.3551 8657.220703 208.2085 8878.28418 209.1183 195954.84375 211.1338 62916.3125 213.1284 34160.914062 215.1077 18473.957031 215.1445 17071.294922 219.1754 30200.1875 221.1183 1044893.9375 223.1339 154417.796875 225.1646 18619.595703 231.139 231803.796875 232.1459 10356.880859 233.1183 499524.96875 235.1339 105183.882812 243.1754 139314.09375 245.1545 21101.849609 247.1337 30268.605469 249.1496 1542768.375 259.1696 10217.973633 261.1859 51971.964844 263.1651 137893.9375 269.1546 202608.109375 287.1652 1226153.0 305.1758 5323493.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X3 PEPMASS=343.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(9S,12S,15S)-d10-13-PhytoF[13R,16R] (LMFA02040033) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1O[C@@H]([C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16+,17+/m0/s1 INCHIAUX=LWIIWULNZCFOCA-QYLYFVOLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X3 SCANS=781 50.7679 28499.302734 51.8335 28256.457031 55.0189 42733.0 57.0345 623584.5625 58.006 62413.507812 59.0138 80856.28125 64.2804 25807.347656 68.1182 34038.457031 69.0345 82301.585938 71.0138 38793.09375 71.0502 171944.546875 75.5515 30120.666016 81.0345 98787.390625 81.4261 32734.027344 81.7005 32391.064453 83.0502 293524.0625 84.0218 40359.570312 85.0295 268377.15625 87.0451 1491857.25 93.0346 50113.320312 95.0502 132138.734375 97.0659 194122.796875 99.0451 146064.25 109.0658 125875.34375 111.045 92095.859375 112.053 84648.59375 121.0657 65113.324219 123.0814 92203.8125 125.0608 34186.703125 125.0971 322000.0625 127.1129 114354.835938 132.0828 30244.822266 135.0813 70229.9375 137.0972 66944.28125 141.1285 37443.65625 153.0921 69405.34375 163.1129 179735.546875 165.1285 69994.398438 167.1437 41987.140625 171.1027 1178639.75 173.472 70823.570312 177.1286 36474.617188 181.1234 80246.15625 183.1391 34230.5625 185.1183 184802.671875 191.1441 97702.734375 193.1598 356035.9375 197.1183 43782.429688 199.1338 111378.648438 200.1052 45667.46875 205.1601 74516.828125 209.1184 307926.3125 211.134 138848.796875 219.139 69239.65625 221.1183 48473.371094 221.1544 51516.859375 223.134 187119.46875 225.1136 32585.044922 229.1442 85215.71875 235.1339 229858.078125 237.1496 2505808.5 245.1911 53857.164062 247.1337 35586.464844 249.1494 165425.125 253.1449 63107.480469 255.1602 667327.625 256.7567 29550.560547 267.1602 54647.75 289.1814 127070.5 298.8847 32272.09375 307.1912 53668.714844 325.2021 298045.875 343.2126 17863914.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X4 PEPMASS=337.2021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-4R-4-F4t-NeuroP (LMFA03110358) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-15-16(18(22)13-17(15)21)11-9-14(20)10-12-19(23)24/h3-4,6-7,9,11,14-18,20-22H,2,5,8,10,12-13H2,1H3,(H,23,24)/b4-3-,7-6-,11-9+/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VPOHEDQKGWFUNE-VROLYGNCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X4 SCANS=782 53.3035 8804.639648 57.0345 91271.226562 59.0138 67629.351562 66.8615 8663.5625 67.0553 11641.841797 69.0346 101599.515625 71.0138 132920.90625 71.0502 114214.710938 73.0295 38028.5625 75.7859 9000.624023 79.9573 18147.949219 81.0346 24056.59375 83.0502 108525.101562 85.0296 8267.678711 85.0659 11910.517578 91.0554 20196.285156 93.0346 19882.839844 95.0502 83276.492188 95.0866 37416.691406 96.9601 103166.875 97.0658 20098.169922 101.0244 1158337.375 105.0711 9221.304688 106.0422 11360.041992 109.0658 54700.398438 111.0814 19674.412109 115.04 45631.03125 119.0502 20359.714844 121.066 31862.396484 123.0451 9361.552734 123.0815 107497.773438 127.0401 9961.550781 131.0863 23006.320312 134.0738 13529.962891 135.0813 14515.798828 135.6904 10246.986328 137.0973 11292.24707 145.0661 8636.229492 147.0814 29031.671875 147.1181 18153.371094 148.0893 21713.035156 149.0972 107871.679688 149.1334 28967.244141 151.1129 38016.792969 160.09 11867.746094 161.1337 11990.484375 173.1335 34136.335938 173.4672 20334.162109 173.4762 37711.007812 174.0684 8828.850586 175.1492 26516.230469 177.1285 194276.109375 189.128 12517.333984 191.1442 47922.957031 199.1491 17850.955078 201.1648 39954.605469 203.1441 165412.546875 203.1806 35036.820312 203.2613 9827.575195 213.165 41089.78125 217.1597 53418.625 219.1757 8784.425781 229.1597 17527.121094 229.1959 9675.381836 231.1754 450740.75 239.1807 104576.3125 247.1705 83368.546875 255.1762 8688.491211 257.1549 15900.883789 257.1911 346523.40625 265.1807 19347.113281 275.1654 110778.796875 275.2018 9647.87793 283.1701 32355.412109 293.1759 289468.53125 301.1808 95636.007812 319.1915 257984.1875 337.2022 2809583.75 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X5 PEPMASS=379.2489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14-F3t-NeuroP-DPAomega-3 (LMFA04010528) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H36O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6,8,14-15,17-21,23-25H,2,5,7,9-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1 INCHIAUX=YJUVORJTJGOGSR-XCEUZBJYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X5 SCANS=783 59.0136 22000.0 71.0136 29000.0 83.05 56000.0 123.0814 25000.0 157.087 24000.0 179.1077 120000.0 181.1233 110000.0 193.1234 21000.0 197.1184 26000.0 205.1234 24000.0 207.1026 120000.0 233.1183 46000.0 259.1703 23000.0 261.186 41000.0 277.1811 25000.0 285.186 29000.0 289.2174 35000.0 303.197 28000.0 317.2125 98000.0 325.2176 47000.0 335.223 110000.0 343.2281 51000.0 351.2182 30000.0 361.239 65000.0 379.249 1500000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X6 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=stepped HCD collision energy 20–40–60% SOURCE_INSTRUMENT=ESI-Hybrid FT FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-F3t-IsoP (LMFA03110362) [M-H]- PI=Jean-Marie Galano.Ángel Sánchez Illana.Thierry Durand DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-15(21)12-13-17-16(18(22)14-19(17)23)10-8-6-4-3-5-7-9-11-20(24)25/h3,5-6,8,12-13,15-19,21-23H,2,4,7,9-11,14H2,1H3,(H,24,25)/b5-3-,8-6-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=UZZVQCBZVYTESV-CWJBBSPPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X6 SCANS=784 59.0138 130000.0 69.0345 59000.0 71.0139 33000.0 83.0502 140000.0 97.0658 31000.0 110.0373 76000.0 111.0451 35000.0 111.0815 140000.0 119.0502 40000.0 119.0866 29000.0 121.0658 23000.0 125.097 24000.0 137.0973 62000.0 139.0764 21000.0 147.118 34000.0 163.1128 75000.0 165.0921 23000.0 165.1285 170000.0 169.0871 40000.0 171.1026 210000.0 173.0967 24000.0 173.1337 57000.0 175.1129 96000.0 181.1234 98000.0 191.1077 130000.0 191.1441 170000.0 193.0867 21000.0 193.1234 350000.0 199.1493 24000.0 209.1183 190000.0 217.1234 67000.0 217.1598 29000.0 219.1026 130000.0 221.1185 39000.0 227.1808 29000.0 235.134 110000.0 238.121 120000.0 245.1183 21000.0 245.1911 170000.0 253.1959 60000.0 261.1861 43000.0 271.1707 27000.0 271.2069 48000.0 279.1966 29000.0 289.1809 130000.0 297.1859 60000.0 307.1915 770000.0 315.1964 68000.0 333.2071 200000.0 351.2176 2800000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X7 PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Maresin 2 (LMFA04050004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 INCHIAUX=ALWYOLKNLLFCAY-GYROAIJESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X7 SCANS=787 68.8 4000.0 70.8 2666.6667 71.2 2000.0 72.8333 8000.0 73.3 2000.0 93.0 4000.0 120.9167 6000.0 132.775 8000.0 133.3 2666.6667 133.8 2666.6667 134.2 2666.6667 143.2 2000.0 146.9615 133330.0 148.7 4666.6667 149.0444 12000.0 151.05 8000.0 151.4 2000.0 159.0917 62667.0 167.0319 107330.0 172.7 3333.3333 173.0 2000.0 173.3 2000.0 175.2 2000.0 176.6 8666.6667 177.1148 62667.0 180.8 2000.0 183.8 2000.0 187.0962 47333.0 187.8 3333.3333 188.1 6000.0 188.4 2666.6667 188.8 2000.0 191.1208 76667.0 192.7 9333.3333 193.16 18667.0 194.6 2666.6667 194.8 6666.6667 195.2 4000.0 200.6 2666.6667 200.8 2000.0 201.02 12667.0 202.7 34000.0 203.1143 16667.0 204.6 2000.0 205.0 8666.6667 205.2 2666.6667 213.2 2666.6667 215.1 2666.6667 216.9386 100000.0 218.7 2000.0 219.4 2666.6667 221.069 269330.0 223.2 2666.6667 230.8 8000.0 232.0707 242000.0 233.0 2000.0 246.9 2666.6667 248.7375 14000.0 249.0 12667.0 249.2 4000.0 250.2 2666.6667 254.7 2000.0 255.0 2000.0 255.3 2666.6667 258.825 3333.3333 263.0 2666.6667 264.7 2666.6667 268.8 2666.6667 270.7 4666.6667 271.2167 3333.3333 272.6 2000.0 272.8 2666.6667 273.2 8666.6667 274.9 3333.3333 275.2 2000.0 276.7 8000.0 277.0571 7333.3333 277.3 2000.0 278.6 4666.6667 279.2 68000.0 279.5 4666.6667 288.5 2000.0 290.875 48000.0 292.6 2000.0 292.8 3333.3333 293.125 5333.3333 294.7 9333.3333 295.075 2000.0 296.8 6666.6667 297.0857 10000.0 297.3 7333.3333 298.8855 73333.0 302.825 4000.0 303.3 2000.0 308.6375 6000.0 310.675 5333.3333 310.9 4000.0 311.2 2000.0 315.2375 5333.3333 315.5 4000.0 316.7 2000.0 319.0299 178670.0 323.1 2666.6667 327.2 3333.3333 330.675 10000.0 331.0071 19333.0 331.2625 3333.3333 338.9768 253330.0 340.9125 22667.0 341.24 7333.3333 343.8 4000.0 358.977 982670.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X8 PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Neuroprotectin D1 (LMFA04040001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-SFVBTVKNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X8 SCANS=788 58.6 1428.5714 59.15 2142.8571 62.8 2857.1429 92.6 4285.7143 92.9 12143.0 93.3 1428.5714 94.8 2142.8571 95.0 2142.8571 97.05 1428.5714 100.5 1428.5714 101.2 4285.7143 106.9 3571.4286 107.5 2857.1429 108.2 1428.5714 109.8 1428.5714 110.075 6428.5714 110.3 8571.4286 110.75 1428.5714 111.0 3571.4286 111.2 4285.7143 112.5 11429.0 112.9184 50714.0 122.9363 264290.0 132.7 2857.1429 135.1 2142.8571 135.9214 135000.0 136.7053 40000.0 137.0905 23571.0 144.7 1428.5714 145.0 2142.8571 147.3 1428.5714 149.2 2142.8571 150.7 10714.0 151.05 5714.2857 151.8 2142.8571 152.9883 697860.0 154.9 1428.5714 160.83 7857.1429 161.1 2857.1429 161.4 2857.1429 163.0 6428.5714 163.175 2142.8571 163.4 1428.5714 164.8 2857.1429 166.7 6428.5714 170.6 2857.1429 171.0 5000.0 172.7 2857.1429 172.925 2142.8571 174.9 2857.1429 176.9 3571.4286 177.325 2142.8571 178.8 7857.1429 179.25 2857.1429 180.9 10714.0 181.225 6428.5714 182.6667 4285.7143 183.9 1428.5714 185.0 1428.5714 186.1 3571.4286 186.8 2142.8571 187.7 2142.8571 187.9 12143.0 188.3714 7142.8571 188.6 2142.8571 189.1 4285.7143 190.5 4285.7143 191.0 9285.7143 192.6 3571.4286 192.925 2142.8571 194.9188 185000.0 197.0 2142.8571 198.6 1428.5714 198.9571 12143.0 200.9558 62143.0 202.5 1428.5714 203.2 2857.1429 203.4 2857.1429 204.0 1428.5714 204.6 8571.4286 205.2833 5714.2857 206.0066 175000.0 212.4 1428.5714 213.2 1428.5714 214.6 5000.0 215.1286 2142.8571 216.9771 195710.0 219.025 15714.0 220.2 2142.8571 220.8 5000.0 221.1 8571.4286 221.4 2857.1429 222.6 1428.5714 222.9923 35000.0 224.9 2142.8571 225.2 2142.8571 226.8 5714.2857 227.0 2142.8571 227.7 2142.8571 228.69 18571.0 228.9 6428.5714 229.7 1428.5714 230.9 6428.5714 232.9 10000.0 234.8 10714.0 235.15 5000.0 236.8 1428.5714 238.7 1428.5714 238.9 1428.5714 239.3 3571.4286 240.8 3571.4286 241.05 2857.1429 243.1385 24286.0 245.0697 47857.0 246.5 1428.5714 246.9 10000.0 247.15 12143.0 247.4 5714.2857 248.9 5000.0 250.81 10000.0 251.2 4285.7143 252.8 2142.8571 253.05 5714.2857 254.9 260000.0 256.8333 4285.7143 257.2 2142.8571 258.5 2142.8571 258.9167 3571.4286 259.1 2857.1429 260.9122 67143.0 262.6 2142.8571 264.8 2857.1429 265.3 2142.8571 266.8 1428.5714 267.0 1428.5714 267.8 2142.8571 270.5 4285.7143 270.8 10000.0 271.1389 24286.0 271.9631 58571.0 273.0 5714.2857 274.9076 97143.0 276.8349 74286.0 278.6714 9285.7143 278.9 30714.0 279.1286 57143.0 280.6 1428.5714 280.9 1428.5714 282.8 2857.1429 283.25 1428.5714 286.9 3571.4286 289.0 10714.0 289.275 2142.8571 289.9 28571.0 290.2 8571.4286 290.38 5714.2857 290.6 2857.1429 290.9375 7857.1429 291.2 3571.4286 292.4 1428.5714 293.05 5714.2857 294.9 14286.0 295.1467 9285.7143 297.2 88571.0 298.9704 155710.0 304.1 2142.8571 310.6 2142.8571 311.0875 5714.2857 314.8687 15714.0 315.2667 5714.2857 315.5 6428.5714 317.1 2857.1429 318.9466 154290.0 323.0 5714.2857 323.6 1428.5714 331.04 5714.2857 331.2 5714.2857 338.9147 156430.0 341.0935 34286.0 341.5 5714.2857 343.0 1428.5714 358.9896 492140.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000X9 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(11)-EpDPE (LMFA04000035) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000X9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000X9 SCANS=789 58.7333 5000.0 59.3 4000.0 66.8 3000.0 67.1 6000.0 68.8 2000.0 71.2 3000.0 80.9 3000.0 92.7 2000.0 95.1158 42000.0 106.5 2000.0 106.9 5000.0 119.1733 17000.0 120.9897 215000.0 129.3 2000.0 135.0703 156000.0 136.9 2000.0 137.1 2000.0 147.1 6000.0 147.3 6000.0 149.035 199000.0 150.8 3000.0 153.0383 872000.0 160.99 49000.0 163.0 3000.0 163.2 3000.0 164.9975 66000.0 170.8 2000.0 173.2 3000.0 176.025 12000.0 177.1 12000.0 177.4 14000.0 178.8 3000.0 180.6333 36000.0 180.9 36000.0 181.1643 69000.0 186.8 2000.0 187.0 2000.0 188.7 3000.0 189.1333 17000.0 189.5 5000.0 190.1036 108000.0 192.7 5000.0 193.03 22000.0 193.2 9000.0 193.97 42000.0 194.375 6000.0 198.8 2000.0 201.3 4000.0 202.7333 7000.0 206.7 2000.0 207.0333 9000.0 209.3 3000.0 211.1 2000.0 216.775 3000.0 218.9 2000.0 227.0 4000.0 227.2 7000.0 235.1 2000.0 236.8 3000.0 243.1 7000.0 244.8625 14000.0 245.1 4000.0 245.4 3000.0 247.2 2000.0 253.0 5000.0 253.9 3000.0 255.1 3000.0 256.6 9000.0 257.0333 4000.0 258.8 2000.0 261.0 3000.0 262.9 5000.0 263.8 3000.0 267.1 3000.0 274.5 7000.0 275.0556 22000.0 276.7 5000.0 277.0833 8000.0 277.3 2000.0 279.0 6000.0 281.1074 108000.0 282.7389 40000.0 282.9 40000.0 283.1 17000.0 292.7 2000.0 292.9 4000.0 293.075 7000.0 293.3 3000.0 294.7143 23000.0 295.1 8000.0 299.1684 82000.0 302.9459 209000.0 303.5 4000.0 312.6 2000.0 315.125 35000.0 322.9744 395000.0 325.0 14000.0 325.2267 9000.0 342.9429 1161000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XA PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10,11-DiHDPE (LMFA04000040) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=OAZUCYZBXHOCES-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XA SCANS=790 72.975 26667.0 120.775 6666.6667 121.1444 3888.8889 149.0639 105000.0 153.0318 618890.0 161.2 3888.8889 165.1 8888.8889 165.3 4444.4444 167.0758 129440.0 179.06 8333.3333 180.9333 11111.0 181.24 3333.3333 181.4 5000.0 183.1111 73333.0 186.7833 3888.8889 187.08 5555.5556 189.0625 28333.0 189.8 5000.0 190.1 11667.0 193.0024 80000.0 193.9 7777.7778 194.3 20556.0 203.125 5000.0 207.0485 63333.0 211.0829 113330.0 217.02 12778.0 242.9 3888.8889 243.4 3333.3333 245.1 2777.7778 272.6 3888.8889 273.0667 17778.0 277.0 3888.8889 281.1737 93333.0 283.2 2777.7778 286.9 3333.3333 290.9 7222.2222 292.3833 3333.3333 292.9643 17778.0 294.7833 8333.3333 296.7 2777.7778 299.184 41667.0 300.9366 70556.0 311.2 3888.8889 312.9733 20556.0 317.1273 20000.0 321.0241 121110.0 325.0429 9444.4444 325.4333 4444.4444 333.04 3333.3333 340.9385 318890.0 343.1771 140560.0 361.0863 1810000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XB PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-epi-10-F4t-NeuroP (LMFA04010050) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=JXCVDPPSQVTMJG-MBNBNMNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XB SCANS=791 109.9 2857.1429 112.8667 20000.0 113.3 3571.4286 118.8 2857.1429 142.9 2857.1429 143.1833 3571.4286 152.9588 182140.0 161.0 2857.1429 177.0 2857.1429 179.01 83571.0 188.95 2857.1429 195.0 5714.2857 200.7353 17143.0 201.15 10000.0 202.8355 50000.0 204.9 7857.1429 205.1 11429.0 208.9 4285.7143 212.65 10000.0 212.9 3571.4286 213.1 19286.0 216.6 5000.0 216.8 4285.7143 217.03 5714.2857 218.9 5714.2857 220.7167 5714.2857 221.1 7142.8571 228.8 6428.5714 231.2 4285.7143 232.6 9285.7143 233.1 16429.0 234.6667 10714.0 235.3 3571.4286 237.2 2857.1429 240.9 5714.2857 241.2 2857.1429 250.9 3571.4286 252.8875 13571.0 261.0 3571.4286 268.6 4285.7143 270.8 7142.8571 272.5625 6428.5714 272.925 14286.0 273.32 2857.1429 277.1 2857.1429 282.6 14286.0 282.9 7142.8571 288.8 6428.5714 289.1 3571.4286 289.4 2857.1429 293.1125 51429.0 293.5 2857.1429 294.9316 185000.0 296.86 4285.7143 297.1 14286.0 297.3833 7857.1429 299.1 4285.7143 312.5 3571.4286 312.8417 16429.0 313.075 4285.7143 314.8 2857.1429 315.1429 25714.0 316.8859 69286.0 322.9133 17857.0 323.4 3571.4286 332.8385 30000.0 333.2517 82143.0 335.0 3571.4286 336.9714 22857.0 341.0452 41429.0 341.4055 13571.0 356.6 6428.5714 357.05 17857.0 359.0182 81429.0 359.5 7857.1429 377.1889 1435000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XC PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-F4t-NeuroP (LMFA04010058) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=JXCVDPPSQVTMJG-CQZHOLLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XC SCANS=792 109.975 4666.6667 112.9 9333.3333 113.275 4666.6667 143.075 6000.0 153.0537 377330.0 155.02 9333.3333 161.0929 12667.0 176.67 7333.3333 178.9247 110670.0 181.0 6000.0 181.22 6000.0 201.0125 36000.0 202.5 9333.3333 202.87 29333.0 205.1706 33333.0 209.3 4000.0 212.66 18667.0 213.0583 10000.0 218.7733 11333.0 221.2 6666.6667 228.7 7333.3333 229.0 4000.0 232.6588 19333.0 233.1 10000.0 235.0 8000.0 240.9 6666.6667 252.7 4666.6667 253.1 10000.0 271.15 10000.0 272.6 6666.6667 273.125 18000.0 279.0 10000.0 279.2 4666.6667 282.8 10000.0 283.06 4000.0 287.4 4000.0 288.8 5333.3333 289.06 22000.0 292.6 10000.0 292.8739 12667.0 294.8617 190000.0 296.8286 9333.3333 297.2389 50667.0 312.5 7333.3333 312.7 5333.3333 313.1 22000.0 315.1755 68667.0 316.9383 76667.0 323.1774 44667.0 333.1933 114000.0 336.6 8666.6667 336.81 6000.0 341.1307 113330.0 356.9222 22667.0 357.2 7333.3333 359.157 187330.0 377.1958 2541300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XD PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-10-HDoHE (LMFA04000027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=DDCYKEYDTGCKAS-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XD SCANS=793 56.8 5555.5556 59.2 2777.7778 92.9 3333.3333 95.2 2222.2222 108.9571 6111.1111 109.2 3333.3333 135.1474 26111.0 135.5 2222.2222 137.0875 16111.0 146.6 3888.8889 149.0333 3888.8889 153.01 649440.0 161.0769 229440.0 162.7357 12222.0 163.0 19444.0 163.4 5000.0 174.9 2777.7778 175.5 2222.2222 181.036 328330.0 187.1 2222.2222 189.1 39444.0 189.3 12222.0 190.2419 86667.0 192.8667 2222.2222 193.1 2222.2222 197.2 2222.2222 201.1 2222.2222 205.1833 3333.3333 207.4 2222.2222 226.8346 50000.0 227.2722 21667.0 231.0 2222.2222 234.8 2777.7778 243.3 3888.8889 245.1 2777.7778 247.1 3333.3333 253.0 2222.2222 254.96 11667.0 256.9333 15000.0 260.78 6111.1111 261.13 3888.8889 262.82 9444.4444 263.175 3888.8889 272.7333 2222.2222 273.1833 11667.0 274.86 8888.8889 275.26 6111.1111 276.8 2222.2222 277.1 2777.7778 281.1843 297220.0 282.9807 53889.0 294.8857 22778.0 295.1 11111.0 298.5 3333.3333 299.1085 108330.0 301.0 2777.7778 302.9239 221110.0 314.9903 54444.0 322.9141 342220.0 325.2676 77222.0 342.9636 1266100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XE PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-HETE (LMFA03060088) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ INCHIAUX=ZNHVWPKMFKADKW-VXBMJZGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XE SCANS=794 59.0 5555.5556 67.2 3333.3333 80.925 5555.5556 107.0435 47778.0 107.3 12222.0 109.3 3333.3333 133.2 4444.4444 134.8905 131110.0 138.9577 91111.0 139.4 8888.8889 144.95 8888.8889 145.4 4444.4444 150.8 4444.4444 153.1 6666.6667 153.3 4444.4444 154.9 3333.3333 160.9286 8888.8889 163.0207 253330.0 164.9 8888.8889 176.6667 6666.6667 177.125 12222.0 179.0531 1375600.0 180.6 3333.3333 181.0 4444.4444 192.9 3333.3333 202.7 7777.7778 202.9 15556.0 203.1536 34444.0 206.9154 44444.0 207.2 30000.0 208.0414 227780.0 217.1 3333.3333 229.2 5555.5556 236.8667 17778.0 237.2 5555.5556 238.0 3333.3333 238.8 11111.0 239.7 4444.4444 240.3 6666.6667 241.1 3333.3333 249.3 3333.3333 250.6364 13333.0 251.0 6666.6667 252.8 11111.0 253.15 6666.6667 257.2723 427780.0 258.6 7777.7778 259.1154 27778.0 268.9187 23333.0 270.6 4444.4444 270.8 7777.7778 271.0417 8888.8889 275.1725 153330.0 276.7 5555.5556 276.9 3333.3333 279.0571 174440.0 283.1667 6666.6667 290.9393 196670.0 298.8729 202220.0 301.1331 465560.0 303.9 6666.6667 319.0327 2234400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XF PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8(E),12(Z)-10-HODE (LMFA02000436) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/CCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ INCHIAUX=XUDNDTZOWNNWHA-UEAALKJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XF SCANS=795 138.93 28000.0 139.2 6000.0 155.0098 223330.0 183.0673 3410700.0 195.2 7333.3333 208.9687 21333.0 212.9667 12667.0 217.2 7333.3333 227.1625 28000.0 228.9548 108000.0 233.25 12000.0 234.9788 58000.0 244.875 30667.0 245.2 10667.0 246.7917 58000.0 247.1542 12667.0 250.85 10667.0 251.1545 30000.0 254.9333 98000.0 266.9686 208670.0 274.9356 140670.0 277.1401 540000.0 295.0967 1669300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XG PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11(12)-EpETE (LMFA03000002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=QHOKDYBJJBDJGY-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XG SCANS=796 69.15 3636.3636 94.7333 4545.4545 107.05 12727.0 107.3 7272.7273 109.119 28182.0 120.7 10000.0 121.0 23636.0 121.3 9090.9091 133.3 3636.3636 134.745 51818.0 135.1 51818.0 135.2722 63636.0 136.7 3636.3636 141.1 13636.0 143.3 4545.4545 149.02 62727.0 149.8 3636.3636 151.2 10000.0 153.0 4545.4545 153.3 9090.9091 158.9 4545.4545 162.9952 59091.0 164.7 3636.3636 164.9667 3636.3636 165.2 4545.4545 167.0542 474550.0 176.7 5454.5455 177.0 3636.3636 177.35 7272.7273 179.0298 370910.0 190.8 5454.5455 191.1 3636.3636 194.9 31818.0 195.215 62727.0 200.7 3636.3636 201.0824 30000.0 201.4 4545.4545 206.9875 17273.0 207.2 21818.0 207.47 6363.6364 208.0867 55455.0 219.0 3636.3636 223.1 3636.3636 228.9 10909.0 233.1 3636.3636 234.9191 76364.0 240.2 3636.3636 240.7 10000.0 241.2 5454.5455 247.12 9090.9091 248.6154 13636.0 249.0 17273.0 255.164 145450.0 256.6786 20000.0 257.0 13636.0 257.2 21818.0 266.5 11818.0 266.886 86364.0 268.6 12727.0 269.025 24545.0 272.7 11818.0 273.1633 80000.0 276.5 12727.0 276.7136 67273.0 277.0 67273.0 277.2324 88182.0 288.884 43636.0 289.2778 4545.4545 296.9798 347270.0 299.0125 75455.0 301.8 7272.7273 302.1 3636.3636 316.9418 2061800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XH PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-EpETrE (LMFA03080004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIAUX=DXOYQVHGIODESM-KROJNAHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XH SCANS=797 58.7 2307.6923 59.0333 5384.6154 59.3 4615.3846 68.9 2307.6923 71.1 2307.6923 95.4 2307.6923 106.7 4615.3846 106.9 7692.3077 107.3143 8461.5385 109.2 2307.6923 123.1 9230.7692 132.6 3846.1538 133.1 3846.1538 134.6 3846.1538 134.95 40000.0 138.7 14615.0 139.2 13077.0 144.975 3076.9231 148.7 11538.0 148.9591 16154.0 149.3682 17692.0 150.7 4615.3846 151.0 3846.1538 151.3 3076.9231 152.825 2307.6923 153.2 9230.7692 161.0 2307.6923 162.8931 113080.0 165.2 2307.6923 167.0484 790770.0 169.0806 16923.0 170.7 2307.6923 177.0 3846.1538 179.0499 451540.0 179.9 10000.0 181.1667 6153.8462 188.8 4615.3846 189.2 3076.9231 194.9786 31538.0 203.0 30000.0 203.4167 7692.3077 207.0364 60769.0 208.0483 123850.0 219.175 3076.9231 221.2 4615.3846 229.0167 3846.1538 231.0 6153.8462 232.7 3846.1538 233.0667 3076.9231 233.3 4615.3846 236.5 5384.6154 236.8 2307.6923 237.1 22308.0 241.2 2307.6923 248.975 11538.0 250.96 20000.0 252.4 4615.3846 252.825 24615.0 253.3 6923.0769 255.2 7692.3077 257.14 162310.0 258.8571 53846.0 263.7 2307.6923 269.0643 8461.5385 270.905 28462.0 275.1441 90000.0 278.9478 187690.0 290.9845 201540.0 298.8411 226150.0 301.1432 182310.0 303.7667 7692.3077 304.3 2307.6923 318.9925 1580000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XI PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11,12-DiHETE (LMFA03060079) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=DNPZYIPMAWRQQE-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XI SCANS=798 148.9533 19545.0 162.7 37727.0 163.0722 13182.0 163.3 4090.9091 167.042 917270.0 176.94 17727.0 178.9213 46818.0 180.9722 35455.0 195.0529 22727.0 197.1464 138180.0 207.0789 110910.0 207.735 25000.0 208.0 10455.0 208.2 4545.4545 216.7 4545.4545 217.1 4090.9091 225.0609 190000.0 246.9091 34091.0 253.025 24091.0 255.1557 96818.0 264.976 17727.0 266.6179 65000.0 266.919 38182.0 267.2054 11818.0 268.9345 68182.0 271.05 9090.9091 273.1429 42273.0 274.9495 118180.0 279.0 10000.0 286.6886 39091.0 287.1 10000.0 291.1561 49091.0 292.9704 27727.0 294.9394 230000.0 299.0464 74091.0 306.8474 108180.0 314.9563 513640.0 317.1281 240000.0 335.0234 2842300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XJ PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-DiHETrE (LMFA03050008) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- INCHIAUX=LRPPQRCHCPFBPE-KROJNAHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XJ SCANS=799 112.8969 72857.0 163.0579 105000.0 167.0571 2428600.0 169.0858 482860.0 179.058 145710.0 181.1 87143.0 197.1013 330710.0 207.0741 92857.0 208.0326 164290.0 225.0494 94286.0 233.0327 112860.0 253.068 69286.0 255.1382 270710.0 256.9862 190710.0 275.1612 127140.0 277.0045 133570.0 296.8025 142140.0 301.1811 300710.0 316.9776 252860.0 319.1886 992860.0 337.1798 5800700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XK PEPMASS=339.1813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 INCHIAUX=PJAAKFHMQLYVGV-YCEKRRLLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XK SCANS=800 58.9872 529000.0 61.2 1000.0 82.7 1333.3333 83.1 2000.0 84.6 1666.6667 84.9 3333.3333 85.4 1000.0 86.825 1666.6667 87.1 1333.3333 94.6 2666.6667 94.8 1000.0 95.0 1333.3333 95.2 1000.0 96.6 3000.0 96.8 2333.3333 97.2563 18333.0 99.1 2333.3333 106.4 1000.0 106.9 1333.3333 108.7 5666.6667 108.875 2000.0 109.125 4333.3333 112.9316 127670.0 114.6 1000.0 115.0154 4000.0 117.0 4666.6667 118.9 2666.6667 120.84 3666.6667 121.2 1000.0 122.8 1333.3333 123.3 1000.0 131.0875 3333.3333 133.0659 130330.0 135.0 1000.0 135.3444 7000.0 136.74 14000.0 137.0 17000.0 137.2882 4666.6667 138.625 1000.0 138.9875 3333.3333 141.0 1333.3333 141.2333 1333.3333 146.6 1000.0 147.3 1333.3333 150.8833 11000.0 151.1643 10333.0 152.7417 10333.0 153.0125 3666.6667 153.33 2333.3333 155.0646 90333.0 156.8 2000.0 157.3 1666.6667 160.775 1333.3333 162.9 1333.3333 164.0 1000.0 164.8 4666.6667 165.2 1333.3333 165.4 1000.0 168.775 1000.0 169.1 1666.6667 171.3 2000.0 172.975 1000.0 174.8182 6666.6667 175.15 1333.3333 177.0108 40333.0 179.0443 95667.0 180.1841 129330.0 180.975 110000.0 181.4667 1333.3333 182.8 1000.0 184.7 1000.0 186.6 1666.6667 186.875 3333.3333 187.3 1333.3333 188.86 4666.6667 189.1 1666.6667 190.8333 7000.0 192.9 3333.3333 193.3 1333.3333 193.8 1000.0 194.1 1333.3333 194.3 1000.0 194.7 4000.0 194.9 1666.6667 197.0394 292330.0 203.0 2000.0 204.8 2000.0 205.1 1333.3333 205.8 1333.3333 206.9 2000.0 207.2 4666.6667 207.5 1333.3333 208.7 1666.6667 209.0 1333.3333 210.8 2333.3333 211.2 2000.0 212.7 2666.6667 212.9 1333.3333 213.2 1333.3333 213.4 1333.3333 215.0736 148670.0 217.075 35000.0 218.5 1666.6667 218.8 2000.0 219.3 1333.3333 220.775 1666.6667 221.0 1000.0 221.2 1333.3333 222.8857 11333.0 223.3583 3666.6667 224.6 1000.0 224.9 1333.3333 225.2 1333.3333 226.8 1000.0 228.9 1000.0 229.5 1000.0 230.6 1333.3333 230.925 6666.6667 233.1221 242000.0 235.1217 425000.0 236.75 2000.0 237.2 2000.0 238.6333 17000.0 238.9 9333.3333 239.0647 9333.3333 240.825 2000.0 242.6 2000.0 244.0 1333.3333 245.1 16667.0 246.6 1666.6667 247.0 2333.3333 249.1 2333.3333 250.8286 5666.6667 251.12 5333.3333 251.3 2333.3333 252.5 2333.3333 252.825 4666.6667 253.1 4000.0 253.3 4333.3333 254.9714 22333.0 256.9321 71667.0 258.8 8333.3333 259.0 19333.0 259.2769 33000.0 260.5 3333.3333 260.9 6333.3333 261.35 1000.0 264.5286 3666.6667 264.9167 3333.3333 270.7 2666.6667 270.9333 1333.3333 273.0 1666.6667 274.6 8333.3333 275.0563 5333.3333 275.3 3000.0 277.0975 200670.0 278.9816 61000.0 279.5 1666.6667 279.9 1666.6667 280.625 7333.3333 281.0 3000.0 289.0 2000.0 290.6333 2333.3333 290.9 1666.6667 294.9233 31333.0 296.6875 4000.0 296.9667 1333.3333 297.8 1333.3333 298.97 28000.0 300.75 7333.3333 301.1 1000.0 303.1 1666.6667 306.9286 2666.6667 310.9 1000.0 318.8702 34333.0 320.9815 33333.0 322.1 1000.0 338.9767 159330.0 339.9 1000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XL PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB2 (LMFA03030004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=KJYIVXDPWBUJBQ-UHHGALCXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XL SCANS=801 112.7 60000.0 113.4 40000.0 122.9 20000.0 135.1 30000.0 160.6 360000.0 161.1 360000.0 161.5 50000.0 163.05 50000.0 169.2 20000.0 171.1 20000.0 191.2 50000.0 192.975 40000.0 193.3 40000.0 203.025 50000.0 204.6 80000.0 205.0 40000.0 205.2909 220000.0 207.1 40000.0 208.8 20000.0 209.4 20000.0 215.1 20000.0 230.8 20000.0 235.0 20000.0 235.2 20000.0 242.6 30000.0 243.1 880000.0 243.3872 1270000.0 244.85 20000.0 261.0357 450000.0 261.43 100000.0 263.08 90000.0 278.8 140000.0 279.13 80000.0 279.5 60000.0 282.8 30000.0 284.9 90000.0 285.1 30000.0 286.96 520000.0 287.3864 900000.0 289.1683 1370000.0 305.1254 8750000.0 306.8 60000.0 307.05 180000.0 307.4 70000.0 327.0 30000.0 331.1283 1290000.0 347.1 30000.0 349.1517 5190000.0 367.1075 5700000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XM PEPMASS=365.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB3 (LMFA03030009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=OAHMLWQISGEXBB-XMEKLSCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XM SCANS=802 112.99 21481.0 120.7 1851.8519 133.1 2222.2222 134.8455 11111.0 135.1714 3703.7037 140.5333 6666.6667 140.8 7037.037 141.0 2962.963 141.2333 2962.963 146.6 2222.2222 146.82 2962.963 150.6 1851.8519 158.8471 19259.0 161.1032 92593.0 162.6 2222.2222 162.775 4444.4444 163.2 3703.7037 169.0404 75926.0 170.9 2592.5926 171.3 1851.8519 177.3 1851.8519 185.1 1851.8519 186.8 2222.2222 189.0579 88889.0 189.7 2962.963 189.95 1851.8519 190.9577 150370.0 193.1857 6666.6667 196.7 2592.5926 196.9 2222.2222 199.1 1851.8519 200.9829 218890.0 202.6 8888.8889 203.4 2222.2222 205.0681 121480.0 206.7 24815.0 207.0118 3333.3333 207.3643 14815.0 208.82 8148.1481 210.8 1851.8519 211.2 2962.963 212.9875 4444.4444 214.7167 2222.2222 215.0625 2222.2222 216.93 12593.0 220.675 3703.7037 221.1867 7407.4074 222.9278 24074.0 228.8 5185.1852 231.0833 8148.1481 232.9207 203700.0 234.083 81852.0 234.9 3703.7037 235.2 1851.8519 236.05 28519.0 236.7 4814.8148 241.05 137410.0 242.7 2592.5926 243.0182 14815.0 244.5667 8518.5185 244.9667 19259.0 248.9842 19630.0 250.6833 2962.963 253.0 1851.8519 257.1 2962.963 259.114 109260.0 260.9351 100000.0 261.8 1851.8519 262.9156 53333.0 264.6833 5925.9259 265.15 5185.1852 266.7125 5185.1852 267.175 2962.963 271.3 1851.8519 277.1773 51481.0 278.1 11852.0 278.7333 4444.4444 281.0647 27037.0 282.9532 180740.0 284.4 1851.8519 285.1259 145190.0 287.1101 107040.0 291.2 1851.8519 295.0 2962.963 298.9 1851.8519 300.6 2592.5926 301.0538 11481.0 303.1518 1345900.0 304.9324 452220.0 305.9 6296.2963 306.0929 7777.7778 311.0 3703.7037 317.2 1851.8519 321.0324 25556.0 321.4 2222.2222 321.9 2962.963 323.0423 127410.0 324.7 9259.2593 324.925 8888.8889 329.154 191480.0 344.9582 26667.0 347.1177 749630.0 365.106 986670.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XN PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HDoHE (LMFA04000028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=LTERDCBCHFKFRI-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XN SCANS=803 56.8167 3750.0 66.8 2500.0 67.1 1875.0 85.2 2500.0 92.8333 3750.0 94.6 7500.0 94.8625 3125.0 95.1 3750.0 95.2625 6875.0 109.1 1875.0 118.7 3750.0 118.99 6250.0 119.3154 3125.0 121.079 297500.0 125.3 1875.0 132.8 3750.0 133.16 6250.0 135.1529 19375.0 146.9 1875.0 147.175 1875.0 148.992 278750.0 164.9755 126880.0 176.625 6875.0 177.1357 28125.0 189.2333 4375.0 191.0 3125.0 192.7 7500.0 193.15 65625.0 194.1548 78125.0 201.0 4375.0 201.3 1875.0 206.8 1875.0 209.2333 2500.0 216.975 1875.0 225.8833 5000.0 227.0105 21250.0 227.4 1875.0 231.3 1875.0 234.6 1875.0 235.3 2500.0 244.9667 15000.0 254.66 6250.0 254.9 1875.0 256.9 10000.0 257.2 3125.0 260.5375 4375.0 261.2 10000.0 262.5 2500.0 262.7 2500.0 263.0167 8125.0 263.3 2500.0 266.6 3125.0 267.175 2500.0 272.7 6875.0 274.6 2500.0 274.94 7500.0 276.6667 2500.0 277.05 8125.0 278.6 3125.0 278.8 1875.0 279.2 6250.0 281.1491 88125.0 283.0367 52500.0 292.825 1875.0 293.2 2500.0 294.8143 26250.0 295.1 3750.0 298.6 5000.0 299.15 41250.0 300.9 5000.0 302.9366 183750.0 315.0024 47500.0 315.6 1875.0 322.9387 386250.0 324.9 8125.0 325.2 10625.0 328.2 1875.0 342.9503 1295000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XO PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HEPE (LMFA03070030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ INCHIAUX=IDEHSDHMEMMYIR-WSAGHCNZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XO SCANS=804 116.9647 19355.0 121.0851 80968.0 140.7923 23871.0 148.8545 20645.0 149.2 5806.4516 149.4 3870.9677 167.0578 375160.0 176.9 13871.0 195.0415 186770.0 201.1696 14194.0 228.9 13548.0 234.8526 54516.0 248.7512 15806.0 255.1015 113230.0 256.8928 76129.0 266.8784 166770.0 268.9176 96129.0 273.0922 66774.0 276.9656 212900.0 288.9519 70000.0 296.9141 521290.0 299.1194 80968.0 316.9264 2800600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XP PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-HETE (LMFA03060085) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ INCHIAUX=GCZRCCHPLVMMJE-RLZWZWKOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XP SCANS=805 148.8 6666.6667 154.9 3333.3333 160.8 4444.4444 165.8 2222.2222 167.0347 886670.0 177.0 2222.2222 177.2 2222.2222 192.6 2222.2222 194.7 5555.5556 195.1143 15556.0 203.125 3333.3333 204.9 2222.2222 205.1 8888.8889 210.6 2222.2222 219.0 3333.3333 221.1 3333.3333 230.8 5555.5556 231.2 7777.7778 232.6 10000.0 236.7 4444.4444 236.925 7777.7778 237.3 10000.0 239.0667 7777.7778 240.8 3333.3333 241.0 2222.2222 241.2 4444.4444 248.65 4444.4444 250.9 21111.0 252.7 7777.7778 252.95 8888.8889 253.3 5555.5556 256.8 7777.7778 257.0167 5555.5556 257.3333 4444.4444 258.6 10000.0 259.0 5555.5556 259.2417 7777.7778 269.0 11111.0 270.7667 25556.0 271.3 4444.4444 273.4 4444.4444 275.1676 121110.0 277.3 2222.2222 278.9857 177780.0 283.5 3333.3333 286.7 3333.3333 290.9596 170000.0 298.9552 207780.0 301.0778 94444.0 319.0324 1387800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XQ PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-12(13)-EpODE (LMFA02000040) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- INCHIAUX=BKKGUKSHPCTUGE-OOHFSOINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XQ SCANS=806 179.1 8965.5172 183.0909 32414.0 195.0539 313100.0 212.6 6551.7241 212.9773 25862.0 215.0875 7586.2069 216.6929 11034.0 227.04 13793.0 228.9503 111030.0 235.0463 42414.0 244.855 40345.0 246.7 28966.0 247.1675 17241.0 251.1556 14138.0 254.95 105860.0 266.994 206210.0 274.9281 192410.0 277.2132 353790.0 279.8222 12414.0 295.0632 2190700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XR PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12(13)-EpOME (LMFA02000038) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- INCHIAUX=CCPPLLJZDQAOHD-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XR SCANS=807 179.0 4782.6087 181.97 16957.0 183.0631 267390.0 193.1 38261.0 195.0943 144350.0 196.13 39130.0 205.075 16957.0 211.091 126960.0 223.0642 129130.0 224.1786 29565.0 232.9393 36087.0 242.8667 18261.0 243.3 3913.0435 244.9622 53913.0 249.082 84783.0 252.9473 172610.0 265.0975 134350.0 272.9347 286960.0 275.157 176520.0 293.0859 2689100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XS PEPMASS=313.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12,13-DiHOME (LMFA02000230) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- INCHIAUX=CQSLTKIXAJTQGA-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XS SCANS=808 59.078 22969.0 129.0045 212660.0 142.8751 99375.0 183.1025 1498000.0 186.8437 64219.0 188.9816 27969.0 195.118 172810.0 208.9631 41719.0 212.9894 42188.0 228.969 55313.0 230.9297 191720.0 232.9639 37813.0 244.9421 45938.0 251.0362 25313.0 252.9517 125940.0 264.9156 42656.0 272.8948 199220.0 277.1684 472500.0 292.927 184530.0 295.1678 1428400.0 311.206 82188.0 313.1691 3352000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XT PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-12-HEPE (LMFA03070031) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ INCHIAUX=MCRJLMXYVFDXLS-QGQBRVLBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XT SCANS=809 109.0509 47813.0 117.0 16250.0 134.9928 74063.0 136.7231 10000.0 137.0172 12500.0 163.0182 51875.0 179.1005 490630.0 201.0083 30625.0 207.0059 45938.0 208.0548 96563.0 234.8478 66563.0 248.9294 22813.0 255.1848 135940.0 256.9492 79375.0 266.9831 167810.0 268.9426 83750.0 273.0878 91875.0 276.9242 221250.0 288.9569 66250.0 296.9141 525310.0 299.1054 91875.0 316.9415 2973400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XU PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETrE (LMFA03050036) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 INCHIAUX=YYIXZLMPKIFFGQ-ONNNWOQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XU SCANS=810 80.9 2500.0 134.8 2500.0 157.0 3125.0 163.2 2500.0 164.9286 11250.0 165.4 2500.0 166.7 6250.0 181.0635 707500.0 181.9227 55625.0 182.3667 7500.0 190.6 3750.0 191.0909 21250.0 191.4 2500.0 204.68 8750.0 205.06 5625.0 209.0898 303750.0 209.9833 91250.0 216.75 4375.0 225.1 2500.0 232.825 5625.0 234.72 6875.0 235.0167 3125.0 236.8667 3125.0 240.6333 5625.0 241.1 24375.0 242.0364 33125.0 245.0 2500.0 252.8926 71250.0 254.6265 79375.0 255.0227 32500.0 257.2375 3125.0 258.7 6875.0 259.1625 36875.0 259.475 9375.0 260.983 56250.0 265.0 5625.0 270.9 8125.0 273.0215 76250.0 277.2138 40625.0 280.9458 191880.0 285.3 2500.0 288.8 2500.0 290.6 2500.0 292.5444 11875.0 293.3113 82500.0 300.8981 333750.0 303.1159 441880.0 321.1446 1608100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XV PEPMASS=279.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HHTrE (LMFA03050002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 INCHIAUX=KUKJHGXXZWHSBG-WBGSEQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XV SCANS=811 59.1 5555.5556 80.7 12222.0 80.9 7222.2222 81.1636 20556.0 96.9 3333.3333 98.5 2777.7778 98.7 9444.4444 99.0952 26667.0 106.8 8333.3333 109.1 3888.8889 112.6143 8888.8889 112.9769 36667.0 113.2 10000.0 113.4 5555.5556 132.6167 3888.8889 133.0067 25000.0 133.4 5555.5556 134.9827 378890.0 153.2 2777.7778 163.1842 92222.0 176.8222 6111.1111 179.085 687780.0 181.1 5555.5556 188.73 9444.4444 189.2273 72778.0 190.8 7222.2222 191.075 3333.3333 192.9 2777.7778 197.15 2777.7778 202.6 2777.7778 202.9 3333.3333 203.3167 2777.7778 210.8375 10556.0 211.24 4444.4444 212.6 2777.7778 217.1757 250560.0 218.8 32222.0 219.0 44444.0 219.2 7222.2222 222.9 4444.4444 223.1125 3888.8889 229.0219 48889.0 230.7714 37778.0 231.19 67778.0 235.22 68889.0 236.6167 3333.3333 236.9 3333.3333 237.1 2777.7778 238.9458 129440.0 250.7797 65556.0 251.2 6666.6667 258.9309 274440.0 261.1425 226110.0 278.9385 2037800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XW PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z),13(E)-12-HODE (LMFA02000446) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCC/C=C/C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ INCHIAUX=VCGWSRUBSQIDEJ-MMFCQQQJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XW SCANS=812 183.1152 1550700.0 211.1286 33793.0 228.8865 104830.0 234.8817 47586.0 244.8489 25172.0 246.9217 56897.0 251.0226 53793.0 254.9579 105860.0 266.9712 184480.0 274.9212 203100.0 277.1644 411720.0 295.1197 4168300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XX PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-oxo-ETE (LMFA03060019) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ INCHIAUX=GURBRQGDZZKITB-VXBMJZGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XX SCANS=813 58.9 4444.4444 59.3 3888.8889 106.7 7222.2222 107.092 55000.0 116.8 5555.5556 134.9 5000.0 135.28 7222.2222 140.5 3888.8889 141.2 5000.0 153.051 603890.0 161.1074 71111.0 163.1459 120560.0 179.0971 152780.0 204.92 5555.5556 205.25 4444.4444 219.2174 62778.0 228.9167 10556.0 230.7833 6111.1111 231.0786 18333.0 231.4 5000.0 234.8125 48333.0 237.2 3333.3333 240.9 11667.0 245.0333 8333.3333 248.8 7222.2222 249.2 4444.4444 254.9909 27778.0 255.46 5000.0 256.8077 36111.0 257.1656 22222.0 266.982 112220.0 268.58 15000.0 268.9 41111.0 269.1 12222.0 273.1516 822220.0 276.887 144440.0 288.9833 51667.0 296.9374 369440.0 299.0 10556.0 299.2611 15556.0 316.9405 2025600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XY PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-oxo-LTB4 (LMFA03020024) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 INCHIAUX=SJVWVCVZWMJXOK-NOJHDUNKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XY SCANS=814 58.975 11538.0 59.2333 3076.9231 64.8 2307.6923 65.0 6153.8462 108.995 58462.0 111.3 3846.1538 112.6 3076.9231 112.9375 6923.0769 129.0066 587690.0 134.8 3846.1538 135.2 4615.3846 140.885 40769.0 141.3 4615.3846 151.1 2307.6923 153.0014 270770.0 154.9983 530000.0 156.9 5384.6154 159.1 4615.3846 160.5 2307.6923 166.8 3076.9231 167.2 2307.6923 177.0136 43846.0 179.008 1117700.0 186.9 3076.9231 190.8 42308.0 191.1111 17692.0 199.0 3846.1538 200.9 10769.0 201.07 16154.0 203.2119 84615.0 203.9 2307.6923 216.9889 9230.7692 219.1633 170000.0 221.7 6153.8462 222.175 14615.0 224.7 2307.6923 226.7 2307.6923 230.8 3076.9231 242.6 2307.6923 242.8 2307.6923 243.125 18462.0 244.6 2307.6923 245.1333 4615.3846 245.4 3076.9231 246.8 2307.6923 248.9 3076.9231 249.1 4615.3846 250.86 13077.0 252.7333 3076.9231 253.125 16154.0 255.325 2307.6923 257.3 2307.6923 262.7 3076.9231 264.7 6923.0769 265.0 9230.7692 265.2 3846.1538 266.8428 75385.0 269.025 7692.3077 269.3 3846.1538 271.109 248460.0 272.8906 98462.0 273.5 2307.6923 276.7 2307.6923 282.75 6153.8462 283.2 3076.9231 284.7 15385.0 284.9154 20769.0 285.1 10000.0 289.0154 30769.0 290.9821 29231.0 291.4333 3076.9231 292.8933 144620.0 304.6 9230.7692 304.9 9230.7692 305.1857 23846.0 312.9235 246150.0 315.0486 128460.0 317.9 2307.6923 332.9256 1201500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000XZ PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13(14)-EpDPE (LMFA04000036) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=DCFKVKFLEPMEGT-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000XZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000XZ SCANS=815 68.8 3684.2105 69.1 3157.8947 94.7 3684.2105 94.95 4210.5263 95.2 2105.2632 107.0378 30000.0 107.4 4210.5263 108.6 5263.1579 109.1857 27895.0 121.0816 55263.0 132.75 10526.0 133.1 14211.0 133.4 2105.2632 135.0 3157.8947 136.6 2105.2632 136.9167 8421.0526 137.34 3157.8947 147.0667 4210.5263 147.4 2105.2632 149.1 21053.0 149.3318 7894.7368 151.2 3157.8947 153.0583 14737.0 159.1 3157.8947 161.0547 146840.0 162.8625 4210.5263 164.9 3157.8947 166.6667 3684.2105 167.1 2631.5789 173.0625 4736.8421 175.0529 23684.0 176.8583 4736.8421 177.2 4736.8421 177.4 8947.3684 178.9 2631.5789 179.1 3157.8947 179.3 2105.2632 186.9 2631.5789 188.9 16842.0 189.1273 24211.0 191.1615 24211.0 193.1638 262630.0 203.2 4210.5263 205.1359 125790.0 206.9 4210.5263 215.0 3684.2105 221.08 33684.0 222.1 2631.5789 226.8235 10526.0 227.2462 40526.0 229.0 3684.2105 232.9304 41053.0 234.0864 91579.0 234.9167 2631.5789 235.2 2105.2632 243.3 3684.2105 245.3 6842.1053 246.9 2631.5789 252.62 5263.1579 254.9 2631.5789 256.6273 14737.0 257.2 2631.5789 258.9 2631.5789 260.7 11579.0 263.0375 2631.5789 266.8 3157.8947 267.05 3684.2105 273.0 3684.2105 273.4 3157.8947 274.7 7894.7368 275.0167 7894.7368 276.9 4210.5263 277.125 6842.1053 278.91 7368.4211 281.1476 171050.0 282.8 40526.0 283.1714 5263.1579 292.9357 11053.0 294.6 5789.4737 295.0625 27895.0 299.1362 87368.0 302.9656 216320.0 307.5 2105.2632 308.1 2105.2632 312.9 2105.2632 314.9 34211.0 315.1657 60000.0 322.9436 400000.0 325.0515 57368.0 325.4162 17895.0 342.9588 1385800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y0 PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-DiHDPE (LMFA04000041) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=LINXWSBRRJSWHL-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y0 SCANS=819 73.1 3684.2105 120.9 2631.5789 125.0643 7894.7368 137.4 2631.5789 138.7 2631.5789 149.1231 37895.0 160.9818 12632.0 161.4 6842.1053 167.008 79474.0 174.9 3157.8947 179.05 7894.7368 188.988 54211.0 193.1006 1072100.0 203.3 2631.5789 205.0119 61579.0 206.9538 31053.0 207.3 4736.8421 216.8588 16316.0 220.9667 10000.0 223.087 157370.0 233.152 36316.0 234.0924 67368.0 245.3 3684.2105 251.0345 89474.0 254.92 7368.4211 257.2 2631.5789 266.675 5789.4737 270.7 2631.5789 272.8 4210.5263 273.2 2631.5789 276.8 2631.5789 278.7 5789.4737 278.975 7894.7368 281.1073 96842.0 290.6 3684.2105 290.92 12105.0 292.825 6315.7895 293.2 4210.5263 294.8619 16842.0 296.9375 2631.5789 299.3061 26316.0 300.9357 82632.0 312.5 3157.8947 312.9 12632.0 313.08 16842.0 316.6 4736.8421 317.2 8421.0526 320.925 110530.0 325.1514 50526.0 325.3 50526.0 325.4594 60526.0 332.9833 10000.0 340.9578 277370.0 343.1912 173160.0 361.083 1868900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y1 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-PGE1 (LMFA03010144) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1 INCHIAUX=DPOINJQWXDTOSF-DODZYUBVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y1 SCANS=820 113.0535 130910.0 127.0603 83455.0 163.0698 189270.0 165.0112 210360.0 190.9363 104550.0 193.1341 417270.0 209.0882 192360.0 211.0149 177640.0 221.0767 282360.0 230.912 99636.0 237.091 1172400.0 275.1152 112550.0 294.9686 70909.0 311.0182 67273.0 317.1452 31455.0 319.1514 718180.0 335.1237 204000.0 337.1773 6284700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y2 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 INCHIAUX=CUJMXIQZWPZMNQ-BQWYWOLISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y2 SCANS=821 56.7 1842.1053 57.0 2368.4211 59.0136 28421.0 59.9 7894.7368 69.0143 12632.0 70.775 1842.1053 80.9 2368.4211 86.8286 5526.3158 92.6 1578.9474 92.8 1842.1053 93.0 3157.8947 94.8 5526.3158 95.0333 2105.2632 96.8333 4210.5263 97.2 2894.7368 101.0 5263.1579 101.2 1842.1053 108.7 3684.2105 109.0 7631.5789 109.2167 11316.0 110.0063 104210.0 110.6 9210.5263 111.1441 85263.0 111.8 1578.9474 113.0275 346840.0 114.0 2631.5789 114.3 1578.9474 115.1 1842.1053 116.9 4736.8421 117.1 1578.9474 118.8833 5789.4737 121.9667 13684.0 123.0723 40000.0 124.0 2631.5789 125.1143 6052.6316 127.13 4210.5263 127.3 1578.9474 128.2 8684.2105 129.1211 18947.0 130.76 4210.5263 131.1375 12632.0 134.6857 6578.9474 135.1 3947.3684 135.3 3157.8947 136.0 2894.7368 136.9316 42632.0 138.0479 21842.0 139.11 14211.0 140.8 3157.8947 140.9833 4736.8421 142.6214 6842.1053 143.0 2894.7368 143.2545 5789.4737 145.2 2631.5789 146.7444 6315.7895 147.1571 3421.0526 149.1 2631.5789 153.0 3947.3684 154.72 6578.9474 155.0 2368.4211 158.6545 6578.9474 159.03 1842.1053 161.0667 11579.0 163.0744 42895.0 164.2 1842.1053 165.1071 11842.0 165.6 1842.1053 166.275 12895.0 167.0203 202890.0 168.8607 23684.0 170.9 2631.5789 172.925 4736.8421 173.26 1578.9474 174.8461 5526.3158 175.1 1578.9474 176.795 9736.8421 177.365 9473.6842 178.0756 21316.0 179.0892 1067600.0 180.9107 42368.0 182.8476 8947.3684 185.3 1578.9474 185.9 2105.2632 186.225 1578.9474 187.0961 91842.0 189.1012 69474.0 190.927 74211.0 191.9556 10000.0 193.0453 42368.0 195.1714 109210.0 197.0 1842.1053 197.225 1578.9474 199.0 45263.0 199.2364 72895.0 201.0531 37632.0 203.1073 21316.0 204.0897 150530.0 204.9574 34474.0 206.0734 247630.0 207.0037 41316.0 208.952 21053.0 209.9769 9210.5263 211.0681 673680.0 213.05 97632.0 215.2 3421.0526 216.85 3421.0526 217.2 2105.2632 218.3 2894.7368 218.5 7894.7368 218.8444 17368.0 219.3091 7894.7368 221.0792 127370.0 222.0111 12105.0 223.1312 117110.0 224.2 1842.1053 225.0199 82368.0 226.8524 16842.0 227.3 4210.5263 228.9185 26579.0 230.9611 189210.0 232.9795 21579.0 235.0065 35263.0 236.2036 20263.0 237.1484 27895.0 239.0931 1017900.0 241.0053 8157.8947 243.0171 38158.0 243.5 4736.8421 244.7357 11579.0 245.2143 4736.8421 247.0457 22632.0 248.9182 14474.0 250.8703 66316.0 252.4 2105.2632 252.9889 30263.0 254.94 50526.0 256.6 1578.9474 257.0676 13947.0 260.8 3421.0526 264.7923 8157.8947 265.1 2368.4211 266.9533 37632.0 267.5 1578.9474 268.1546 3421.0526 268.875 17368.0 270.5444 6578.9474 270.8809 14211.0 271.2 2894.7368 272.8 5263.1579 273.1546 6052.6316 275.0798 169740.0 277.1439 22895.0 278.84 6842.1053 279.4 1578.9474 279.9375 5263.1579 280.29 2894.7368 285.1 1578.9474 286.9222 7631.5789 288.8 2894.7368 291.1273 12368.0 292.5 1578.9474 293.1359 49211.0 294.9719 102370.0 296.8 2105.2632 297.3 1842.1053 301.1264 41579.0 306.9687 8421.0526 307.2 1578.9474 309.1 2105.2632 310.89 14474.0 312.76 4210.5263 315.0277 44474.0 319.1639 528420.0 334.5849 44211.0 335.0114 22105.0 337.1731 775000.0 354.9849 56316.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y3 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 INCHIAUX=VSRXYLYXIXYEST-KZTWKYQFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y3 SCANS=822 112.6 7058.8235 113.0935 31176.0 162.8 19412.0 163.3 37647.0 175.0412 1086500.0 176.7167 14118.0 186.9 11176.0 187.2 7647.0588 188.7312 10588.0 189.2 7058.8235 192.9522 21765.0 203.2 5294.1176 207.0372 2156500.0 208.8767 410000.0 216.9303 56471.0 219.0256 642350.0 225.0403 56471.0 226.8711 175880.0 235.0576 72941.0 236.8 18235.0 246.8782 154120.0 248.9 37059.0 250.9323 42353.0 253.2 7058.8235 266.5 11176.0 266.9737 118240.0 268.9275 240000.0 271.0075 111760.0 282.9697 41765.0 286.6167 28824.0 290.9853 207060.0 297.2087 15882.0 310.8986 116470.0 315.1198 1691800.0 330.8736 128820.0 333.1637 3414700.0 350.9654 344120.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y4 PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD1 (LMFA03010255) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1 INCHIAUX=WTCAXDJXNVRHRC-KURKYZTESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y4 SCANS=823 113.0196 55556.0 177.0813 83889.0 209.0832 1202800.0 210.9527 116670.0 221.0682 1519400.0 228.9882 42778.0 248.9515 176670.0 264.7 12222.0 268.9269 102220.0 270.9422 158330.0 272.9207 83333.0 292.9613 205560.0 308.8956 41111.0 313.0017 136670.0 317.1813 780000.0 332.9378 170560.0 335.1635 6198900.0 352.9575 427780.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y5 PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 INCHIAUX=CDUVSQMTLOYKTR-ZHALLVOQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y5 SCANS=824 57.0818 29474.0 95.155 20526.0 96.8571 12105.0 113.0422 901580.0 123.007 120530.0 124.88 12632.0 136.8 12632.0 137.0917 7368.4211 157.3 4210.5263 161.2 4210.5263 164.7 35263.0 165.0286 20526.0 165.2789 10526.0 166.9065 55263.0 170.88 6842.1053 177.0186 407890.0 178.6 5263.1579 179.2062 24737.0 185.0889 376840.0 188.85 27895.0 190.8917 12632.0 194.95 15263.0 196.9959 120000.0 199.1 20526.0 203.0024 81579.0 204.7 5263.1579 205.0727 12105.0 209.0864 2273700.0 210.8533 102110.0 217.0333 20000.0 218.9943 55789.0 221.0468 2783700.0 226.8639 34737.0 228.9953 111050.0 235.1368 34737.0 239.09 25789.0 244.9227 48947.0 247.1917 7894.7368 248.9022 86316.0 250.8286 8947.3684 253.2 4210.5263 264.8526 28421.0 266.8233 28421.0 269.0 33684.0 270.9318 18947.0 273.1027 153160.0 292.9556 82632.0 299.0 14211.0 308.9351 51579.0 312.9933 34211.0 317.1566 688420.0 332.8048 30526.0 335.1716 1297900.0 353.0568 93684.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y6 PEPMASS=297.1707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 INCHIAUX=CIXGXJHOQWHINC-NFAWXSAZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y6 SCANS=825 58.7 2222.2222 58.9278 6666.6667 59.2286 2222.2222 71.21 3703.7037 109.0633 28519.0 113.0387 97407.0 120.988 79259.0 128.684 11852.0 129.1333 42963.0 138.9786 131850.0 141.0042 15556.0 149.2 2222.2222 153.0082 115190.0 154.7 7777.7778 154.925 3333.3333 159.1 1851.8519 160.9 1851.8519 162.9 1851.8519 163.9167 4074.0741 165.1542 42593.0 168.4 1851.8519 168.85 6296.2963 170.98 4814.8148 173.24 4074.0741 174.9 1851.8519 178.9167 3703.7037 180.7 5555.5556 181.0571 4444.4444 182.8 4444.4444 192.8895 26667.0 194.74 4074.0741 196.8 3703.7037 200.7667 6666.6667 201.2 2222.2222 203.0167 2592.5926 206.2833 4444.4444 207.0829 123330.0 208.8 2222.2222 209.1 2962.963 212.5 4814.8148 212.8 21111.0 213.084 12963.0 213.375 2222.2222 214.9981 31852.0 216.7 7037.037 217.1111 21481.0 218.9811 75926.0 228.8 2222.2222 232.7 9259.2593 233.1818 3333.3333 235.0774 180000.0 236.94 62222.0 252.7 5925.9259 253.0278 26667.0 254.8923 27407.0 256.9325 30370.0 257.3 2222.2222 261.1144 297410.0 268.9714 6296.2963 277.0609 33704.0 279.0852 1128500.0 297.0636 295190.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y7 PEPMASS=297.1707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 INCHIAUX=FGACPXKRXBKDQL-MGPQQGTHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y7 SCANS=826 57.04 5200.0 58.5 1600.0 58.8 8000.0 59.3 1600.0 68.7833 2800.0 71.0 1600.0 81.0067 10800.0 92.7 2800.0 93.0333 2400.0 94.5 1200.0 94.8625 3600.0 95.1333 1600.0 99.1 1200.0 101.1 1600.0 106.9 6000.0 107.07 8800.0 107.3 3200.0 109.0022 762000.0 113.0323 516400.0 115.0 1200.0 121.0088 134800.0 122.9551 69200.0 124.7 1600.0 125.0 1600.0 125.4 2400.0 131.225 1200.0 132.5 6400.0 132.9286 2400.0 133.3 2000.0 134.8467 36400.0 135.4 3200.0 138.9485 130400.0 140.5 8000.0 140.7 3600.0 140.92 6000.0 141.325 2400.0 144.8 1200.0 145.1 1600.0 147.0 1600.0 148.5667 1600.0 148.8 1600.0 151.0824 43600.0 152.8833 165200.0 154.75 8000.0 158.5 1200.0 160.3 1600.0 161.0 1600.0 163.1 1200.0 164.9468 78400.0 167.1 1600.0 168.6818 7200.0 169.0167 7200.0 170.7 3600.0 170.9833 2000.0 171.3 2800.0 173.1429 8000.0 174.63 9200.0 174.9833 2000.0 176.7 3200.0 179.2 1200.0 180.9 5200.0 181.3 2000.0 182.8 4400.0 183.3 1200.0 185.1 1600.0 186.9 2000.0 188.62 4800.0 188.9778 4800.0 191.0 4000.0 192.8 13200.0 193.1167 18800.0 194.6 5600.0 194.8 7600.0 195.0 2800.0 196.5667 2400.0 196.95 10000.0 198.9 2000.0 199.2 1200.0 200.6 1200.0 200.9 4400.0 201.1 1600.0 202.6 2800.0 203.1667 10800.0 206.1 2000.0 207.05 12400.0 208.7 2000.0 209.14 6000.0 211.2 1600.0 212.8097 57600.0 215.0384 66400.0 216.2 1600.0 217.1423 466000.0 218.85 32800.0 222.7 1600.0 229.0765 9600.0 231.0176 54400.0 232.6 4000.0 233.0611 8000.0 233.4 1600.0 235.0433 66000.0 236.8947 70400.0 238.6 1200.0 238.9 1600.0 248.9 8400.0 249.1 2400.0 252.9393 38000.0 254.9167 33200.0 255.7 1200.0 256.5 3200.0 256.9829 34000.0 260.5 2400.0 261.0357 33600.0 264.9 1200.0 268.7 3200.0 269.025 2800.0 269.4 2800.0 276.9594 46800.0 279.0992 603600.0 296.943 173200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y8 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-PGF2alpha (LMFA03010079) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=LLQBSJQTCKVWTD-NFUXFLSFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y8 SCANS=829 56.8 8333.3333 58.8737 25000.0 59.2 6666.6667 68.65 16667.0 69.0 6666.6667 71.2833 5000.0 82.85 10000.0 83.1875 5833.3333 92.7 15833.0 94.9 4166.6667 96.6 5833.3333 96.8 4166.6667 97.0364 11667.0 98.7 25833.0 99.0758 80000.0 104.98 20000.0 107.1105 17500.0 108.936 42500.0 110.8909 33333.0 111.4 4166.6667 113.0871 320830.0 120.8 4166.6667 121.3 6666.6667 122.9375 16667.0 124.7 5833.3333 125.1333 19167.0 126.8765 31667.0 127.3 5833.3333 129.1 7500.0 134.8 8333.3333 135.4 4166.6667 138.65 27500.0 139.275 25833.0 140.7 13333.0 142.8 9166.6667 146.6 14167.0 146.8625 4166.6667 147.1583 10000.0 148.7 4166.6667 149.2667 15000.0 159.1 10833.0 163.0333 30000.0 164.6 16667.0 164.8 5833.3333 165.02 10000.0 165.3357 11667.0 166.9412 59167.0 168.9 7500.0 169.1 5000.0 171.0349 138330.0 173.0 20833.0 175.1032 181670.0 176.8875 8333.3333 177.4 4166.6667 179.175 20000.0 181.1632 75833.0 182.6 5000.0 183.0 18333.0 183.2667 6666.6667 184.8375 7500.0 185.17 20000.0 185.4 7500.0 187.3 5833.3333 190.9917 116670.0 193.0756 430830.0 194.9167 10000.0 197.0 76667.0 200.7 5000.0 201.1 21667.0 202.8 10833.0 203.3 8333.3333 204.94 40000.0 206.7 15000.0 207.0 6666.6667 207.5 5833.3333 209.1478 82500.0 211.1076 357500.0 212.9364 29167.0 219.1765 357500.0 221.0667 33333.0 221.4375 4166.6667 222.6692 10833.0 223.1278 46667.0 226.9933 19167.0 230.9769 70833.0 232.9 12500.0 234.8857 30833.0 235.44 5000.0 237.1675 255830.0 240.8 5000.0 246.8714 17500.0 247.26 8333.3333 248.6 6666.6667 249.0778 33333.0 249.3667 6666.6667 250.7 20000.0 251.1 10833.0 251.3 7500.0 252.5 5000.0 253.0133 22500.0 253.3 28333.0 255.1133 15000.0 257.0 26667.0 257.3062 26667.0 262.9655 71667.0 263.3059 35833.0 265.0226 60833.0 266.73 19167.0 266.9 19167.0 267.3267 36667.0 272.7 24167.0 273.1 10000.0 273.2833 4166.6667 275.1722 970000.0 281.069 85833.0 283.2083 323330.0 287.2 4166.6667 291.0 60833.0 291.324 59167.0 293.1796 364170.0 294.9923 26667.0 301.0587 206670.0 309.0585 57500.0 309.4 15833.0 311.1702 2590800.0 314.8458 39167.0 317.3 7500.0 319.0977 500830.0 326.8833 6666.6667 334.7375 5000.0 335.19 12500.0 337.1933 795830.0 352.87 9166.6667 353.2 8333.3333 355.2164 1804200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Y9 PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13S-HOTrE(gamma) (LMFA02000173) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIAUX=HNBLUNXZQNJFRB-KYLWABQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Y9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Y9 SCANS=830 92.8 3636.3636 112.8 4545.4545 113.225 13636.0 147.1 4545.4545 148.9279 112730.0 161.0 5454.5455 166.9 30909.0 176.7 28182.0 176.9 13636.0 177.1286 27273.0 178.7 5454.5455 179.1 6363.6364 190.8333 4545.4545 191.1 3636.3636 193.0893 987270.0 195.2 5454.5455 204.9 3636.3636 210.7308 15455.0 226.6 4545.4545 227.3 3636.3636 229.05 13636.0 231.14 175450.0 233.04 28182.0 242.8 20909.0 243.3 6363.6364 244.8692 42727.0 245.2 5454.5455 249.0652 118180.0 251.1 3636.3636 252.9289 167270.0 256.8 3636.3636 264.9078 96364.0 272.8628 320000.0 275.1443 532730.0 293.0737 2469100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YA PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-13-HDoHE (LMFA04000029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=SEVOKGDVLLIUMT-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YA SCANS=831 59.0 2105.2632 69.1 2105.2632 118.9 2631.5789 120.9763 135260.0 131.1 2105.2632 132.9571 11579.0 135.0 4210.5263 147.2 2105.2632 148.8 11053.0 149.2 25789.0 149.7778 5263.1579 150.1167 2631.5789 150.7 2105.2632 159.2 2631.5789 163.3 2105.2632 164.8 4210.5263 165.0 8421.0526 165.2 2631.5789 174.7 3157.8947 174.9625 2631.5789 176.6 2631.5789 177.1213 40526.0 178.5 2631.5789 188.85 8421.0526 189.1 5789.4737 189.3 10526.0 193.1056 732110.0 199.2 2105.2632 201.0625 5789.4737 201.4 2105.2632 202.82 13684.0 221.0171 218950.0 222.0444 10000.0 222.34 3684.2105 227.2231 41579.0 229.2 2105.2632 230.9 2105.2632 236.95 5789.4737 239.1 3157.8947 243.2 6842.1053 245.0 2631.5789 247.15 6842.1053 254.7 5263.1579 254.95 6842.1053 256.6778 9473.6842 256.9 2631.5789 257.1 3684.2105 260.84 8421.0526 262.8333 15263.0 264.6 2105.2632 267.1 2105.2632 272.6 6315.7895 273.2 2631.5789 274.65 6315.7895 275.0 10000.0 275.3 2631.5789 276.7571 13684.0 277.2 2631.5789 279.2 2105.2632 281.1502 243680.0 282.5 12105.0 282.8536 25789.0 283.2833 35263.0 287.14 6315.7895 291.9 2105.2632 293.0364 7368.4211 294.8 22105.0 295.2 4210.5263 299.1551 85789.0 302.896 220530.0 314.66 12632.0 315.0 12632.0 315.2 10526.0 322.9383 367890.0 325.1453 88421.0 328.1 2105.2632 342.9794 1255800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YB PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Coriolic acid (LMFA02000154) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ INCHIAUX=HNICUWMFWZBIFP-BSZOFBHHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YB SCANS=832 195.0838 671200.0 228.9171 81200.0 234.8237 50000.0 244.7429 16000.0 246.8174 38000.0 251.075 23200.0 254.9833 86000.0 266.9575 184000.0 274.9574 162400.0 277.1733 997600.0 295.1293 4839200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YC PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-HOTrE (LMFA02000029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=KLLGGGQNRTVBSU-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YC SCANS=833 193.1289 33043.0 195.0886 254350.0 196.1156 86522.0 205.0652 24348.0 210.8 13478.0 211.175 3913.0435 223.0726 162610.0 224.1327 59130.0 231.1214 18696.0 232.5 3913.0435 232.8706 24348.0 242.9 16957.0 243.1818 25652.0 244.9423 50000.0 249.1 87826.0 250.7222 14348.0 252.9009 163910.0 256.0903 24348.0 264.9609 111300.0 272.9294 328260.0 275.1532 231300.0 293.0873 2732200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YD PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-Oxo-ODE (LMFA02000016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ INCHIAUX=JHXAZBBVQSRKJR-BSZOFBHHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YD SCANS=834 113.3885 47143.0 166.8474 70000.0 178.9704 84762.0 193.4 25238.0 195.0828 56667.0 233.1385 36190.0 244.9543 46190.0 249.1449 249520.0 252.9861 164760.0 264.85 89048.0 272.9248 302380.0 275.0 33810.0 275.2269 58095.0 293.117 6210500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YE PEPMASS=291.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-oxo-OTrE (LMFA02000028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=BNMYUQILBYIYOG-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YE SCANS=835 111.0312 498260.0 167.0307 660000.0 177.0809 504780.0 179.0832 1110000.0 195.1074 1689100.0 247.1392 2426500.0 273.1161 1489100.0 291.1217 31393000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YF PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14(15)-EpEDE (LMFA03000037) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6,10,13,18-19H,2-3,5,7-9,11-12,14-17H2,1H3,(H,21,22)/b6-4-,13-10- INCHIAUX=ZXBWLXDDSYHRTE-QGIBGKBZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YF SCANS=836 59.1 1875.0 98.9 1875.0 110.9 1875.0 112.8 2500.0 113.1667 3125.0 154.8 1875.0 163.0 1875.0 177.0364 21250.0 180.6 1875.0 183.0 3750.0 191.2 11250.0 193.0 1875.0 194.6 2500.0 195.1714 23125.0 197.0 1875.0 202.7 2500.0 203.0 4375.0 204.9341 59375.0 206.7 5000.0 206.9 3125.0 207.2333 12500.0 209.1459 186880.0 214.6 1875.0 216.825 3125.0 217.0 3125.0 218.8 2500.0 219.1333 4375.0 221.0763 841250.0 221.775 1875.0 223.1727 30000.0 231.0 3750.0 232.9 3125.0 234.9 9375.0 236.8 2500.0 237.25 2500.0 238.9692 11875.0 240.7222 3125.0 240.9 13125.0 241.09 18750.0 244.9 3125.0 249.3 1875.0 250.7 6250.0 250.9 2500.0 252.8639 51250.0 253.4 2500.0 254.937 90625.0 256.7 3125.0 259.2105 76875.0 260.8312 8750.0 261.1778 11875.0 264.5 2500.0 264.725 1875.0 264.9 2500.0 270.6 3125.0 270.8 2500.0 271.0 2500.0 272.9951 80625.0 276.7 5625.0 277.1 25000.0 278.0 1875.0 280.8676 169380.0 285.1 13750.0 285.7 2500.0 292.9136 50000.0 300.9255 301250.0 303.1767 628750.0 305.7 1875.0 306.2 1875.0 319.225 1875.0 321.1101 1098800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YG PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14(15)-EpETE (LMFA03000003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=RGZIXZYRGZWDMI-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YG SCANS=838 117.1583 16429.0 120.7793 8928.5714 121.065 20357.0 121.3 3928.5714 125.0 28571.0 147.025 21786.0 163.0355 28571.0 175.1195 68571.0 189.4 3928.5714 190.7 5714.2857 190.9 5357.1429 191.148 16429.0 200.8 28571.0 201.0 14286.0 201.2303 14286.0 203.0852 43929.0 205.0895 10000.0 207.0627 400360.0 219.1478 155000.0 221.072 28214.0 228.978 22857.0 230.8 6428.5714 234.92 121430.0 246.855 21429.0 247.1667 16071.0 248.1221 68929.0 248.875 4285.7143 249.1 5714.2857 255.1425 135710.0 256.93 76429.0 266.8925 173930.0 268.9 79643.0 273.1241 83929.0 276.9191 171070.0 288.9862 56786.0 296.9194 461430.0 299.1013 102140.0 316.9241 2752500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YH PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE (LMFA03080005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- INCHIAUX=JBSCUHKPLGKXKH-ILYOTBPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YH SCANS=839 58.85 10000.0 59.2 5384.6154 67.0333 3846.1538 69.1 3076.9231 81.3 3076.9231 98.875 10769.0 99.1 3846.1538 99.4 5384.6154 113.071 113850.0 116.8 3076.9231 121.1036 76154.0 123.1 3076.9231 129.1 3076.9231 138.7222 10769.0 139.1 3846.1538 141.0 6153.8462 143.0 3076.9231 146.7 6153.8462 147.0375 10769.0 148.9586 40769.0 150.9545 13846.0 162.7 3076.9231 163.14 19231.0 166.9 3846.1538 172.9 4615.3846 173.2 4615.3846 175.091 410000.0 176.7375 6923.0769 177.02 6153.8462 177.3 6153.8462 178.9 3846.1538 179.3 3846.1538 181.3 3076.9231 189.1 10000.0 189.4 3076.9231 191.2 4615.3846 192.7 5384.6154 193.06 28462.0 193.4125 5384.6154 195.1 3076.9231 203.1465 97692.0 205.0577 60000.0 207.146 94615.0 219.0884 585380.0 220.9684 39231.0 232.6 4615.3846 233.08 10000.0 237.0286 32308.0 238.7625 5384.6154 248.7 8461.5385 250.6 7692.3077 251.0 3846.1538 251.3 3076.9231 252.73 10769.0 253.2 4615.3846 255.2429 7692.3077 257.1385 433080.0 258.5692 8461.5385 258.9 13077.0 259.3 13077.0 268.8769 28462.0 270.5 11538.0 270.9 26923.0 273.1 13846.0 273.3667 3076.9231 274.9214 40000.0 275.3926 149230.0 277.0 3076.9231 278.9198 203080.0 283.1 10000.0 290.987 176920.0 298.988 268460.0 301.1977 501540.0 303.7 3846.1538 304.05 3076.9231 319.0658 2270800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YI PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14,15-DiHETE (LMFA03060077) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=BLWCDFIELVFRJY-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YI SCANS=840 127.0465 49200.0 176.8643 29600.0 203.0456 77200.0 207.0889 1566400.0 219.0653 109200.0 220.95 45200.0 237.0607 167200.0 246.9132 65600.0 248.1208 148800.0 249.0636 17200.0 252.8924 39600.0 255.0427 90000.0 265.1092 112800.0 266.9276 60800.0 269.0172 56800.0 273.225 44000.0 274.8522 111600.0 286.8143 48400.0 290.825 6000.0 291.168 37600.0 292.9146 33200.0 294.9615 224400.0 299.0757 104800.0 306.8839 105200.0 314.9226 509600.0 317.2185 274400.0 335.0634 3378400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YJ PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-DiHETrE (LMFA03050010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- INCHIAUX=SYAWGTIVOGUZMM-ILYOTBPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YJ SCANS=841 129.0351 110000.0 163.0209 42375.0 174.7 5000.0 175.1345 12458.0 193.0617 9125.0 195.3 3416.6667 200.7 2500.0 203.0 2458.3333 207.111 996750.0 218.9251 20208.0 219.2812 25875.0 220.7 3708.3333 221.1 4666.6667 233.2 2458.3333 236.6 9333.3333 237.0598 98625.0 245.2 2500.0 254.8 9541.6667 255.5 18167.0 256.6 3958.3333 257.243 53583.0 263.2 2500.0 266.5 2166.6667 268.8 7000.0 269.1 6041.6667 275.0547 9333.3333 276.9 4583.3333 277.2 6666.6667 281.6 2500.0 287.0 4333.3333 288.7 2833.3333 289.2 8791.6667 291.2875 7500.0 292.8 9166.6667 293.1 3041.6667 296.7 5208.3333 301.1477 146290.0 308.7798 6583.3333 309.0 6583.3333 316.45 2416.6667 316.8639 23583.0 317.1 6083.3333 319.1833 235670.0 334.8 3125.0 335.0 3125.0 337.1393 1704800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YK PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-14-HDoHE (LMFA04000030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=ZNEBXONKCYFJAF-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YK SCANS=842 93.0 4375.0 94.9 2500.0 106.9333 13125.0 107.3 4375.0 108.7 3125.0 108.95 28750.0 119.4 1875.0 132.7 2500.0 133.04 6875.0 134.8 2500.0 136.7333 4375.0 136.9 4375.0 137.3 5000.0 150.775 1875.0 152.8 2500.0 153.3 1875.0 158.6 2500.0 161.0272 156880.0 163.4 1875.0 174.8 1875.0 176.925 1875.0 177.275 1875.0 179.0 1875.0 179.3 1875.0 188.6 3125.0 189.06 19375.0 189.3 5625.0 191.0 8125.0 201.325 1875.0 205.0467 168130.0 206.0 2500.0 206.6 1875.0 207.1 1875.0 207.3 1875.0 215.1 1875.0 226.8625 6875.0 227.1571 13125.0 233.0098 32500.0 233.8 66250.0 234.15 128130.0 234.9 1875.0 236.7 1875.0 242.1 1875.0 245.1 6250.0 249.1 3125.0 252.6 1875.0 253.3 1875.0 254.9 5000.0 256.7 6250.0 257.0 5000.0 257.2 2500.0 258.7 2500.0 260.8 3125.0 261.1 3125.0 263.0353 17500.0 266.9 3125.0 273.1222 6875.0 274.8333 4375.0 275.2286 5625.0 276.75 5000.0 278.5 1875.0 278.8 2500.0 279.0 3750.0 281.1484 138130.0 283.0167 49375.0 292.6 1875.0 293.0 4375.0 294.7 14375.0 295.1 7500.0 298.9621 50625.0 299.416 15000.0 302.9583 220000.0 314.6235 10625.0 315.0667 46250.0 322.9548 362500.0 324.9182 18750.0 325.3 13125.0 325.4833 50000.0 327.8 2500.0 342.9544 1241300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YL PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-15(16)-EpODE (LMFA02000041) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- INCHIAUX=HKSDVVJONLXYKL-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YL SCANS=843 192.7933 16522.0 193.18 26522.0 204.9308 13478.0 206.9214 11304.0 209.128 53478.0 210.94 29565.0 221.1096 50000.0 223.1616 195650.0 231.0068 75217.0 232.8 26087.0 233.0875 39565.0 235.0908 1016100.0 236.9937 10000.0 242.9211 30435.0 244.9158 51304.0 249.0905 68696.0 252.9176 155220.0 265.0 80435.0 272.9339 308700.0 275.1417 962610.0 293.0944 3356500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YM PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C=CC(=O)/C1=C/C=C/CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 INCHIAUX=VHRUMKCAEVRUBK-NSTSLKHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YM SCANS=845 140.9143 92069.0 183.1 18966.0 203.0482 216550.0 204.1242 36207.0 215.0015 97931.0 218.0 27586.0 218.3103 66897.0 219.1198 78966.0 234.9122 66897.0 236.8977 296550.0 245.207 73103.0 254.7964 42069.0 258.9596 92759.0 275.1731 5447200.0 278.9008 269310.0 291.0433 45172.0 298.9434 304140.0 301.1665 162410.0 319.0655 1362100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YN PEPMASS=315.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 INCHIAUX=VHRUMKCAEVRUBK-GODQJPCRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YN SCANS=846 58.9899 1306300.0 64.7 4210.5263 65.15 14211.0 67.25 4736.8421 68.6 2631.5789 69.0538 17895.0 74.8 3157.8947 80.0 4736.8421 81.1 32632.0 83.0514 47895.0 90.7167 8421.0526 91.2625 4210.5263 93.1 15789.0 94.8286 114210.0 95.1 46316.0 95.2538 46316.0 96.9938 29474.0 98.8 2631.5789 100.9833 7368.4211 106.02 41579.0 106.7 5789.4737 107.1 11053.0 109.0759 75789.0 110.9 3684.2105 112.5214 7368.4211 112.9222 7368.4211 113.1923 8947.3684 116.9 3157.8947 119.058 49474.0 120.0 2105.2632 121.0167 54211.0 123.0333 25263.0 123.4 4210.5263 125.0 2105.2632 125.3 2105.2632 126.8833 2631.5789 127.2 3684.2105 129.3 3684.2105 130.8583 8421.0526 131.17 3684.2105 132.8286 10000.0 133.2105 4736.8421 134.1 3157.8947 135.05 8421.0526 135.4 3157.8947 137.1667 3157.8947 138.54 7894.7368 138.8 4736.8421 139.1 2631.5789 140.9422 53158.0 142.86 7894.7368 143.2778 6842.1053 143.6 3157.8947 144.1667 9473.6842 145.0219 85789.0 146.5 2631.5789 146.9368 33684.0 148.7889 14211.0 149.1214 8947.3684 150.5 5263.1579 151.0 5789.4737 153.0 5789.4737 154.8364 7894.7368 156.51 4736.8421 156.96 22105.0 157.9585 413160.0 159.0077 23684.0 159.9512 134210.0 161.0457 65263.0 163.0359 61053.0 164.9889 13684.0 166.7833 2631.5789 167.0083 10526.0 169.2 3684.2105 171.0588 61053.0 171.8556 10000.0 172.1 2631.5789 173.0228 108950.0 174.1773 14737.0 174.7 10526.0 175.0562 33158.0 177.28 12105.0 178.8697 21579.0 179.3 23684.0 180.9667 4736.8421 182.9684 18947.0 184.6 5789.4737 185.2 33158.0 186.2833 22632.0 186.9978 36842.0 187.3 6315.7895 188.2 42632.0 188.9654 659470.0 190.0778 4736.8421 190.3 11053.0 190.985 67895.0 192.7 6842.1053 193.2 15789.0 195.0417 8421.0526 196.7 5263.1579 198.9667 23158.0 199.2655 11053.0 200.0303 34211.0 201.1 40526.0 203.0903 995790.0 204.9333 21053.0 205.3687 8947.3684 207.0889 31053.0 208.7 2105.2632 209.1214 14211.0 210.8833 50526.0 212.8375 5263.1579 213.0538 21053.0 213.4111 4210.5263 214.1 3684.2105 214.5 2105.2632 215.088 43158.0 215.4 11579.0 216.0 2105.2632 216.425 3157.8947 217.1051 169470.0 219.1364 2631.5789 220.5333 2105.2632 221.1 2105.2632 221.3 2105.2632 223.05 3157.8947 224.9333 6315.7895 225.9 4210.5263 226.1 2105.2632 226.9871 36316.0 228.1286 21579.0 229.0986 142630.0 229.9625 3157.8947 230.8 7894.7368 231.1581 24737.0 232.9838 174740.0 235.0318 55789.0 237.14 7368.4211 239.1 3157.8947 240.8455 31053.0 241.0 31053.0 241.3231 48421.0 241.9778 3684.2105 242.3 3157.8947 243.0711 124210.0 244.9154 42105.0 246.5667 6842.1053 247.0778 24737.0 250.7667 2105.2632 253.0077 24211.0 253.49 4736.8421 254.0 2105.2632 254.9965 156840.0 255.9 5789.4737 256.4 2631.5789 257.1 2631.5789 264.8 6315.7895 265.0 3157.8947 266.9455 120530.0 269.0778 42632.0 271.1685 1142600.0 275.0343 66316.0 279.1 3684.2105 286.7 6842.1053 294.9118 140530.0 297.1287 74737.0 314.9109 176840.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YO PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF1alpha (LMFA03010258) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=DZUXGQBLFALXCR-PUCCXBQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YO SCANS=847 293.1504 297270.0 294.917 101360.0 301.2023 120000.0 311.1398 1163600.0 319.1506 422270.0 337.1484 444090.0 355.1871 9645500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YP PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha (LMFA03110001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YP SCANS=848 273.105 188460.0 291.102 634620.0 299.16 246150.0 309.1664 1311500.0 317.1841 496920.0 335.1609 663850.0 353.1601 19165000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YQ PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF3alpha (LMFA03110007) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-PJCXKLBTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YQ SCANS=849 208.9067 575360.0 217.0094 88929.0 226.9497 125710.0 235.0179 91786.0 245.0505 129290.0 253.1877 91786.0 268.9028 258210.0 271.0903 117860.0 289.1512 200000.0 290.9238 92857.0 297.1318 156430.0 307.1239 745710.0 315.1918 151430.0 333.1368 313570.0 351.156 7886100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YR PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-15-HEPE (LMFA03070032) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ INCHIAUX=WLKCSMCLEKGITB-XWJJKCKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YR SCANS=850 58.7 8333.3333 97.0333 5000.0 106.6 3333.3333 107.0556 17778.0 107.3 4444.4444 111.1 11667.0 120.8882 27222.0 121.3 7222.2222 135.275 5000.0 140.8 3333.3333 142.89 18889.0 146.9571 34444.0 147.3 7222.2222 148.8286 14444.0 149.2 5000.0 149.5 4444.4444 162.7 6666.6667 163.0167 24444.0 175.1149 167220.0 191.1 3333.3333 192.9 5000.0 193.2875 3888.8889 201.1095 47778.0 203.0107 78333.0 205.0862 27222.0 219.0974 503890.0 219.8 3888.8889 221.0125 52778.0 228.9462 22222.0 233.1 3333.3333 234.8411 56667.0 247.1444 118890.0 248.1792 92222.0 248.925 8333.3333 253.1 5555.5556 255.2131 290000.0 256.8679 65000.0 266.9636 107780.0 268.8579 76111.0 273.0429 90556.0 276.9541 146110.0 288.5 6666.6667 289.0048 43889.0 296.9377 358890.0 299.0893 163330.0 302.0125 5555.5556 316.9614 2033900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YS PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HETE (LMFA03060087) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=JSFATNQSLKRBCI-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YS SCANS=851 99.0 3076.9231 112.7 6153.8462 112.98 18462.0 113.2 4615.3846 113.4 5384.6154 118.6 2307.6923 120.8143 24615.0 121.5 2307.6923 133.1 2307.6923 140.9 5384.6154 143.0 3076.9231 146.6 2307.6923 148.9 3846.1538 149.1 3076.9231 149.4 3076.9231 161.0 3076.9231 166.7 2307.6923 173.0 2307.6923 174.9872 260000.0 177.2 2307.6923 192.9 10769.0 203.1595 45385.0 205.05 7692.3077 205.3 3076.9231 215.0 4615.3846 219.2578 405380.0 220.7 2307.6923 221.2 4615.3846 230.7 5384.6154 231.0 3076.9231 231.3 2307.6923 233.0286 5384.6154 235.2 3846.1538 236.6 7692.3077 237.0 16154.0 237.2 3846.1538 238.9 9230.7692 240.9 3076.9231 241.1 2307.6923 243.1 3076.9231 247.7 2307.6923 249.0 3076.9231 249.2 2307.6923 250.2 6153.8462 250.78 13846.0 251.125 5384.6154 252.7353 23846.0 253.2 10769.0 254.8 4615.3846 257.1821 223850.0 259.0208 50000.0 268.7 8461.5385 269.0 14615.0 270.9385 27692.0 271.5 4615.3846 273.3286 2307.6923 274.7313 13846.0 275.2562 53846.0 278.961 187690.0 290.8256 174620.0 298.9607 236920.0 301.1969 272310.0 304.0 3846.1538 317.35 2307.6923 319.0135 1461500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YT PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HETrE (LMFA03050026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+ INCHIAUX=IUKXMNDGTWTNTP-RHDCIPCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YT SCANS=852 80.5667 5000.0 81.1429 8125.0 135.0667 4375.0 157.0 2500.0 176.9778 13125.0 177.3 3125.0 188.9 3750.0 194.7 3125.0 195.15 15000.0 204.7 8125.0 204.9 8125.0 205.1556 11875.0 206.9 7500.0 207.5 3750.0 216.7 3125.0 219.3 6250.0 221.1123 1335000.0 223.0222 7500.0 223.3 3125.0 232.7 5625.0 233.0692 10625.0 234.5625 5625.0 238.9 6875.0 240.65 8125.0 241.26 9375.0 250.7 2500.0 252.8897 83125.0 254.6 13125.0 255.0568 76250.0 256.75 8125.0 257.1833 3750.0 259.2178 95625.0 260.5 5625.0 261.0533 36875.0 270.0 2500.0 270.4 3125.0 270.8 6875.0 272.736 82500.0 276.95 7500.0 277.3 15625.0 280.9574 197500.0 284.9 4375.0 285.25 5000.0 292.7 16875.0 292.9 28750.0 293.1909 10625.0 300.9345 355000.0 303.1546 929380.0 306.1 5625.0 321.1287 1129400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YU PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGE1 (LMFA03010146) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1 INCHIAUX=VXPBDCBTMSKCKZ-XQHNHVHJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YU SCANS=853 112.937 38846.0 175.1 55385.0 176.8811 40385.0 192.8346 21154.0 207.0467 108850.0 208.9823 869620.0 217.1083 47692.0 218.9864 84231.0 225.0738 70385.0 226.8404 153850.0 234.9956 101540.0 237.0622 2986500.0 246.9646 147690.0 250.9762 32692.0 267.0679 81923.0 268.8964 244620.0 270.9595 70769.0 286.8704 42308.0 290.9425 144620.0 307.0555 191540.0 310.9148 78462.0 315.136 485770.0 330.9104 85769.0 333.1282 4789600.0 351.1032 1892700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YV PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGE2 (LMFA03010030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 INCHIAUX=YRTJDWROBKPZNV-KMXMBPPJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YV SCANS=854 94.7 9333.3333 95.0611 12667.0 95.3 6000.0 109.2 6666.6667 113.0638 560670.0 121.0 5333.3333 127.0077 26667.0 140.7 9333.3333 140.9 6000.0 141.225 10000.0 142.55 11333.0 142.9 4666.6667 143.1 4000.0 159.0 67333.0 160.9583 287330.0 163.1765 16667.0 165.1 16000.0 165.3 4666.6667 173.0939 675330.0 179.11 124670.0 181.0125 6000.0 182.8167 12000.0 183.2875 4666.6667 187.2143 34000.0 189.0581 208670.0 190.9963 60667.0 201.1476 19333.0 201.9 8000.0 202.1667 11333.0 202.4 6000.0 202.8 4000.0 204.9091 102000.0 206.0036 120670.0 207.0267 190670.0 211.0818 26667.0 213.0833 20000.0 216.1795 88000.0 217.0181 276670.0 219.125 20000.0 220.8 6000.0 221.175 13333.0 222.2 4666.6667 223.0373 342670.0 224.7867 28000.0 225.1 9333.3333 225.2722 54000.0 230.881 14000.0 231.2 4666.6667 231.7895 12667.0 232.1591 38667.0 232.4 54667.0 233.0606 218670.0 235.0247 2717300.0 241.1125 6666.6667 244.979 119330.0 248.9219 36667.0 251.0761 321330.0 255.0 11333.0 257.8 7333.3333 258.988 33333.0 260.9333 14000.0 264.9317 70000.0 266.9325 82000.0 269.0641 284670.0 270.8 11333.0 271.0444 19333.0 271.4 4000.0 272.3 4000.0 279.0 26000.0 279.3375 11333.0 283.175 22000.0 285.0 69333.0 287.1512 2446700.0 288.869 90000.0 302.9333 22000.0 303.2 22000.0 303.4 29333.0 305.1273 140000.0 306.9238 15333.0 308.9219 61333.0 313.1256 342000.0 321.0 41333.0 328.9861 80667.0 331.1456 2321300.0 349.11 1744700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YW PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGF2alpha (LMFA03010026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 INCHIAUX=LOLJEILMPWPILA-AMFHKTBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YW SCANS=855 112.837 24118.0 113.1 15294.0 168.9 15294.0 169.15 33529.0 176.9487 155880.0 185.0545 40000.0 191.0111 64706.0 192.8625 34118.0 195.0 12941.0 201.1388 133530.0 206.9213 42353.0 208.9171 504710.0 217.07 292940.0 219.0408 1702400.0 226.9333 148240.0 235.0819 208240.0 245.0913 15294.0 246.7763 105880.0 247.1042 37059.0 251.0087 17647.0 252.8067 82941.0 253.0 32941.0 253.4 13529.0 266.9941 68824.0 268.892 231180.0 271.1099 360590.0 272.9571 30588.0 279.1529 115880.0 286.7 16471.0 286.9 25294.0 289.133 2066500.0 290.8532 82941.0 297.1226 312940.0 305.0567 34706.0 305.3 14118.0 307.1109 245880.0 310.8294 45882.0 315.1361 4468200.0 331.0183 64706.0 333.113 651760.0 350.9483 222350.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YX PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-15-keto-PGF2alpha (LMFA03110005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1 INCHIAUX=LOLJEILMPWPILA-RLXHZABYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YX SCANS=856 146.5 2500.0 166.8 1666.6667 173.0 2500.0 173.2 1666.6667 176.7 6666.6667 177.0714 11667.0 192.4 1666.6667 192.7 7500.0 193.025 5000.0 199.3 2500.0 201.0 1666.6667 206.6 2500.0 207.1 1666.6667 207.3 1666.6667 208.6 5833.3333 208.9333 3333.3333 209.25 3333.3333 215.1 1666.6667 216.7 18333.0 216.91 32500.0 217.4 6666.6667 219.0484 295000.0 226.8 2500.0 234.8 6666.6667 235.0 4166.6667 235.2625 4166.6667 248.8 3333.3333 252.7333 4166.6667 253.6 2500.0 256.9 1666.6667 262.8 1666.6667 264.5 2500.0 266.5 3333.3333 266.8 1666.6667 267.2 1666.6667 268.5 1666.6667 268.8375 7500.0 269.175 2500.0 270.6 2500.0 271.0375 20833.0 271.425 5833.3333 272.8 1666.6667 273.1 2500.0 279.25 13333.0 282.8 1666.6667 283.1 3333.3333 286.7 2500.0 289.0693 273330.0 290.9727 66667.0 291.5 3333.3333 291.7 5833.3333 296.8846 10000.0 297.1 23333.0 297.3 33333.0 305.1 1666.6667 305.425 2500.0 306.9542 28333.0 307.475 5833.3333 308.4 3333.3333 308.9 15833.0 309.1875 5833.3333 310.7 5833.3333 310.9 7500.0 311.2 3333.3333 315.1301 876670.0 323.1 3333.3333 330.625 7500.0 330.95 25833.0 333.0 69167.0 333.2333 26667.0 333.4667 6666.6667 351.002 272500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YY PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-Oxo-ETE (LMFA03060051) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=YGJTUEISKATQSM-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YY SCANS=857 58.9 10455.0 93.1132 60909.0 97.1 4090.9091 107.0216 361820.0 113.0591 1240000.0 117.0 4545.4545 117.2 3636.3636 121.1059 139550.0 127.1 9090.9091 133.179 10909.0 139.0275 276820.0 140.7065 10455.0 141.1 5909.0909 147.0791 364090.0 150.9 17273.0 153.0333 45909.0 158.992 61364.0 162.6333 6818.1818 163.1 13636.0 164.7 23636.0 164.9309 36818.0 165.3593 68636.0 167.3533 11364.0 172.8 5909.0909 173.0 5000.0 175.1179 72273.0 177.02 65000.0 178.075 13636.0 178.9895 38182.0 191.2088 99091.0 200.9333 25455.0 201.4 4545.4545 203.1015 175910.0 217.07 11818.0 219.0613 263640.0 234.9417 63182.0 238.8469 17727.0 239.2583 20000.0 244.7692 17273.0 245.2774 37273.0 249.1643 18182.0 252.9 3636.3636 255.0786 23636.0 256.8941 72273.0 266.9064 120450.0 268.5 7727.2727 268.9671 51818.0 273.1524 1210500.0 276.9449 148180.0 289.0447 37727.0 296.9441 299550.0 299.2053 132270.0 302.29 4090.9091 317.0204 2816400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000YZ PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16(17)-EpDPE (LMFA04000037) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=BCTXZWCPBLWCRV-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000YZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000YZ SCANS=858 59.2 4000.0 66.9 6000.0 71.25 3000.0 81.0 5000.0 95.0 3000.0 95.2 3000.0 96.8 3000.0 97.1 8000.0 107.0833 8000.0 108.6 6000.0 108.8 6000.0 109.4 6000.0 110.8 25000.0 111.1625 5000.0 117.3 3000.0 119.1 6000.0 120.85 28000.0 121.15 8000.0 121.4 6000.0 123.2 6000.0 125.0 32000.0 132.7 5000.0 132.9 5000.0 133.1 9000.0 133.4 3000.0 134.82 10000.0 135.1625 21000.0 136.95 8000.0 146.8 40000.0 147.1786 69000.0 148.8 6000.0 149.1 5000.0 149.3 6000.0 155.2 3000.0 161.3 9000.0 163.0 28000.0 167.0 7000.0 173.0 20000.0 173.2833 10000.0 175.0667 14000.0 175.4 23000.0 176.8 3000.0 179.1 5000.0 187.3 3000.0 188.8 42000.0 189.1687 140000.0 191.1 4000.0 192.975 5000.0 199.0 4000.0 201.141 186000.0 205.1 4000.0 206.9 6000.0 214.8 4000.0 215.0833 5000.0 215.5 4000.0 216.925 3000.0 219.1375 9000.0 226.85 14000.0 227.2778 21000.0 228.8 24000.0 229.1545 24000.0 231.0 17000.0 231.2 5000.0 231.4 4000.0 233.0768 400000.0 235.2 3000.0 238.6 3000.0 241.0 7000.0 243.0667 6000.0 243.3 6000.0 245.134 169000.0 247.1391 52000.0 247.4 6000.0 254.85 17000.0 256.4 3000.0 257.0875 8000.0 259.1 4000.0 261.125 60000.0 262.5 3000.0 262.8 6000.0 263.1 5000.0 265.3 7000.0 271.3 9000.0 272.8889 54000.0 273.5 5000.0 274.1019 133000.0 274.9 6000.0 275.3 12000.0 278.9 7000.0 281.2603 213000.0 282.9667 47000.0 293.0 3000.0 294.9062 25000.0 295.2 6000.0 299.1452 144000.0 302.9814 227000.0 314.9 71000.0 322.8969 394000.0 325.1946 164000.0 343.016 1560000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z0 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17,18-DiHETE (LMFA03060078) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=XYDVGNAQQFWZEF-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z0 SCANS=859 157.0678 125380.0 176.6 4615.3846 176.9529 21154.0 191.0308 7692.3077 194.8 4230.7692 201.0 6538.4615 203.16 16538.0 219.1 5769.2308 228.99 13077.0 230.9167 8461.5385 240.7 5769.2308 241.0 4615.3846 241.3 4615.3846 244.9187 10385.0 247.0907 213460.0 248.8 7692.3077 249.1292 20000.0 250.7091 12308.0 252.981 13077.0 253.3 3076.9231 254.9886 51923.0 255.5 3076.9231 259.108 24615.0 264.8667 8846.1538 266.7176 69231.0 267.2571 16538.0 268.8889 56538.0 270.5 8846.1538 270.7 2692.3077 273.3625 7692.3077 274.9221 135380.0 275.8333 16923.0 276.1 3846.1538 276.4 3846.1538 276.8 4230.7692 277.0 3076.9231 277.3571 10385.0 278.6 5384.6154 278.9375 6538.4615 284.73 6538.4615 286.9489 44231.0 290.98 48846.0 293.025 36923.0 294.8882 247690.0 299.08 32308.0 306.8726 106920.0 308.3 3461.5385 314.9261 452310.0 317.1281 62308.0 320.1 10385.0 334.9747 1911500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z1 PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16,17-DiHDPE (LMFA04000042) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=YXQCSWUATWXVGK-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z1 SCANS=862 73.3 5909.0909 126.9197 47727.0 189.1993 110450.0 193.0 7272.7273 200.8 9090.9091 201.0143 17727.0 201.2778 8636.3636 217.05 24091.0 219.1333 12727.0 229.074 83636.0 233.1065 1265500.0 243.3 4090.9091 245.1317 94545.0 247.0795 67727.0 261.0617 40000.0 263.0988 125450.0 273.1111 31818.0 274.1404 141360.0 279.1125 26364.0 280.6 9090.9091 281.1269 102270.0 291.0848 213640.0 292.904 26818.0 294.8071 22273.0 299.0844 59091.0 300.966 94545.0 312.6714 10909.0 313.055 25909.0 320.9537 128640.0 325.1593 110000.0 340.9354 282270.0 343.2321 250450.0 361.1098 2553600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z2 PEPMASS=307.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-B1-PhytoP (LMFA02030004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=WJSAFQZKYVRPGM-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z2 SCANS=863 59.0 5833.3333 113.0083 27500.0 142.9182 17083.0 190.94 24583.0 199.056 227920.0 203.16 11250.0 211.094 84167.0 223.1012 633750.0 224.8812 22917.0 228.7187 17083.0 235.0904 1643800.0 242.7438 29583.0 244.9 10833.0 246.9444 82500.0 248.8 30833.0 249.3591 12500.0 262.8 20417.0 263.0091 18333.0 263.2 6250.0 266.9571 76667.0 287.0189 50417.0 289.1133 955000.0 307.1226 3702900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z3 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-16-HDoHE (LMFA04000031) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ INCHIAUX=CSXQXWHAGLIFIH-VUARBJEWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z3 SCANS=864 109.025 10625.0 109.3 3125.0 121.15 10000.0 124.7167 3125.0 125.1 11875.0 125.4 3750.0 135.0 8125.0 135.2625 21875.0 161.0833 15625.0 162.7 3750.0 163.1 6875.0 163.2778 3125.0 167.1 2500.0 174.8 3125.0 175.1 3750.0 176.9 3125.0 178.8 3125.0 179.2 3125.0 186.7 3125.0 189.1731 170000.0 198.9 3125.0 201.2 2500.0 205.0 2500.0 207.2 2500.0 215.1444 12500.0 215.4 5625.0 217.2 21250.0 219.1 4375.0 226.71 7500.0 227.0 13750.0 227.2778 3125.0 229.19 11875.0 231.125 11875.0 233.1089 1136900.0 235.0 9375.0 235.23 4375.0 242.9176 20000.0 243.3 2500.0 245.1333 2500.0 255.1 3125.0 256.8 10625.0 258.6 3125.0 258.9 2500.0 261.1147 86875.0 262.9 6250.0 263.1 3750.0 266.7 3125.0 266.9 2500.0 272.8 6250.0 273.2 2500.0 274.8333 3125.0 275.3 3125.0 276.7 3125.0 277.175 5000.0 278.7 3125.0 281.1339 118130.0 282.6 51875.0 283.1333 14375.0 287.1833 6250.0 292.9 6250.0 293.3 2500.0 294.7 10625.0 295.0111 23750.0 299.2205 131250.0 299.6 6875.0 302.9243 190630.0 314.9952 77500.0 322.9465 328130.0 325.0603 143130.0 343.0247 1388100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z4 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-HETE (LMFA03060105) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC(O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- INCHIAUX=JEKNPVYFNMZRJG-UFINWASNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z4 SCANS=865 85.0 9230.7692 99.0429 26923.0 120.9 6153.8462 121.15 3846.1538 123.0444 11538.0 134.7 6923.0769 135.225 32308.0 140.9 3846.1538 149.1 6153.8462 160.8533 20769.0 161.2 6923.0769 162.8 5384.6154 163.14 16154.0 176.6 3846.1538 177.0778 16923.0 189.0983 459230.0 192.9 3846.1538 193.2 4615.3846 203.2 76923.0 206.7833 29231.0 207.0 10769.0 214.8 11538.0 215.1308 10769.0 215.4 7692.3077 217.0 10769.0 217.1833 3846.1538 217.5 3846.1538 218.74 7692.3077 219.1375 18462.0 223.0 10769.0 229.1 4615.3846 231.2 3846.1538 233.0881 1483100.0 234.76 8461.5385 235.2 21538.0 236.8455 23846.0 238.9 4615.3846 249.2 5384.6154 250.5 3846.1538 250.9222 6923.0769 251.1875 18462.0 252.9143 37692.0 257.1602 655380.0 258.8559 41538.0 268.6125 6153.8462 269.0 6153.8462 270.9778 21538.0 271.4 3846.1538 273.22 6153.8462 275.3078 112310.0 278.8896 184620.0 283.0 16154.0 283.2 4615.3846 290.932 173850.0 299.0023 260770.0 301.1723 1470800.0 303.8 3846.1538 316.9 10000.0 317.2 3846.1538 319.0855 2923800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z5 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(18)-EpETE (LMFA03000004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=GPQVVJQEBXAKBJ-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z5 SCANS=866 70.8 11463.0 71.1333 16829.0 116.9727 21463.0 148.93 10976.0 160.8 8292.6829 161.2528 29024.0 162.9588 22195.0 201.1718 37561.0 215.138 145850.0 228.6737 15366.0 229.0129 25610.0 229.2792 14390.0 233.068 24878.0 234.9276 57805.0 245.1241 27073.0 246.9697 26341.0 248.8217 17073.0 255.1411 141950.0 256.9333 69512.0 259.087 122200.0 261.1023 29756.0 266.933 182680.0 268.837 64634.0 269.3 7560.9756 273.1125 107800.0 276.9506 179510.0 288.9539 47073.0 296.9063 470730.0 299.1307 104880.0 316.9406 2763200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z6 PEPMASS=397.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/[C@@H]1O[C@H]([C@H](O)C/C=C\CCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 INCHIAUX=RUBQAJUFMBPPEA-WOSHECNLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z6 SCANS=867 58.9881 93929.0 112.95 40714.0 118.8 1785.7143 138.8 5000.0 140.948 295360.0 155.0205 51786.0 156.7 1785.7143 164.9 11429.0 165.325 2857.1429 166.7167 4285.7143 167.2 1785.7143 168.9 1785.7143 176.8714 5714.2857 178.8 2142.8571 181.2 3928.5714 182.8364 5714.2857 183.1 2857.1429 185.0 2142.8571 188.9364 120000.0 190.9 2500.0 193.06 41071.0 195.0765 18571.0 196.8 2142.8571 202.7 1785.7143 203.0 6071.4286 204.6 6428.5714 205.1 5714.2857 205.3 1785.7143 206.0846 8928.5714 208.8 11429.0 209.3 3214.2857 210.9211 10000.0 211.2 3928.5714 211.4 2500.0 213.069 67143.0 214.8 1785.7143 216.6 5714.2857 216.7882 12500.0 217.1625 20357.0 218.8 4642.8571 221.1027 180710.0 223.0939 25357.0 224.5 2500.0 224.9 2500.0 225.2 2500.0 227.0833 6071.4286 229.0625 11429.0 231.0545 11071.0 232.9261 1047500.0 238.8417 6071.4286 239.25 14643.0 240.6 3571.4286 241.0 4642.8571 241.325 2142.8571 242.1 3571.4286 242.58 6785.7143 244.675 5000.0 245.1 8214.2857 248.95 20357.0 252.8182 29286.0 254.802 34286.0 257.02 2857.1429 261.0444 21071.0 263.3 2142.8571 264.7 3571.4286 268.7778 5357.1429 269.3 13214.0 271.0909 14643.0 272.9652 46429.0 274.7 3571.4286 275.05 5714.2857 276.9 1785.7143 277.1 2142.8571 277.3 2142.8571 278.875 5357.1429 281.0 2142.8571 283.0 1785.7143 288.9643 5000.0 290.6 1785.7143 290.9929 6785.7143 293.0615 25357.0 294.6 3214.2857 294.9 1785.7143 296.7851 31786.0 297.3 3214.2857 298.7 1785.7143 298.9 2142.8571 301.0 2142.8571 303.2375 4642.8571 308.7125 3214.2857 308.9571 10000.0 310.8 3571.4286 312.65 3571.4286 313.0 5714.2857 313.2833 1785.7143 314.9265 16071.0 316.8321 30714.0 329.0333 5714.2857 333.22 5000.0 334.9 2142.8571 336.831 34286.0 343.1125 8214.2857 343.5 1785.7143 352.8 1785.7143 356.7 8214.2857 356.9588 20714.0 361.1482 19643.0 376.8158 13214.0 377.1 2500.0 379.191 106790.0 397.2256 1160000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z7 PEPMASS=381.2646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)17-F2t-dihomo-IsoP (LMFA03110360) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/[C@@H]1[C@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z7 SCANS=868 216.967 751880.0 232.8875 20625.0 237.0857 60000.0 244.8984 83750.0 245.3615 12500.0 256.8242 46250.0 263.074 144380.0 276.8222 44375.0 281.1101 82500.0 283.3062 12500.0 291.1048 43125.0 299.2 18750.0 301.339 127500.0 317.0354 46250.0 319.1777 525000.0 327.197 475000.0 337.1662 1500000.0 345.1635 425000.0 363.1716 538750.0 381.2337 5803800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z8 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-HETE (LMFA03060091) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=OPPIPPRXLIDJKN-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z8 SCANS=869 71.2 7500.0 149.05 26875.0 160.9 4375.0 175.3 5000.0 177.1308 35625.0 201.1 3750.0 203.1367 443130.0 221.0 10625.0 222.9 6250.0 229.1 5000.0 229.3 4375.0 231.0364 20625.0 231.4 3750.0 233.16 18750.0 235.0 3750.0 236.7071 18125.0 237.2 33750.0 238.9 24375.0 247.1072 1362500.0 248.9 5000.0 249.2 3750.0 250.7 5625.0 251.0 7500.0 251.2 3750.0 252.6 4375.0 252.9 15625.0 253.1063 25000.0 257.1639 263130.0 258.7118 7500.0 259.0607 39375.0 268.6 4375.0 269.0625 12500.0 270.7308 25625.0 271.14 7500.0 272.84 13125.0 273.5 3750.0 275.146 91250.0 278.9594 193750.0 283.1 7500.0 283.4 3750.0 290.9102 153750.0 298.9723 221880.0 301.1748 1053100.0 303.9 3750.0 317.3 3750.0 319.0847 2691900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000Z9 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-oxo-DPA (LMFA04000109) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ INCHIAUX=PWVSFTLICCBISU-UCMLWGQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000Z9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000Z9 SCANS=870 110.9267 22500.0 121.1 3125.0 136.8667 4375.0 137.3 3125.0 174.9 2500.0 179.2 2500.0 180.7 2500.0 181.0 2500.0 181.3 3125.0 190.8167 6250.0 193.1 20000.0 203.175 6250.0 207.0143 24375.0 214.7 2500.0 219.1625 23125.0 226.9833 5625.0 231.1 49375.0 237.0 2500.0 239.2167 3750.0 244.75 6250.0 245.2 14375.0 247.164 185630.0 249.1 3750.0 252.9 2500.0 255.0 4375.0 255.2 5625.0 256.6 9375.0 256.9333 7500.0 257.2 2500.0 259.2 3125.0 260.7 3125.0 261.3 2500.0 262.9722 20000.0 264.0 3750.0 264.2 2500.0 265.175 7500.0 267.08 5625.0 271.1 3125.0 272.7 8125.0 272.9 2500.0 273.2 2500.0 274.6 2500.0 274.9286 10625.0 275.2167 3125.0 277.1333 3750.0 282.8222 10000.0 283.1318 51250.0 293.1333 4375.0 294.85 35625.0 297.0 3125.0 299.0921 165000.0 300.8 2500.0 302.8847 244380.0 314.9224 55000.0 322.9188 385630.0 325.0873 129380.0 327.8 3750.0 328.0 2500.0 341.2 2500.0 343.0114 1773800.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZA PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-hydroxy-18-oxo-dinorleukotriene B4 (LMFA01170145) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1 INCHIAUX=XWRIIHRGMKHPHN-USRRKILKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZA SCANS=871 58.8 4545.4545 59.1 8181.8182 112.96 48182.0 114.7 7272.7273 114.9 4545.4545 115.2833 7272.7273 128.8 21818.0 129.14 9090.9091 133.1 4545.4545 140.5 14545.0 140.85 20000.0 141.1 5454.5455 153.025 15455.0 154.7 5454.5455 161.0154 46364.0 161.5 4545.4545 162.7 6363.6364 163.0 6363.6364 163.2 6363.6364 167.0 14545.0 177.0333 78182.0 178.9914 56364.0 189.1 20000.0 195.0233 121820.0 202.5 5454.5455 203.0125 18182.0 203.2833 4545.4545 204.8923 59091.0 205.7437 40000.0 206.1 10909.0 206.3 7272.7273 212.9316 30000.0 213.3 4545.4545 214.9 10000.0 216.7 6363.6364 217.0 9090.9091 218.9917 173640.0 220.8506 195450.0 223.1 7272.7273 230.9846 46364.0 231.3846 8181.8182 232.6 5454.5455 232.95 10909.0 234.8 5454.5455 235.025 5454.5455 240.9 4545.4545 247.1 7272.7273 247.3833 5454.5455 254.5 14545.0 255.0 38182.0 257.0362 89091.0 259.025 33636.0 260.8919 72727.0 262.9204 117270.0 264.85 13636.0 265.0625 18182.0 275.0887 410000.0 276.5 17273.0 276.7313 37273.0 277.1444 38182.0 283.0071 20000.0 292.9545 93636.0 295.1 6363.6364 301.2381 106360.0 304.7955 240910.0 316.875 15455.0 319.05 632730.0 337.0909 2960000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZB PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-18-HEPE (LMFA03070033) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIAUX=LRWYBGFSVUBWMO-UXNZXXPISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZB SCANS=872 160.9671 30909.0 161.3611 11515.0 201.0415 44242.0 215.1056 249090.0 233.0952 23636.0 234.9529 65455.0 245.1022 23030.0 248.9 14848.0 255.1356 220000.0 257.0114 91818.0 259.1344 231820.0 266.9523 144240.0 268.9423 97576.0 273.1102 140610.0 276.9163 243330.0 288.8528 65152.0 296.9126 606360.0 299.1568 167880.0 316.9552 3089700.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZC PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-HETE (LMFA03060092) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- INCHIAUX=PPCHNRUZQWLEMF-XBOCNYGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZC SCANS=873 162.8684 53846.0 163.1 12308.0 163.3 11538.0 191.2714 13846.0 217.118 559230.0 236.8833 25385.0 243.1286 8461.5385 245.0583 36154.0 250.7 7692.3077 257.1326 264620.0 258.8375 50000.0 259.2 14615.0 261.1486 2152300.0 268.6 7692.3077 271.0652 25385.0 273.0941 47692.0 275.1667 251540.0 278.9581 211540.0 283.1929 51538.0 290.918 162310.0 298.9408 231540.0 301.1795 1756900.0 316.9 14615.0 317.4 41538.0 319.1454 5328500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZD PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19(20)-EpDPE (LMFA04000038) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=OSXOPUBJJDUAOJ-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZD SCANS=874 57.04 4782.6087 59.2 2173.913 70.9466 49565.0 80.8 2173.913 81.2 3043.4783 92.9 15652.0 97.0 10870.0 105.175 3913.0435 106.65 5217.3913 107.0368 25652.0 109.0 3043.4783 118.6 2173.913 118.9571 7826.087 120.8 10000.0 121.1667 23478.0 121.4 4347.8261 122.7867 7391.3043 123.13 4782.6087 132.9 10000.0 133.2357 13043.0 135.1192 39565.0 147.0375 23913.0 149.0517 29565.0 158.2 2173.913 159.0333 13913.0 160.625 8695.6522 160.8 8695.6522 161.15 14783.0 162.7 5217.3913 163.2552 20870.0 174.94 22609.0 178.83 6086.9565 187.0976 49130.0 188.94 25652.0 189.3313 5652.1739 193.14 7391.3043 195.1 2608.6957 201.2 4347.8261 203.2 4347.8261 207.1667 16957.0 212.9 6086.9565 214.93 5652.1739 215.43 3043.4783 217.0 2173.913 218.8 2173.913 227.181 60870.0 229.0833 2608.6957 229.3 3043.4783 231.1667 3478.2609 232.7 3043.4783 233.4 2608.6957 239.2167 2608.6957 241.1606 291740.0 243.0 12609.0 243.4 2173.913 244.984 43478.0 245.4348 5652.1739 247.0 4347.8261 247.2 2608.6957 247.5 2608.6957 254.8 13043.0 255.1 6521.7391 256.875 15652.0 259.1231 17391.0 262.6 3478.2609 262.8 3478.2609 263.1 3478.2609 263.3 2173.913 265.1357 18261.0 266.6 2173.913 267.1 6521.7391 269.2 3478.2609 271.1179 43913.0 272.7 4782.6087 273.0 9565.2174 273.2 3478.2609 274.9636 13478.0 275.3 3043.4783 276.63 5217.3913 277.1 12609.0 278.8 4782.6087 279.0875 4782.6087 281.1768 290000.0 282.54 3478.2609 282.7731 19565.0 283.0 19565.0 285.0877 142610.0 287.0111 32609.0 292.6833 3478.2609 293.0923 5217.3913 294.825 29130.0 297.2 2608.6957 299.1757 311300.0 301.2 2608.6957 302.9186 225220.0 314.9682 54783.0 322.921 410000.0 325.1786 130430.0 342.9595 1563000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZE PEPMASS=365.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-carboxy-LTB4 (LMFA03020016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 INCHIAUX=SXWGPVJGNOLNHT-VFLUTPEKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZE SCANS=875 195.0 6363.6364 200.775 5454.5455 275.1 13636.0 276.8 6363.6364 282.5 5454.5455 285.125 24545.0 293.0 5454.5455 302.8278 25455.0 303.1 42727.0 303.3667 22727.0 304.7444 29091.0 305.1067 31818.0 305.5 30000.0 305.8524 17273.0 311.0 11818.0 311.4 7272.7273 321.0 8181.8182 322.6765 49091.0 323.1 9090.9091 329.2152 97273.0 345.175 11818.0 347.1457 617270.0 365.157 3433600.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZF PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19,20-DiHDPE (LMFA04000043) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=FFXKPSNQCPNORO-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZF SCANS=876 86.6949 22727.0 87.1371 38182.0 175.4 8636.3636 203.2733 8181.8182 229.1242 360450.0 241.1225 60455.0 245.17 9545.4545 259.2571 15000.0 273.1102 1054500.0 274.9429 9090.9091 279.0059 19091.0 281.0726 181820.0 283.0947 29545.0 285.1235 145910.0 292.7267 5909.0909 293.1445 8181.8182 299.2266 86364.0 300.9269 77727.0 303.1429 126360.0 313.0158 25000.0 317.1091 41818.0 317.5 5454.5455 320.6182 19545.0 320.8 74545.0 321.1916 27273.0 325.1434 173180.0 332.99 19091.0 340.909 271360.0 343.1957 397270.0 358.9 15000.0 361.1327 2860500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZG PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19-HETE (LMFA03060106) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- INCHIAUX=XFUXZHQUWPFWPR-TWVHMNNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZG SCANS=877 177.3 9230.7692 205.0833 10769.0 231.1354 293080.0 237.1687 16154.0 253.2643 9230.7692 257.2082 113080.0 258.6 14615.0 258.9754 106920.0 269.0269 26154.0 271.0643 29231.0 272.96 34615.0 275.1837 1461500.0 278.9633 202310.0 290.6269 167690.0 291.1111 41538.0 298.9253 295380.0 301.1963 990000.0 317.1462 50000.0 319.1074 4855400.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZH PEPMASS=379.2488 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=1a,1b-dihomo-PGE2 (LMFA03010155) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1 INCHIAUX=PNKJEXAWAIJTRO-QKIVIXBWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZH SCANS=878 112.8773 126820.0 217.0735 130450.0 235.0944 91364.0 245.0519 75000.0 247.059 97727.0 261.0996 2872300.0 275.0233 78182.0 296.9923 91818.0 299.1875 1274100.0 318.8713 154090.0 339.0358 88636.0 343.1756 9911400.0 358.9112 109550.0 361.1742 1785500.0 379.0058 340910.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZI PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CC(=O)O)[C@@H](O)C[C@@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-KSJYGFEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZI SCANS=879 58.8 1785.7143 59.2364 3928.5714 68.85 2857.1429 91.0561 67857.0 97.2 2500.0 99.0614 94286.0 107.6 26071.0 108.0 15000.0 108.2 8571.4286 112.9678 74286.0 115.1 1428.5714 119.02 5357.1429 122.6 1785.7143 122.8 2142.8571 131.2 1785.7143 134.1 2142.8571 136.9938 58929.0 139.1 2142.8571 140.5833 2857.1429 140.8 7142.8571 141.0846 9642.8571 141.9 1785.7143 142.8 2142.8571 145.0045 953570.0 146.9875 3214.2857 148.4 1428.5714 148.6667 3571.4286 150.8375 3214.2857 151.1 3928.5714 152.937 38929.0 158.5 1428.5714 158.7875 2857.1429 159.0 1428.5714 161.0857 22857.0 163.0575 921790.0 166.6 1785.7143 169.0 2500.0 169.3167 1785.7143 173.1 27857.0 176.8722 8571.4286 179.0659 226790.0 181.1195 36071.0 182.9917 14286.0 183.4 3214.2857 189.9 2857.1429 190.5 4642.8571 191.028 15000.0 193.1 2500.0 196.6833 3214.2857 197.0 1785.7143 197.2667 3571.4286 198.6 2500.0 201.0595 23929.0 202.6 1428.5714 203.2 2142.8571 204.6 2142.8571 205.2 1428.5714 207.0375 2142.8571 208.5 7142.8571 209.1 4285.7143 211.0 1785.7143 213.1 1428.5714 217.0 3214.2857 219.1135 106430.0 220.9333 17857.0 221.3 2857.1429 222.6 2500.0 222.9667 1785.7143 225.1 1428.5714 225.6 1428.5714 227.123 241790.0 230.9181 160000.0 232.8 1428.5714 237.1582 258930.0 240.9 12143.0 242.9235 116430.0 245.1 286070.0 246.7667 2500.0 261.1 30000.0 261.3741 33929.0 263.0622 52500.0 263.7 1428.5714 264.9393 101070.0 265.5 3571.4286 274.7 1428.5714 280.4 2500.0 280.781 9642.8571 282.7143 17500.0 284.8726 23929.0 286.9 1428.5714 292.8 1785.7143 305.0278 36786.0 306.9133 18929.0 325.0356 245000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZJ PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=IDKLJIUIJUVJNR-WHLNSVFBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZJ SCANS=880 99.0768 108460.0 112.9149 63269.0 119.0424 25385.0 137.0312 279040.0 145.0032 119040.0 163.0203 123080.0 183.0871 181540.0 191.1357 11154.0 200.9957 22115.0 207.0 6346.1538 209.0942 82885.0 219.0818 165380.0 220.9075 18269.0 223.175 6538.4615 230.8519 134420.0 237.1161 2096700.0 241.2062 11346.0 242.9435 112880.0 244.9812 40962.0 263.1212 63846.0 264.9648 90962.0 280.8457 16538.0 285.0708 20962.0 304.9857 37115.0 306.9298 14615.0 325.0577 292120.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZK PEPMASS=341.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-TXB2 (LMFA03030003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 INCHIAUX=RJHNVFKNIJQTQF-LMIBIYGPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZK SCANS=881 59.0 833.3333 68.9154 41250.0 70.9766 370830.0 85.3 2916.6667 97.0673 176250.0 112.9288 175000.0 116.9 1666.6667 117.1 2083.3333 119.1 1250.0 123.0179 337080.0 135.0 1666.6667 136.6 10417.0 136.8318 20833.0 137.1182 7916.6667 140.9828 371670.0 143.0 833.3333 144.8 833.3333 148.775 1666.6667 153.1 2083.3333 154.1 833.3333 154.9991 430420.0 156.5 1250.0 158.9 2500.0 159.6 1250.0 160.9 2083.3333 161.34 3333.3333 166.9604 355000.0 169.1 833.3333 170.7 5416.6667 171.1667 11250.0 174.9 833.3333 176.9929 26250.0 179.0 2083.3333 179.2 1250.0 180.4 1666.6667 180.6 3750.0 181.0 1666.6667 182.825 10000.0 183.1 2916.6667 185.0 1666.6667 188.85 3750.0 193.0 1666.6667 193.2 1666.6667 194.9 1666.6667 195.3 1666.6667 196.9 2916.6667 197.2 1666.6667 198.9882 65833.0 200.7 1666.6667 200.9125 3333.3333 202.5 833.3333 202.7 1250.0 205.125 1666.6667 207.13 20833.0 208.8 12500.0 209.1 5833.3333 209.3 2083.3333 209.6 833.3333 211.2 833.3333 213.2 1666.6667 214.7 1666.6667 215.0 1250.0 215.2 1250.0 216.9688 20000.0 218.8 1250.0 219.2 833.3333 221.6 833.3333 222.8 1666.6667 223.2 1250.0 225.125 249580.0 226.5 833.3333 226.9 1250.0 232.7 1666.6667 235.1108 65833.0 236.9667 46667.0 238.8 2083.3333 239.3 3750.0 240.725 1250.0 241.0 2916.6667 241.3 1666.6667 242.7 4166.6667 243.2 2500.0 245.0 1666.6667 246.8663 127920.0 251.3 1250.0 253.0936 103330.0 254.7 1250.0 255.0 833.3333 255.3 833.3333 256.6833 6250.0 257.1357 13750.0 258.9711 105420.0 260.7812 10833.0 261.0929 10417.0 262.5 2083.3333 263.2 1666.6667 264.6 1250.0 266.5 2500.0 267.0333 1666.6667 270.8 1250.0 272.0 1250.0 276.7438 3750.0 278.925 12083.0 279.2 5833.3333 279.4 2500.0 280.9957 68750.0 281.7 2083.3333 282.0 4166.6667 282.7 1250.0 288.9 1250.0 291.2 1250.0 292.6 1250.0 296.8375 22500.0 298.8 12083.0 299.1 2500.0 300.0 833.3333 300.6818 13750.0 301.1091 5000.0 304.7 833.3333 305.0 1666.6667 309.1 1250.0 312.9 1250.0 320.9333 16667.0 322.4 833.3333 322.6 4166.6667 322.9 11250.0 323.4667 2083.3333 340.978 136670.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZL PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-carboxy Arachidonic Acid (LMFA01170034) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10- INCHIAUX=BGOJKUCHTMYINI-DTLRTWKJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZL USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZL SCANS=882 244.7667 8461.5385 245.2 6923.0769 253.1 6923.0769 264.9583 37692.0 267.0333 70000.0 271.1308 661540.0 272.98 90769.0 285.0114 56923.0 289.1568 1253800.0 290.9167 13846.0 292.9563 163080.0 297.1489 168460.0 304.6 17692.0 305.0353 33846.0 312.9205 284620.0 315.1515 1093100.0 333.0727 4336200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZM PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-20-HDoHE (LMFA04000033) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIAUX=YUZXOJOCNGKDNI-LFVREGEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZM SCANS=884 70.8565 25652.0 71.2421 6521.7391 92.9 6086.9565 97.2 2608.6957 106.9889 9130.4348 119.0 3913.0435 120.8 6086.9565 121.11 3913.0435 121.4 3043.4783 133.156 18696.0 134.9368 21739.0 137.1 2173.913 147.0233 18261.0 148.7375 5217.3913 149.1462 30435.0 159.1417 9130.4348 160.6 5217.3913 161.1647 11739.0 162.6 3478.2609 162.94 13043.0 163.1 13043.0 163.325 15652.0 172.8 2173.913 173.0455 6521.7391 174.8625 7826.087 175.3 4782.6087 178.8625 2173.913 179.1167 2173.913 187.3074 63043.0 189.0312 24348.0 200.9 3913.0435 201.1833 2173.913 203.1222 6956.5217 205.0 3478.2609 206.7 6521.7391 207.1889 6086.9565 215.1 4782.6087 217.1 3478.2609 221.1 2608.6957 227.0732 43913.0 231.2 2608.6957 233.0667 7826.087 241.1839 363910.0 245.0595 51304.0 247.075 14783.0 252.7 3478.2609 254.9 5652.1739 255.1875 12174.0 257.0 11739.0 257.3 3478.2609 258.8 10000.0 259.0 2173.913 259.325 2608.6957 261.02 8260.8696 262.8667 8695.6522 263.1 2608.6957 264.8 4782.6087 265.05 10000.0 265.4 4347.8261 267.2125 12609.0 269.2 6956.5217 271.0955 33478.0 273.0611 13043.0 274.5 2173.913 274.8182 5217.3913 275.1 8260.8696 276.6 4782.6087 277.0 3478.2609 278.7222 7391.3043 279.4 2608.6957 281.1576 372170.0 282.9609 43913.0 285.1488 258260.0 287.2077 20870.0 292.9769 8260.8696 294.9611 32609.0 297.0375 2173.913 299.2259 327830.0 302.9476 197830.0 307.2 2173.913 314.8929 43043.0 322.9387 325650.0 325.1839 167830.0 328.1875 4347.8261 343.0074 1420900.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZN PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HEPE (LMFA01050603) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- INCHIAUX=PPMOWWAALQWWLJ-NUKMUHRASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZN SCANS=885 58.9458 66000.0 66.9 9000.0 92.6 3000.0 93.0611 16500.0 95.1417 19000.0 105.4 4500.0 106.99 39500.0 109.13 32000.0 112.9767 66500.0 117.1571 8500.0 118.9538 13500.0 120.6857 10000.0 121.1695 56000.0 122.85 21000.0 126.725 3000.0 127.0 4500.0 133.0 46500.0 135.0222 43000.0 137.2 18000.0 140.8956 227500.0 143.0381 39000.0 144.8875 7500.0 145.1 3000.0 145.3 13500.0 147.0909 50500.0 149.0845 99500.0 152.86 8500.0 153.2133 18500.0 154.9 3000.0 155.15 3000.0 158.8192 25000.0 160.7 4500.0 160.9 5000.0 161.25 30500.0 163.218 119000.0 164.8 10000.0 166.9333 8500.0 167.2167 6500.0 168.8095 11000.0 169.4 3500.0 170.9222 12500.0 172.75 10500.0 173.2235 12000.0 175.0198 71000.0 175.8857 9500.0 177.019 57500.0 181.0541 43000.0 184.99 12500.0 186.6 3000.0 187.075 6000.0 189.1155 153000.0 190.6 24000.0 191.06 117500.0 192.8737 40000.0 201.1575 197000.0 203.0727 25000.0 205.075 14000.0 209.02 24500.0 212.925 70500.0 214.9688 30000.0 217.0875 57500.0 219.22 51500.0 221.1686 79000.0 222.7 7500.0 223.2 3500.0 228.68 7000.0 229.0935 36000.0 230.77 12000.0 231.1 20500.0 232.8681 101000.0 234.9114 647500.0 236.7 7000.0 236.88 11000.0 237.2 3000.0 239.0607 28500.0 240.9375 12500.0 243.1109 727500.0 245.29 12000.0 246.875 3000.0 247.2 10000.0 249.0 28500.0 251.0 5500.0 251.2 11000.0 253.0375 37500.0 255.183 1084000.0 256.9786 150000.0 257.6 3000.0 258.9 4000.0 261.0914 69500.0 266.8515 20500.0 267.2 23000.0 268.9975 64500.0 270.8 9500.0 271.0 8500.0 271.39 29500.0 273.1536 551500.0 276.9426 155500.0 281.1833 29500.0 287.1256 701500.0 289.1114 158500.0 296.9399 224000.0 299.1417 958000.0 314.9083 22000.0 315.3182 4500.0 317.0965 1929000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZO PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE (LMFA03060009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- INCHIAUX=NNDIXBJHNLFJJP-DTLRTWKJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZO SCANS=886 191.2 60625.0 245.2037 264380.0 253.2 11875.0 257.09 141880.0 271.2167 26875.0 273.1079 218130.0 275.1922 496880.0 278.9494 207500.0 289.1455 365000.0 291.0126 181880.0 298.95 243130.0 301.1326 1217500.0 319.1503 6768100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZP PEPMASS=369.2283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy-PGF2alpha (LMFA03010029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCCO)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=XQXUYZDBZCLAQO-UNKHNRNISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZP SCANS=887 58.9563 47059.0 61.9 1176.4706 66.9 2058.8235 67.1 1470.5882 69.0061 79706.0 70.9273 17059.0 72.8 588.2353 80.7 588.2353 81.1 882.3529 82.8889 14118.0 84.7 1470.5882 85.125 9411.7647 92.675 1470.5882 93.0 588.2353 93.2 882.3529 94.7167 2941.1765 95.04 4411.7647 96.6 1764.7059 96.8 2647.0588 97.1533 3823.5294 98.8167 2941.1765 101.0824 19118.0 102.8 588.2353 104.8 588.2353 106.7 588.2353 107.2 588.2353 108.2 588.2353 108.6667 1764.7059 109.125 3529.4118 111.1159 47647.0 112.937 238240.0 115.0886 32941.0 117.1 882.3529 118.4 588.2353 118.775 7941.1765 119.0 1764.7059 119.3 2058.8235 121.0 3235.2941 121.2 1470.5882 122.2 882.3529 122.8286 5882.3529 123.1 1470.5882 123.3667 1176.4706 124.75 3235.2941 125.0 7647.0588 125.2 10000.0 126.7 882.3529 127.1182 5000.0 128.9545 32059.0 130.9 7941.1765 132.0 882.3529 132.6 1176.4706 133.1 1176.4706 135.2 8823.5294 136.5 1176.4706 136.7 2647.0588 137.015 8823.5294 137.3 2941.1765 138.7 2352.9412 139.025 1470.5882 139.3 1764.7059 140.7833 6176.4706 141.2 882.3529 141.6 588.2353 142.4 882.3529 142.9 1470.5882 143.5 882.3529 143.95 2352.9412 144.8 1470.5882 145.14 3235.2941 145.7167 4117.6471 147.0852 19706.0 148.0222 3529.4118 148.8 8235.2941 149.0 4411.7647 149.4 1764.7059 149.8 1176.4706 150.15 1176.4706 150.5833 5588.2353 151.04 1764.7059 151.26 6176.4706 152.6 1176.4706 152.9 2647.0588 154.5 1470.5882 154.7 16765.0 156.6 882.3529 156.8 1176.4706 157.1 588.2353 158.9 1176.4706 160.7 2647.0588 161.2 2058.8235 162.9125 14412.0 163.3 1764.7059 163.8 882.3529 165.1136 84118.0 166.8425 37647.0 168.5 882.3529 169.0706 9117.6471 171.0943 99412.0 173.1291 47941.0 174.9 2058.8235 175.2333 2058.8235 175.4 2058.8235 177.0333 7647.0588 179.0 9411.7647 179.2692 3529.4118 181.0935 61176.0 182.7 2058.8235 183.1063 10000.0 184.5 882.3529 184.75 588.2353 185.4 1470.5882 186.6286 2647.0588 186.9 5000.0 187.2 1176.4706 188.8375 9705.8824 189.2 3235.2941 190.325 882.3529 191.0444 87353.0 193.0617 220590.0 194.9786 15000.0 195.6 882.3529 196.6 2647.0588 196.9286 2352.9412 197.2 1176.4706 198.8 3235.2941 199.025 6764.7059 199.28 2352.9412 200.825 5882.3529 201.1687 12647.0 202.76 3235.2941 203.1278 6470.5882 204.5 2058.8235 205.1545 17647.0 206.7 2941.1765 207.0462 4411.7647 207.3 2352.9412 207.7 1176.4706 208.1308 5000.0 209.0552 209710.0 210.9163 37353.0 214.9 1470.5882 216.9136 30882.0 217.3517 20882.0 218.8778 7352.9412 219.2 3529.4118 219.4 1176.4706 221.1087 32941.0 223.15 1470.5882 224.6417 4117.6471 224.975 1764.7059 225.3 1470.5882 226.8526 32059.0 227.6 1470.5882 228.6 588.2353 229.2 882.3529 230.8 2941.1765 231.0 2058.8235 231.375 1764.7059 232.8812 22941.0 235.107 72059.0 237.0 2352.9412 237.8 588.2353 238.0 1470.5882 240.7 1470.5882 241.28 7352.9412 242.4 2352.9412 242.832 14118.0 243.2 4411.7647 243.4 1470.5882 245.0676 35882.0 245.4 4705.8824 247.1 4411.7647 247.65 1176.4706 248.9 4411.7647 249.1 1176.4706 249.4 1176.4706 250.8 4117.6471 251.4 882.3529 252.9 5294.1176 253.1 2941.1765 253.5 2941.1765 255.0 882.3529 257.1 1176.4706 259.2182 4411.7647 260.7 1764.7059 260.9 1764.7059 261.1167 3823.5294 261.44 2352.9412 263.0885 122060.0 264.9429 34706.0 265.9 588.2353 266.8738 22647.0 267.9 588.2353 268.6 2941.1765 268.9 1764.7059 269.1429 3823.5294 269.6 588.2353 271.1053 47353.0 273.2 882.3529 275.2 1176.4706 276.8 1470.5882 277.2 1470.5882 278.2 882.3529 279.1838 46176.0 280.9235 5882.3529 281.4 2352.9412 282.7 882.3529 282.95 882.3529 283.3 882.3529 284.5 1176.4706 284.8333 1470.5882 285.15 1764.7059 286.66 3823.5294 287.0 1764.7059 287.2 882.3529 288.9367 29706.0 289.3062 16471.0 289.9 588.2353 290.6714 6470.5882 290.925 3823.5294 291.5 882.3529 293.3 588.2353 293.7 882.3529 294.8 882.3529 295.1 588.2353 295.3 882.3529 297.192 26176.0 300.7 1176.4706 302.9 1470.5882 304.9 2352.9412 305.34 2941.1765 307.1337 162650.0 308.51 4705.8824 308.8389 5294.1176 309.17 2058.8235 309.7 882.3529 314.9143 18529.0 315.1 5294.1176 315.4214 5000.0 321.4 588.2353 325.1424 303530.0 328.7 1470.5882 329.025 1176.4706 333.1632 18529.0 333.5 2352.9412 340.9 882.3529 348.6 3235.2941 351.1583 18235.0 353.9 1176.4706 368.6 1470.5882 369.1606 48235.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZQ PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy LTB4 (LMFA03020018) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\CCCCCO INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIAUX=PTJFJXLGRSTECQ-PSPARDEHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZQ SCANS=888 177.0 8333.3333 195.0995 495000.0 288.7 8333.3333 288.9 17500.0 289.4074 49167.0 290.7 16667.0 290.9375 37500.0 291.2357 7500.0 308.8071 35833.0 309.3 6666.6667 314.89 15833.0 315.3769 56667.0 330.7812 16667.0 331.0 10833.0 333.172 767500.0 351.1272 3912500.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZR PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy-PGE2 (LMFA03010014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO INCHI=InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 INCHIAUX=AZIGEYVZEVXWAD-NZGURKHLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZR SCANS=889 112.9167 42121.0 141.1 1818.1818 161.1 1818.1818 174.8118 20000.0 175.2 5757.5758 189.1006 203330.0 190.5 3333.3333 190.9615 22424.0 192.7412 28788.0 195.05 3636.3636 198.9286 7272.7273 199.2875 2121.2121 200.9 2424.2424 202.9048 35152.0 206.9643 5454.5455 207.4 2424.2424 208.9207 40606.0 214.9 4848.4848 216.76 3333.3333 217.1 2727.2727 218.9442 30303.0 220.7 2121.2121 222.1 2121.2121 222.9 3030.303 224.6 2424.2424 224.9909 8181.8182 231.0 9393.9394 231.4 2121.2121 233.0402 292120.0 234.6417 3939.3939 235.065 15455.0 235.3 3030.303 238.6 3636.3636 238.825 5454.5455 239.1591 14242.0 242.6214 3636.3636 242.9364 12121.0 243.2056 23333.0 256.8125 3030.303 257.4 2424.2424 258.9733 5151.5152 262.7 8787.8788 262.9875 14242.0 265.0 13030.0 267.0286 8787.8788 269.1041 56364.0 282.875 21818.0 284.9042 152120.0 287.1265 856060.0 288.5 5454.5455 288.9833 10909.0 294.9286 5151.5152 301.0988 42121.0 303.0 10606.0 305.1079 22424.0 306.5 13333.0 306.8495 72121.0 313.1042 80909.0 322.8 4848.4848 324.6833 6969.697 325.0692 4848.4848 331.1355 1176700.0 346.8214 10909.0 349.137 882420.0 367.0365 76061.0 367.5 4848.4848 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZS PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=22-HDHA (LMFA01050604) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- INCHIAUX=DTRUULZFBQUZPD-OAKYPOHLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZS SCANS=890 106.975 40000.0 112.6 30000.0 120.8 30000.0 121.4 30000.0 132.8 30000.0 146.5 30000.0 148.8667 90000.0 149.3 40000.0 161.1 50000.0 161.3 30000.0 162.8 50000.0 163.175 30000.0 174.9 50000.0 175.2 30000.0 178.9 40000.0 189.0 80000.0 200.925 60000.0 201.225 30000.0 215.1333 180000.0 226.8714 160000.0 227.425 130000.0 235.2 40000.0 243.2 40000.0 245.3 30000.0 260.8 100000.0 263.0 30000.0 269.2446 1310000.0 273.3 40000.0 281.1349 1730000.0 299.0038 830000.0 299.2867 1090000.0 302.85 60000.0 303.275 30000.0 313.0778 440000.0 313.5 100000.0 315.3 70000.0 322.6 60000.0 322.94 140000.0 324.9238 1280000.0 325.3808 210000.0 343.0558 2680000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZT PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)4-F4t-NeuroP (LMFA04010524) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](/C=C/C(O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 INCHIAUX=XAFFULPVQSAGOV-VRKIJNPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZT SCANS=891 100.75 24286.0 101.1 19286.0 203.0727 56429.0 217.2263 48571.0 232.9 13571.0 243.197 90000.0 252.9733 34286.0 257.0826 55000.0 271.15 315000.0 279.0798 107140.0 287.2119 115000.0 292.8417 60714.0 294.8625 167140.0 297.2477 422860.0 304.925 42857.0 315.1955 180710.0 316.8855 90714.0 322.9048 76429.0 323.3 18571.0 323.475 8571.4286 333.1599 442860.0 336.8867 30000.0 340.9845 182860.0 341.327 60714.0 356.9417 35000.0 359.1446 464290.0 377.1977 4790000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZU PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-4-HDoHE (LMFA04000024) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=IFRKCNPQVIJFAQ-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZU SCANS=892 57.175 2727.2727 70.7 3636.3636 71.05 10909.0 81.0 6363.6364 81.3 3636.3636 92.8 3636.3636 93.0 3636.3636 94.9 5454.5455 95.3333 3636.3636 96.6 3636.3636 96.8 3636.3636 97.1 2727.2727 98.8 2727.2727 100.9628 786360.0 106.9 4545.4545 107.1 5454.5455 108.9667 12727.0 114.9676 108180.0 119.1 4545.4545 121.3 9090.9091 123.05 7272.7273 126.9 6363.6364 127.3 7272.7273 131.3 4545.4545 132.996 120000.0 134.9655 83636.0 136.6 2727.2727 136.95 9090.9091 137.3 9090.9091 147.0 6363.6364 147.1667 10000.0 148.7 3636.3636 149.0 10000.0 149.4 3636.3636 152.9909 34545.0 160.8222 6363.6364 161.1625 28182.0 162.9 2727.2727 163.1 2727.2727 165.3 2727.2727 166.9 19091.0 167.4 3636.3636 172.0 2727.2727 172.8875 23636.0 173.4 5454.5455 174.6 2727.2727 175.16 20909.0 178.6 4545.4545 179.1 2727.2727 181.2 2727.2727 186.7 4545.4545 188.8583 17273.0 189.3667 42727.0 192.8 2727.2727 200.7 2727.2727 201.0 4545.4545 203.0 2727.2727 214.9444 33636.0 215.2 7272.7273 216.9 7272.7273 221.1 5454.5455 227.02 40000.0 234.8 2727.2727 241.1562 58182.0 242.6 3636.3636 243.2071 29091.0 244.8 2727.2727 249.1 2727.2727 252.6 4545.4545 252.825 2727.2727 255.1 3636.3636 256.7333 8181.8182 257.2 3636.3636 260.6286 6363.6364 261.2 3636.3636 262.9077 20000.0 264.7 2727.2727 264.9 3636.3636 266.7 8181.8182 267.0 4545.4545 272.8 7272.7273 274.76 20000.0 275.2 3636.3636 276.6667 8181.8182 277.1 3636.3636 278.8 9090.9091 279.3 3636.3636 281.1046 410910.0 282.7167 28182.0 283.2583 10000.0 287.5 2727.2727 292.7 2727.2727 294.5 8181.8182 295.1 24545.0 299.1533 236360.0 302.9603 243640.0 314.8 12727.0 315.0778 34545.0 322.939 375450.0 325.2243 103640.0 342.9676 1677300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZV PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-DCOIXEBESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZV SCANS=893 115.0635 105380.0 210.8286 134620.0 219.031 65385.0 248.85 72308.0 255.1286 99231.0 270.9548 131540.0 273.1786 358460.0 291.1552 339230.0 292.9253 112310.0 299.1789 216150.0 309.1636 1252300.0 317.1519 876920.0 335.1816 1360800.0 353.1485 9620000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZW PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1[C@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 INCHIAUX=RZCPXIZGLPAGEV-SUHLLOIRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZW SCANS=894 115.012 107690.0 210.8659 96923.0 219.1524 98462.0 247.1 54615.0 247.2692 68462.0 255.1146 115380.0 270.8047 113080.0 273.1113 421540.0 291.1436 501540.0 292.9529 133080.0 299.1139 286150.0 309.1087 877690.0 317.1462 925380.0 335.1552 2096200.0 353.1611 8776200.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZX PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,12S-DiHETE (LMFA03060101) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=VNYSSYRCGWBHLG-RYYHSVJXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZX SCANS=895 70.8 4375.0 71.3 5625.0 114.7 7500.0 115.0 6250.0 128.7312 30625.0 129.2045 42500.0 151.0892 35000.0 152.8444 15625.0 153.2917 11250.0 167.04 92500.0 177.1063 61250.0 178.9917 17500.0 179.2 5000.0 181.0179 85000.0 195.0347 1083800.0 203.0316 33125.0 231.3 4375.0 244.975 16875.0 245.3875 6875.0 248.9 4375.0 252.5 6250.0 252.98 40000.0 255.0733 43125.0 260.6 5000.0 266.8571 38750.0 268.7 5000.0 268.9 8125.0 269.1375 10625.0 273.1827 210630.0 275.049 77500.0 287.02 22500.0 290.7769 25000.0 291.2786 13750.0 293.0633 31250.0 294.9269 136250.0 299.0786 31250.0 306.9091 61250.0 314.9433 289380.0 317.1496 923130.0 335.1074 3368100.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZY PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,15S-DiHETE (LMFA03060010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=UXGXCGPWGSUMNI-BVHTXILBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZY SCANS=896 58.8 11875.0 59.0 11875.0 59.2 3750.0 59.4 3750.0 70.8 1875.0 80.6 2500.0 112.6 1875.0 113.1786 20000.0 114.9635 323750.0 118.58 7500.0 118.9 12500.0 119.2909 10000.0 120.9 1875.0 128.8833 3125.0 129.2833 4375.0 141.125 1875.0 147.0 4375.0 152.6 3125.0 152.775 5000.0 153.16 6250.0 154.7 2500.0 157.0455 151880.0 160.8 3750.0 162.8692 48750.0 163.3071 10000.0 163.6 1875.0 166.675 2500.0 167.1 2500.0 171.325 1875.0 173.0851 329380.0 176.8 14375.0 177.12 6250.0 178.9 1875.0 190.725 6250.0 191.0 4375.0 191.3 3750.0 194.6 2500.0 195.3 1875.0 198.9 1875.0 200.9391 39375.0 201.2242 111880.0 202.8 3750.0 203.0 2500.0 208.925 3125.0 216.9 16875.0 217.15 10625.0 218.9625 5625.0 219.3333 2500.0 220.7 3750.0 221.0 5000.0 227.0667 4375.0 231.2 1875.0 233.3 2500.0 235.0477 211880.0 239.1 2500.0 240.7714 8750.0 241.2 15000.0 246.9 6250.0 248.7 9375.0 249.15 1875.0 250.8333 5625.0 251.2 2500.0 252.6417 10625.0 253.0 5625.0 253.2 4375.0 255.1576 273750.0 258.9 5000.0 260.7 3125.0 262.9 2500.0 264.7 3750.0 266.6 6250.0 267.0704 28750.0 268.4833 4375.0 268.8375 16250.0 269.2154 3125.0 270.9 6250.0 271.2 2500.0 273.1371 81250.0 274.6441 44375.0 274.8 44375.0 275.2605 48125.0 275.6 4375.0 276.04 19375.0 278.7167 5625.0 284.9 1875.0 285.3 2500.0 286.74 8125.0 286.9 8125.0 287.2333 7500.0 290.6 5000.0 291.075 35625.0 292.3 2500.0 292.8933 34375.0 293.5 1875.0 294.9625 120630.0 298.9286 4375.0 299.45 10625.0 306.903 50625.0 307.7 8750.0 308.1 2500.0 314.8677 220000.0 317.0748 239380.0 319.9 3750.0 334.9987 1291300.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000000ZZ PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6R-DiHETE (LMFA03060017) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 INCHIAUX=UVZBUUTTYHTDRR-NSEFZGNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000000ZZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000000ZZ SCANS=897 58.9 12500.0 59.3 2500.0 69.0 2083.3333 69.3 1666.6667 97.0 1666.6667 99.1 6250.0 113.3 1666.6667 115.0237 370000.0 129.0 16250.0 129.17 22083.0 136.82 4583.3333 137.1375 2916.6667 137.4 1666.6667 140.7 2500.0 141.1 5000.0 143.0 2083.3333 143.3 2916.6667 143.6 3750.0 144.9358 200830.0 152.8833 13750.0 153.4 2083.3333 156.7 1666.6667 158.7 2500.0 159.2 3750.0 160.8 3333.3333 163.0522 33750.0 164.8 3333.3333 165.3667 3333.3333 166.9167 2083.3333 170.8 3333.3333 176.8727 37917.0 178.7813 13333.0 179.1875 8333.3333 180.9 2083.3333 189.1841 60000.0 200.9778 4166.6667 202.9 19583.0 203.2364 5000.0 205.0 4583.3333 209.2 3750.0 214.8 2083.3333 216.8 4166.6667 217.0 2916.6667 217.2167 2083.3333 219.1799 95417.0 227.0 1666.6667 228.6 1666.6667 228.86 4583.3333 231.2 2500.0 232.9 2916.6667 240.775 5833.3333 243.1 1666.6667 245.0688 16250.0 246.6 2916.6667 246.8667 16667.0 248.75 9166.6667 250.1667 2500.0 250.9 3750.0 251.1 3750.0 252.9471 34167.0 254.5 2500.0 255.0657 36667.0 257.3 1666.6667 259.0 1666.6667 260.7583 6250.0 262.9533 8750.0 263.45 1666.6667 264.7 15417.0 266.94 31667.0 269.0875 32083.0 270.8 2916.6667 271.2 2916.6667 273.1694 240000.0 274.9697 62917.0 275.5 2916.6667 278.6 1666.6667 279.175 6666.6667 284.7 10000.0 285.3 2916.6667 286.859 26667.0 287.4 1666.6667 290.9632 62917.0 292.7824 35000.0 293.4 1666.6667 294.9188 123750.0 299.2308 23750.0 299.6 2500.0 306.92 55833.0 314.939 380830.0 317.1542 212080.0 319.6 3750.0 319.86 2500.0 320.175 2500.0 334.9504 1299600.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000100 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6S-DiHETE (LMFA03060018) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 INCHIAUX=UVZBUUTTYHTDRR-WAQVJNLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000100 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000100 SCANS=898 58.7417 7916.6667 59.2286 15000.0 70.8375 2916.6667 115.0368 870000.0 142.7 4166.6667 143.8125 9583.3333 144.075 3750.0 145.0 22083.0 158.84 7500.0 159.11 11250.0 159.4 2500.0 162.7 5416.6667 163.275 7500.0 176.9277 39167.0 189.275 13333.0 191.0 2083.3333 201.0619 26667.0 209.0 5833.3333 217.2444 20417.0 219.1074 190000.0 228.8 2500.0 229.1 2916.6667 241.0 3333.3333 244.625 5416.6667 246.7 5000.0 247.1619 12083.0 249.12 9166.6667 251.05 3750.0 252.9595 26250.0 253.3 2500.0 254.9929 5416.6667 255.265 6666.6667 260.6 2083.3333 261.0 2916.6667 262.9167 9583.3333 263.4 2500.0 264.7 2916.6667 264.9 3333.3333 266.7154 23750.0 267.2 2500.0 268.7421 21667.0 268.9 21667.0 269.23 31667.0 271.0571 11250.0 273.1487 154170.0 274.9076 60833.0 284.7 5416.6667 285.0 2916.6667 286.9344 23750.0 291.0588 45000.0 292.9 15000.0 293.1 3333.3333 294.9227 144580.0 299.1 2083.3333 306.975 54167.0 314.9205 387500.0 317.1972 83333.0 319.6 2083.3333 319.9 2083.3333 334.956 1290400.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000101 PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)5,6-DiHETrE (LMFA03050004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- INCHIAUX=GFNYAPAJUNPMGH-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000101 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000101 SCANS=902 112.8923 55000.0 115.1111 75000.0 144.9318 1530000.0 191.1673 331430.0 219.0742 76429.0 232.9125 116430.0 246.8937 16429.0 247.1567 19286.0 253.0673 50714.0 255.1063 310000.0 257.1216 242860.0 273.0945 70000.0 275.1725 151430.0 276.7222 13571.0 277.1512 106430.0 296.9084 162140.0 301.0904 205710.0 316.9599 292860.0 319.1804 2736400.0 335.1333 96429.0 337.163 8140000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000102 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-5-HEPE (LMFA03070027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ INCHIAUX=FTAGQROYQYQRHF-FCWZHQICSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000102 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000102 SCANS=903 58.8 14615.0 59.0 7692.3077 114.9575 391920.0 128.9 13462.0 140.7567 17308.0 141.0 8846.1538 141.155 8846.1538 149.175 10385.0 159.0 6153.8462 163.0813 13846.0 163.335 6538.4615 201.2386 115770.0 228.8769 15769.0 234.6965 48077.0 235.0955 8076.9231 245.1565 25385.0 249.0 22692.0 255.1059 203850.0 256.9741 69231.0 266.9332 175380.0 268.9765 79231.0 272.9839 35000.0 276.8702 223850.0 288.61 20769.0 289.0794 39231.0 296.9059 499620.0 299.0883 81923.0 316.9464 2931500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000103 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-HETE (LMFA03060084) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIAUX=KGIJOOYOSFUGPC-XTDASVJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000103 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000103 SCANS=904 58.6 9230.7692 58.9143 15385.0 59.3 3846.1538 70.6 3846.1538 114.9952 776920.0 128.9462 21538.0 129.2 4615.3846 141.0867 14615.0 155.2 3076.9231 177.1 8461.5385 177.325 4615.3846 203.1084 224620.0 205.34 10769.0 229.2667 3846.1538 235.2 3846.1538 236.85 36923.0 239.0167 6923.0769 245.2 3076.9231 247.0 13077.0 247.2625 4615.3846 249.3 3076.9231 250.781 24615.0 251.25 3846.1538 252.8462 36154.0 255.04 12308.0 257.1206 396150.0 258.9158 52308.0 268.96 28462.0 270.775 18462.0 271.1 6153.8462 271.3 6153.8462 275.0784 43846.0 278.9849 180770.0 290.9231 149230.0 298.8948 231540.0 301.1338 273080.0 304.1 6153.8462 317.4 5384.6154 319.0058 1749200.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000104 PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-HETrE (LMFA03050028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ INCHIAUX=LSADDRSUZRRBAN-SRMUOKRHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000104 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000104 SCANS=905 58.9375 16429.0 114.9932 865710.0 128.7 2857.1429 129.0 4285.7143 129.26 13571.0 134.9 2142.8571 195.0 4285.7143 205.1899 320000.0 230.7 2857.1429 231.4 2142.8571 232.8 3571.4286 233.2 2142.8571 235.1 2857.1429 237.125 2142.8571 237.3 2142.8571 238.6286 3571.4286 239.2 2857.1429 241.2 5000.0 245.0667 5714.2857 249.075 24286.0 249.46 4285.7143 250.725 2142.8571 253.081 41429.0 254.795 95000.0 257.4 2142.8571 259.1319 344290.0 260.6 4285.7143 260.9842 39286.0 261.7 2857.1429 264.9 4285.7143 270.8 4285.7143 271.2 2857.1429 273.0182 56429.0 276.9 12143.0 277.2435 22143.0 280.8887 135710.0 285.575 3571.4286 292.88 25714.0 293.2 2142.8571 300.9249 270000.0 303.1683 453570.0 321.0582 1397900.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000105 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-Oxo-ETE (LMFA03060011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIAUX=MEASLHGILYBXFO-XTDASVJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000105 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000105 SCANS=906 58.5 9285.7143 59.0352 99286.0 70.8 43571.0 71.1 24286.0 109.1645 79286.0 113.028 33571.0 122.9 12857.0 123.1625 10714.0 129.0211 296430.0 140.6 16429.0 141.1588 82857.0 149.005 75714.0 152.9529 265000.0 155.0556 56429.0 163.0563 219290.0 164.9 21429.0 166.9766 138570.0 175.1588 67143.0 177.1545 13571.0 178.8 10000.0 179.2857 20714.0 181.05 35000.0 203.1179 572140.0 205.0933 26429.0 229.2643 15714.0 234.9276 55000.0 239.0762 45714.0 241.1 4285.7143 245.1322 164290.0 248.9 7142.8571 255.0636 132140.0 257.0407 118570.0 266.8679 117860.0 268.9629 62857.0 273.1436 496430.0 276.9107 129290.0 288.6 9285.7143 289.015 40000.0 296.9014 364290.0 299.1831 191430.0 301.6 4285.7143 317.0242 2843600.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000106 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=epi-Lipoxin A4 (LMFA03040003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIAUX=IXAQOQZEOGMIQS-UZDWIPAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000106 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000106 SCANS=909 58.9118 31111.0 59.3 11111.0 82.8 4444.4444 95.14 8888.8889 99.032 65000.0 101.3 3333.3333 107.2667 7222.2222 112.9588 68333.0 114.9961 1925600.0 116.6714 5555.5556 117.0625 22222.0 121.0 3333.3333 125.0 7222.2222 129.1 3333.3333 132.6 5000.0 132.8 9444.4444 133.1 8888.8889 134.9625 309440.0 139.14 30000.0 143.032 137220.0 143.5956 56111.0 143.9 20556.0 144.0875 27222.0 145.2 6111.1111 149.4 7777.7778 154.8 6111.1111 156.925 12778.0 158.8 3888.8889 159.3 5000.0 161.0917 10000.0 163.0 33889.0 165.0516 50000.0 166.9538 23889.0 167.21 5000.0 169.0394 65556.0 170.78 11667.0 171.0 3888.8889 171.3 3333.3333 175.0048 41111.0 176.74 27778.0 177.2 3333.3333 179.3 16111.0 180.8 5000.0 181.1 7222.2222 183.0429 28333.0 186.6789 13333.0 187.3 4444.4444 189.1486 158890.0 190.8 6666.6667 192.9867 84444.0 199.0586 28333.0 201.3 7222.2222 203.0 8333.3333 205.1 3888.8889 206.974 83889.0 208.9026 462220.0 214.7 22222.0 215.1563 23889.0 217.12 672780.0 219.0689 128890.0 221.1 5555.5556 223.0 3333.3333 226.8828 153890.0 228.7 3888.8889 230.7 5555.5556 231.1133 8888.8889 233.1237 112220.0 235.1133 908890.0 237.3 3333.3333 242.9 3888.8889 243.24 3333.3333 245.2875 5000.0 246.9247 145560.0 248.9829 30556.0 251.0357 111110.0 253.1211 17222.0 261.025 22222.0 263.1 7222.2222 264.575 4444.4444 264.85 7222.2222 265.225 10556.0 265.8286 12222.0 266.2182 3888.8889 266.5 27222.0 267.1105 96111.0 268.8859 218890.0 271.1061 286110.0 279.275 8888.8889 282.9579 35556.0 286.7191 10556.0 287.0095 12222.0 287.2857 6666.6667 289.157 244440.0 290.9185 140560.0 293.4 5000.0 303.0 13333.0 307.1416 191110.0 308.625 11667.0 308.8 11667.0 309.1333 7222.2222 310.9126 94444.0 312.8 4444.4444 315.0595 95556.0 322.975 3888.8889 330.9071 90000.0 333.1967 102780.0 351.0673 547220.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000107 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-12-epi-LTB4 (LMFA03020014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=VNYSSYRCGWBHLG-CTOJTRLNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000107 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000107 SCANS=910 58.6 4230.7692 59.1625 10385.0 71.0471 10000.0 123.2333 10385.0 128.7286 11538.0 129.0136 18462.0 129.2636 5384.6154 150.9071 28462.0 152.9964 16154.0 156.6 6923.0769 157.0962 37692.0 160.99 5384.6154 162.9 3461.5385 167.0047 21923.0 176.9467 48846.0 180.6 3076.9231 180.9276 14231.0 181.3 3846.1538 195.0532 827690.0 202.75 7692.3077 203.2 20000.0 208.99 5769.2308 218.9 3076.9231 245.0625 13077.0 245.3 4230.7692 247.0412 9230.7692 248.9857 17308.0 250.8333 8461.5385 252.5 6923.0769 252.9197 42308.0 255.048 35769.0 260.6 2692.3077 260.8 5384.6154 264.7 3076.9231 265.0 3461.5385 266.6455 10000.0 267.125 31154.0 268.65 6923.0769 269.076 11538.0 270.8875 8461.5385 273.2169 74615.0 274.6 17308.0 275.0244 81538.0 278.9 8076.9231 286.65 13846.0 287.1654 31923.0 291.0211 43077.0 293.0304 46923.0 294.9123 101150.0 299.1205 26923.0 306.9027 51923.0 310.9 2692.3077 314.9822 242690.0 317.1401 505380.0 335.0783 2002700.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000108 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-LTB4 (LMFA03020013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-UKNWISKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000108 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000108 SCANS=911 59.0 17857.0 123.0 13571.0 123.19 6428.5714 128.7 12143.0 129.1583 44286.0 151.1069 43571.0 152.9357 32857.0 157.0312 110000.0 167.0037 40000.0 176.9267 59286.0 177.4 7142.8571 179.0 9285.7143 181.15 50000.0 195.0669 1600700.0 203.0667 51429.0 204.78 9285.7143 205.0 5714.2857 245.0824 23571.0 249.03 7857.1429 253.0857 10714.0 255.2129 44286.0 267.07 26429.0 268.7 6428.5714 269.3 6428.5714 273.1718 147860.0 275.0346 71429.0 275.8 5000.0 286.8 11429.0 291.0235 43571.0 292.7667 12857.0 293.2 28571.0 294.9083 127860.0 298.8 8571.4286 299.1476 32857.0 306.7 12857.0 306.9 25000.0 307.1 8571.4286 307.3 7857.1429 314.967 204290.0 317.1364 940710.0 335.1038 3187100.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000109 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(8)-EpDPE (LMFA04000034) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=OHYKIJBTVXMLKX-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000109 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000109 SCANS=912 66.9286 3684.2105 67.3 3684.2105 68.8 4736.8421 69.1 2105.2632 80.7333 2105.2632 81.0667 8947.3684 81.3 10000.0 83.3 1578.9474 92.725 1578.9474 93.1 3157.8947 94.8 3684.2105 95.0 4210.5263 96.9 2105.2632 106.7 4210.5263 107.0 2631.5789 107.2 4210.5263 108.997 160530.0 110.8 1578.9474 112.7 20000.0 113.0436 57895.0 120.7 3157.8947 121.0 1578.9474 121.2417 6315.7895 122.8 1578.9474 123.3 1578.9474 132.6 1578.9474 133.3 1578.9474 135.1 65789.0 140.7167 35789.0 140.9 35789.0 141.186 62105.0 143.2 1578.9474 148.7833 2631.5789 149.06 4210.5263 156.9 1578.9474 161.2 2631.5789 175.15 3157.8947 182.8 2105.2632 187.2 2631.5789 187.4 2631.5789 189.1281 170530.0 201.086 32632.0 206.7 1578.9474 221.0 1578.9474 226.8 10000.0 226.9857 7894.7368 227.4 2105.2632 229.1 2631.5789 230.2 1578.9474 242.84 8421.0526 243.3 3684.2105 245.1739 35263.0 246.9 1578.9474 247.3 1578.9474 252.4 1578.9474 253.0 1578.9474 254.9 2631.5789 255.13 5263.1579 256.8182 10526.0 257.1833 18947.0 258.9 2105.2632 260.6625 4736.8421 262.5 1578.9474 262.7 1578.9474 262.9167 4210.5263 266.5 2105.2632 266.9 3157.8947 270.625 3684.2105 270.9 3684.2105 271.2 1578.9474 272.6833 4210.5263 273.0167 13684.0 274.3 1578.9474 274.6 4210.5263 274.9 13158.0 275.15 5789.4737 277.12 6842.1053 278.52 5789.4737 278.9333 2105.2632 279.2 3157.8947 281.1341 70000.0 282.5 4736.8421 282.9 25789.0 283.19 47895.0 287.2 3157.8947 291.6 1578.9474 292.9364 8947.3684 294.6 3157.8947 294.9 10526.0 295.1273 12632.0 298.9087 15789.0 299.2769 43684.0 299.5 6315.7895 302.9776 211050.0 315.0364 44737.0 322.965 354740.0 325.0125 5789.4737 325.5 11579.0 342.9178 1156800.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010A PEPMASS=397.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(RS)-ST-delta8-11-dihomo-IsoF (LMFA04020530) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1O[C@H]([C@@H](O)/C=C/C(O)CCCCCC(=O)O)C[C@H]1O INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 INCHIAUX=OXIFGZALHQXSGG-NBABMVQXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010A SCANS=913 58.9667 73214.0 112.9047 49286.0 140.8125 246430.0 142.975 50000.0 148.9761 51429.0 156.8609 27500.0 165.1 6785.7143 169.2 11429.0 180.9727 43929.0 182.9807 64643.0 189.0176 103930.0 193.0417 77857.0 195.0519 36786.0 201.0365 177500.0 209.0475 152140.0 211.0054 187500.0 216.9067 22500.0 218.8444 8928.5714 219.1 13214.0 220.9531 17143.0 227.1464 68214.0 229.0878 39643.0 230.9674 30000.0 232.9098 941790.0 234.9312 8928.5714 237.1629 53571.0 245.06 245360.0 248.7 6428.5714 249.0273 10714.0 252.7 4285.7143 254.5714 5357.1429 254.9 16786.0 255.1 21071.0 265.0 3571.4286 268.9 8214.2857 271.2 3928.5714 272.9 22500.0 273.2214 15000.0 281.0133 9285.7143 292.9357 21786.0 299.1807 63214.0 316.9923 21429.0 337.0588 18929.0 343.2302 51429.0 356.8222 16071.0 361.2133 63929.0 377.2 3571.4286 379.2144 110710.0 397.2317 2445000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010B PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,17-DiHDPA (LMFA04030019) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=JUBMLVBCKBUAQW-STWMVWSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010B SCANS=914 110.9 4545.4545 118.8 3636.3636 119.0333 15455.0 122.6167 5454.5455 122.9 7272.7273 143.0359 218180.0 143.7 1818.1818 145.0 1818.1818 147.3 2727.2727 154.8 1818.1818 155.0 6363.6364 156.6 1818.1818 156.9 7272.7273 172.9 2727.2727 176.925 8181.8182 179.3 1818.1818 182.4 1818.1818 182.8 14545.0 183.0 16364.0 183.3 9090.9091 186.7 12727.0 187.075 2727.2727 187.7286 5454.5455 189.0 3636.3636 197.0 1818.1818 199.0548 132730.0 201.112 41818.0 201.4 10909.0 202.5 1818.1818 202.8 5454.5455 205.1 1818.1818 205.7 2727.2727 206.9 3636.3636 216.9 9090.9091 217.3 5454.5455 218.7 4545.4545 218.9833 4545.4545 223.05 6363.6364 226.9 4545.4545 228.7 15455.0 228.9167 5454.5455 229.3 10000.0 230.8 3636.3636 231.0 1818.1818 234.6 1818.1818 240.7 1818.1818 244.8731 43636.0 245.1917 39091.0 246.8 8181.8182 247.0 5454.5455 247.2 3636.3636 247.5 5454.5455 248.875 4545.4545 249.35 9090.9091 251.2 1818.1818 252.7 1818.1818 253.2 1818.1818 254.9 2727.2727 255.2 3636.3636 256.85 4545.4545 257.125 3636.3636 258.7 1818.1818 259.9 1818.1818 260.6 1818.1818 263.1247 198180.0 264.9 5454.5455 265.3167 6363.6364 266.8 9090.9091 267.2 1818.1818 270.675 2727.2727 273.05 24545.0 273.6 2727.2727 273.8 9090.9091 273.96 14545.0 274.375 9090.9091 274.9 1818.1818 276.8 2727.2727 278.475 4545.4545 278.9667 3636.3636 279.2 4545.4545 281.0451 141820.0 285.1 2727.2727 290.7 10000.0 290.9 2727.2727 291.3 4545.4545 291.7 1818.1818 292.1 2727.2727 292.7937 26364.0 293.2 6363.6364 294.7727 22727.0 295.1 6363.6364 298.8833 8181.8182 299.3 5454.5455 300.725 44545.0 301.1445 53636.0 302.925 2727.2727 304.7 1818.1818 312.9306 46364.0 316.8 1818.1818 317.16 13636.0 320.9667 142730.0 321.5 3636.3636 324.8 45455.0 325.0 27273.0 328.85 3636.3636 332.5 2727.2727 332.8 16364.0 333.3 1818.1818 340.9297 265450.0 342.8 16364.0 343.0 22727.0 343.3229 23636.0 360.9527 471820.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010C PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,8-DiHDPE (LMFA04000039) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=DPZIOENSPXELQY-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010C SCANS=915 72.73 4090.9091 72.9692 12273.0 97.0 3181.8182 108.8 12273.0 109.0952 32727.0 113.1057 89545.0 127.0163 155910.0 141.0016 93636.0 152.5 4090.9091 152.9 8636.3636 153.15 14091.0 171.0645 275000.0 175.0 3181.8182 185.2 2727.2727 186.8 4090.9091 189.1225 186820.0 201.24 10455.0 203.0 7272.7273 216.7 3181.8182 217.1 5000.0 217.4 3181.8182 219.0929 22727.0 229.025 6818.1818 229.7 3636.3636 243.0 6363.6364 244.8 6363.6364 245.2667 12727.0 260.7 3181.8182 261.025 4545.4545 272.9 4090.9091 273.1571 5909.0909 279.0875 3636.3636 281.1462 136360.0 290.8 12727.0 291.1 17273.0 292.79 8636.3636 293.1111 9090.9091 294.8808 20000.0 297.04 5909.0909 299.208 82727.0 300.9722 73182.0 311.0 7272.7273 312.9057 19091.0 315.0 3181.8182 316.9524 14091.0 320.9358 121820.0 324.8 4090.9091 325.225 22727.0 333.1167 7727.2727 340.9487 368640.0 343.2354 173180.0 361.0939 2042300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010D PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-7-HDoHE (LMFA04000025) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIAUX=OZXAIGIRPOOJTI-XJAVJPOHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010D SCANS=916 58.775 4000.0 92.9 3000.0 93.3 4000.0 95.0 3000.0 95.2 3000.0 96.7 4000.0 97.2 11000.0 113.012 86000.0 121.1636 18000.0 131.1 4000.0 133.1 4000.0 133.325 3000.0 135.0 6000.0 135.4 4000.0 136.6 3000.0 140.9696 719000.0 144.7 3000.0 147.0 18000.0 147.2 6000.0 147.4 6000.0 148.9 11000.0 149.2 5000.0 156.7667 8000.0 157.0 3000.0 162.6 3000.0 163.0 5000.0 163.23 11000.0 169.4 4000.0 172.8667 7000.0 174.8 6000.0 175.4 9000.0 176.875 4000.0 177.2 3000.0 186.9 6000.0 189.0273 57000.0 189.5 10000.0 201.0919 337000.0 203.3 4000.0 206.8 3000.0 227.1192 120000.0 229.0 7000.0 229.8 4000.0 230.2 4000.0 245.1429 90000.0 247.175 3000.0 247.4 4000.0 252.9 3000.0 254.6 4000.0 254.9 5000.0 256.675 3000.0 257.0 6000.0 260.675 3000.0 261.2 4000.0 263.08 21000.0 264.6625 10000.0 266.975 3000.0 270.9 3000.0 272.7 4000.0 273.3 5000.0 274.97 25000.0 277.05 4000.0 279.1 3000.0 281.1254 753000.0 282.7643 14000.0 283.07 7000.0 292.9 16000.0 294.9437 13000.0 295.2308 7000.0 299.1808 99000.0 302.9393 276000.0 314.4 16000.0 314.95 36000.0 315.1833 6000.0 322.8977 395000.0 325.1731 71000.0 325.5 6000.0 328.2 3000.0 342.9734 1497000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010E PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8(9)-EpETE (LMFA03000001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=YKIOHMXLFWMWKD-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010E SCANS=917 58.9 7586.2069 69.0686 48621.0 94.7214 7241.3793 116.7278 12069.0 117.0909 24138.0 121.0943 26897.0 122.9895 65862.0 127.0451 55172.0 134.8 4137.931 135.3 3793.1034 138.9974 36897.0 140.7321 23793.0 140.985 8620.6897 149.0123 137590.0 155.0297 88966.0 160.6833 10690.0 160.9 4482.7586 161.2269 19655.0 167.0362 150690.0 177.0629 37241.0 190.2 11379.0 200.9 8965.5172 201.3 25517.0 218.8 34138.0 218.968 16207.0 219.3387 12414.0 229.1731 14828.0 234.9737 76207.0 248.6417 22759.0 251.0071 8620.6897 255.1452 108970.0 256.9241 67586.0 266.9509 183790.0 268.9108 80000.0 273.1291 67931.0 276.9142 185520.0 288.9833 65517.0 296.9318 469310.0 299.05 43448.0 316.929 2656600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010F PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE (LMFA03080003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- INCHIAUX=DBWQSCSXHFNTMO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010F SCANS=918 68.8844 130000.0 69.2789 16250.0 92.925 3750.0 111.0 5000.0 113.2667 10000.0 123.0 188750.0 127.015 132500.0 136.72 12500.0 137.1 3750.0 138.6091 86250.0 138.9333 31250.0 139.2333 18750.0 140.7 3750.0 141.2 3750.0 148.8 22500.0 149.25 10000.0 150.8308 155000.0 151.225 63750.0 154.9746 303750.0 163.0783 67500.0 166.9921 348750.0 167.7 7500.0 168.175 23750.0 169.1667 5000.0 177.0 5000.0 177.4 3750.0 178.9479 263750.0 191.02 18750.0 191.9 3750.0 193.0 5000.0 202.8 13750.0 203.1833 32500.0 219.0 5000.0 219.2 3750.0 220.7375 6250.0 221.2 11250.0 229.0 11250.0 229.2167 6250.0 230.7 12500.0 236.5 8750.0 237.1 5000.0 238.9 6250.0 240.7 5000.0 240.9 3750.0 244.9 3750.0 249.15 3750.0 251.0 20000.0 252.55 13750.0 253.1273 15000.0 254.9 5000.0 257.2635 257500.0 258.9 8750.0 259.125 7500.0 268.8333 27500.0 270.75 11250.0 271.05 17500.0 275.1513 157500.0 278.9333 188750.0 290.9136 197500.0 291.5 5000.0 298.894 192500.0 301.1261 213750.0 303.7 15000.0 319.0254 1742500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010G PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8S,15S-DiHETE (LMFA03060050) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIAUX=NNPWRKSGORGTIM-HCCKYKKOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010G SCANS=919 113.2421 10000.0 122.85 27500.0 123.3 5625.0 126.6 13125.0 127.032 45625.0 139.24 3750.0 155.0415 140000.0 163.12 25625.0 168.6333 6250.0 168.9 4375.0 169.2 2500.0 171.1087 30000.0 173.0333 5625.0 173.3167 8750.0 176.55 5625.0 177.0429 25625.0 178.8 6250.0 179.2071 13125.0 191.0149 51250.0 192.9 7500.0 194.9 5000.0 195.1778 3750.0 196.7 3125.0 197.1882 13750.0 199.0 2500.0 201.2778 5000.0 203.2 4375.0 204.9333 5000.0 207.1 3750.0 208.0 18750.0 208.2 9375.0 208.4 5000.0 209.1 2500.0 217.1462 46875.0 219.02 5000.0 221.0759 115630.0 228.65 7500.0 235.0458 303130.0 236.8 2500.0 239.0 2500.0 246.7 5625.0 247.0 8750.0 248.8 5625.0 249.0 3750.0 250.7 2500.0 251.0667 5625.0 252.855 52500.0 255.0286 35625.0 255.48 5000.0 260.6167 6875.0 264.6 6875.0 265.1833 4375.0 266.6 5000.0 266.825 8125.0 267.1 8750.0 268.7 5000.0 268.925 3750.0 270.96 8125.0 273.1617 151880.0 274.7949 62500.0 275.7 3125.0 276.0 2500.0 278.9 9375.0 285.3 3125.0 286.8231 26875.0 289.0 2500.0 291.0803 133750.0 292.9393 37500.0 293.8 2500.0 294.877 136880.0 298.7 4375.0 299.0125 8750.0 299.36 4375.0 307.0114 51250.0 314.9731 230000.0 317.1551 390630.0 335.0343 1496900.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010H PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,9-DiHETE (LMFA03060076) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=NXFSSCYFERVGJQ-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010H SCANS=920 122.935 15484.0 127.0474 80323.0 140.982 83226.0 149.05 60645.0 154.9992 120970.0 156.9324 21613.0 167.068 38065.0 176.8611 31290.0 179.3 14194.0 185.0132 477420.0 219.0 6774.1935 246.8631 31290.0 248.864 25484.0 252.5 10323.0 252.6778 16452.0 253.1842 12258.0 255.1152 131290.0 264.8524 21613.0 266.959 65161.0 268.9561 52258.0 271.1929 4838.7097 273.0407 53548.0 274.8629 131610.0 286.9351 50323.0 290.6192 46129.0 290.8 29677.0 291.0507 29677.0 292.7909 24516.0 294.942 250320.0 299.2116 75806.0 306.8897 90645.0 314.9241 534190.0 317.2007 363230.0 335.0259 3017400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010I PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-DiHETrE (LMFA03050006) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- INCHIAUX=DCJBINATHQHPKO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010I SCANS=921 113.0136 56429.0 127.0637 275710.0 140.9476 197140.0 154.98 253570.0 166.7 23571.0 166.9 44286.0 167.2692 12857.0 185.0226 985000.0 208.9783 84286.0 232.8737 110000.0 252.8136 37857.0 253.1 19286.0 255.1574 297140.0 257.1256 242860.0 275.1814 170000.0 276.8754 120000.0 296.8258 132860.0 301.1669 364290.0 316.9042 262860.0 319.1596 1710000.0 337.1656 7996400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010J PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-HETrE (LMFA03050030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C=C\C(O)CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ INCHIAUX=SKIQVURLERJJCK-SFULQBOPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010J SCANS=922 156.9896 1023300.0 163.1167 397780.0 170.925 6111.1111 205.0143 7777.7778 205.4 3888.8889 215.1 3333.3333 232.8571 12222.0 239.1571 19444.0 240.8 8888.8889 241.0667 18889.0 252.9813 60556.0 254.8887 57222.0 259.2156 121670.0 260.9542 46667.0 264.9 5555.5556 273.0115 65000.0 277.1294 27778.0 278.0 3333.3333 280.9524 156670.0 292.7852 26667.0 293.0875 7777.7778 300.9705 330000.0 303.1841 1898300.0 321.0821 2330600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010K PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-epi-8-F3t-IsoP (LMFA03110359) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=KNYRCWXIALLYKC-VFLINEEXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010K SCANS=923 112.9773 8800.0 126.9657 30800.0 127.3 7200.0 154.9639 66000.0 176.8805 34400.0 179.0609 36000.0 208.8988 476800.0 217.002 29600.0 226.9083 134400.0 246.9155 104000.0 248.8 18000.0 249.1 31600.0 252.9887 42400.0 261.0868 29600.0 266.9085 74800.0 268.8722 226000.0 271.0781 96400.0 286.7 12800.0 287.0708 43600.0 289.1114 141600.0 290.8271 88000.0 297.1567 192400.0 307.1129 321600.0 309.0273 15200.0 311.031 37600.0 315.1292 301600.0 330.8645 41600.0 333.1343 758000.0 351.1423 3807600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010L PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-F3t-IsoP (LMFA03110355) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=KNYRCWXIALLYKC-FDZRAGPDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010L SCANS=924 112.7 27308.0 113.1182 13846.0 127.06 46154.0 154.8963 92692.0 159.4 5000.0 176.9216 40385.0 178.78 12692.0 207.0455 21538.0 208.8831 445770.0 216.97 36538.0 226.8959 133850.0 246.9308 100770.0 253.1069 71538.0 261.1092 45769.0 266.9512 59615.0 268.9005 230770.0 271.2429 93846.0 286.9333 45000.0 289.1068 129620.0 290.9193 92308.0 297.1643 200000.0 307.1416 341150.0 308.8562 12692.0 309.1 5384.6154 310.9162 27692.0 315.1348 310380.0 330.8954 33846.0 333.1534 794620.0 351.145 3756500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010M PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HDoHE (LMFA04000026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ INCHIAUX=ZHBVYDMSPDDAKE-VTIZNUJUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010M SCANS=925 56.9 4545.4545 57.3 3636.3636 67.0 2727.2727 68.8 2727.2727 70.8 1818.1818 80.8 16364.0 94.8 3636.3636 95.0875 7272.7273 95.3 2727.2727 106.775 15455.0 107.2167 6363.6364 107.8 2727.2727 109.1187 303640.0 111.2 2727.2727 119.0 2727.2727 120.9 2727.2727 121.2 1818.1818 124.8 1818.1818 125.0 5454.5455 135.0815 136360.0 149.1 9090.9091 151.3 3636.3636 172.8 2727.2727 187.3 2727.2727 189.0935 396360.0 201.1 1818.1818 214.8 1818.1818 216.8375 6363.6364 227.0 4545.4545 228.5 4545.4545 235.5 1818.1818 238.8 2727.2727 242.6 3636.3636 243.0316 23636.0 243.4625 7272.7273 245.5 1818.1818 254.8 7272.7273 256.7 5454.5455 257.2 8181.8182 258.7 1818.1818 261.0 3636.3636 262.6 10000.0 262.95 6363.6364 263.2 5454.5455 266.4 2727.2727 267.0 1818.1818 272.6 3636.3636 274.8 5454.5455 275.25 3636.3636 277.3 3636.3636 279.0 3636.3636 279.2 3636.3636 280.8 4545.4545 281.1333 15455.0 281.4 3636.3636 282.9484 50000.0 287.2 2727.2727 294.9 35455.0 299.0364 40909.0 303.0067 251820.0 314.6083 17273.0 315.025 30909.0 315.3 5454.5455 322.9331 409090.0 327.6 2727.2727 342.9264 1192700.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010N PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HEPE (LMFA03070028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ INCHIAUX=WLOUCHKFBGGNEB-GXIKJMEPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010N SCANS=926 109.0 4230.7692 111.4 2692.3077 117.0 4615.3846 123.1 2692.3077 127.0358 46923.0 127.4 5000.0 140.7154 8461.5385 141.1 6538.4615 142.8437 17692.0 154.9987 480000.0 161.0954 205770.0 162.7167 19231.0 162.9583 21538.0 163.4 5000.0 169.3 4230.7692 170.7 2692.3077 171.0 9230.7692 171.23 2692.3077 189.23 2692.3077 190.1083 22692.0 201.0333 35769.0 201.3857 4615.3846 217.4 2692.3077 219.2 4615.3846 220.7643 8076.9231 228.9429 5000.0 234.9368 54615.0 241.0429 5384.6154 248.8692 21154.0 251.2 4230.7692 255.1276 250000.0 256.8862 74615.0 261.2 3461.5385 266.8988 106540.0 268.6158 12692.0 269.0025 51538.0 273.1063 105380.0 277.0098 139620.0 289.0091 55000.0 296.9104 370380.0 299.1363 123460.0 302.1056 10769.0 316.9371 1861900.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010O PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-HETE (LMFA03060086) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ INCHIAUX=NLUNAYAEIJYXRB-HEJOTXCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010O SCANS=927 110.8375 7692.3077 111.4 3076.9231 127.0062 36923.0 127.3 6153.8462 141.2 3846.1538 151.1 3076.9231 154.9367 826920.0 163.1033 299230.0 165.2 3076.9231 171.5 3846.1538 180.8 3846.1538 191.2 3846.1538 192.3833 5384.6154 193.2 3846.1538 203.1855 75385.0 219.3 3076.9231 221.0 4615.3846 228.9 4615.3846 229.3 3076.9231 236.6 26154.0 237.1 10000.0 238.78 14615.0 243.1 3076.9231 248.7167 3846.1538 250.9182 6923.0769 251.3 4615.3846 252.85 18462.0 253.2 4615.3846 254.7 3846.1538 257.1231 381540.0 259.0258 56154.0 268.7 11538.0 269.0 5384.6154 269.17 5384.6154 271.0778 25385.0 275.1797 162310.0 278.8967 165380.0 282.8 3076.9231 290.9632 221540.0 298.9327 241540.0 301.1234 430000.0 303.9 5384.6154 318.9987 1746200.0 319.8667 3076.9231 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010P PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGE1 (LMFA03110002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-JCPCGATGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010P SCANS=928 176.9357 66923.0 210.8643 146920.0 221.0195 96923.0 235.0782 1804200.0 248.9187 70385.0 268.7949 53846.0 270.9256 216540.0 273.1333 605770.0 292.9039 142690.0 317.1645 5470400.0 332.9691 64615.0 335.167 938850.0 352.9714 248080.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010Q PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGE2 (LMFA03110003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-CLQOMRTCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010Q SCANS=929 112.875 45806.0 163.1694 28065.0 174.2091 20968.0 175.0497 87742.0 177.0321 15161.0 189.0997 1008400.0 206.1212 20000.0 207.0007 129030.0 208.9218 524190.0 216.9981 111610.0 219.0713 68387.0 220.9871 38065.0 226.9342 171610.0 230.9529 24194.0 233.0787 677100.0 235.0301 145810.0 246.979 195160.0 250.9154 52903.0 266.9208 119030.0 268.8911 244840.0 271.1171 4447100.0 286.9467 48710.0 289.1481 113230.0 290.8937 136450.0 297.1296 37742.0 310.967 65161.0 315.118 2302600.0 330.9313 74839.0 333.1197 1741600.0 351.0327 222900.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010R PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-epoxystearic acid (LMFA02000326) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) INCHIAUX=IMYZYCNQZDBZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010R SCANS=930 155.1554 75000.0 171.0985 159170.0 228.8595 57500.0 236.725 18333.0 237.2 5000.0 240.7083 16667.0 241.2 19167.0 246.8 5833.3333 248.5 6666.6667 248.8 13333.0 249.15 8333.3333 253.0 10000.0 253.2 10833.0 253.4 5833.3333 256.9719 175000.0 261.1375 19167.0 261.4 10000.0 264.6 7500.0 264.9308 21667.0 265.2 6666.6667 268.9484 65833.0 276.9078 245000.0 279.1903 841670.0 280.5 5833.3333 281.2267 11667.0 295.1731 68333.0 297.1069 3076700.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010S PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(10)-EpOME (LMFA02000037) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- INCHIAUX=FBUKMFOXMZRGRB-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010S SCANS=931 122.7417 10000.0 123.1263 17241.0 171.0354 691030.0 179.0 7931.0345 183.1029 30000.0 195.1345 16552.0 213.1756 47586.0 216.9054 16897.0 226.9692 22414.0 228.9155 112070.0 233.1793 17586.0 234.8988 48621.0 244.75 38276.0 246.9 28966.0 247.1346 47931.0 251.1476 16897.0 254.9573 95517.0 266.9975 188620.0 274.9513 180000.0 277.1488 1311000.0 295.0602 2241000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010T PEPMASS=297.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-EpODE (LMFA02000015) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C1/O[C@H]1CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 INCHIAUX=LVVCDOSOKGYQFY-KKJXIILJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010T SCANS=932 121.1075 237390.0 171.0482 858700.0 177.2778 19565.0 183.061 53913.0 185.0978 53478.0 192.8 12174.0 193.1 19130.0 193.3 6521.7391 204.9 7826.087 210.9581 29565.0 221.0789 17391.0 223.0172 37826.0 225.1643 6521.7391 231.1837 107390.0 233.0167 30870.0 235.1356 127390.0 242.8313 5652.1739 243.1542 24783.0 244.8882 47391.0 249.0966 64348.0 252.9265 147390.0 257.1 4782.6087 265.0078 88696.0 272.9137 293910.0 275.1373 1020900.0 293.0923 2732600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010U PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10,13-TriHODE (LMFA02000483) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=ADHVWICOFLYDST-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010U SCANS=933 59.2 4800.0 84.8909 38000.0 136.8343 39600.0 137.2 20800.0 155.1067 20800.0 171.0538 1511600.0 184.9 10800.0 190.76 7600.0 200.0067 20400.0 201.0462 119600.0 202.7556 20000.0 203.0 8800.0 220.8 4400.0 221.0 5600.0 221.3 4400.0 222.8462 17200.0 227.1438 20000.0 239.0931 120800.0 243.0102 81200.0 244.8696 69200.0 247.2043 17600.0 257.0 6000.0 266.9297 60400.0 286.7 4000.0 287.0905 9200.0 291.1419 187600.0 306.91 37200.0 309.1435 74000.0 327.1845 2678000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010V PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,12,13-TriHOME (LMFA02000014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MDIUMSLCYIJBQC-MVFSOIOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010V SCANS=934 171.0882 176000.0 211.0778 1418500.0 229.0766 2072500.0 246.8516 61500.0 268.8855 89500.0 293.2012 240000.0 308.9619 60500.0 311.1561 291500.0 329.1895 7270500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010W PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 INCHIAUX=KFINXCASWPGHEW-YQFBSDGMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010W SCANS=935 119.0569 42000.0 134.9667 64000.0 137.0767 662800.0 171.0432 4383200.0 185.112 23200.0 199.0682 12800.0 201.0863 1304800.0 213.0279 281200.0 242.9326 56400.0 244.9275 86800.0 266.9582 69600.0 273.1438 98800.0 286.9692 26000.0 291.1306 153600.0 306.9085 37200.0 309.0745 132000.0 327.1445 450400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010X PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 INCHIAUX=JHGVFGJXFVIYSM-BSHMHQBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010X SCANS=936 112.8704 58000.0 171.0896 434000.0 201.0812 1014500.0 246.8909 36500.0 268.9514 120500.0 275.1432 286000.0 288.8971 63500.0 293.16 491000.0 308.9982 110000.0 311.1724 574500.0 329.1594 7145500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010Y PEPMASS=313.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-DiHOME (LMFA02000229) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- INCHIAUX=XEBKSQSGNGRGDW-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010Y SCANS=937 58.8333 7812.5 59.1212 24219.0 142.8147 103910.0 154.9173 28125.0 164.9761 29531.0 171.0313 139060.0 183.0567 32344.0 186.9314 69063.0 188.9079 25625.0 199.0932 46250.0 201.066 2680300.0 209.0071 47969.0 218.9268 20625.0 229.0062 47500.0 230.9091 182030.0 233.0205 28906.0 244.9212 52969.0 248.981 30000.0 250.9447 24531.0 252.9372 128750.0 264.9206 42813.0 272.914 210630.0 277.1754 626090.0 284.9558 22656.0 292.9588 196250.0 295.1689 609380.0 311.2192 52344.0 313.167 2650600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000010Z PEPMASS=315.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=threo-9,10-Dihydroxystearic acid (LMFA01050527) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 INCHIAUX=VACHUYIREGFMSP-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000010Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000010Z SCANS=938 58.9838 1951700.0 68.9565 39206.0 112.7 15873.0 112.8831 21746.0 113.1 6825.3968 125.027 38571.0 127.0455 218730.0 136.8808 6666.6667 138.9912 53492.0 141.0399 365400.0 143.02 142540.0 145.1218 59048.0 146.876 13810.0 152.7825 20159.0 155.0422 157140.0 157.0341 139680.0 158.8 8888.8889 165.0032 26190.0 166.89 20635.0 169.0289 61270.0 171.0528 423020.0 172.8882 29365.0 178.8678 40000.0 182.9432 28095.0 187.0464 22540.0 188.982 324130.0 190.9454 43016.0 199.0094 27619.0 201.0668 172860.0 206.8912 37302.0 211.0307 47143.0 214.9139 24444.0 216.9531 22222.0 226.9788 44444.0 228.9283 76667.0 230.9964 17619.0 232.9218 51587.0 234.9574 53175.0 239.2613 53651.0 244.9843 29841.0 246.6338 9206.3492 246.9787 31587.0 247.2 5396.8254 251.1835 43175.0 253.2392 19206.0 255.0114 82063.0 264.9796 26190.0 266.9449 163330.0 269.1763 20952.0 274.9598 69206.0 277.0814 18095.0 279.1339 262700.0 283.1083 20159.0 295.0332 187780.0 297.1962 816510.0 311.2298 41905.0 313.1986 470160.0 315.1734 1490500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000110 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MKYUCBXUUSZMQB-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000110 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000110 SCANS=939 112.8875 18500.0 155.175 19000.0 171.0104 108000.0 183.1044 24000.0 184.9906 49000.0 192.9214 19000.0 197.1 9500.0 209.0604 75000.0 211.0927 962500.0 221.0704 256000.0 222.87 21000.0 227.0889 35000.0 229.0744 1452500.0 239.0643 356500.0 242.76 40500.0 243.1 18500.0 245.151 72000.0 247.1 31000.0 247.3833 43500.0 256.8 9000.0 257.8 6000.0 266.9019 61000.0 273.0143 15000.0 273.4286 6000.0 286.8 11000.0 291.0946 655000.0 306.9483 51000.0 309.0757 207000.0 327.1634 3404000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000111 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-9-HEPE (LMFA03070029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ INCHIAUX=OXOPDAZWPWFJEW-IMCWFPBLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000111 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000111 SCANS=940 69.0177 82500.0 92.9 3333.3333 95.0545 27500.0 120.6 6250.0 121.1793 23750.0 123.0007 158330.0 135.2 3750.0 139.0167 94583.0 140.9 3750.0 143.1316 11667.0 147.0 7083.3333 149.0516 357920.0 166.9875 438330.0 167.9455 27500.0 168.3857 5000.0 177.1264 112500.0 178.8 2916.6667 201.1515 53750.0 219.0431 37500.0 228.7583 7500.0 229.2125 2916.6667 231.1 3750.0 234.9818 53333.0 247.2 2916.6667 248.96 17917.0 253.2 4583.3333 255.1552 178330.0 256.9183 46667.0 257.3 6250.0 267.0 89583.0 268.9277 62500.0 272.9 30833.0 273.2846 28750.0 276.9021 152920.0 289.0143 40833.0 296.9439 352920.0 299.1016 55417.0 316.9511 1940000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000112 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HETE (LMFA03060089) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ INCHIAUX=KATOYYZUTNAWSA-OIZRIKEUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000112 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000112 SCANS=941 58.9 5555.5556 68.6 10000.0 69.0333 48889.0 93.0 5555.5556 113.25 3333.3333 123.0322 127780.0 124.9 2222.2222 127.0889 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288.9 4444.4444 291.0534 175560.0 298.911 248890.0 301.24 113330.0 303.9 3333.3333 318.9988 1661100.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000113 PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HODE (LMFA02000151) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIAUX=NPDSHTNEKLQQIJ-ZJHFMPGASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000113 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000113 SCANS=942 123.1667 36552.0 171.0339 1292400.0 228.9144 106210.0 234.9927 57586.0 246.8824 49655.0 251.0173 52069.0 254.9161 91379.0 266.9915 191030.0 274.9241 185170.0 277.1586 3292800.0 295.1297 4429000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000114 PEPMASS=364.3024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF2alpha-VI-d11 (LMFA03110364) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=RZCPXIZGLPAGEV-JVUJZTPFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000114 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000114 SCANS=943 114.9353 38889.0 189.74 56667.0 190.9 7777.7778 229.9409 37778.0 230.2615 24444.0 257.975 34444.0 258.44 6666.6667 261.6474 30000.0 261.955 60000.0 266.1964 71111.0 273.9 12222.0 284.2874 237780.0 302.2147 258890.0 304.7591 66667.0 310.2426 97778.0 320.2673 716670.0 327.0 11111.0 327.45 8888.8889 328.1725 366670.0 346.213 534440.0 364.2657 1880000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000115 PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S-HOTrE (LMFA02000024) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1 INCHIAUX=RIGGEAZDTKMXSI-MEBVTJQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000115 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000115 SCANS=945 121.0837 159130.0 171.0455 568260.0 177.0167 12609.0 177.3 3478.2609 184.9643 28261.0 190.9 2608.6957 192.14 13478.0 192.8958 17826.0 193.1 8695.6522 193.4 7391.3043 205.0 6956.5217 206.7 3478.2609 206.9 6086.9565 210.8281 26957.0 224.725 10000.0 225.3 3043.4783 226.72 7391.3043 227.2 3478.2609 228.96 6521.7391 229.3 2608.6957 230.87 13913.0 231.155 15217.0 231.4 8260.8696 232.9135 32609.0 234.9 3478.2609 235.1909 15217.0 236.8 4347.8261 242.8636 14783.0 244.9812 68696.0 248.5333 9130.4348 249.0867 69565.0 250.9267 10000.0 252.9717 176520.0 264.9265 97826.0 272.9488 354780.0 275.14 735220.0 293.0314 1803000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000116 PEPMASS=307.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-L1-PhytoP (LMFA02030005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1=C(/C=C/[C@@H](O)CCCCCCCC(=O)O)CCC1=O INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=KXMANOZDITZERP-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000116 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000116 SCANS=946 109.081 13600.0 112.9632 28000.0 134.9676 31600.0 140.9583 18400.0 142.8929 7200.0 170.8 19600.0 171.1167 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LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000117 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000117 SCANS=947 185.0933 200950.0 249.0713 132380.0 252.99 155240.0 264.916 92381.0 272.9255 318100.0 293.1455 8264300.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000118 PEPMASS=291.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-KOT (LMFA02000371) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ INCHIAUX=ACHDMUPTZYZIGR-CUHSZNQNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000118 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000118 SCANS=948 120.7 7200.0 121.1707 36000.0 125.0213 54400.0 185.0642 477200.0 197.1422 138000.0 209.1153 124400.0 211.104 63600.0 222.9912 64000.0 240.8961 68000.0 242.8714 34000.0 247.1221 128400.0 248.7789 21600.0 250.9262 113200.0 262.9034 36000.0 270.9443 208400.0 273.1281 105600.0 289.4 5600.0 291.044 4401600.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000119 PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=C21-15-F2t-IsoP (LMFA03110365) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C21H36O5/c1-2-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17-,18+,19-,20+/m0/s1 INCHIAUX=DCUNJBXEOMAGOW-UOPBBOGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000119 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000119 SCANS=949 70.9 2500.0 95.0 2500.0 112.88 22500.0 136.9 5000.0 140.8 5000.0 149.0 2500.0 164.9167 20000.0 165.325 6250.0 166.9 2500.0 170.6 7500.0 170.9 3750.0 171.1 11250.0 173.1 6250.0 173.4 2500.0 175.0 2500.0 177.0 2500.0 177.2 2500.0 178.6 2500.0 178.9 6250.0 179.3 5000.0 181.0 6250.0 188.8 10000.0 190.4 7500.0 190.9438 81250.0 192.9 30000.0 193.1 16250.0 193.3 5000.0 193.5 5000.0 194.9 2500.0 195.4 5000.0 196.8 3750.0 197.225 3750.0 198.7 6250.0 199.1 25000.0 201.0 5000.0 202.5 2500.0 202.9 56250.0 203.5 2500.0 207.1257 80000.0 208.9103 107500.0 209.2636 172500.0 214.725 6250.0 215.1 10000.0 215.4 5000.0 217.163 122500.0 218.7 11250.0 219.1417 40000.0 220.8 21250.0 221.1158 60000.0 223.0077 27500.0 224.9286 22500.0 225.3875 12500.0 227.2 3750.0 229.4 2500.0 230.7 5000.0 231.125 21250.0 233.055 86250.0 234.9707 322500.0 237.2 2500.0 238.6 7500.0 239.2 3750.0 240.9 2500.0 242.8796 93750.0 243.3 12500.0 245.4 2500.0 245.6 5000.0 246.7 2500.0 246.9 2500.0 248.8 5000.0 249.0 7500.0 250.9 13750.0 251.4 5000.0 253.0947 50000.0 253.5 5000.0 257.3 2500.0 259.0222 17500.0 259.4 3750.0 261.16 461250.0 263.0 18750.0 264.8 12500.0 266.7 3750.0 267.125 3750.0 267.6 2500.0 269.1016 243750.0 270.8 5000.0 274.775 5000.0 277.1423 288750.0 278.6 5000.0 278.95 43750.0 279.4583 12500.0 282.7 13750.0 282.87 22500.0 283.3 5000.0 284.68 31250.0 285.1375 63750.0 287.1626 481250.0 293.0 2500.0 293.5 6250.0 294.8833 43750.0 295.1 53750.0 302.95 17500.0 303.3 13750.0 303.5 7500.0 305.1803 1048800.0 306.6 7500.0 307.0692 16250.0 307.4 6250.0 309.1 3750.0 313.185 338750.0 316.9 2500.0 323.1335 1350000.0 326.8 6250.0 327.1 8750.0 329.2 6250.0 331.1912 221250.0 347.0 6250.0 348.6 5000.0 349.1611 152500.0 367.2147 1111300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011A PEPMASS=348.3075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=LRPPQRCHCPFBPE-KPONSFRYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011A SCANS=950 73.1 1379.3103 139.2 1034.4828 145.2 1379.3103 149.3 2413.7931 152.1 2068.9655 160.8 1034.4828 162.7 6551.7241 163.0125 21724.0 166.2 1034.4828 167.0391 579310.0 168.0375 4137.931 168.3 4137.931 178.4 2758.6207 179.0557 39655.0 180.1219 146550.0 181.1583 25862.0 189.1 1034.4828 189.9 1034.4828 197.0688 116900.0 206.9186 16897.0 207.3429 2758.6207 207.9647 41034.0 216.8 2068.9655 217.1 1724.1379 220.8 1034.4828 224.9214 32069.0 226.5 1034.4828 232.1 1034.4828 259.9 1379.3103 265.7 3103.4483 265.9 1034.4828 267.0 1034.4828 268.0522 42759.0 268.45 14828.0 281.725 1034.4828 286.269 33103.0 287.6625 2413.7931 287.925 2758.6207 288.2125 2413.7931 292.3 1034.4828 300.0125 6896.5517 300.3 2413.7931 306.0 2413.7931 306.9 1034.4828 307.5 2413.7931 308.1938 16207.0 308.4 1034.4828 308.8 2758.6207 309.0 1034.4828 309.2 1034.4828 312.2587 36207.0 316.5 2758.6207 319.7333 2413.7931 320.0 2413.7931 328.0286 28966.0 328.6 4827.5862 328.9333 1724.1379 329.225 2758.6207 330.2896 92414.0 348.2178 384480.0 349.0571 2758.6207 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011B PEPMASS=330.2969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 INCHIAUX=JBSCUHKPLGKXKH-LNTVGFLJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011B SCANS=951 95.3 2727.2727 106.85 9090.9091 109.02 7272.7273 109.3 5454.5455 110.0 3636.3636 120.8867 45455.0 121.7 2727.2727 122.1 6363.6364 122.4 3636.3636 123.0333 33636.0 123.5 4545.4545 123.8 4545.4545 124.2625 27273.0 124.5 3636.3636 132.9 1818.1818 133.2 5454.5455 133.4 3636.3636 135.2 1818.1818 138.2 3636.3636 140.3 2727.2727 146.9875 12727.0 147.2 3636.3636 148.2667 5454.5455 148.8 2727.2727 149.1 7272.7273 149.4 10909.0 149.9917 28182.0 150.6 1818.1818 151.0 9090.9091 159.2 2727.2727 162.3 3636.3636 162.9 5454.5455 163.3 2727.2727 163.7 3636.3636 164.2 4545.4545 164.5 1818.1818 168.0 2727.2727 172.8 5454.5455 173.8 1818.1818 174.1 2727.2727 175.1028 368180.0 176.5 4545.4545 177.0 2727.2727 177.2 3636.3636 177.8 1818.1818 178.5 1818.1818 178.7 1818.1818 183.0 4545.4545 183.2625 14545.0 188.1 6363.6364 189.0 10909.0 192.8 9090.9091 193.125 2727.2727 193.4 4545.4545 194.1 1818.1818 194.4 2727.2727 200.8 1818.1818 201.2 3636.3636 202.0 4545.4545 204.3 2727.2727 204.9708 39091.0 205.675 2727.2727 206.2 6363.6364 207.7 5454.5455 207.9 5454.5455 208.11 19091.0 208.3 5454.5455 213.375 4545.4545 214.252 75455.0 215.2 1818.1818 219.064 379090.0 219.9 4545.4545 220.2 3636.3636 221.9 29091.0 222.4 4545.4545 222.9 2727.2727 231.9 2727.2727 240.1 3636.3636 240.3 1818.1818 264.8 1818.1818 266.8 2727.2727 267.1143 10000.0 268.1947 254550.0 269.7 2727.2727 269.9 1818.1818 274.2 1818.1818 279.6 1818.1818 282.075 2727.2727 284.1 1818.1818 286.2765 71818.0 289.4 3636.3636 289.8 5454.5455 290.1714 11818.0 301.9 5454.5455 302.34 5454.5455 303.1 4545.4545 309.8 5454.5455 310.3 17273.0 311.0333 32727.0 311.54 11818.0 312.0 30909.0 312.372 68182.0 328.3 8181.8182 330.1884 480910.0 331.1 4545.4545 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011C PEPMASS=330.2969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=DBWQSCSXHFNTMO-BCEMLEMNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011C SCANS=952 59.3 2727.2727 68.7 9090.9091 69.0857 20909.0 83.1 1818.1818 93.1 1818.1818 111.175 3636.3636 123.0839 93636.0 124.3 2727.2727 127.0929 34545.0 136.8 3636.3636 138.0 9090.9091 139.0033 70000.0 147.7 2727.2727 147.9 2727.2727 148.1 3636.3636 154.9214 105450.0 162.1563 78182.0 166.9706 174550.0 167.9 4545.4545 168.2 7272.7273 172.1 2727.2727 173.9 14545.0 174.125 11818.0 174.4 12727.0 188.4 3636.3636 190.0 30000.0 190.2706 74545.0 200.1 3636.3636 214.0733 30000.0 214.6 4545.4545 216.1 1818.1818 218.2 2727.2727 224.0 1818.1818 230.2 2727.2727 232.0 6363.6364 232.4 4545.4545 240.5 2727.2727 262.2 4545.4545 264.6 1818.1818 267.9286 11818.0 268.1893 53636.0 268.4778 21818.0 270.4 2727.2727 282.2 3636.3636 285.8 3636.3636 286.2357 40909.0 290.0 8181.8182 290.2167 12727.0 290.8 1818.1818 291.2 3636.3636 294.3 1818.1818 301.5 4545.4545 301.7 3636.3636 302.1 5454.5455 302.3 2727.2727 303.1 1818.1818 309.5 2727.2727 309.9 13636.0 310.1 7272.7273 310.6 2727.2727 310.8 3636.3636 311.0 2727.2727 311.9 6363.6364 312.2 17273.0 312.3714 26364.0 330.051 212730.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011D PEPMASS=296.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-Oxo-ODE-d3 (LMFA02000454) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])C(=O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D INCHIAUX=JHXAZBBVQSRKJR-POQBIENVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011D SCANS=953 57.7 1250.0 58.2 1250.0 58.6 5625.0 58.8 2500.0 59.12 6250.0 70.8 1250.0 83.1625 5000.0 95.8 3750.0 96.9 1875.0 97.15 1250.0 97.4 2500.0 108.9333 10000.0 110.0 8750.0 110.4 2500.0 113.0405 134380.0 114.055 363750.0 114.7843 28750.0 115.2097 112500.0 116.2 1250.0 124.5 2500.0 125.0778 7500.0 125.9 1875.0 127.1 1875.0 135.9 1250.0 136.125 1875.0 137.2 11250.0 139.2 2500.0 139.7 6875.0 140.1538 21250.0 141.1182 33125.0 141.5 1875.0 141.9667 15000.0 142.7 1875.0 143.1 5000.0 144.5 1250.0 149.8333 5625.0 150.1 1250.0 150.675 1875.0 150.9 3125.0 151.1 9375.0 151.4 2500.0 152.1 3125.0 152.3 3125.0 153.8 3750.0 154.1 1875.0 154.9 1875.0 155.2333 4375.0 155.5 4375.0 156.2 11250.0 156.5 1250.0 156.8 2500.0 160.7 1250.0 161.1 1875.0 162.3 1250.0 163.2 1250.0 166.1 2500.0 166.4 1250.0 166.8 3750.0 167.4 1250.0 167.6 6250.0 168.1789 58125.0 168.9372 125630.0 169.3595 26250.0 169.8 15000.0 170.0286 41250.0 170.3594 18750.0 179.0571 35000.0 180.1763 95000.0 180.8 26250.0 181.1145 56875.0 181.7333 6875.0 182.0111 21250.0 183.3 1875.0 195.3 1250.0 196.2 1250.0 196.6 2500.0 197.0364 16875.0 198.1874 225630.0 204.8 1250.0 208.025 1875.0 217.8 1250.0 220.2 1875.0 223.875 1875.0 224.1 1250.0 224.4 5625.0 227.1 1875.0 227.3 2500.0 228.1 4375.0 229.8667 9375.0 230.2 2500.0 234.1 1250.0 235.7 1875.0 236.3 1875.0 245.8167 6250.0 246.3 2500.0 247.5 3125.0 247.8 5000.0 248.0 9375.0 248.2 7500.0 250.4 1250.0 252.1534 111250.0 252.8 1250.0 255.7 2500.0 256.3 3750.0 267.8375 20625.0 268.3 3750.0 275.6 2500.0 275.9 4375.0 276.2 4375.0 276.4 3125.0 277.5 3125.0 277.8 2500.0 278.4 2500.0 296.1745 364380.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011E PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCCCCC(=O)O)=C(\[2H])CC1([2H])OC1([2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D INCHIAUX=CCPPLLJZDQAOHD-LZHWIENRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011E SCANS=954 183.3167 4166.6667 185.0028 86667.0 197.1533 40000.0 198.1354 839170.0 199.1 8333.3333 216.9948 141670.0 219.1 7500.0 222.9333 5833.3333 231.1875 15000.0 232.6 3333.3333 232.8 6666.6667 233.225 19167.0 238.9158 58333.0 250.8 43333.0 255.0143 13333.0 258.7633 74167.0 259.2 18333.0 270.8 8333.3333 271.1167 15833.0 278.9288 412500.0 280.2413 221670.0 281.1621 490830.0 282.63 12500.0 299.1461 1763300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011F PEPMASS=357.2585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha-d4 (LMFA03110353) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-FLRLWOSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011F SCANS=955 112.4 6000.0 112.9444 88000.0 145.0 4000.0 156.8 6000.0 164.9 6000.0 167.9 6000.0 168.2 4000.0 169.0778 18000.0 174.9 14000.0 175.1 12000.0 175.7 6000.0 176.9 8000.0 177.24 20000.0 180.7 6000.0 180.9 8000.0 183.0 6000.0 184.9625 12000.0 185.2 16000.0 189.0 8000.0 192.5 12000.0 193.1214 44000.0 194.1875 26000.0 194.4 6000.0 194.93 138000.0 197.0579 162000.0 199.3 4000.0 201.8 6000.0 203.0 4000.0 203.35 4000.0 208.9 6000.0 211.1 8000.0 211.5 6000.0 212.0167 18000.0 212.4 6000.0 213.14 318000.0 215.1 6000.0 219.9 8000.0 220.1 22000.0 220.825 92000.0 221.1 198000.0 221.3646 214000.0 222.8 12000.0 223.0083 46000.0 224.9 54000.0 225.1464 80000.0 228.9 4000.0 232.1 8000.0 232.7 8000.0 233.0167 16000.0 233.2 16000.0 233.5 8000.0 238.0667 12000.0 239.0558 634000.0 246.8 6000.0 249.1 8000.0 250.04 26000.0 250.3 8000.0 251.2125 752000.0 252.7 4000.0 257.2077 90000.0 258.14 58000.0 259.1355 222000.0 264.8 8000.0 265.1 16000.0 265.3 8000.0 266.4 10000.0 267.1519 350000.0 269.2 78000.0 273.4 4000.0 274.75 12000.0 275.175 10000.0 275.4 4000.0 275.9364 82000.0 276.2 82000.0 277.1583 614000.0 285.1075 224000.0 288.5 4000.0 292.95 62000.0 293.3542 42000.0 293.6 12000.0 293.9 18000.0 294.1 38000.0 294.525 62000.0 295.1966 1808000.0 297.0 8000.0 298.0 4000.0 302.0375 16000.0 302.6 62000.0 303.2125 504000.0 311.0 4000.0 313.1715 1998000.0 316.9 8000.0 319.3 4000.0 319.9 8000.0 321.1771 412000.0 329.1 6000.0 339.1946 236000.0 356.5 6000.0 357.2348 1582000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011G PEPMASS=317.2635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-diHOME-(d4) (LMFA02000235) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D INCHIAUX=XEBKSQSGNGRGDW-LRVICGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011G SCANS=956 142.5 9090.9091 143.0583 17273.0 158.9 6363.6364 171.95 12727.0 172.9 2727.2727 173.4 2727.2727 190.8 2727.2727 200.8 3636.3636 201.3 3636.3636 202.0235 25455.0 203.0813 668180.0 203.7 6363.6364 204.0 6363.6364 204.2167 4545.4545 204.4 4545.4545 218.9 2727.2727 220.975 2727.2727 228.8 6363.6364 229.1 5454.5455 237.3 3636.3636 240.7333 3636.3636 241.3 4545.4545 247.125 2727.2727 248.9 10000.0 249.1 4545.4545 253.0375 4545.4545 256.6 3636.3636 257.05 58182.0 266.8723 69091.0 268.8586 81818.0 272.975 2727.2727 276.9385 125450.0 279.95 27273.0 280.3375 20000.0 281.2169 160910.0 288.925 18182.0 289.3 2727.2727 296.9398 224550.0 298.4 2727.2727 299.2236 230000.0 314.3 3636.3636 317.1111 1596400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011H PEPMASS=339.2479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4-d4 (LMFA03020030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C/C=C/[C@H](O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D INCHIAUX=VNYSSYRCGWBHLG-PHKHWAPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011H SCANS=957 58.7 5454.5455 59.0 5454.5455 70.7 9090.9091 71.1 7272.7273 113.2 2727.2727 124.8375 14545.0 125.4 5454.5455 128.675 4545.4545 129.0 3636.3636 129.6 9090.9091 130.0333 19091.0 152.8 10000.0 153.0 38182.0 153.375 8181.8182 153.8 4545.4545 154.2 11818.0 155.2 6363.6364 156.6 3636.3636 157.15 5454.5455 161.9 2727.2727 163.4 2727.2727 164.975 4545.4545 165.2 7272.7273 165.7 2727.2727 167.8 4545.4545 168.1 7272.7273 168.9 10909.0 169.2 17273.0 178.8571 22727.0 180.4 2727.2727 180.9 10909.0 181.3833 8181.8182 182.1 20000.0 182.4 3636.3636 182.9 10000.0 183.3 7272.7273 185.0 2727.2727 195.75 12727.0 195.9625 17273.0 196.2389 14545.0 197.0673 1181800.0 203.0 2727.2727 205.2 3636.3636 205.8 15455.0 205.97 15455.0 206.3944 22727.0 207.025 13636.0 207.4 5454.5455 232.4 3636.3636 234.7 8181.8182 236.925 2727.2727 241.2 4545.4545 247.9 6363.6364 249.0 14545.0 249.3 3636.3636 251.1 8181.8182 252.5 2727.2727 253.05 7272.7273 254.6 2727.2727 254.9 3636.3636 255.1 2727.2727 256.4667 4545.4545 257.05 6363.6364 258.2333 12727.0 258.5 3636.3636 258.7 8181.8182 259.0769 13636.0 260.5 2727.2727 260.8 4545.4545 261.1667 4545.4545 265.1 11818.0 267.2 2727.2727 268.6 5454.5455 269.1286 3636.3636 270.7667 9090.9091 271.1 5454.5455 272.7333 10000.0 274.65 6363.6364 274.95 3636.3636 276.0 10909.0 276.3125 6363.6364 276.7 5454.5455 277.0 15455.0 277.3857 71818.0 278.6391 102730.0 279.0 60000.0 279.9 2727.2727 282.6 2727.2727 288.6833 10909.0 288.9 2727.2727 289.1 3636.3636 291.0 97273.0 294.775 9090.9091 295.0 6363.6364 297.0286 3636.3636 298.9097 111820.0 302.2 3636.3636 302.375 6363.6364 302.6 3636.3636 303.0 4545.4545 303.3 2727.2727 306.8 3636.3636 310.6 3636.3636 311.0 12727.0 318.9198 279090.0 320.1057 65455.0 321.252 192730.0 323.8 2727.2727 339.0961 1632700.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011I PEPMASS=337.2322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB2-d4 (LMFA03010251) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\CC1=C(/C=C/[C@@H](O)CCCCC)CCC1=O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 INCHIAUX=PRFXRIUZNKLRHM-GKNRUGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011I SCANS=958 112.6 1818.1818 112.8 1818.1818 113.0 1818.1818 122.9 1818.1818 166.8 10909.0 167.075 2727.2727 167.4 3636.3636 172.7 3636.3636 179.084 182730.0 181.2 1818.1818 187.1 6363.6364 187.4 3636.3636 188.8167 11818.0 189.1 17273.0 192.8 2727.2727 193.4 3636.3636 194.8 2727.2727 195.4 3636.3636 198.7 4545.4545 198.9867 14545.0 201.0083 10909.0 203.5 2727.2727 203.9 10909.0 204.1 3636.3636 205.8 7272.7273 206.0 24545.0 206.3364 48182.0 209.675 3636.3636 210.4 3636.3636 211.1222 182730.0 212.7 9090.9091 212.875 14545.0 213.1875 32727.0 215.3 1818.1818 218.6 2727.2727 220.9 30000.0 221.1 10000.0 221.4 4545.4545 222.89 38182.0 223.3125 27273.0 224.8 3636.3636 225.0 3636.3636 228.5 2727.2727 228.9 5454.5455 230.9 1818.1818 231.3 8181.8182 233.25 1818.1818 236.15 14545.0 236.6 1818.1818 237.0 5454.5455 237.2667 11818.0 239.0504 333640.0 243.1 3636.3636 244.975 2727.2727 248.6 3636.3636 249.2 8181.8182 250.9 3636.3636 252.8 4545.4545 253.3 3636.3636 254.5 2727.2727 254.9 12727.0 255.1545 14545.0 255.4 6363.6364 256.8333 8181.8182 262.7 6363.6364 265.1 1818.1818 266.775 3636.3636 267.1 5454.5455 267.3 3636.3636 268.675 4545.4545 268.9833 12727.0 269.2 7272.7273 270.7 4545.4545 273.2 6363.6364 273.9 1818.1818 275.1561 65455.0 275.5286 9090.9091 277.06 58182.0 279.0 4545.4545 280.8 3636.3636 288.8389 21818.0 289.25 2727.2727 292.7 6363.6364 293.16 14545.0 293.4 2727.2727 294.9667 16364.0 296.9455 103640.0 298.7 1818.1818 300.3 6363.6364 301.0 5454.5455 301.3 3636.3636 301.6 4545.4545 308.6 5454.5455 309.04 20000.0 316.9706 174550.0 319.1566 379090.0 337.1165 1086400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011J PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-F4t-NeuroP (LMFA04010058) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1 INCHIAUX=JXCVDPPSQVTMJG-CQZHOLLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011J SCANS=959 109.7 3333.3333 110.0 3333.3333 110.2 4285.7143 113.1 1904.7619 136.7 2857.1429 142.8 1904.7619 152.9 51905.0 158.9 3333.3333 159.3 2857.1429 161.0 4285.7143 161.3 1904.7619 173.2 1904.7619 174.9 1904.7619 179.0 15238.0 180.8 3333.3333 181.3 3333.3333 192.6 2857.1429 193.0 1904.7619 197.2 1904.7619 201.0 9523.8095 202.7 3333.3333 203.0 2857.1429 204.8 3333.3333 205.0 3333.3333 205.4 4285.7143 212.5 2857.1429 212.9 6666.6667 213.1 4761.9048 216.7 24286.0 217.7 2857.1429 218.0 2857.1429 218.8 20476.0 220.1 1904.7619 221.3 1904.7619 230.6 1904.7619 231.1 1904.7619 232.6 2857.1429 234.7 1904.7619 243.0 2380.9524 243.3 1904.7619 251.1 2380.9524 252.8 2857.1429 253.3 2380.9524 257.1 2857.1429 271.1 1904.7619 271.4 2380.9524 273.2 1904.7619 278.7 2380.9524 279.2 4761.9048 286.6 1904.7619 287.2 1904.7619 287.4 2380.9524 289.0 3809.5238 294.5 2380.9524 294.8 5238.0952 295.1 9047.619 297.3 4761.9048 312.8 3333.3333 315.0 7619.0476 316.7 2857.1429 317.1 5238.0952 323.0 5714.2857 323.4 3333.3333 333.3 10476.0 341.4 10952.0 357.1 1904.7619 358.9 11905.0 359.7 2380.9524 377.2 178570.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011K PEPMASS=357.2585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF2alpha-d4 (LMFA03010006) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-MKIWGZNBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011K SCANS=960 112.9 84000.0 113.3 8000.0 159.0 6000.0 169.1 24000.0 169.4 10000.0 175.104 136000.0 176.0 6000.0 176.2 14000.0 177.1857 50000.0 184.925 14000.0 185.4 6000.0 185.9 6000.0 192.9167 16000.0 193.2 10000.0 193.9917 50000.0 194.3 6000.0 194.8367 68000.0 195.31 82000.0 197.1632 282000.0 201.4 6000.0 204.9 10000.0 211.9 22000.0 212.1 20000.0 213.132 524000.0 220.12 52000.0 221.0885 442000.0 222.7 16000.0 222.9 36000.0 223.2 30000.0 225.06 264000.0 229.5 10000.0 231.8625 18000.0 232.5 14000.0 232.9333 24000.0 233.2 12000.0 237.3 8000.0 237.9 24000.0 238.1 10000.0 239.1812 650000.0 247.0 6000.0 248.6 10000.0 249.3 8000.0 250.2083 96000.0 251.1551 752000.0 254.9 10000.0 256.7 22000.0 257.14 74000.0 257.8 28000.0 258.0833 10000.0 258.375 14000.0 259.1934 228000.0 264.9 12000.0 265.4 10000.0 267.1629 366000.0 268.1 10000.0 268.8 24000.0 269.0 20000.0 269.2 18000.0 269.55 12000.0 274.7 6000.0 275.4 10000.0 275.8 24000.0 276.3333 72000.0 277.1704 598000.0 283.025 6000.0 283.4 8000.0 284.8 20000.0 285.2115 218000.0 293.0929 64000.0 293.4 12000.0 293.7 16000.0 294.252 116000.0 295.1952 1902000.0 301.7 8000.0 302.11 40000.0 302.475 68000.0 303.1906 378000.0 312.2615 242000.0 313.2154 3332000.0 320.0 6000.0 320.5 12000.0 321.1686 330000.0 337.9 8000.0 339.3214 222000.0 357.2204 646000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011L PEPMASS=356.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4-d5 (LMFA03040013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])CCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 INCHIAUX=IXAQOQZEOGMIQS-YUMLLTTFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011L SCANS=961 58.9 1538.4615 99.125 6153.8462 104.35 5384.6154 114.7 157690.0 115.0552 353850.0 134.6333 11538.0 135.1545 36923.0 142.7 3846.1538 143.2 14615.0 143.5 3076.9231 143.8882 14615.0 144.3133 27692.0 145.0 2307.6923 147.1 1538.4615 156.7 3846.1538 163.4 2307.6923 166.1 1538.4615 166.3 2307.6923 168.3 5384.6154 170.4 3846.1538 180.4 1538.4615 183.2 4615.3846 188.9333 48462.0 189.255 17692.0 192.7 2307.6923 193.1 3076.9231 203.9 3076.9231 204.1 3846.1538 206.8 13077.0 207.0 3846.1538 207.3833 5384.6154 211.0 2307.6923 214.9 3076.9231 218.6 1538.4615 219.15 2307.6923 221.9387 123080.0 222.1 123080.0 222.3346 159230.0 232.9 6923.0769 233.25 9230.7692 240.2 143850.0 241.8 1538.4615 250.8 5384.6154 251.025 4615.3846 251.35 1538.4615 255.9 2307.6923 265.9 3076.9231 273.5 1538.4615 275.975 23846.0 276.3437 29231.0 284.125 3076.9231 294.0783 53846.0 295.8 10000.0 296.2 1538.4615 296.5 3846.1538 308.1 2307.6923 311.4 1538.4615 311.8 11538.0 312.0556 14615.0 312.4 4615.3846 314.0 1538.4615 314.95 1538.4615 315.925 3846.1538 319.9 4615.3846 320.3 2307.6923 320.7 1538.4615 328.2 1538.4615 335.7 4615.3846 336.1667 5384.6154 338.1 4615.3846 338.3 2307.6923 355.6 8461.5385 355.8692 47692.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011M PEPMASS=380.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D1-d5 (LMFA04030017) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 INCHIAUX=OIWTWACQMDFHJG-CLQVKFETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011M SCANS=962 101.7 1250.0 112.7 1875.0 113.2 1875.0 121.0 1250.0 122.8 1875.0 125.3 1250.0 134.7 5625.0 135.075 20000.0 140.9811 260000.0 142.0 1875.0 159.1 1250.0 162.7417 13750.0 163.0 3750.0 163.2364 5000.0 170.7 1250.0 170.9 1250.0 178.7 1250.0 185.3 1875.0 194.1167 5625.0 205.7 1250.0 206.0 1875.0 214.975 2500.0 215.3 1875.0 219.7 22500.0 220.1788 93750.0 234.3 1250.0 238.1927 86875.0 259.2 1875.0 278.7 1875.0 285.4 3750.0 285.8 1250.0 292.1 1875.0 292.3 1250.0 298.1 3125.0 319.75 20625.0 320.6 1250.0 320.8 1875.0 321.3 1875.0 335.8 1875.0 337.4 5000.0 337.6 1875.0 337.8 3125.0 338.0 3125.0 339.5 1250.0 339.7 1250.0 340.1 3750.0 359.85 8125.0 360.35 1250.0 379.855 17500.0 380.155 40000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011N PEPMASS=380.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D2-d5 (LMFA04030020) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2 INCHIAUX=IKFAUGXNBOBQDM-XNSNRJMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011N SCANS=963 59.1 1250.0 69.15 1250.0 82.9 1250.0 93.1 1250.0 97.3 1875.0 107.75 2500.0 108.2 1250.0 109.0 1250.0 112.775 15000.0 113.1 11875.0 113.3 19375.0 118.6 1250.0 118.9 5625.0 119.3 1875.0 121.3 1250.0 131.7 4375.0 132.2 1250.0 133.1 1250.0 133.4 1250.0 134.6 2500.0 134.97 10000.0 135.3 1250.0 136.2 1250.0 136.9 1250.0 138.6 1250.0 141.0378 191880.0 145.1 1250.0 145.9643 14375.0 146.3778 7500.0 149.0 2500.0 158.6 4375.0 159.1 4375.0 159.3 1875.0 160.7 2500.0 161.0 3125.0 161.3 8750.0 163.05 3750.0 163.3 1875.0 164.9 1250.0 168.4 1250.0 170.1 1250.0 170.9 4375.0 171.3 1250.0 171.8 7500.0 172.5 1875.0 173.0 1875.0 175.0867 89375.0 176.8 1875.0 178.7 2500.0 178.9 3125.0 179.15 3750.0 180.8333 4375.0 181.3 3125.0 182.2 1875.0 183.1333 7500.0 185.4 3750.0 186.6 2500.0 187.0125 5625.0 189.1389 15625.0 190.95 1250.0 194.7 1250.0 195.3 1250.0 196.7 3750.0 197.1 7500.0 201.5 1250.0 201.9 3125.0 202.4 1250.0 202.9579 23125.0 203.3727 15000.0 204.0 1250.0 204.2 1875.0 204.9 3125.0 205.3 1875.0 206.0 3750.0 206.2 3750.0 207.0353 31875.0 215.122 106250.0 216.0 1875.0 217.2 2500.0 218.3 1875.0 219.175 1875.0 220.0316 28125.0 221.8667 5000.0 222.325 2500.0 224.1 1875.0 226.3 1250.0 229.0 1250.0 230.9333 2500.0 232.75 7500.0 233.0571 16875.0 234.8 2500.0 235.2 1250.0 236.2 1250.0 237.8333 18125.0 238.3708 27500.0 240.7 1875.0 241.2333 7500.0 243.15 3125.0 246.2 1250.0 247.0769 36250.0 247.4 7500.0 248.8 3750.0 249.15 7500.0 249.5 2500.0 249.9 1250.0 250.1 1250.0 259.0327 144380.0 260.3 1250.0 261.0 2500.0 261.5 1250.0 263.4 1250.0 263.8 1250.0 264.1 3125.0 264.4 2500.0 267.2 5625.0 267.5 1250.0 270.0 4375.0 275.7 1250.0 277.0887 136250.0 279.5 1875.0 282.125 1875.0 282.3875 10000.0 287.4 1875.0 288.2 9375.0 288.6 1875.0 289.8 1250.0 293.9 1250.0 297.8 3125.0 299.4 1875.0 299.8 6250.0 300.2143 43125.0 305.9 1875.0 306.2 5000.0 307.9 1250.0 308.4 1250.0 312.05 1250.0 316.0 1875.0 318.1909 25625.0 319.3 2500.0 319.9 18750.0 320.4 4375.0 320.9 1250.0 321.1 3125.0 324.1 2500.0 332.1 1875.0 334.4 1875.0 335.9 1875.0 336.225 1875.0 337.6833 3750.0 338.3 2500.0 339.9 2500.0 343.8167 5000.0 344.1333 3125.0 344.5 6250.0 348.1 1875.0 352.2 1875.0 355.8 1250.0 360.0 9375.0 360.1625 12500.0 362.1 8125.0 362.3 3750.0 379.6 11250.0 380.0647 82500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011O PEPMASS=325.2655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE-d6 (LMFA03060082) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)C([2H])([2H])C([2H])([2H])CCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 INCHIAUX=NNDIXBJHNLFJJP-KVJJYFOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011O SCANS=964 59.0 12083.0 59.2 3750.0 67.0818 4166.6667 70.7 4166.6667 81.1125 6250.0 92.6 3750.0 92.9 5000.0 94.9875 4166.6667 107.0714 20417.0 109.4 3750.0 121.0875 28750.0 128.87 8333.3333 135.0014 45000.0 136.9 6666.6667 137.325 3750.0 140.7 2916.6667 141.1 6666.6667 143.1 3333.3333 148.9826 19167.0 149.2588 37917.0 149.9636 6666.6667 152.2 2916.6667 152.8 4583.3333 155.0211 7500.0 155.2 7500.0 159.1059 23333.0 160.7 4166.6667 161.1 3750.0 162.937 32917.0 163.3429 3333.3333 163.7 3333.3333 165.0125 4583.3333 167.0 4583.3333 168.2 11667.0 168.9429 8750.0 171.12 3750.0 172.9912 21667.0 176.9455 32500.0 181.4 3333.3333 182.9462 56667.0 187.0933 10417.0 191.0769 14583.0 192.2 4583.3333 194.8 2916.6667 195.1 5416.6667 196.7214 7500.0 196.9667 25000.0 197.3944 14167.0 208.3 4166.6667 208.7938 21667.0 220.8312 10000.0 222.1 3333.3333 222.9 6250.0 223.3 7083.3333 224.7 6666.6667 225.19 20833.0 227.2167 12083.0 229.0091 17083.0 231.1 5000.0 234.8 4583.3333 236.9562 9583.3333 238.5 3750.0 238.7846 3750.0 239.2417 22083.0 241.3 13750.0 243.4 4166.6667 244.87 18750.0 251.2886 115830.0 253.2 20833.0 254.87 2916.6667 256.9028 51667.0 261.9143 9583.3333 262.3409 13333.0 263.035 6250.0 263.3727 30417.0 264.9426 142080.0 268.7 7916.6667 276.9606 118330.0 279.2331 125000.0 281.2222 147500.0 284.8799 162920.0 288.8 2916.6667 295.1828 135000.0 297.0138 38750.0 304.9755 180420.0 306.1171 53333.0 307.1412 110000.0 325.1142 1970000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011P PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-16-epi-16-F1t-PhytoP (LMFA02030009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=RQXBHXSBLSHCPO-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011P SCANS=965 112.7545 10968.0 171.2059 17742.0 179.2 8387.0968 184.9579 11935.0 200.9 3870.9677 222.9093 24516.0 225.1167 48387.0 233.0526 37419.0 236.9 12258.0 237.4 3548.3871 242.8983 53226.0 244.9007 70645.0 246.8538 8709.6774 247.22 4193.5484 251.0912 116450.0 262.8 12903.0 263.1486 44839.0 263.5 5483.871 265.1282 407100.0 266.8471 44516.0 268.922 20645.0 273.1029 207100.0 283.137 1410300.0 289.1 3225.8065 291.1473 426450.0 309.1553 305480.0 327.1684 2142900.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011Q PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETE-d8 (LMFA03060081) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D INCHIAUX=ZNHVWPKMFKADKW-OPXGWVKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011Q SCANS=968 109.7 2500.0 110.7 2500.0 111.1 2500.0 121.0 2500.0 140.1 87500.0 141.97 41667.0 168.0806 48333.0 168.7 9166.6667 169.1 16667.0 169.3 8333.3333 182.95 14167.0 184.08 652500.0 184.8 5000.0 197.4 2500.0 210.1667 5000.0 211.95 10000.0 212.9 8333.3333 213.2167 5000.0 213.5 4166.6667 214.102 76667.0 228.7286 2500.0 240.8 5000.0 241.1875 11667.0 246.9571 14167.0 259.0857 15833.0 260.8222 10833.0 263.8 5000.0 264.0438 10833.0 264.3 4166.6667 264.5 5000.0 265.3696 103330.0 266.8389 12500.0 267.1445 20833.0 276.9 7500.0 277.2 3333.3333 278.9746 75833.0 282.9409 26667.0 283.4 4166.6667 286.9462 85000.0 299.16 12500.0 306.9135 213330.0 308.2 25000.0 309.184 90000.0 311.9 3333.3333 326.4 15000.0 327.0821 685000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011R PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HETE-d8 (LMFA03060080) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D INCHIAUX=JSFATNQSLKRBCI-JCAMWLGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011R SCANS=969 97.1 1666.6667 100.15 4166.6667 110.3 2500.0 113.3 1666.6667 113.7 2500.0 114.1 8333.3333 114.9 4166.6667 115.2 3333.3333 115.9 3333.3333 116.2 4166.6667 123.9 4166.6667 124.3333 3333.3333 125.0 3333.3333 125.3444 7500.0 125.8 2500.0 126.0 2500.0 126.25 2500.0 126.7 2500.0 127.0 3333.3333 127.4 4166.6667 127.9 3333.3333 128.5 2500.0 129.4 2500.0 130.5 1666.6667 137.2 2500.0 141.0 1666.6667 149.7 1666.6667 151.6 1666.6667 152.1 5833.3333 152.3 2500.0 154.1 3333.3333 155.1 4166.6667 155.3 3333.3333 155.9 3333.3333 156.4 4166.6667 156.8 1666.6667 163.1 1666.6667 164.8 1666.6667 166.0 2500.0 166.9 1666.6667 167.225 3333.3333 167.5 1666.6667 167.9 2500.0 169.9 2500.0 178.8 2500.0 179.0 4166.6667 179.5 1666.6667 180.8 2500.0 181.1 6666.6667 181.4375 4166.6667 182.1357 416670.0 184.0 2500.0 184.9 2500.0 186.0 2500.0 189.0 2500.0 189.4 4166.6667 197.1 1666.6667 197.3 3333.3333 198.8 2500.0 199.0 5000.0 199.3 4166.6667 200.075 2500.0 200.3 1666.6667 200.7 2500.0 205.0 1666.6667 206.9 5833.3333 207.3 2500.0 207.8 1666.6667 208.0 5833.3333 209.0 5833.3333 209.2 5000.0 209.4 2500.0 210.16 33333.0 210.5 4166.6667 210.85 10000.0 211.1417 15833.0 212.0375 7500.0 222.6 4166.6667 226.1526 559170.0 226.8 7500.0 227.2 9166.6667 229.1467 21667.0 235.8 1666.6667 238.775 3333.3333 239.1 3333.3333 240.6611 39167.0 241.5 1666.6667 243.0 2500.0 247.07 21667.0 250.5 2500.0 252.3 1666.6667 255.25 1666.6667 256.8 1666.6667 257.2 5833.3333 258.8682 25833.0 261.1 2500.0 261.9 3333.3333 264.2088 143330.0 265.2176 116670.0 266.7375 18333.0 267.2611 21667.0 271.7 1666.6667 271.9 1666.6667 276.65 10833.0 277.0 3333.3333 278.3 1666.6667 278.5 8333.3333 278.941 73333.0 283.296 65833.0 286.8938 74167.0 289.0 1666.6667 290.3 1666.6667 291.1 2500.0 291.7 1666.6667 294.8 1666.6667 298.6 4166.6667 298.8 6666.6667 299.0 5000.0 299.3 5000.0 306.0 1666.6667 306.895 201670.0 308.164 139170.0 309.1806 155830.0 312.05 1666.6667 324.4 1666.6667 327.1454 770000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011S PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S-HETE-d8 (LMFA03060005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D INCHIAUX=KGIJOOYOSFUGPC-IWMWOOIASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011S SCANS=970 59.3 1666.6667 114.8 5000.0 115.2 1666.6667 116.0409 382500.0 116.9 3333.3333 117.1 5000.0 129.9 2500.0 130.9 1666.6667 154.1 1666.6667 156.5 1666.6667 156.7 2500.0 162.8 1666.6667 182.0 3333.3333 183.0 3333.3333 183.2 3333.3333 190.8 1666.6667 197.8 1666.6667 203.4 1666.6667 208.0 1666.6667 208.4 4166.6667 209.1643 34167.0 210.0182 47500.0 210.3636 15833.0 210.8 1666.6667 211.2 4166.6667 213.3 2500.0 218.7 1666.6667 228.8 3333.3333 235.4 1666.6667 237.0 3333.3333 238.625 4166.6667 239.1 5000.0 240.5 3333.3333 240.77 7500.0 241.3 11667.0 243.9 1666.6667 244.9 2500.0 246.82 18333.0 247.06 5000.0 247.3 5833.3333 250.7 2500.0 254.2 2500.0 255.2 3333.3333 255.8 1666.6667 256.8 4166.6667 258.6 4166.6667 259.0 4166.6667 260.9 5833.3333 263.0333 3333.3333 263.4 5833.3333 263.8 3333.3333 264.12 70000.0 265.3385 70833.0 266.6 6666.6667 266.951 50000.0 271.8 3333.3333 275.0 1666.6667 276.5 2500.0 276.7 4166.6667 276.925 5000.0 277.1 4166.6667 278.9365 74167.0 283.0 3333.3333 283.2 6666.6667 283.5 5000.0 286.6462 29167.0 286.9577 69167.0 287.3 12500.0 293.0 2500.0 299.0 5833.3333 299.2 5833.3333 306.9094 278330.0 307.8375 10000.0 308.2174 30833.0 308.8 5000.0 309.0 11667.0 309.3652 22500.0 323.3 1666.6667 327.0395 705830.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011T PEPMASS=360.2742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2-d9 (LMFA03010256) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2 INCHIAUX=BHMBVRSPMRCCGG-UVUOTMQPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011T SCANS=971 113.1 5000.0 143.5 6666.6667 143.7 8333.3333 156.7 5000.0 158.8 6666.6667 159.0375 11667.0 185.6 11667.0 185.8812 68333.0 186.2 20000.0 187.5 6666.6667 189.0509 1580000.0 189.7 5000.0 190.4 8333.3333 200.5 6666.6667 207.1 5000.0 211.8 8333.3333 212.2556 33333.0 214.7 8333.3333 215.0 13333.0 215.2 5000.0 216.7 6666.6667 217.2 6666.6667 217.8333 15000.0 218.4 5000.0 226.0667 20000.0 226.5 5000.0 230.7 5000.0 231.1 11667.0 233.0587 735000.0 235.1 5000.0 277.7 6666.6667 277.9 11667.0 280.1779 2891700.0 297.9 15000.0 298.3833 23333.0 299.925 5000.0 300.175 16667.0 305.8 6666.6667 306.2 8333.3333 306.4778 18333.0 306.7 6666.6667 324.1014 203330.0 341.9 18333.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011U PEPMASS=360.2742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2-d9 (LMFA03010257) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i1D3,2D2,3D2,6D2 INCHIAUX=XEYBRNLFEZDVAW-GMIZMOFXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011U SCANS=972 158.6167 10000.0 159.1 35000.0 160.8 8333.3333 163.0 11667.0 173.6167 11667.0 175.1154 220000.0 185.9 15000.0 186.0833 8333.3333 186.4 8333.3333 189.1128 1568300.0 195.2 11667.0 206.825 33333.0 207.1 93333.0 207.3 130000.0 213.4 10000.0 215.2583 66667.0 215.5 18333.0 216.98 23333.0 217.3 15000.0 218.2 23333.0 218.9 41667.0 219.3 13333.0 225.3571 23333.0 226.2774 81667.0 232.7 58333.0 233.1073 215000.0 235.1061 316670.0 244.0 20000.0 252.05 26667.0 262.2 21667.0 262.5375 8333.3333 277.9 10000.0 280.2153 4533300.0 298.1833 43333.0 300.2583 26667.0 324.1653 423330.0 342.1506 251670.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011V PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-16-F1t-PhytoP (LMFA02030010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=RQXBHXSBLSHCPO-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011V SCANS=976 225.1289 71765.0 233.0556 61471.0 237.0966 24706.0 242.944 63824.0 244.8531 65882.0 247.1073 30882.0 251.1277 175880.0 263.1461 51176.0 265.1266 531470.0 266.925 42353.0 269.1085 43529.0 273.1159 208820.0 283.1258 1709100.0 291.1148 504710.0 307.12 12647.0 309.1545 358820.0 327.1762 2829400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011W PEPMASS=381.2646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011W SCANS=977 217.0058 101880.0 283.0 21875.0 319.1876 144380.0 327.1611 392500.0 337.2197 511880.0 345.1996 429380.0 360.7944 41875.0 363.2004 1426900.0 381.2246 6655600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011X PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-9-epi-9-F1t-PhytoP (LMFA02030016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=GKBLNJXQDMHILB-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011X SCANS=978 112.9 8571.4286 113.1 5000.0 171.1255 294290.0 184.775 7857.1429 203.0 4285.7143 237.0 15000.0 237.2 14286.0 242.9019 60714.0 244.8213 53571.0 245.2778 10000.0 246.9 17857.0 247.12 35000.0 247.3 17143.0 247.4562 17143.0 262.7867 12143.0 263.2333 55714.0 265.1437 545710.0 266.8306 50000.0 273.0967 1038600.0 283.1202 1828600.0 291.1352 747140.0 306.675 5714.2857 309.1302 965710.0 327.1647 2832900.0 327.8 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011Y PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A5 (LMFA03040012) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=ZZMKOZNTEJVKRY-YJUORNCYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011Y SCANS=979 58.9857 50714.0 59.2667 8571.4286 68.9833 14286.0 83.0 4285.7143 96.8125 13571.0 97.1 20000.0 97.3 5000.0 99.1 31429.0 112.7706 23571.0 113.2 5714.2857 115.0009 2563600.0 117.24 7142.8571 121.0125 38571.0 129.0 4285.7143 133.2 6428.5714 135.0522 291430.0 136.7 11429.0 137.2 5714.2857 142.9041 185000.0 143.9676 81429.0 144.5 6428.5714 144.9286 12857.0 145.3 7142.8571 147.1 4285.7143 156.825 5000.0 158.7 18571.0 158.9 6428.5714 160.8833 6428.5714 163.0452 149290.0 163.9562 49286.0 168.8909 24286.0 169.3 7857.1429 171.2 7142.8571 175.09 38571.0 179.2 4285.7143 181.1389 7857.1429 182.7 4285.7143 182.9643 10000.0 185.1 11429.0 186.93 19286.0 187.3 4285.7143 188.9449 150710.0 192.8 18571.0 193.0 10714.0 193.3 11429.0 194.8 6428.5714 196.96 7857.1429 200.9167 18571.0 203.1714 16429.0 205.08 14286.0 207.0379 70000.0 212.7 4285.7143 213.0625 20000.0 215.1296 688570.0 217.0532 90714.0 218.9435 80000.0 220.775 20000.0 224.8059 29286.0 225.1318 15000.0 233.0782 977140.0 234.7 5000.0 235.0 7857.1429 241.2 8571.4286 244.6 17143.0 244.925 40000.0 246.8 5714.2857 248.9909 24286.0 251.1296 80714.0 260.6 11429.0 262.0176 126430.0 264.9958 50000.0 267.0067 90714.0 268.7939 27143.0 269.2207 84286.0 270.7 6428.5714 285.0667 20000.0 286.75 18571.0 287.2213 76429.0 288.685 22143.0 288.9 6428.5714 289.2154 10000.0 305.1344 92857.0 308.9071 28571.0 313.0219 84286.0 328.9077 55714.0 331.0231 39286.0 349.0438 367140.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000011Z PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin B4 (LMFA03040002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 INCHIAUX=UXVRTOKOJOMENI-WLPVFMORSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000011Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000011Z SCANS=980 58.9396 40952.0 68.8353 14762.0 69.4 4285.7143 70.9563 29048.0 95.05 6666.6667 99.1 2380.9524 107.0105 9047.619 108.75 8095.2381 109.25 3809.5238 112.9818 46667.0 114.9767 195710.0 116.9 4761.9048 117.1125 8095.2381 119.2 6190.4762 122.6 2380.9524 123.1 3333.3333 126.7333 1904.7619 127.0625 2857.1429 129.0403 153330.0 132.9 8571.4286 133.1625 2380.9524 134.6 4761.9048 135.0409 15238.0 137.0 3333.3333 138.875 7142.8571 139.2 3809.5238 140.6 3333.3333 140.9143 7619.0476 141.4 1904.7619 143.075 23333.0 144.7625 4285.7143 145.3 2380.9524 146.7333 3333.3333 147.1 2380.9524 147.3 2380.9524 148.7 8571.4286 149.0 1904.7619 149.3 1904.7619 153.0458 19048.0 154.9762 164290.0 157.0 2380.9524 157.2 2380.9524 158.9667 14286.0 160.9913 27619.0 163.0615 232380.0 165.1 91429.0 167.008 34286.0 168.94 22857.0 171.1 7142.8571 171.3 1904.7619 172.87 5238.0952 174.6417 8095.2381 175.0647 18095.0 176.9691 72381.0 178.82 7619.0476 179.1875 9523.8095 179.4 2857.1429 181.0111 240480.0 183.0 2380.9524 185.3 1904.7619 186.9419 27143.0 189.1056 204290.0 191.078 72857.0 192.9244 37619.0 194.8 3809.5238 195.0167 4761.9048 196.79 5714.2857 197.1833 2380.9524 198.72 9047.619 199.0556 14762.0 200.5 2857.1429 201.0795 74762.0 202.8767 36667.0 203.5 2380.9524 204.9 12857.0 205.1 6190.4762 207.0904 273810.0 208.8915 515710.0 210.6667 3809.5238 215.0094 65238.0 217.0065 64762.0 218.5375 17143.0 218.7 17143.0 218.9231 24762.0 219.2636 54286.0 221.0827 1170500.0 222.9412 33810.0 224.5 2380.9524 224.8118 7142.8571 225.2375 2380.9524 226.8968 190950.0 228.8167 6666.6667 229.0667 1904.7619 231.0017 45238.0 233.0596 869050.0 235.1 15238.0 236.8214 13333.0 237.26 9047.619 239.0 2380.9524 239.2 1904.7619 240.7 3809.5238 242.8 12857.0 243.0 4761.9048 243.22 3809.5238 243.4 3809.5238 244.6 2857.1429 244.9167 7142.8571 246.9348 222860.0 248.5 4285.7143 248.95 33810.0 251.0657 511900.0 253.0735 45714.0 255.08 11429.0 258.9636 8095.2381 261.2632 20952.0 262.7 1904.7619 262.9 5714.2857 263.1 4761.9048 264.75 11905.0 265.0667 1904.7619 265.3 12857.0 266.9932 133330.0 268.9623 258100.0 270.5 9047.619 271.0931 287620.0 272.9 15238.0 273.2 5238.0952 278.7 3333.3333 279.1 11905.0 282.87 15714.0 283.3 2857.1429 285.0 1904.7619 285.2 2380.9524 286.5 4761.9048 286.9846 56667.0 289.05 40000.0 290.9114 144290.0 293.3 2380.9524 297.0026 27619.0 297.5 1904.7619 299.3 1904.7619 302.88 6190.4762 303.2333 1904.7619 306.6 5714.2857 306.9238 30952.0 308.7 11429.0 310.9419 77619.0 312.7 3809.5238 315.1352 711900.0 323.0833 2857.1429 330.9393 84286.0 333.1224 302380.0 351.1142 1379500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000120 PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Leukotriene B3 (LMFA03020087) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=NGTXCORNXNELNU-CHHAPGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000120 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000120 SCANS=981 58.9091 29615.0 122.9333 14615.0 151.159 44615.0 177.1071 22692.0 181.0286 37308.0 195.0549 1267300.0 205.1364 39231.0 247.0755 43077.0 255.1966 1434200.0 256.8461 8846.1538 257.1945 22308.0 257.4 5384.6154 265.0833 13462.0 268.895 29615.0 275.1856 98846.0 276.9582 83077.0 288.8963 46154.0 293.1419 43077.0 296.929 184620.0 301.2792 39231.0 309.02 26538.0 316.9725 333850.0 319.1933 1533800.0 337.1543 3888500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000121 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4 (LMFA03020001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-AMOLWHMGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000121 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000121 SCANS=982 71.1 7857.1429 109.3 3571.4286 112.8833 5000.0 122.74 7857.1429 129.04 56429.0 134.8 4285.7143 141.1 5714.2857 150.9556 35000.0 152.8143 14286.0 153.1 7142.8571 163.3167 3571.4286 166.8636 37857.0 167.3 47857.0 176.6917 11429.0 176.9792 17857.0 177.2 10000.0 178.7 3571.4286 179.1417 9285.7143 180.6 5714.2857 181.0882 34286.0 195.0558 1192100.0 200.8 4285.7143 202.92 45714.0 204.8 3571.4286 205.2625 7857.1429 216.7 7142.8571 216.8833 3571.4286 217.3 5000.0 231.1 3571.4286 238.8125 10714.0 245.0 7142.8571 245.2 11429.0 245.4 5000.0 247.0 17143.0 249.0 5714.2857 252.54 5000.0 252.7 18571.0 252.9652 25714.0 255.1645 37143.0 257.2 3571.4286 260.6375 5714.2857 266.8 25000.0 268.95 44286.0 273.1 142860.0 275.0515 83571.0 285.04 7142.8571 286.8125 6428.5714 287.1667 10714.0 291.0444 30714.0 292.772 28571.0 294.9861 104290.0 298.8 5000.0 299.2148 24286.0 307.0088 46429.0 314.9719 236430.0 317.1606 702140.0 320.1125 5000.0 335.0963 2620700.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000122 PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB5 (LMFA03020010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=BISQPGCQOHLHQK-HDNPQISLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000122 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000122 SCANS=985 58.8667 40000.0 59.3 13333.0 71.0583 91667.0 108.9529 53333.0 112.7 7500.0 113.0767 31667.0 114.6625 9166.6667 115.0786 11667.0 122.71 15833.0 123.1455 25833.0 129.1184 305830.0 134.6786 12500.0 135.0 20000.0 137.1 5000.0 141.0 40000.0 147.0379 70000.0 148.9 6666.6667 151.061 130830.0 152.9946 111670.0 154.74 77500.0 155.0 43333.0 155.1793 42500.0 158.856 130830.0 161.003 229170.0 162.8583 10833.0 166.9868 135830.0 168.225 11667.0 173.04 38333.0 177.0421 100000.0 179.0569 128330.0 181.0367 154170.0 183.0 5000.0 190.9 19167.0 191.1 19167.0 195.0538 3063300.0 196.86 10833.0 201.0427 245000.0 203.1818 12500.0 205.0442 257500.0 206.1 12500.0 207.1333 25833.0 208.5 13333.0 209.1 10833.0 216.88 17500.0 217.1 17500.0 217.4 6666.6667 219.8 10000.0 220.325 10833.0 222.9 21667.0 228.8804 75833.0 230.8853 45833.0 232.9375 20833.0 235.0 5000.0 242.9619 56667.0 244.6 12500.0 244.8357 9166.6667 245.2 5833.3333 246.8 5000.0 247.2 5000.0 248.7 57500.0 249.0361 142500.0 251.0061 53333.0 253.1078 107500.0 254.8 25000.0 255.075 8333.3333 260.9 9166.6667 261.1 7500.0 264.9687 31667.0 266.7733 20000.0 268.5 29167.0 269.2643 42500.0 271.1873 232500.0 272.8852 263330.0 284.7 9166.6667 289.0 35833.0 289.4 5833.3333 292.8 135000.0 293.1087 37500.0 296.9968 55833.0 305.2 5000.0 312.9468 140830.0 315.0953 597500.0 333.1021 1479200.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000123 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4 (LMFA03040001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=IXAQOQZEOGMIQS-SSQFXEBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000123 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000123 SCANS=986 58.9 4444.4444 59.1 3333.3333 59.4 2222.2222 81.3 7777.7778 95.2 2222.2222 98.8833 10000.0 99.1 6666.6667 99.4 2222.2222 113.2 2222.2222 114.8169 176670.0 115.1336 534440.0 117.1 6666.6667 134.71 10000.0 135.1211 53333.0 135.3917 65556.0 142.8 18889.0 143.02 27778.0 144.025 18889.0 145.0 4444.4444 161.3 3333.3333 162.9 4444.4444 164.9 8888.8889 165.2 3333.3333 166.9 4444.4444 168.8 3333.3333 169.2222 11111.0 171.0 3333.3333 174.7 5555.5556 175.2 5555.5556 176.7 10000.0 177.0286 3333.3333 189.0556 57778.0 192.6 6666.6667 192.86 18889.0 199.4 2222.2222 204.7 4444.4444 206.9 15556.0 207.2143 27778.0 208.9 6666.6667 217.125 176670.0 218.7 3333.3333 219.3 10000.0 227.2 4444.4444 232.6 6666.6667 233.0125 27778.0 233.3 3333.3333 235.0919 238890.0 243.2 3333.3333 245.1 2222.2222 246.8 2222.2222 248.5 2222.2222 250.74 13333.0 251.0 10000.0 251.2 13333.0 253.0 3333.3333 264.7 2222.2222 266.9 4444.4444 268.5 2222.2222 268.8833 10000.0 269.2 4444.4444 270.5 3333.3333 271.1673 87778.0 279.0 4444.4444 279.3 3333.3333 283.1 5555.5556 286.7 2222.2222 289.1814 130000.0 290.6 10000.0 290.9812 45556.0 291.8 3333.3333 293.2 6666.6667 302.6 2222.2222 307.135 98889.0 308.6333 17778.0 308.9778 5555.5556 310.725 17778.0 311.0167 28889.0 314.8 13333.0 315.1667 26667.0 322.8 2222.2222 323.25 4444.4444 330.895 100000.0 332.9 13333.0 333.179 10000.0 351.0808 680000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000124 PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Protectin DX (LMFA04040003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-XLBFCUQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000124 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000124 SCANS=987 58.9605 38000.0 68.9 4000.0 92.7 18000.0 93.1273 34000.0 97.0625 12667.0 107.1 4666.6667 108.1143 24000.0 110.0 20667.0 111.1462 30667.0 113.0091 74667.0 123.0083 546000.0 134.75 7333.3333 135.0 5333.3333 135.9834 310670.0 136.7034 44000.0 137.1 40667.0 137.2789 67333.0 146.9 4666.6667 147.3 4000.0 150.7 9333.3333 151.0727 26000.0 153.0364 2830700.0 161.1216 58000.0 162.9958 32000.0 163.4 5333.3333 168.8 5333.3333 175.02 8666.6667 177.1259 65333.0 178.72 6666.6667 179.1375 23333.0 181.0775 254000.0 183.3 4000.0 186.2 7333.3333 187.0 4000.0 187.225 4666.6667 188.1 90667.0 189.0077 26000.0 194.9207 167330.0 197.06 10000.0 199.2162 36667.0 200.9169 72000.0 202.84 9333.3333 203.2 11333.0 205.0962 60000.0 206.0684 321330.0 217.037 304000.0 219.0 51333.0 220.7 6666.6667 221.1167 22000.0 223.1186 70667.0 226.84 11333.0 227.17 40667.0 228.0 10667.0 228.8647 22667.0 230.7 8666.6667 233.0 33333.0 234.7 8000.0 235.2 10667.0 241.175 8666.6667 243.0316 84667.0 244.8846 106000.0 245.2 43333.0 245.355 43333.0 246.1 14000.0 247.1368 92667.0 251.2 12000.0 252.9667 17333.0 254.953 278670.0 259.1 8666.6667 259.28 14000.0 261.0739 268670.0 264.7 4666.6667 268.8 14667.0 270.8286 31333.0 271.075 39333.0 271.3 8666.6667 272.1655 302670.0 274.8992 146000.0 276.9694 86000.0 278.9872 84000.0 288.8333 13333.0 289.1 5333.3333 290.0417 64667.0 290.7474 15333.0 292.6 7333.3333 294.9217 30000.0 297.1846 238670.0 298.988 175330.0 311.0143 17333.0 315.1367 102000.0 318.9316 170670.0 322.7 6000.0 322.9 18667.0 323.1773 32000.0 338.9548 169330.0 341.1378 194000.0 359.0761 1022000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000125 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB1 (LMFA03010131) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 INCHIAUX=YBHMPNRDOVPQIN-VSOYFRJCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000125 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000125 SCANS=988 57.0409 83333.0 58.9684 38095.0 82.9224 47143.0 84.7 7619.0476 85.0143 15238.0 95.0766 54762.0 96.9826 30000.0 109.2462 19048.0 113.0516 2512400.0 123.067 370000.0 124.9067 37143.0 137.0091 106190.0 148.8762 54762.0 156.9917 12381.0 159.0 18095.0 160.9394 51429.0 162.9605 63810.0 163.4 7619.0476 165.006 67143.0 166.7857 10952.0 171.21 49048.0 177.0994 813810.0 180.965 22857.0 182.7083 21429.0 185.0839 688100.0 186.9481 39048.0 190.9622 111900.0 193.1136 17619.0 197.1024 165240.0 199.14 9523.8095 202.9787 107620.0 203.356 173810.0 206.1179 77143.0 209.0818 2585700.0 210.9621 122860.0 214.8053 25238.0 217.1579 40000.0 219.0298 132380.0 221.0769 3677100.0 222.8 5238.0952 223.2222 10000.0 226.9192 42857.0 228.9304 40000.0 229.3 7619.0476 230.9131 103810.0 232.91 31905.0 234.9531 125240.0 244.9 9047.619 246.9024 43333.0 248.9864 38571.0 250.819 25238.0 252.6 27143.0 254.615 10476.0 255.0958 65238.0 266.8847 94286.0 273.2 165240.0 274.5 8571.4286 275.0182 86667.0 294.966 114290.0 314.948 61905.0 317.1348 390950.0 335.1254 352380.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000126 PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB2 (LMFA03010018) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 INCHIAUX=PRFXRIUZNKLRHM-HKVRTXJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000126 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000126 SCANS=989 175.024 297220.0 194.9732 53889.0 205.8963 34444.0 206.2339 86111.0 207.0315 347220.0 209.0374 86111.0 216.8 18333.0 219.1053 159440.0 235.0428 643890.0 271.0813 181110.0 272.6 23889.0 272.92 63889.0 289.1454 176670.0 292.7182 98333.0 293.0913 36111.0 312.8913 177780.0 315.1203 1260600.0 333.1323 7300000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000127 PEPMASS=331.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB3 (LMFA03010141) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1 INCHIAUX=DQRGQQAJYRBDRP-UNBCGXALSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000127 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000127 SCANS=990 58.8 10455.0 95.0 2727.2727 108.9636 125450.0 110.8763 21364.0 112.9979 75909.0 122.75 7727.2727 123.1536 25000.0 132.8286 13636.0 133.255 8636.3636 135.0 6363.6364 135.2 4090.9091 135.4 2727.2727 136.8286 20909.0 137.25 20455.0 142.964 18636.0 144.7 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226.9655 123640.0 228.4 2727.2727 228.8 5000.0 229.2917 10455.0 229.9805 20909.0 230.4 2727.2727 230.9593 36364.0 232.3 2727.2727 233.0772 296360.0 235.0089 461820.0 236.968 27727.0 241.2 5000.0 242.7 9545.4545 243.0727 17727.0 243.9 6363.6364 244.1 3181.8182 245.0587 43636.0 246.9137 125450.0 248.9273 225000.0 250.825 78182.0 251.2 10000.0 252.7 5454.5455 256.2 3181.8182 256.86 5454.5455 259.1 4090.9091 260.9 11364.0 261.2118 5909.0909 262.0418 552730.0 263.02 16818.0 264.74 13636.0 265.0429 3636.3636 265.3 8181.8182 266.8657 72727.0 269.1769 250000.0 270.9663 224550.0 272.7417 5454.5455 273.9934 85455.0 275.9125 12273.0 276.4 2727.2727 282.9056 34091.0 287.1422 310910.0 287.9 3181.8182 288.31 5454.5455 289.0488 70000.0 290.9319 177270.0 295.1313 24545.0 299.03 4090.9091 302.945 22727.0 310.913 239090.0 313.1023 639090.0 329.0846 23636.0 331.0866 1790500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000128 PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - 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70588.0 335.1575 151180.0 352.9941 227060.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000129 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2 (LMFA03010004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000129 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000129 SCANS=994 113.08 41333.0 176.7 10667.0 189.0966 1594700.0 192.8769 14000.0 203.0333 12000.0 207.1185 68667.0 208.8953 536000.0 215.0615 46000.0 217.0 93333.0 226.9105 215330.0 230.9 19333.0 231.2242 20000.0 233.0497 3560700.0 242.8571 19333.0 246.9597 234670.0 249.0375 16667.0 250.9623 192670.0 266.8551 107330.0 267.3 8000.0 268.9424 271330.0 271.1272 4818700.0 286.8062 23333.0 287.1567 71333.0 289.1233 89333.0 290.8873 139330.0 297.0829 62667.0 307.0417 48000.0 310.8125 96667.0 315.1161 2538700.0 330.8818 87333.0 333.0956 261330.0 350.9326 306000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012A PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2-d4 (LMFA03010007) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 INCHIAUX=BHMBVRSPMRCCGG-DCNIGHKFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012A SCANS=995 59.0 3157.8947 112.5 11579.0 113.0 51053.0 163.1 3157.8947 180.9915 41579.0 190.875 40000.0 193.0888 686840.0 202.8 4736.8421 204.9125 13684.0 207.2 4736.8421 209.16 5789.4737 211.05 34737.0 212.88 28421.0 219.0152 25789.0 226.9 3157.8947 228.9 3157.8947 230.9507 101580.0 232.65 8947.3684 234.8273 22105.0 235.1 5789.4737 237.0705 2227400.0 238.8727 18421.0 239.3 3684.2105 241.2 3684.2105 244.9 3684.2105 247.0 3684.2105 250.9495 96316.0 253.3 11579.0 255.0333 117370.0 260.9 3684.2105 261.1 3684.2105 267.2 4210.5263 271.1027 75263.0 272.9753 81579.0 275.159 2286300.0 290.7182 11579.0 291.0 6842.1053 293.0929 22105.0 293.4214 6842.1053 294.9775 138950.0 300.9 13684.0 301.5 3157.8947 310.76 13684.0 311.12 6842.1053 314.5 14737.0 314.9682 30000.0 319.1877 1884200.0 334.8695 61579.0 337.125 165790.0 354.9789 240530.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012B PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD3 (LMFA03010142) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=ANOICLBSJIMQTA-WXGBOJPQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012B SCANS=996 58.8909 30500.0 112.6 11500.0 112.9211 15500.0 142.8 11000.0 143.1091 22500.0 158.925 8500.0 180.9 6000.0 189.0812 744500.0 200.6333 15500.0 201.05 9500.0 201.8 5000.0 205.1 5000.0 206.896 37000.0 212.5167 10000.0 212.98 18500.0 214.9214 36500.0 215.2545 9500.0 216.94 55000.0 221.0316 15500.0 221.2 15500.0 224.935 44500.0 226.9125 6500.0 228.35 8000.0 230.7933 16500.0 233.0757 1480500.0 235.2667 41500.0 241.08 12000.0 244.9467 61500.0 248.8125 12000.0 251.04 64000.0 264.9592 54000.0 266.95 59000.0 269.1225 2335500.0 285.2667 22500.0 287.141 46500.0 288.9971 63000.0 295.1 3500.0 295.3 3500.0 308.941 32000.0 313.0819 246000.0 328.9385 49500.0 331.1556 71500.0 349.0056 141000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012C PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE1 (LMFA03010134) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012C SCANS=997 210.9295 118330.0 220.8541 46667.0 221.2132 115000.0 235.0751 2592800.0 249.0795 72778.0 270.9031 144440.0 273.1537 787220.0 292.9301 88333.0 317.1469 8295000.0 335.1472 1157200.0 352.973 243330.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012D PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2 (LMFA03010003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012D SCANS=998 173.9214 32222.0 175.0303 75000.0 176.8762 25556.0 187.0 7777.7778 189.0707 1014400.0 192.7429 25556.0 206.7071 12778.0 206.9 45000.0 207.1424 90000.0 208.8617 570000.0 216.922 102220.0 219.0375 52222.0 221.2 8888.8889 226.8808 173890.0 233.0398 575000.0 235.051 139440.0 246.9462 97778.0 266.8545 70556.0 268.8853 302780.0 271.1174 4360000.0 286.7 10000.0 287.1385 11667.0 289.1559 79444.0 290.892 98333.0 296.94 28333.0 308.6133 27222.0 311.0625 48333.0 315.1372 2028900.0 330.9639 55000.0 333.1304 1564400.0 350.9694 178330.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012E PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2-d4 (LMFA03010008) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 INCHIAUX=XEYBRNLFEZDVAW-YOLMOHOWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012E SCANS=999 112.5 13438.0 113.0071 68750.0 161.1 3125.0 179.1346 35938.0 180.91 56250.0 191.0698 29375.0 193.1219 426880.0 198.7375 9062.5 199.3625 10625.0 207.0 10000.0 209.0 2812.5 210.9286 61875.0 212.8814 32500.0 223.0172 27813.0 230.9925 69375.0 235.0308 15625.0 237.0744 358130.0 239.0587 60938.0 243.1 3750.0 250.9875 73750.0 253.0361 25313.0 254.8294 20938.0 255.1833 3125.0 267.0188 7187.5 270.9207 52500.0 272.9448 63438.0 275.1736 2088100.0 291.0 7187.5 291.2733 2812.5 293.1805 43438.0 294.9676 126880.0 301.4 2812.5 310.9708 11563.0 312.925 10313.0 314.998 43438.0 317.0 3125.0 319.1587 1230000.0 334.9843 51875.0 337.1867 930940.0 355.0093 226250.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012F PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE3 (LMFA03010135) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=CBOMORHDRONZRN-QLOYDKTKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012F SCANS=1001 109.0714 7187.5 112.8879 30938.0 142.5 4062.5 142.9563 10938.0 158.8281 29063.0 160.9816 20625.0 171.2 2500.0 171.7 10625.0 173.07 12500.0 175.0238 25313.0 175.4 2500.0 176.9 5000.0 179.0 4062.5 180.9391 19375.0 184.7 6562.5 184.9412 21875.0 185.2909 30625.0 189.1164 466250.0 201.0216 31875.0 202.1183 42188.0 204.0333 15625.0 205.1 17500.0 206.9133 67813.0 209.0522 44688.0 212.8714 26250.0 215.1815 35625.0 216.9205 72188.0 219.2333 8437.5 221.0523 101560.0 222.9795 64375.0 224.8506 52188.0 227.0 5625.0 230.7 11563.0 231.08 6250.0 233.0703 263440.0 235.1188 40938.0 237.1 2812.5 245.0484 62813.0 246.719 7187.5 247.1917 4062.5 248.8 5937.5 249.2222 6875.0 251.192 16875.0 255.1 3437.5 262.0895 130310.0 264.6 13125.0 264.7889 20625.0 265.1067 48750.0 266.9203 87500.0 269.1134 1730900.0 285.031 27813.0 287.0284 42500.0 287.5 5312.5 288.6326 15625.0 289.1459 66250.0 294.965 8125.0 295.2 3437.5 304.6 3125.0 305.0667 5625.0 305.4 2500.0 306.9333 13750.0 308.6 4375.0 308.8571 17500.0 313.0806 417190.0 329.0296 50625.0 331.0734 201250.0 348.9839 119690.0 349.5 4687.5 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012G PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF1alpha (LMFA03010137) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=DZUXGQBLFALXCR-CDIPTNKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012G SCANS=1002 237.0857 73333.0 293.1605 415560.0 301.0182 54444.0 301.32 135560.0 311.1578 3168900.0 319.1756 707780.0 335.04 66667.0 337.1768 748890.0 355.2052 8380000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012H PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF2alpha (LMFA03010002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012H SCANS=1003 210.937 123080.0 217.1633 110770.0 235.0623 192310.0 247.0737 116150.0 254.99 60000.0 270.7 85385.0 271.0257 130770.0 273.1851 273080.0 291.0965 770770.0 292.85 86923.0 299.1725 270000.0 309.1475 3143800.0 317.1841 656150.0 335.1546 1086200.0 353.1826 12279000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012I PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF3alpha (LMFA03010138) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-SAMSIYEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012I SCANS=1004 176.9818 35556.0 193.0571 63889.0 208.9218 679440.0 216.9111 91111.0 217.2 27778.0 219.1225 70000.0 226.8506 147220.0 234.9023 82222.0 235.3578 145560.0 244.9073 36111.0 245.2 93889.0 245.3795 113330.0 247.0419 68889.0 253.1093 106670.0 267.1056 13333.0 268.8601 303890.0 271.2227 184440.0 278.95 43333.0 286.9 12222.0 289.0895 267780.0 290.9415 97778.0 297.1208 190000.0 307.0983 2102800.0 315.1187 230000.0 331.0333 37222.0 333.1258 606110.0 351.1414 6160000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012J PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E1 (LMFA03140003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 INCHIAUX=AOPOCGPBAIARAV-OTBJXLELSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012J SCANS=1005 58.8125 10500.0 59.1 2000.0 59.3 3000.0 68.7 5500.0 69.075 3500.0 69.4 1500.0 70.6 1500.0 70.9071 13000.0 71.3 4500.0 88.9 1500.0 92.9 4500.0 93.12 4000.0 107.1632 115500.0 108.0 1500.0 108.9146 29500.0 109.4 2000.0 111.05 3500.0 112.9048 31000.0 114.5667 6500.0 114.8313 11500.0 115.2286 5000.0 118.6 2000.0 118.8 1500.0 119.025 2000.0 119.3 2000.0 121.3 2000.0 123.0333 2500.0 123.3 1500.0 129.0192 182000.0 132.85 3000.0 135.05 4000.0 137.1 2500.0 140.6 1500.0 141.1 4000.0 142.8333 27500.0 144.5 3000.0 145.0 2500.0 147.3 2500.0 148.6 1500.0 149.1286 13000.0 150.7 8000.0 151.2 3500.0 152.9239 202500.0 154.9571 77000.0 156.6 1500.0 158.3 3000.0 158.8869 56500.0 160.9767 317500.0 163.1 2500.0 164.6667 3000.0 164.9 2500.0 167.075 40000.0 168.1 2000.0 171.3 1500.0 172.92 3000.0 175.18 8000.0 176.775 6500.0 177.0 3500.0 177.3 21500.0 179.0393 268000.0 181.0429 82500.0 184.8 3000.0 185.175 1500.0 186.9167 8000.0 187.2563 6000.0 188.7 1500.0 189.1 2000.0 191.0 4000.0 191.2 3000.0 192.7 3000.0 192.9333 2000.0 193.8 2500.0 194.0 1500.0 195.039 797500.0 198.8 19500.0 199.1 19500.0 199.3167 24500.0 200.6 2500.0 201.1143 24500.0 204.0 1500.0 205.0608 597500.0 205.8 17000.0 206.215 22000.0 206.875 19000.0 207.125 6500.0 210.7 3000.0 211.3333 4000.0 212.8429 6500.0 213.2111 20500.0 215.2 20000.0 217.034 86000.0 217.8 1500.0 218.1 2000.0 218.8833 7500.0 219.16 6500.0 219.4 5500.0 220.8 10500.0 221.0 13500.0 221.3643 7000.0 222.9211 45500.0 224.5417 9000.0 225.04 21500.0 225.3 3500.0 227.0 1500.0 227.3 1500.0 229.0811 69500.0 231.2 3000.0 231.4 1500.0 232.8 5000.0 233.1588 17500.0 235.0 3500.0 236.8 1500.0 237.1 1500.0 238.8 3000.0 241.0 9000.0 241.35 4500.0 243.2 2000.0 244.8646 43000.0 246.6 2000.0 247.0 5500.0 247.3 2500.0 248.65 8500.0 249.3 1500.0 250.9111 13000.0 251.2 3000.0 252.9 2000.0 253.28 3000.0 254.75 4500.0 255.1727 10000.0 258.9933 14500.0 260.775 2000.0 264.8174 21000.0 265.22 32000.0 266.91 65500.0 269.0819 90500.0 270.5 2000.0 271.0 11000.0 271.2 3500.0 273.0672 110000.0 276.7 1500.0 277.3 2000.0 284.5818 7500.0 285.15 9000.0 287.1185 53500.0 288.4 6500.0 288.8344 35000.0 290.1 1500.0 291.1525 215500.0 295.3 6000.0 300.85 2000.0 305.1 15000.0 306.7 15000.0 307.1 4000.0 308.8 4500.0 309.0867 7000.0 313.1102 194000.0 328.6895 16000.0 329.1667 11500.0 330.4 1500.0 331.1104 397500.0 349.1178 888000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012K PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D5 (LMFA04030003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=CFOFZYMMJZILHE-XGTWDWJNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012K SCANS=1006 95.2 1111.1111 97.0 3703.7037 97.2 2592.5926 106.8 4444.4444 110.6 2222.2222 111.1 1851.8519 111.3375 1851.8519 112.7 4814.8148 113.0167 14444.0 118.9714 22222.0 121.1 1111.1111 137.425 1111.1111 138.8 1111.1111 141.0048 180000.0 146.6 2222.2222 147.2 1481.4815 151.0 1111.1111 159.325 1111.1111 160.8 1481.4815 161.3 1481.4815 161.8 1111.1111 162.8154 4444.4444 163.4 3333.3333 172.7 2222.2222 173.12 5925.9259 173.4 1111.1111 176.8 1111.1111 179.1 1481.4815 182.9667 2962.963 183.525 1111.1111 184.9 1851.8519 185.7 1851.8519 185.95 1851.8519 194.9214 11111.0 199.1044 220740.0 200.9174 25556.0 202.8 1111.1111 203.2 1111.1111 217.0487 143330.0 222.675 1481.4815 223.2 1481.4815 224.9 2592.5926 226.9706 22593.0 227.5 2962.963 228.8 1481.4815 229.2 1111.1111 233.1 1111.1111 234.7286 3703.7037 242.8375 5925.9259 243.2286 17407.0 244.8 5555.5556 245.1875 2962.963 246.1759 24815.0 248.7 1481.4815 250.9 1111.1111 251.125 1111.1111 252.7 7037.037 252.9 2222.2222 253.075 1111.1111 254.5 1851.8519 255.0385 6296.2963 256.5 2222.2222 258.7 9259.2593 258.9375 5185.1852 259.2333 1851.8519 261.0298 54074.0 262.675 1481.4815 262.9 1481.4815 264.9 3703.7037 266.975 1111.1111 268.6 1481.4815 268.9 3333.3333 271.02 14444.0 272.1 4074.0741 272.6454 10370.0 273.3 2222.2222 274.8 2222.2222 275.1 2592.5926 275.8 1481.4815 276.5 2592.5926 276.86 17778.0 279.139 106300.0 281.0 1481.4815 286.875 4074.0741 288.75 4074.0741 290.0 1851.8519 290.7692 28889.0 292.6 5555.5556 292.9778 8518.5185 295.0929 12593.0 297.1976 49259.0 299.04 66667.0 302.6667 1851.8519 308.7 2222.2222 309.1 1111.1111 309.275 2222.2222 310.6 3333.3333 311.0545 11852.0 315.1192 22593.0 316.225 1111.1111 318.9069 152960.0 323.425 1111.1111 323.6 1481.4815 330.7958 24074.0 338.9621 198890.0 341.0833 31852.0 343.9 1111.1111 358.9407 772590.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012L PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E2 (LMFA03140011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 INCHIAUX=KPRHYAOSTOHNQA-NNQKPOSRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012L SCANS=1007 59.012 30000.0 67.2625 4230.7692 69.0 4230.7692 70.5 2692.3077 70.8188 7307.6923 71.1 6153.8462 71.2833 2307.6923 80.8 4615.3846 81.075 9230.7692 92.5 1538.4615 92.8857 6153.8462 93.275 2307.6923 96.9 1923.0769 106.7 7307.6923 106.9 19231.0 107.1 14615.0 108.9 1538.4615 109.2833 2692.3077 112.8902 31538.0 115.026 770380.0 116.7583 6153.8462 117.2 10385.0 118.98 5769.2308 121.0207 24231.0 121.33 5384.6154 122.6 1923.0769 122.9 1923.0769 123.2 4230.7692 128.5 1538.4615 129.0102 30000.0 131.1 1923.0769 132.6 9230.7692 132.9966 30385.0 134.8 3461.5385 135.1 3461.5385 135.3214 7692.3077 141.0833 8461.5385 142.8 3076.9231 144.6 1538.4615 144.9789 8846.1538 146.8833 9615.3846 147.1125 8076.9231 149.0 2307.6923 153.025 17308.0 154.7276 12308.0 155.12 3846.1538 156.6 4230.7692 156.9 7307.6923 157.3 3076.9231 158.9734 420380.0 161.027 47692.0 164.6 1538.4615 166.9643 10385.0 167.2 1538.4615 168.9824 14231.0 172.9 4615.3846 173.2 2692.3077 175.1 3461.5385 177.04 7692.3077 178.6 1538.4615 179.1 2692.3077 180.5778 7307.6923 180.8 2307.6923 181.07 10769.0 182.65 3461.5385 183.0 5769.2308 184.8333 1538.4615 185.0 5769.2308 185.2 4615.3846 187.0107 17692.0 188.8 4615.3846 189.0 5384.6154 189.3 7307.6923 189.6 2692.3077 190.2 2307.6923 190.7062 43846.0 193.1214 11154.0 195.2 4230.7692 196.91 13462.0 199.1219 203850.0 201.0105 167690.0 203.1227 17692.0 205.1 13077.0 206.8 10385.0 207.0875 13077.0 207.3 2307.6923 208.9351 62692.0 210.7 19231.0 210.9 11538.0 211.0909 11538.0 213.1159 501540.0 214.6167 7692.3077 215.0 2307.6923 215.3 3846.1538 217.1121 203460.0 218.5 2307.6923 219.0778 12308.0 220.9 4615.3846 223.0 1538.4615 225.0417 9230.7692 226.8182 18846.0 228.962 94615.0 230.6741 21923.0 230.8 21923.0 231.1137 47692.0 232.4 2307.6923 232.7893 19231.0 234.8167 17308.0 236.9 3846.1538 237.1125 2692.3077 237.4 1538.4615 238.9 1923.0769 239.2 2692.3077 240.84 6538.4615 242.908 16923.0 243.4 3076.9231 244.7 13462.0 245.0389 21538.0 246.99 8461.5385 249.0422 100380.0 250.9787 63077.0 253.0923 511920.0 254.5 1538.4615 254.9313 11538.0 257.1095 58077.0 258.6 2307.6923 259.1 3461.5385 260.9 8461.5385 261.5 3076.9231 262.8 2307.6923 263.0 1538.4615 263.2 1538.4615 264.9419 20769.0 265.3 5769.2308 266.8083 22308.0 269.0556 37308.0 269.3 3461.5385 271.1416 321150.0 272.885 263080.0 274.1 1923.0769 274.7188 7692.3077 275.0 29231.0 275.3672 68462.0 283.2 1538.4615 284.6 2692.3077 284.9 7692.3077 285.21 4615.3846 288.9773 40385.0 290.9643 29615.0 292.9369 138080.0 294.6 2307.6923 297.1644 50769.0 304.7 5384.6154 305.0333 1538.4615 312.9398 136920.0 315.1058 133080.0 333.0119 513080.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012M PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E4 (LMFA03140013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=LDMMGUBETORQEF-XATCTRGMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012M SCANS=1008 59.0029 60000.0 66.9655 16667.0 68.8875 5294.1176 70.7722 4313.7255 71.1647 8431.3725 81.0145 72941.0 93.0358 38431.0 96.7115 10196.0 97.1381 42353.0 107.0569 30588.0 110.941 42745.0 112.895 28824.0 115.0077 1755300.0 119.0717 317650.0 121.0178 29608.0 123.0352 17451.0 128.9885 69608.0 133.034 21176.0 135.1068 22745.0 137.1 11569.0 141.0125 23529.0 145.0281 27451.0 147.0849 127250.0 147.9021 14706.0 148.3 5882.3529 148.9833 15294.0 153.0016 33137.0 154.9833 19412.0 156.8071 10980.0 158.8267 129220.0 161.0681 91373.0 162.9345 15294.0 167.0367 45294.0 168.9812 8039.2157 170.8963 20196.0 173.0672 1788400.0 175.0291 19020.0 176.9902 27255.0 178.9775 14706.0 181.1294 28824.0 182.9 10588.0 183.1 5294.1176 188.5929 5882.3529 189.0 12941.0 189.3 2549.0196 190.9988 58431.0 192.7 4705.8824 196.9302 20196.0 199.124 653920.0 201.0871 466470.0 202.0 14118.0 202.2792 29216.0 202.9111 22549.0 204.7 4901.9608 205.0902 9019.6078 206.9345 20000.0 208.9177 55686.0 210.4 2941.1765 211.025 24510.0 215.2062 18627.0 217.0751 174120.0 219.0871 39216.0 221.0 27255.0 224.9156 16078.0 226.9714 14314.0 228.9546 99608.0 230.9812 38431.0 233.0 33725.0 235.0955 445490.0 236.95 16667.0 242.725 6666.6667 243.2207 18235.0 245.0051 63922.0 246.0718 223530.0 247.1227 6078.4314 248.9857 119220.0 250.9654 63922.0 253.126 902940.0 261.0074 11569.0 264.9283 46863.0 266.878 26275.0 268.5 7058.8235 269.017 41961.0 271.1699 197840.0 272.9288 264900.0 285.0109 27255.0 289.0161 37451.0 290.9053 36078.0 292.9743 150390.0 297.1151 62745.0 304.9083 11373.0 312.9466 152550.0 315.1164 306270.0 333.0342 639610.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012N PEPMASS=265.1809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-12R-HETE (LMFA01050143) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 INCHIAUX=KBOVKDIBOBQLRS-QCNAHCIUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012N SCANS=1009 80.6 8000.0 96.7 9000.0 97.1 3000.0 108.9806 357000.0 128.575 4000.0 143.0 5000.0 165.1687 40000.0 165.4 10000.0 176.7 4000.0 176.9 3000.0 178.6 11000.0 178.8 7000.0 179.0 5000.0 179.2778 6000.0 180.825 3000.0 183.1 4000.0 195.0 6000.0 197.1 5000.0 198.8 9000.0 199.0 16000.0 203.0714 15000.0 204.6 4000.0 205.1571 30000.0 205.9 3000.0 214.9286 31000.0 216.9107 112000.0 221.0167 24000.0 222.4 4000.0 222.6333 4000.0 223.175 3000.0 224.5 5000.0 225.0731 28000.0 232.6 3000.0 236.8 6000.0 237.1583 15000.0 244.9315 314000.0 246.8 5000.0 247.4 4000.0 250.1 8000.0 264.9961 2060000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012O PEPMASS=369.2283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2 (LMFA03030002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=XNRNNGPBEPRNAR-JQBLCGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012O SCANS=1010 112.9149 190630.0 140.74 14375.0 151.025 15000.0 166.8 3750.0 169.012 2947500.0 176.9867 30000.0 177.4 6875.0 190.8 5625.0 191.1357 9375.0 192.7143 26250.0 193.1133 10000.0 195.0767 2306900.0 204.8 7500.0 210.4 8125.0 210.7957 20000.0 218.8 10625.0 219.04 3750.0 219.3 3750.0 226.8833 8125.0 232.9406 83125.0 236.9 7500.0 244.9158 42500.0 246.93 8125.0 248.76 8750.0 262.8 4375.0 265.0406 64375.0 267.14 3750.0 269.0471 25625.0 279.1 10000.0 284.7 12500.0 284.976 30000.0 286.9568 102500.0 289.1303 300000.0 296.8 3750.0 304.7 7500.0 304.9 5000.0 306.9042 62500.0 307.3091 110000.0 308.9297 111250.0 314.9714 13750.0 315.3 9375.0 325.0034 54375.0 326.5 16250.0 326.9 4375.0 327.19 6250.0 328.6 6875.0 328.981 15000.0 333.0875 38125.0 348.7556 26250.0 349.1 8750.0 351.3 3750.0 369.009 173130.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012P PEPMASS=373.2534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2-d4 (LMFA03030010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 INCHIAUX=XNRNNGPBEPRNAR-LCGOHBJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012P SCANS=1011 113.3 20000.0 173.013 2970000.0 181.3 20000.0 199.145 2410000.0 226.7 20000.0 255.1 30000.0 268.675 40000.0 272.9 20000.0 279.2 20000.0 292.76 110000.0 293.1364 100000.0 310.9375 60000.0 318.9 20000.0 328.8 20000.0 373.0 50000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012Q PEPMASS=371.2439 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB1 (LMFA03030008) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H36O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h12-13,15-18,20-22,25H,2-11,14H2,1H3,(H,23,24)/b13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=JSDWWNLTJCCSAV-VZBVYBAISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012Q SCANS=1012 112.5 8421.0526 112.9 45263.0 140.8 3157.8947 141.0 7368.4211 141.2 3684.2105 171.0652 1791100.0 180.7286 8421.0526 189.5154 5263.1579 189.9692 48421.0 195.0 13684.0 197.1084 1138400.0 203.0 4736.8421 206.8857 12105.0 221.0 6842.1053 234.7948 53684.0 238.8 4210.5263 243.1 4736.8421 246.7 5789.4737 247.1714 10000.0 266.8435 32632.0 270.7 3157.8947 270.975 10526.0 286.7818 3684.2105 287.25 6842.1053 289.0722 106840.0 291.1699 187890.0 292.95 11053.0 307.2 6842.1053 309.1916 83158.0 311.0571 61053.0 311.4 5789.4737 316.8 12632.0 317.3 7894.7368 327.122 70526.0 328.6 4210.5263 328.9 5789.4737 330.89 11053.0 338.9227 31053.0 339.1 22105.0 339.4714 5263.1579 350.7143 10000.0 351.05 8421.0526 351.4 4210.5263 352.9 21053.0 370.9452 132110.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012R PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB3 (LMFA03030006) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=OYPPJMLKAYYWHH-NXJDUNGTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012R SCANS=1013 94.8 2727.2727 113.0091 55455.0 140.5 4545.4545 141.0 3636.3636 169.0148 1000900.0 177.1 13636.0 177.4 2727.2727 180.5 1818.1818 189.0 1818.1818 190.9353 62727.0 192.7143 31818.0 193.0 31818.0 193.2 10909.0 195.1044 686360.0 198.8 2727.2727 199.2 6363.6364 200.925 2727.2727 203.0 50000.0 204.4 2727.2727 206.6 9090.9091 208.9304 55455.0 216.5 1818.1818 216.9 7272.7273 217.1778 4545.4545 218.9071 38182.0 222.8 3636.3636 224.7 2727.2727 230.6 1818.1818 232.8167 8181.8182 235.1 20909.0 238.825 2727.2727 239.2 7272.7273 241.4 1818.1818 242.7 10909.0 243.0 7272.7273 253.2 1818.1818 261.2 2727.2727 262.675 11818.0 263.0125 23636.0 264.7 3636.3636 264.9 1818.1818 265.1 3636.3636 266.9 8181.8182 282.6625 19091.0 283.09 12727.0 284.9298 177270.0 286.8286 18182.0 287.2875 10000.0 288.8 3636.3636 299.1 2727.2727 302.7222 10000.0 302.9 10000.0 304.9 9090.9091 305.1 4545.4545 306.8684 99091.0 308.025 2727.2727 312.8 4545.4545 323.1 10909.0 323.3 2727.2727 324.6 6363.6364 325.0 8181.8182 326.9 4545.4545 327.2 2727.2727 330.525 4545.4545 331.2 2727.2727 339.0 2727.2727 346.6 7272.7273 347.0 3636.3636 348.76 19091.0 367.0233 107270.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012S PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=delta-12-PGJ2 (LMFA03010020) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 INCHIAUX=TUXFWOHFPFBNEJ-GJGHEGAFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012S SCANS=1017 158.8176 141760.0 160.9 5882.3529 174.9368 37059.0 187.0571 30000.0 189.0645 2422400.0 201.005 142350.0 203.025 58824.0 207.2235 52941.0 208.8913 50000.0 209.2 61765.0 210.9857 14706.0 214.9662 71176.0 217.1069 56471.0 227.2111 22353.0 228.8698 122940.0 230.9384 98235.0 233.0746 2008200.0 234.7 24118.0 235.1177 60588.0 242.7444 14118.0 243.0 17059.0 244.9706 31765.0 248.9701 112940.0 251.025 48824.0 253.0375 69412.0 265.1818 41176.0 268.9143 49412.0 269.3 7647.0588 271.1358 4294700.0 272.9653 271760.0 288.8956 37647.0 289.2625 15882.0 290.9571 18824.0 292.9831 127650.0 297.1926 69412.0 312.9217 179410.0 315.1128 904710.0 333.0102 492940.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012T PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Delta17, 6-keto PGF1a (LMFA03010149) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3-,11-10+/t14-,16+,17+,18+,19-/m0/s1 INCHIAUX=HFKNJQYMAGMXTR-CAPHXMBKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012T SCANS=1018 112.9425 43958.0 190.9423 64792.0 192.8537 36875.0 202.9143 55000.0 207.0849 48125.0 208.7891 37917.0 215.0 8333.3333 218.959 26250.0 222.9261 12708.0 232.9708 36458.0 234.8765 19583.0 243.0173 68958.0 260.9792 19375.0 261.3 4583.3333 262.9494 51667.0 264.6778 14167.0 265.2 7291.6667 269.1176 14792.0 282.9684 40625.0 284.9423 133750.0 287.0941 78750.0 302.9032 23750.0 305.1281 112500.0 306.8432 110420.0 313.1416 117920.0 323.0828 106670.0 324.7339 17083.0 325.085 8541.6667 326.8114 8958.3333 327.1531 17083.0 331.1156 173750.0 346.8975 21250.0 349.1171 222500.0 367.1532 2086000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012U PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Maresin 2 (LMFA04050004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 INCHIAUX=ALWYOLKNLLFCAY-GYROAIJESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012U SCANS=1019 58.0 1739.1304 59.1 6521.7391 66.9 3043.4783 67.3 2173.913 68.9 3478.2609 72.8 5217.3913 80.8 3043.4783 82.9 2173.913 93.0 3043.4783 94.7 1739.1304 95.1 2608.6957 99.0 2608.6957 99.3 1739.1304 107.2 4347.8261 108.8 1739.1304 109.0 1739.1304 109.2 1739.1304 112.8 3913.0435 112.8 3913.0435 113.1 4347.8261 118.8 1739.1304 119.2 2608.6957 121.0 10000.0 130.6 1739.1304 132.9 6956.5217 133.7 2608.6957 134.2 4347.8261 136.8 2608.6957 137.3 2173.913 144.9 2608.6957 147.0 36957.0 149.2 7826.087 151.1 6956.5217 159.0 23913.0 159.8 2608.6957 160.1 5652.1739 160.3 2608.6957 160.9 1739.1304 161.1 2608.6957 165.1 2608.6957 167.2 27826.0 170.9 2608.6957 171.1 3043.4783 172.8 9565.2174 173.2 9565.2174 175.2 1739.1304 177.0 37391.0 178.8 1739.1304 180.9 3478.2609 181.1 2173.913 183.2 1739.1304 185.0 2608.6957 186.4 1739.1304 187.0 16522.0 187.9 14348.0 188.9 3913.0435 189.2 4347.8261 191.1 33913.0 193.0 7826.087 195.2 15217.0 201.0 39130.0 203.1 20000.0 204.8 3043.4783 205.2 5217.3913 207.3 1739.1304 208.8 1739.1304 214.6 2173.913 215.1 2173.913 215.9 2173.913 217.0 160870.0 217.7 1739.1304 218.8 2608.6957 219.3 2173.913 221.3 103910.0 230.7 2608.6957 231.2 3478.2609 232.1 113910.0 232.8 1739.1304 233.0 4347.8261 233.3 2173.913 234.8 2173.913 242.8 4347.8261 243.1 3043.4783 245.1 1739.1304 249.1 11304.0 250.8 1739.1304 253.0 1739.1304 255.2 9130.4348 259.1 3043.4783 270.6 1739.1304 271.3 1739.1304 272.7 1739.1304 274.6 2608.6957 274.9 2608.6957 274.9 2608.6957 276.9 24348.0 278.4 2173.913 279.2 27826.0 280.9 1739.1304 290.6 3043.4783 290.8 2608.6957 291.1 3913.0435 293.2 3913.0435 295.2 2173.913 297.2 11739.0 299.2 8260.8696 310.9 2608.6957 315.3 3043.4783 318.9 13043.0 323.0 3478.2609 323.3 4347.8261 338.3 1739.1304 338.8 15217.0 341.0 5652.1739 341.4 4782.6087 343.9 1739.1304 358.9 30435.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012V PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Neuroprotectin D1 (LMFA04040001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-SFVBTVKNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012V SCANS=1020 58.6 2000.0 59.2 2000.0 69.0 2000.0 92.6 2666.6667 92.9 3333.3333 93.3 4000.0 101.1 2000.0 108.3 2000.0 109.8 2000.0 110.0 2666.6667 111.0 2666.6667 112.7 3333.3333 113.0 3333.3333 113.3 2666.6667 123.0 24667.0 135.9 22000.0 136.9 10667.0 148.9 2000.0 150.6 2666.6667 151.1 2666.6667 153.1 76667.0 160.6 2000.0 161.2 4000.0 163.0 2000.0 163.2 2000.0 171.0 2000.0 172.9 8000.0 173.2 3333.3333 175.2 2000.0 180.7 3333.3333 180.9 2000.0 181.2 3333.3333 188.2 10667.0 189.0 2666.6667 190.9 2666.6667 192.6 2000.0 195.1 17333.0 196.9 2666.6667 197.2 4000.0 199.0 2000.0 199.3 4000.0 200.9 54000.0 202.9 2000.0 204.6 2000.0 205.2 4666.6667 206.0 50000.0 215.1 2666.6667 217.0 180000.0 217.8 2666.6667 221.1 2666.6667 223.1 5333.3333 226.8 2000.0 227.0 2666.6667 227.2 2000.0 232.8 2000.0 235.0 3333.3333 240.9 2000.0 241.3 2000.0 242.6 2000.0 243.0 5333.3333 244.9 6000.0 245.1 7333.3333 245.4 5333.3333 245.9 2000.0 246.7 2666.6667 247.0 4000.0 247.2 3333.3333 254.4 3333.3333 254.9 11333.0 255.2 8000.0 258.7 2000.0 259.0 3333.3333 261.2 7333.3333 262.9 2000.0 268.7 2000.0 269.2 2000.0 270.8 2000.0 271.2 2000.0 271.4 2000.0 272.1 9333.3333 275.0 4000.0 275.3 4666.6667 276.9 30667.0 279.0 4000.0 289.0 2000.0 289.7 4000.0 290.3 6000.0 296.7 4000.0 297.1 9333.3333 298.6 2000.0 298.9 7333.3333 315.1 2666.6667 315.4 2666.6667 318.8 9333.3333 319.1 6000.0 319.4 4000.0 339.1 4000.0 340.7 2000.0 341.0 6000.0 341.3 3333.3333 344.0 2000.0 359.1 22000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012W PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(11)-EpDPE (LMFA04000035) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012W SCANS=1021 56.9 3684.2105 57.2 3684.2105 58.7 6842.1053 59.1 7368.4211 66.9 6842.1053 67.3 10526.0 73.2 4210.5263 92.7 5263.1579 93.0 5789.4737 94.7 15789.0 95.2 17368.0 107.0 6842.1053 109.0 5789.4737 118.7 7368.4211 119.0 6842.1053 119.2 6842.1053 121.2 112630.0 125.2 3684.2105 133.1 7894.7368 135.2 65789.0 136.8 5789.4737 145.1 3684.2105 147.3 7368.4211 149.1 66842.0 151.9 4210.5263 153.2 333160.0 158.9 3684.2105 159.3 4210.5263 161.3 27895.0 162.9 7894.7368 164.9 24737.0 174.9 4210.5263 177.3 6315.7895 181.1 22105.0 189.2 11053.0 190.0 46316.0 190.9 7368.4211 191.2 4736.8421 191.4 3684.2105 192.8 15263.0 193.3 11579.0 194.2 31053.0 201.3 3684.2105 203.1 4210.5263 205.1 5263.1579 207.1 5789.4737 209.2 4736.8421 227.3 13158.0 239.2 4736.8421 243.1 3684.2105 245.2 5789.4737 253.2 4210.5263 255.2 5263.1579 258.7 4736.8421 260.8 4210.5263 261.2 4736.8421 271.2 3684.2105 281.2 28947.0 283.0 13684.0 299.2 14211.0 303.0 14737.0 323.2 13158.0 324.9 4736.8421 342.5 10000.0 343.3 30000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012X PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10,11-DiHDPE (LMFA04000040) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=OAZUCYZBXHOCES-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012X SCANS=1022 72.9 14074.0 94.7 2592.5926 95.2 2222.2222 112.7 2962.963 121.0 8148.1481 125.3 2222.2222 135.2 3333.3333 136.7 2592.5926 137.1 2222.2222 138.9 2592.5926 139.2 2962.963 149.1 29259.0 153.2 200370.0 161.1 2962.963 164.9 3703.7037 165.1 4814.8148 165.3 2222.2222 167.2 26667.0 177.0 2962.963 177.2 2592.5926 179.2 4814.8148 181.3 9629.6296 183.0 25926.0 189.1 9259.2593 189.6 2222.2222 189.9 2222.2222 190.3 3333.3333 193.2 17778.0 194.2 5925.9259 197.1 2592.5926 201.0 2592.5926 202.9 7777.7778 206.9 20370.0 211.1 33333.0 217.0 25556.0 217.8 2592.5926 218.1 3703.7037 218.4 2592.5926 218.9 5185.1852 219.1 4814.8148 219.3 4074.0741 228.9 2592.5926 236.6 2222.2222 237.0 2222.2222 243.4 2592.5926 245.0 2592.5926 254.8 4074.0741 257.2 2592.5926 260.8 2592.5926 271.0 2222.2222 279.0 7777.7778 281.3 12593.0 296.9 2592.5926 299.3 5555.5556 301.1 6666.6667 317.1 2962.963 321.2 5555.5556 325.4 4814.8148 341.2 8888.8889 343.4 14815.0 361.4 115560.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012Y PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-epi-10-F4t-NeuroP (LMFA04010050) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=JXCVDPPSQVTMJG-MBNBNMNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012Y SCANS=1023 59.2 1764.7059 109.9 3529.4118 110.2 2352.9412 112.8 1176.4706 113.1 1764.7059 132.9 1176.4706 137.0 1176.4706 143.7 1764.7059 143.9 1764.7059 153.0 30588.0 156.1 1764.7059 158.7 1764.7059 158.9 2352.9412 159.1 1764.7059 160.7 1764.7059 160.9 2352.9412 161.3 2352.9412 168.8 1764.7059 174.8 2941.1765 177.1 2352.9412 179.0 10588.0 179.4 5882.3529 180.9 1764.7059 181.2 1176.4706 188.9 1176.4706 192.8 1176.4706 193.1 1176.4706 194.8 1176.4706 197.3 1764.7059 200.9 10588.0 201.2 7058.8235 202.6 2352.9412 203.1 4117.6471 204.8 1764.7059 205.4 3529.4118 212.6 4117.6471 213.0 5882.3529 213.0 5882.3529 213.2 5882.3529 217.0 25294.0 218.1 5882.3529 219.1 20000.0 219.8 1764.7059 220.1 1176.4706 221.5 1176.4706 224.9 1176.4706 232.8 2941.1765 233.3 1176.4706 234.6 1176.4706 235.1 2941.1765 240.5 1176.4706 243.0 1764.7059 245.0 1176.4706 252.8 1764.7059 258.7 2941.1765 259.4 2941.1765 269.0 1176.4706 270.9 2352.9412 271.4 2352.9412 272.9 1176.4706 273.3 2352.9412 274.8 1176.4706 276.9 2941.1765 279.3 2352.9412 279.5 2352.9412 285.3 1176.4706 286.9 2352.9412 287.2 1764.7059 289.3 1176.4706 291.8 1176.4706 292.6 2941.1765 293.2 1764.7059 294.5 5294.1176 295.0 8235.2941 297.1 1764.7059 297.4 1176.4706 312.8 1764.7059 313.3 1176.4706 314.8 2941.1765 315.4 5294.1176 317.1 3529.4118 322.9 2352.9412 323.2 2352.9412 332.5 2352.9412 333.4 5882.3529 334.6 1176.4706 341.3 5882.3529 345.0 1176.4706 356.9 1176.4706 357.1 1764.7059 357.3 1764.7059 359.1 5882.3529 359.4 6470.5882 377.3 87059.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000012Z PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-10-HDoHE (LMFA04000027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=DDCYKEYDTGCKAS-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000012Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000012Z SCANS=1025 58.9 3076.9231 59.3 3076.9231 69.1 2307.6923 81.2 2307.6923 82.9 2307.6923 93.1 4615.3846 94.8 3076.9231 95.3 2307.6923 97.0 2307.6923 106.7 2692.3077 109.0 6923.0769 112.8 3461.5385 117.0 5000.0 118.9 3076.9231 120.9 8461.5385 122.9 2692.3077 133.2 3461.5385 135.1 11538.0 136.9 8846.1538 144.9 2307.6923 145.2 2692.3077 146.9 2692.3077 147.1 3461.5385 149.3 4615.3846 150.8 2307.6923 151.9 3076.9231 153.0 213080.0 159.0 2692.3077 161.2 76923.0 163.2 10769.0 174.9 6538.4615 175.1 6153.8462 178.8 5384.6154 179.3 2307.6923 181.0 83077.0 186.6 2692.3077 187.1 2307.6923 189.3 20000.0 190.2 27308.0 190.7 2307.6923 191.1 4615.3846 193.1 4615.3846 193.4 2307.6923 200.9 9615.3846 203.0 2307.6923 204.8 4230.7692 217.0 2692.3077 218.6 3076.9231 221.0 3076.9231 227.1 16154.0 228.8 2307.6923 229.1 2307.6923 231.2 3076.9231 235.0 3076.9231 243.2 3461.5385 244.9 2307.6923 247.1 2307.6923 253.1 2692.3077 255.1 3076.9231 260.9 8846.1538 263.1 3846.1538 279.2 2692.3077 281.2 71923.0 283.2 8846.1538 294.8 2692.3077 299.0 11923.0 299.5 13077.0 302.9 8461.5385 323.2 12308.0 325.4 14615.0 343.2 38462.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000130 PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8(E),12(Z)-10-HODE (LMFA02000436) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/CCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ INCHIAUX=XUDNDTZOWNNWHA-UEAALKJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000130 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000130 SCANS=1026 136.9 28333.0 155.1895 133330.0 183.0132 835000.0 228.7 10000.0 229.05 23333.0 247.2 11667.0 255.0 11667.0 266.9 41667.0 267.1 25000.0 275.0533 30000.0 277.2182 106670.0 294.9934 543330.0 295.7667 26667.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000131 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11(12)-EpETE (LMFA03000002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=QHOKDYBJJBDJGY-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000131 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000131 SCANS=1027 56.8 2800.0 57.1 4000.0 58.9 14800.0 66.8 3200.0 67.0 2400.0 68.7 5200.0 70.7 2400.0 71.0 4000.0 71.3 2400.0 81.0 6400.0 81.3 5200.0 83.1 2400.0 92.9 3600.0 93.3 4400.0 95.3 10000.0 96.7 2400.0 107.0 12400.0 109.1 23200.0 119.3 2400.0 121.2 18800.0 123.0 3200.0 133.0 6800.0 135.0 29600.0 136.6 8400.0 141.2 22800.0 143.0 3200.0 145.0 6400.0 146.7 2400.0 147.0 3600.0 147.3 3200.0 149.2 28000.0 149.9 7600.0 150.4 9200.0 151.1 8000.0 152.6 4400.0 152.9 6000.0 153.1 6400.0 158.7 4000.0 160.6 2800.0 161.2 5600.0 163.1 24800.0 165.1 6400.0 167.1 201600.0 172.8 2800.0 175.2 4400.0 175.9 3600.0 176.3 2800.0 176.8 6800.0 177.0 7600.0 179.1 100400.0 179.8 8400.0 180.2 4800.0 181.1 4000.0 184.8 2400.0 188.6 2400.0 188.8 4000.0 189.2 4400.0 190.9 13200.0 193.3 3200.0 195.1 30000.0 201.4 12400.0 204.9 2400.0 207.3 19200.0 208.1 32400.0 209.2 4800.0 210.8 2400.0 211.2 2800.0 213.1 4400.0 214.7 4000.0 217.1 3600.0 218.7 3600.0 221.1 4800.0 221.4 2400.0 223.1 3600.0 227.0 3200.0 227.5 2400.0 228.9 3200.0 232.7 4800.0 232.9 3600.0 234.9 54800.0 248.9 3200.0 249.1 4400.0 253.0 2800.0 255.1 46800.0 257.0 11200.0 259.2 2400.0 266.7 2800.0 267.0 2800.0 269.0 3200.0 272.7 6000.0 273.2 16800.0 276.9 8400.0 277.2 10400.0 281.3 3600.0 289.1 2800.0 289.3 5200.0 297.0 10800.0 299.4 19200.0 317.2 48800.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000132 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-EpETrE (LMFA03080004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10- INCHIAUX=DXOYQVHGIODESM-KROJNAHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000132 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000132 SCANS=1028 58.8783 78750.0 68.975 31667.0 80.9214 31250.0 106.9833 99167.0 132.9231 24167.0 135.0497 207080.0 139.0134 123330.0 140.9084 78750.0 149.0367 317920.0 151.0884 66250.0 153.0435 92917.0 154.7 11250.0 155.0 28750.0 161.0958 20417.0 163.0347 362920.0 165.1625 49167.0 167.0452 3644600.0 169.1606 114170.0 177.0333 55000.0 179.0271 1631700.0 179.9579 90417.0 181.0576 41250.0 192.9188 54583.0 194.9493 88750.0 203.1044 167500.0 207.0088 147500.0 208.049 815000.0 210.975 22917.0 214.9314 51667.0 221.0267 16250.0 229.1706 27500.0 232.95 14167.0 234.7125 26250.0 236.9243 242080.0 238.8182 34167.0 254.9667 34583.0 257.179 565000.0 258.9286 47500.0 271.032 24167.0 275.2133 217080.0 279.0253 142080.0 291.2628 67917.0 298.9587 155830.0 301.2091 388330.0 319.1493 884580.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000133 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11,12-DiHETE (LMFA03060079) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/b4-3-,8-6-,12-9-,13-10- INCHIAUX=DNPZYIPMAWRQQE-BVILWSOJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000133 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000133 SCANS=1029 57.7 2666.6667 72.7 3666.6667 112.7 6666.6667 149.0 3666.6667 150.9 3666.6667 160.6 3000.0 162.8 10000.0 167.0 206330.0 169.0 45333.0 173.0 2666.6667 179.2 17000.0 180.1 2666.6667 181.2 9666.6667 193.0 2333.3333 195.2 6666.6667 197.0 34667.0 201.1 7000.0 203.2 3000.0 205.1 2666.6667 206.9 7000.0 208.1 16333.0 212.7 2666.6667 213.1 2666.6667 213.3 2666.6667 220.7 3666.6667 224.7 5333.3333 225.2 7666.6667 233.0 4666.6667 236.6 2666.6667 248.7 2666.6667 252.7 3333.3333 252.9 4666.6667 253.1 4666.6667 255.1 19333.0 257.1 13667.0 266.9 3666.6667 269.2 2333.3333 271.1 2333.3333 273.1 2333.3333 275.5 8333.3333 277.0 7333.3333 292.9 4333.3333 296.7 6666.6667 296.7 6666.6667 297.0 7666.6667 301.4 14333.0 317.2 14333.0 319.2 42667.0 337.2 193670.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000134 PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-DiHETrE (LMFA03050008) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10- INCHIAUX=LRPPQRCHCPFBPE-KROJNAHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000134 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000134 SCANS=1030 59.0 3333.3333 73.0 8666.6667 109.3 4000.0 124.8 3333.3333 144.8 4000.0 149.3 10667.0 163.2 16000.0 167.1 303000.0 168.7 3333.3333 170.9 5666.6667 176.9 17667.0 179.0 18333.0 181.0 12333.0 189.2 3333.3333 193.0 8333.3333 195.2 10667.0 197.2 45000.0 200.9 11000.0 207.0 28000.0 208.1 14333.0 209.1 5000.0 210.6 3333.3333 210.8 3333.3333 216.9 3666.6667 224.9 53000.0 230.9 5666.6667 247.1 3333.3333 250.6 3333.3333 253.0 13000.0 255.1 18667.0 267.0 5000.0 273.2 8666.6667 274.7 9333.3333 295.0 10333.0 299.2 13667.0 315.0 8666.6667 317.2 41000.0 335.4 154330.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000135 PEPMASS=339.1813 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-2,3-dinor-TXB2 (LMFA03030013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O INCHI=InChI=1S/C18H28O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1 INCHIAUX=PJAAKFHMQLYVGV-YCEKRRLLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000135 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000135 SCANS=1031 58.9392 779000.0 82.9 2000.0 85.0 5000.0 85.3 6000.0 86.8 3000.0 96.6 3000.0 97.14 17000.0 98.825 3000.0 106.8 3000.0 107.225 3000.0 109.0 21000.0 112.65 67000.0 114.7 5000.0 116.8 2000.0 117.075 4000.0 123.2 2000.0 123.4 2000.0 133.0872 133000.0 134.5 3000.0 135.0 8000.0 135.3 6000.0 136.737 45000.0 137.0276 82000.0 137.2944 99000.0 138.8 6000.0 139.1 2000.0 150.9 13000.0 151.2 22000.0 152.7 7000.0 153.0 4000.0 153.3 5000.0 155.0382 181000.0 157.1 2000.0 160.7 3000.0 162.8 7000.0 163.1833 7000.0 170.7 2000.0 174.8167 7000.0 176.6333 33000.0 177.26 6000.0 178.6 14000.0 178.8063 29000.0 179.2257 96000.0 179.908 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4000.0 319.1 3000.0 321.1833 23000.0 338.5 17000.0 339.1466 193000.0 339.8 3000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000136 PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB2 (LMFA03030004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=KJYIVXDPWBUJBQ-UHHGALCXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000136 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000136 SCANS=1032 113.0812 47857.0 123.065 23571.0 123.4 23571.0 135.1857 15000.0 135.4 4285.7143 161.0722 380000.0 163.1 41429.0 168.8222 22143.0 169.2542 22143.0 189.0 4285.7143 191.0031 85000.0 192.725 18571.0 193.1462 32857.0 194.8 8571.4286 203.0311 138570.0 205.0996 295710.0 207.0182 35000.0 208.9634 96429.0 216.6429 10714.0 216.9 5714.2857 217.2 5714.2857 219.05 26429.0 224.9429 18571.0 233.1 6428.5714 243.1294 658570.0 245.0958 63571.0 248.775 8571.4286 249.1 5714.2857 249.32 11429.0 261.1462 217140.0 263.1151 114290.0 269.1333 17857.0 279.231 169290.0 282.5 7142.8571 283.0 31429.0 284.9133 93571.0 287.1659 362140.0 287.7 4285.7143 289.1661 605000.0 303.1263 30714.0 305.206 2848600.0 307.0877 187860.0 307.7 6428.5714 308.0 4285.7143 323.1455 25000.0 325.4875 20000.0 326.67 8571.4286 330.6 24286.0 331.1717 317140.0 346.8125 14286.0 349.1888 1475000.0 367.1924 1884300.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000137 PEPMASS=365.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-dehydro-TXB3 (LMFA03030009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1OC(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1 INCHIAUX=OAHMLWQISGEXBB-XMEKLSCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000137 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000137 SCANS=1033 59.0 1081.0811 96.5 810.8108 106.9 810.8108 108.725 810.8108 109.2 810.8108 111.0267 7297.2973 113.1 1891.8919 118.7667 1621.6216 120.875 1351.3514 124.675 1081.0811 124.9 1351.3514 125.175 810.8108 125.4 810.8108 132.7667 2162.1622 133.05 2432.4324 134.9867 15676.0 140.7286 4054.0541 141.0154 3243.2432 144.7 1081.0811 144.9 810.8108 148.9 1081.0811 150.9 1081.0811 156.9 810.8108 158.6 1081.0811 159.1 1081.0811 161.0691 71351.0 162.75 3513.5135 163.18 9729.7297 165.8 1081.0811 167.0 2162.1622 168.9766 51351.0 170.925 810.8108 171.275 810.8108 172.9 1891.8919 177.3 810.8108 179.175 3783.7838 187.0375 1351.3514 187.275 5135.1351 189.017 60541.0 190.1 1081.0811 191.0723 41892.0 192.6333 1351.3514 192.8625 4594.5946 193.1 5135.1351 195.0714 7027.027 196.7 1351.3514 199.1 810.8108 200.9579 440270.0 202.8 1621.6216 203.2167 5675.6757 204.4 810.8108 205.0381 81081.0 206.0 1621.6216 206.9816 30000.0 208.8 2432.4324 209.1333 3243.2432 212.8 3513.5135 215.1333 1351.3514 216.4 1351.3514 216.8833 22432.0 217.7 810.8108 218.8 1351.3514 220.8938 10000.0 221.4 1891.8919 222.6 1891.8919 222.9812 7567.5676 223.3 1891.8919 225.1 1081.0811 228.9 810.8108 229.2 810.8108 230.8429 3513.5135 231.3 1891.8919 232.7 8648.6486 233.0444 22162.0 233.3 8918.9189 234.1375 53784.0 236.12 21081.0 237.1 1351.3514 239.1 1351.3514 241.1938 82973.0 242.8 5135.1351 243.1647 10000.0 244.5 1621.6216 244.8 1891.8919 245.0 1081.0811 245.2 810.8108 245.4 810.8108 247.9 810.8108 248.9437 6756.7568 249.3 2432.4324 249.8 810.8108 250.9 1351.3514 253.1 810.8108 256.8 810.8108 259.158 61351.0 260.9455 11622.0 261.3353 2972.973 262.6 1081.0811 262.9 2432.4324 263.3 810.8108 265.2 1621.6216 266.9 2702.7027 267.3 810.8108 273.0 1081.0811 277.1889 23514.0 278.2 2972.973 280.84 4864.8649 282.9615 108110.0 283.5 1621.6216 285.182 66486.0 286.6 4864.8649 287.1111 30541.0 294.85 2702.7027 295.4 1621.6216 301.2 1621.6216 303.1684 524860.0 305.0315 60000.0 305.8 1621.6216 306.045 5945.9459 306.8 1081.0811 311.0 810.8108 320.6 1081.0811 321.2 10000.0 321.5 1621.6216 322.8 3513.5135 323.2 1621.6216 323.8 5135.1351 324.0 1351.3514 325.3 1621.6216 329.1745 69730.0 344.6375 2702.7027 345.0 8918.9189 347.2106 280540.0 365.1489 319730.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000138 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HDoHE (LMFA04000028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=LTERDCBCHFKFRI-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000138 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000138 SCANS=1034 66.8 6000.0 92.9 1333.3333 93.2 2000.0 94.7 5333.3333 95.0286 6666.6667 118.85 6000.0 121.0564 190460.0 133.1742 1333.3333 133.4 2000.0 134.6 4000.0 135.0833 3333.3333 135.3 2000.0 147.1 2666.6667 149.0209 116490.0 165.0944 63333.0 166.2 1333.3333 177.0174 12261.0 178.4 1333.3333 189.3 2231.8841 192.95 14667.0 194.0957 61333.0 208.9 898.5507 213.1 1333.3333 221.1 1333.3333 225.3 898.5507 227.0 3797.1014 227.4 4666.6667 244.8 1565.2174 247.1 1565.2174 249.1 1565.2174 256.3 1333.3333 257.0 1333.3333 257.3 1333.3333 262.8 1565.2174 264.0 2000.0 266.8 1333.3333 267.1 695.6522 272.8 666.6667 273.1 2666.6667 274.9 1420.2899 275.1609 1391.3043 276.6 2898.5507 278.7 2000.0 280.8 8927.5362 281.3 10232.0 281.5 2231.8841 283.2 3420.2899 287.2 2231.8841 292.7361 3391.3043 293.1 2463.7681 293.3 1130.4348 295.1 3130.4348 298.4 1101.4493 299.0647 9188.4058 299.3778 8000.0 302.4 2463.7681 303.063 18783.0 315.3 4956.5217 322.3516 927.5362 322.8 17565.0 323.1 1420.2899 325.1346 11565.0 328.0 2260.8696 342.4 18058.0 342.7009 40696.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000139 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-11-HEPE (LMFA03070030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+ INCHIAUX=IDEHSDHMEMMYIR-WSAGHCNZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000139 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000139 SCANS=1035 58.9 10588.0 93.2 2941.1765 95.2 3235.2941 107.2 2647.0588 117.0 2352.9412 121.0 50588.0 123.2 2352.9412 132.7 2352.9412 133.2 3529.4118 135.0 2647.0588 140.8 15588.0 148.9 16765.0 150.2 14118.0 150.8 7058.8235 159.0 6176.4706 163.2 9411.7647 165.0 4411.7647 165.4 2352.9412 165.8 2941.1765 167.0 216760.0 168.7 2647.0588 174.6 2352.9412 175.1 5588.2353 175.5 2941.1765 175.7 3823.5294 176.1 7352.9412 176.8 9117.6471 190.7 8235.2941 192.6 2352.9412 193.2 3823.5294 195.2 104410.0 201.1 13235.0 211.2 3235.2941 212.9 5882.3529 214.7 2941.1765 215.1 3529.4118 216.9 2647.0588 219.1 2647.0588 219.3 3529.4118 220.7 2352.9412 221.3 3529.4118 228.9 2941.1765 229.1 3235.2941 232.9 3235.2941 233.2 3823.5294 234.9 44412.0 249.0 2352.9412 255.2 60000.0 257.1 13235.0 266.5 2352.9412 269.1 2352.9412 273.1 10588.0 276.7 8823.5294 289.2 2941.1765 296.9 7941.1765 299.3 25000.0 317.2 37059.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013A PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-HETE (LMFA03060085) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b9-6-,10-7-,14-11-,16-13+ INCHIAUX=GCZRCCHPLVMMJE-RLZWZWKOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013A SCANS=1036 58.9 7600.0 59.2 7600.0 141.0 11600.0 148.8 6000.0 149.2 3600.0 154.9 3200.0 160.8 3200.0 161.2 3200.0 165.8 3200.0 167.0 282000.0 176.9 3600.0 178.0 3600.0 192.9 5200.0 195.3 9600.0 215.0 7600.0 220.9 3200.0 232.8 4000.0 235.0 3600.0 237.0 38000.0 238.6 4400.0 250.8 3200.0 257.2 8000.0 259.0 8000.0 271.0 4000.0 275.4 10800.0 278.9 14800.0 291.2 4800.0 291.4 4000.0 299.0 15600.0 301.2 13200.0 319.0 78000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013B PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-oxo-ETE (LMFA03060019) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ INCHIAUX=GURBRQGDZZKITB-VXBMJZGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013B SCANS=1037 56.7 1818.1818 57.3 2272.7273 58.8 10455.0 68.9 2272.7273 80.7 1818.1818 80.9 2272.7273 83.2 1818.1818 92.9 1363.6364 94.7 2272.7273 107.1 17273.0 112.8 1363.6364 113.1 1363.6364 116.9 2727.2727 117.2 1363.6364 118.7 2272.7273 119.0 2272.7273 127.1 1363.6364 132.1 1363.6364 132.7 1363.6364 133.1 1818.1818 135.1 6818.1818 135.3 5909.0909 136.7 4545.4545 137.2 1363.6364 137.4 1363.6364 141.0 23182.0 142.9 1363.6364 149.1 1363.6364 150.9 1363.6364 151.3 1363.6364 153.0 118180.0 155.0 2272.7273 158.5 1818.1818 159.0 2727.2727 160.9 15000.0 161.8 1363.6364 163.0 25455.0 164.9 1818.1818 165.2 3181.8182 166.8 1818.1818 167.0 1363.6364 167.4 1818.1818 169.2 1363.6364 170.9 1363.6364 173.1 1363.6364 174.7 2727.2727 175.0 4545.4545 175.4 2272.7273 175.6 2272.7273 175.8 5909.0909 176.0 6818.1818 176.7 2272.7273 177.1 3636.3636 179.0 45000.0 180.9 1818.1818 181.1 1363.6364 182.7 2272.7273 186.8 1363.6364 191.1 16364.0 193.1 5909.0909 193.3 3636.3636 193.5 2272.7273 194.9 2272.7273 196.8 1363.6364 198.9 1818.1818 201.2 1363.6364 203.1 1363.6364 205.0 5454.5455 207.8 2272.7273 208.8 1818.1818 209.2 1818.1818 210.9 1363.6364 213.2 4545.4545 214.6 1818.1818 214.8 1363.6364 215.1 4090.9091 216.7 2727.2727 217.3 2727.2727 218.2 4090.9091 219.2 14545.0 222.8 1818.1818 225.0 1818.1818 227.2 1363.6364 228.6 1818.1818 229.0 3636.3636 231.1 7272.7273 232.8 5000.0 233.3 2272.7273 234.9 60455.0 236.8 1363.6364 237.1 1363.6364 239.3 1363.6364 244.8 2272.7273 245.4 2727.2727 247.1 2727.2727 248.9 3181.8182 251.1 1363.6364 252.7 1363.6364 253.3 1818.1818 255.2 5454.5455 257.2 8636.3636 257.4 2727.2727 258.9 1363.6364 260.5 1363.6364 267.0 2272.7273 269.0 2727.2727 271.2 1818.1818 273.3 131820.0 277.1 11364.0 289.1 1363.6364 289.3 2727.2727 296.5 3181.8182 297.0 12273.0 298.7 3181.8182 299.3 8181.8182 301.7 1363.6364 317.2 48182.0 317.8 1363.6364 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013C PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11beta-PGF2 (LMFA03010036) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 INCHIAUX=PXGPLTODNUVGFL-ZWAKLXPCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013C SCANS=1040 58.7 4776.7857 59.0 3497.0238 59.2549 11146.0 66.9167 4761.9048 68.8393 8273.8095 71.0087 33631.0 81.0 1904.7619 82.9 6041.6667 83.1 3809.5238 83.4 2857.1429 85.0 2544.6429 94.7 6666.6667 95.0 1904.7619 96.8 4776.7857 97.1759 4791.6667 98.8 5714.2857 99.0 6041.6667 99.4 3809.5238 106.8 2217.2619 108.8 1904.7619 109.3 3184.5238 110.7047 6666.6667 111.0549 44464.0 111.4 8571.4286 112.7 13958.0 113.0 24241.0 113.3 9657.7381 117.0 1592.2619 119.0443 6994.0476 121.2439 2857.1429 122.7 4776.7857 123.3 3497.0238 124.9 6354.1667 125.4 2544.6429 127.2 2232.1429 128.6897 3809.5238 133.4 1904.7619 135.0385 12411.0 135.4 1904.7619 136.9 2886.9048 137.2286 14003.0 138.725 5714.2857 139.2 3497.0238 145.4 1904.7619 146.725 7946.4286 146.9 7946.4286 147.1393 13348.0 148.7 2232.1429 149.2286 2857.1429 149.9256 952.381 150.3 4136.9048 151.2286 3258.9286 152.8496 2202.381 153.1 1607.1429 153.525 2857.1429 155.5 952.381 157.0 3184.5238 158.8 2574.4048 159.1 2544.6429 162.9 3809.5238 163.3 5104.1667 163.5 3809.5238 164.8382 38735.0 165.1646 200970.0 166.8 4136.9048 168.0 1279.7619 168.8 1919.6429 171.1849 168620.0 173.1193 158480.0 175.1849 5074.4048 177.0 21250.0 177.2 12991.0 178.9115 9880.9524 179.8 1592.2619 180.0 2857.1429 180.9585 48899.0 181.2824 21920.0 182.7256 952.381 183.2289 31771.0 184.9 5729.1667 185.4 4776.7857 188.9 3854.1667 189.2 1607.1429 189.4 2232.1429 191.2154 213710.0 192.5251 3809.5238 193.1482 451820.0 195.3549 18259.0 197.2 4449.4048 198.6 3497.0238 199.1 2857.1429 199.3 1904.7619 201.2162 26086.0 201.5 2857.1429 203.3 2544.6429 204.8 7038.6905 205.3554 4479.1667 206.7 2857.1429 207.285 18140.0 208.3328 1279.7619 209.2231 405510.0 210.5 2544.6429 211.2635 52098.0 213.4 1904.7619 215.2 1592.2619 217.1591 135040.0 218.2 3809.5238 219.1875 92113.0 221.0904 47039.0 227.2 6711.3095 227.4 2544.6429 229.0282 41711.0 229.3 13363.0 231.4328 1279.7619 232.4 2857.1429 233.1804 5104.1667 235.1374 179110.0 237.0143 19048.0 237.3 5714.2857 237.7 1904.7619 243.3 1592.2619 244.2 1904.7619 244.8 2544.6429 245.2 10164.0 245.5 3809.5238 247.2978 402570.0 249.4 4776.7857 250.7857 8750.0 251.1 4479.1667 251.5 1904.7619 252.3 1592.2619 253.2255 44658.0 255.2804 183200.0 261.0 3497.0238 263.2292 129230.0 264.8 3809.5238 265.4058 21935.0 270.6 3199.4048 273.0 82247.0 273.3432 241010.0 275.2133 5729.1667 280.8167 8571.4286 281.3571 60327.0 289.2 8258.9286 289.4 5074.4048 291.2313 450830.0 298.8 12381.0 299.32 67619.0 309.2908 469430.0 317.2396 74286.0 335.2998 23527.0 335.7 2544.6429 352.5 3809.5238 353.2433 246310.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013D PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-12(13)-EpODE (LMFA02000040) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8- INCHIAUX=BKKGUKSHPCTUGE-OOHFSOINSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013D SCANS=1041 182.045 35000.0 183.0805 676250.0 192.975 143750.0 195.0746 366250.0 196.1133 57500.0 211.0197 247500.0 221.0913 78750.0 223.0925 302500.0 233.0462 77500.0 236.0909 120000.0 248.5 13750.0 249.1721 165000.0 252.9222 76250.0 265.2087 80000.0 273.0692 80000.0 275.1603 297500.0 293.1839 1147500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013E PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12(13)-EpOME (LMFA02000038) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- INCHIAUX=CCPPLLJZDQAOHD-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013E SCANS=1042 130.8757 265000.0 182.7222 46667.0 183.13 71667.0 195.062 1131700.0 212.9877 205000.0 255.1 25000.0 277.1923 1068300.0 295.2072 2011700.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013F PEPMASS=313.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12,13-DiHOME (LMFA02000230) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8- INCHIAUX=CQSLTKIXAJTQGA-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013F SCANS=1043 129.0173 1431300.0 183.0763 4237500.0 195.0696 421880.0 277.1464 417500.0 295.1798 543130.0 313.204 429380.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013G PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-12-HEPE (LMFA03070031) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+ INCHIAUX=MCRJLMXYVFDXLS-QGQBRVLBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013G SCANS=1044 59.0 10857.0 69.1 2857.1429 71.1 1714.2857 81.1 4285.7143 93.1 2000.0 94.7 1714.2857 95.2 4857.1429 107.3 7428.5714 109.1 21714.0 117.2 1714.2857 118.8 2285.7143 119.3 2000.0 121.2 3428.5714 131.1 2285.7143 132.6 2000.0 133.1 5142.8571 135.0 27143.0 137.1 12286.0 140.9 20286.0 145.0 4285.7143 146.7 1714.2857 147.4 2571.4286 149.2 4857.1429 150.8 2285.7143 151.0 2571.4286 152.7 2857.1429 153.3 5142.8571 154.9 2000.0 158.6 4857.1429 161.0 4571.4286 162.9 22000.0 165.2 3428.5714 166.9 2285.7143 167.4 2571.4286 168.8 1714.2857 172.8 2571.4286 173.1 2571.4286 174.9 2285.7143 175.5 4285.7143 175.8 3428.5714 177.0 4285.7143 179.0 162000.0 180.1 7714.2857 180.5 2285.7143 180.8 1714.2857 181.2 3142.8571 185.3 1714.2857 189.2 5714.2857 191.1 8571.4286 192.9 2000.0 199.2 2000.0 201.3 13429.0 206.9 21429.0 208.2 66000.0 209.1 2571.4286 213.2 5142.8571 214.7 3714.2857 215.3 2857.1429 216.7 2000.0 217.0 2571.4286 218.9 2000.0 219.2 2285.7143 221.1 2857.1429 221.3 2000.0 223.1 2000.0 223.3 3428.5714 226.7 1714.2857 227.2 2857.1429 227.4 3142.8571 228.8 2000.0 229.2 2857.1429 230.8 1714.2857 231.0 2285.7143 233.1 6571.4286 233.4 1714.2857 235.0 46571.0 236.7 2285.7143 237.3 1714.2857 240.3 2857.1429 247.1 1714.2857 248.9 2571.4286 252.9 2285.7143 255.2 58857.0 257.0 11429.0 268.8 1714.2857 269.0 2285.7143 273.3 12000.0 277.1 10000.0 289.0 3142.8571 289.4 1714.2857 297.2 8857.1429 299.1 25714.0 302.1 1714.2857 317.0 54857.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013H PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-HETE (LMFA03060088) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ INCHIAUX=ZNHVWPKMFKADKW-VXBMJZGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013H SCANS=1045 59.2 9285.7143 81.0 5000.0 107.0 18571.0 108.7 2857.1429 116.8 3928.5714 133.0 3928.5714 135.0 32500.0 138.8 16786.0 141.2 11429.0 145.1 3571.4286 150.9 4642.8571 152.7 5000.0 153.2 7500.0 154.8 4285.7143 161.3 5000.0 163.1 48214.0 164.8 3571.4286 165.3 3928.5714 166.7 3928.5714 166.9 4285.7143 167.2 5000.0 171.1 2857.1429 177.0 5357.1429 179.0 279640.0 180.0 8214.2857 181.1 3571.4286 189.2 4642.8571 193.2 5357.1429 203.3 22143.0 207.0 12500.0 208.1 80000.0 215.1 7142.8571 221.0 3571.4286 229.0 8928.5714 232.6 5714.2857 233.1 3928.5714 235.0 3571.4286 235.2 2857.1429 237.0 33214.0 239.0 4285.7143 239.7 4642.8571 240.0 3571.4286 247.0 2857.1429 254.9 4285.7143 255.2 3571.4286 257.3 103570.0 258.9 8214.2857 270.8 3214.2857 271.1 5714.2857 275.1 15000.0 278.9 13214.0 282.8 3214.2857 283.0 3571.4286 291.2 6785.7143 299.1 19286.0 301.2 88929.0 319.3 126070.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013I PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETrE (LMFA03050036) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1 INCHIAUX=YYIXZLMPKIFFGQ-ONNNWOQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013I SCANS=1046 160.6 4000.0 162.7 6000.0 181.0 134000.0 182.35 4000.0 205.5 4000.0 209.0636 90000.0 209.5 8000.0 209.95 6000.0 238.7 8000.0 259.2 6000.0 292.96 34000.0 300.7 8000.0 301.1 14000.0 302.75 18000.0 303.31 104000.0 320.6 26000.0 321.2369 370000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013J PEPMASS=279.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HHTrE (LMFA03050002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C/C/C=C\CCCC(=O)O INCHI=InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/b7-5-,8-6+,14-11+/t16-/m0/s1 INCHIAUX=KUKJHGXXZWHSBG-WBGSEQOASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013J SCANS=1047 58.8891 53333.0 70.8615 5833.3333 80.9834 125280.0 92.9706 15833.0 97.1429 5277.7778 99.0028 108330.0 106.8 5555.5556 107.0 3888.8889 109.0429 11389.0 113.0758 182780.0 114.9158 12500.0 119.0 2500.0 120.785 29167.0 123.06 33611.0 126.8308 15833.0 127.141 15556.0 132.9243 60000.0 135.0295 1021100.0 136.6929 8055.5556 137.2375 5000.0 148.8727 6388.8889 150.98 6666.6667 153.0773 24444.0 160.6 3888.8889 160.8364 11944.0 161.14 11389.0 163.0735 281670.0 164.8057 13056.0 165.2045 7500.0 175.0456 21944.0 176.8436 26389.0 179.0456 1596700.0 180.91 15833.0 189.1096 295000.0 190.9684 9444.4444 193.0643 13056.0 194.9636 13611.0 196.8234 79167.0 207.0333 5555.5556 210.9875 12500.0 215.1409 9166.6667 217.1666 763890.0 218.7114 15278.0 219.1241 47778.0 230.8389 12222.0 231.2714 2777.7778 235.1167 113890.0 238.9275 67500.0 243.1486 38889.0 250.8 2777.7778 251.1 2222.2222 259.0422 56667.0 261.1159 700280.0 279.0782 497500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013K PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(Z),13(E)-12-HODE (LMFA02000446) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCC/C=C/C(O)C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,11-12,14,17,19H,2-8,10,13,15-16H2,1H3,(H,20,21)/b12-9-,14-11+ INCHIAUX=VCGWSRUBSQIDEJ-MMFCQQQJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013K SCANS=1048 183.0543 3913800.0 277.1678 788750.0 295.201 5213800.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013L PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD2 (LMFA03010022) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+/m1/s1 INCHIAUX=VSRXYLYXIXYEST-KZTWKYQFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013L SCANS=1049 175.0232 860000.0 192.925 269000.0 207.0496 1626000.0 219.0224 447000.0 234.9 13000.0 267.0842 43000.0 269.2158 55000.0 290.7867 90000.0 311.0229 78000.0 315.1563 1551000.0 331.0615 75000.0 333.4079 6873000.0 351.1636 340000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013M PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12-oxo-LTB4 (LMFA03020024) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 INCHIAUX=SJVWVCVZWMJXOK-NOJHDUNKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013M SCANS=1050 58.8 10811.0 65.1 6756.7568 70.6 2702.7027 71.1 4324.3243 95.1 2972.973 109.0 21622.0 111.3 2702.7027 113.0 9189.1892 129.1 115950.0 135.0 7297.2973 140.9 10000.0 153.1 72162.0 155.1 102970.0 158.6 3243.2432 158.9 3243.2432 159.2 4054.0541 161.0 4054.0541 177.3 15405.0 179.0 263510.0 191.1 22432.0 193.0 2702.7027 200.9 4054.0541 203.3 25946.0 204.0 2702.7027 209.1 3243.2432 219.3 35946.0 222.0 4864.8649 222.4 3243.2432 225.2 2702.7027 228.8 4324.3243 243.3 5675.6757 245.0 3783.7838 248.7 3243.2432 249.1 3243.2432 251.2 3513.5135 253.0 2702.7027 260.8 3783.7838 267.1 2702.7027 271.2 39459.0 272.9 9189.1892 289.2 4594.5946 292.5 3513.5135 293.1 8108.1081 313.1 7027.027 315.2 15946.0 333.2 19730.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013N PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13(14)-EpDPE (LMFA04000036) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=DCFKVKFLEPMEGT-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013N SCANS=1051 57.1 2857.1429 58.6 2380.9524 58.8 4285.7143 59.2 4761.9048 66.7 3809.5238 67.1 5714.2857 68.6 3333.3333 69.0 3809.5238 69.3 3333.3333 70.9 2857.1429 71.2 1904.7619 80.5 1904.7619 81.1 3809.5238 83.0 4285.7143 85.0 1428.5714 85.3 1904.7619 90.9 1428.5714 92.5 1904.7619 92.7 6666.6667 93.3 7142.8571 95.1 14762.0 105.0 1904.7619 105.2 1904.7619 107.3 23333.0 107.8 2380.9524 108.0 2857.1429 108.3 3333.3333 109.1 25238.0 112.7 1904.7619 113.0 2380.9524 115.1 1428.5714 116.6 1904.7619 119.1 8095.2381 119.4 3333.3333 121.2 38095.0 122.9 6190.4762 123.3 2857.1429 124.7 1904.7619 130.8 3333.3333 131.1 2857.1429 131.3 2380.9524 133.3 15714.0 134.4 1904.7619 134.8 11905.0 135.1 10952.0 135.3 9523.8095 136.8 11905.0 141.1 1428.5714 142.9 2380.9524 143.3 3333.3333 144.4 1428.5714 145.0 2380.9524 145.2 3809.5238 145.5 1428.5714 147.0 6666.6667 147.0 6666.6667 147.3 8095.2381 148.9 21429.0 149.9 3333.3333 150.3 3809.5238 150.9 10476.0 153.2 4761.9048 155.2 1904.7619 157.1 1428.5714 158.8 6190.4762 159.3 6190.4762 161.2 72857.0 162.6 4285.7143 163.2 10000.0 163.9 2380.9524 165.1 8571.4286 166.7 2857.1429 167.2 4761.9048 171.3 2857.1429 172.8 5238.0952 174.9 21905.0 177.1 14286.0 178.6 3809.5238 179.0 6190.4762 179.3 5714.2857 180.7 3809.5238 181.2 1904.7619 187.1 6190.4762 187.5 1904.7619 189.0 30952.0 190.4 1428.5714 190.8 6190.4762 191.0 10476.0 193.0 134290.0 194.4 1428.5714 195.1 2380.9524 199.0 2857.1429 199.7 1428.5714 201.1 3809.5238 201.6 1904.7619 203.2 8571.4286 203.4 3333.3333 205.3 59524.0 205.8 3809.5238 206.2 9047.619 206.7 4285.7143 207.1 10000.0 207.3 10952.0 208.9 1904.7619 209.2 1428.5714 212.8 2380.9524 213.2 3809.5238 215.3 3809.5238 217.0 4761.9048 219.0 2380.9524 219.3 2380.9524 219.6 1428.5714 221.0 21905.0 222.2 1904.7619 223.1 1428.5714 227.3 19048.0 228.8 1904.7619 229.1 2380.9524 230.7 1428.5714 231.1 1904.7619 233.2 12857.0 234.1 58095.0 234.8 3333.3333 235.2 2380.9524 235.5 1428.5714 236.7 3333.3333 237.2 1904.7619 238.6 1428.5714 238.9 1904.7619 239.3 1428.5714 241.0 2380.9524 243.1 3333.3333 244.6 1428.5714 245.1 4761.9048 245.4 2380.9524 247.0 3333.3333 247.2 1428.5714 247.4 1904.7619 249.0 1904.7619 253.0 1428.5714 253.3 3333.3333 254.6 1904.7619 254.9 2857.1429 255.2 4285.7143 256.9 3809.5238 260.8 7619.0476 261.2 6666.6667 261.4 2380.9524 262.4 1904.7619 262.9 3333.3333 270.8 1904.7619 271.2 1428.5714 273.2 2857.1429 274.9 2380.9524 275.1 2380.9524 278.8 1428.5714 279.0 1904.7619 279.4 1904.7619 281.4 51905.0 283.1 10476.0 283.8 1428.5714 294.7 2380.9524 295.0 1904.7619 295.2 1428.5714 297.5 1428.5714 299.4 14762.0 303.0 9047.619 307.5 1428.5714 307.8 1428.5714 308.1 1428.5714 311.1 2380.9524 314.6 2380.9524 315.0 2857.1429 315.3 2857.1429 323.0 14286.0 325.1 14762.0 343.1 33333.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013O PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-DiHDPE (LMFA04000041) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=LINXWSBRRJSWHL-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013O SCANS=1052 58.1 2916.6667 72.9 10833.0 73.2 4166.6667 109.1 4166.6667 112.8 4166.6667 124.9 4583.3333 139.0 2916.6667 149.3 15833.0 160.7 4583.3333 161.1 5416.6667 161.3 5416.6667 167.0 21667.0 173.1 2916.6667 174.8 2916.6667 177.1 3333.3333 179.1 3333.3333 189.0 15000.0 190.9 3333.3333 193.0 273750.0 194.9 7500.0 196.5 3750.0 203.2 9166.6667 205.3 13750.0 207.0 12917.0 217.0 23750.0 218.2 3333.3333 219.0 7500.0 220.7 3333.3333 220.9 5000.0 223.0 41667.0 233.2 10833.0 233.9 20000.0 251.2 25833.0 278.4 3333.3333 279.2 6666.6667 281.0 17500.0 298.7 3333.3333 299.3 6250.0 301.1 7916.6667 320.4 2916.6667 321.0 6666.6667 325.4 7083.3333 341.2 11667.0 343.2 18333.0 361.1 125830.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013P PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-PGE1 (LMFA03010144) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1 INCHIAUX=DPOINJQWXDTOSF-DODZYUBVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013P SCANS=1053 109.0656 55882.0 110.95 76471.0 112.967 162350.0 127.0881 161760.0 163.028 357060.0 165.1202 396470.0 191.0453 133530.0 193.0867 885880.0 196.8379 74118.0 204.989 115880.0 209.0494 418820.0 211.0006 261180.0 218.975 71176.0 221.0842 517650.0 228.928 65294.0 230.9514 190590.0 237.0933 2388800.0 275.0549 241760.0 293.2043 68235.0 294.8304 122940.0 319.2217 1039400.0 335.1951 279410.0 337.2188 8757100.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013Q PEPMASS=355.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE2-d4 (LMFA03010249) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1CCC(=O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1/i5D2,8D2 INCHIAUX=CUJMXIQZWPZMNQ-BQWYWOLISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013Q SCANS=1054 57.0727 7777.7778 58.9931 9111.1111 108.7 5111.1111 109.1211 10222.0 109.4 2444.4444 109.9745 58000.0 110.9252 52889.0 112.9872 171330.0 114.2667 4222.2222 122.3 2444.4444 122.7 5777.7778 123.0375 21111.0 129.0421 8222.2222 130.9286 5777.7778 137.0526 14667.0 138.0 2888.8889 139.1444 7555.5556 143.2389 4000.0 163.1878 21556.0 164.945 6888.8889 166.1625 5111.1111 167.0824 107560.0 168.8545 9111.1111 176.7286 2222.2222 176.9625 7555.5556 177.3 2000.0 177.6 1777.7778 178.0 14222.0 179.0692 580440.0 187.0787 43333.0 189.0878 34000.0 190.625 17333.0 190.8 8000.0 191.1867 2888.8889 192.925 21333.0 195.0605 55333.0 196.8458 22222.0 199.0418 39111.0 201.0056 16889.0 204.0779 68444.0 204.6625 12667.0 204.9857 1777.7778 205.2643 2888.8889 206.1013 153110.0 207.1267 13333.0 211.0407 360440.0 213.062 72667.0 217.0154 8444.4444 219.0778 10222.0 221.1254 47333.0 222.0 2222.2222 222.3143 1777.7778 223.0333 94222.0 225.0472 42889.0 227.1 5333.3333 228.88 12222.0 231.0222 50000.0 234.9346 9777.7778 235.7 1777.7778 236.04 12000.0 236.3 12000.0 236.9857 22222.0 239.1055 545330.0 242.7 3777.7778 243.1304 18889.0 250.7929 21556.0 252.7 4222.2222 254.6 4222.2222 255.0 17333.0 266.75 5333.3333 267.0389 10000.0 267.275 4888.8889 270.9857 13556.0 273.0233 18667.0 275.1682 83111.0 293.2612 39111.0 294.9712 49111.0 301.2233 15556.0 311.0 1777.7778 314.6 3333.3333 319.2249 319110.0 335.0556 7555.5556 337.2193 1192900.0 355.04 26667.0 355.6 2222.2222 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013R PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13S-HOTrE(gamma) (LMFA02000173) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1 INCHIAUX=HNBLUNXZQNJFRB-KYLWABQHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013R SCANS=1055 96.9263 452860.0 193.0595 1038600.0 231.2073 227140.0 275.0785 458570.0 293.1672 3661400.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013S PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE2 (LMFA03010031) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1 INCHIAUX=CUJMXIQZWPZMNQ-XYYGWQPLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013S SCANS=1056 108.9595 58235.0 111.0 3529.4118 112.966 84706.0 129.1 2352.9412 136.8875 6470.5882 161.3 2352.9412 162.6 9411.7647 163.1236 58235.0 175.0736 427060.0 177.2 2941.1765 182.6 2352.9412 182.9062 34706.0 183.2542 17059.0 184.8 13529.0 185.0 4117.6471 185.25 5882.3529 186.9 4705.8824 188.8 4117.6471 189.0 5882.3529 190.9429 11765.0 191.25 14118.0 191.4833 2941.1765 192.8692 110000.0 195.0487 48235.0 197.0 2941.1765 197.2 4117.6471 202.8 2352.9412 204.1167 43529.0 206.0061 91176.0 207.0405 315290.0 208.9394 100590.0 215.0 2352.9412 216.7 6470.5882 216.9 17647.0 217.1 18235.0 217.3562 5294.1176 217.9 2352.9412 219.0853 110590.0 221.0676 34706.0 224.9167 5294.1176 225.2 2352.9412 227.0125 20588.0 231.1 4117.6471 231.3 4117.6471 232.71 10588.0 235.0769 605880.0 238.6 3529.4118 238.86 9411.7647 239.3 6470.5882 246.5 4117.6471 246.8333 27059.0 248.7 3529.4118 248.9 2941.1765 250.6 2941.1765 251.1 4117.6471 262.8 3529.4118 267.0 5294.1176 267.3 2352.9412 269.1572 17647.0 271.1277 92353.0 276.1 2941.1765 282.8 2941.1765 289.3 42353.0 291.0882 54118.0 297.1722 14118.0 310.8 10588.0 315.1547 375290.0 331.0 3529.4118 333.211 1342900.0 351.2 10588.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013T PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGF2alpha (LMFA03010027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1 INCHIAUX=VKTIONYPMSCHQI-XAGFEHLVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013T SCANS=1057 56.8 6666.6667 57.1 8888.8889 59.0 2222.2222 61.6 2222.2222 68.7 2222.2222 71.1 6666.6667 82.8 6666.6667 83.1 8888.8889 83.3 6666.6667 95.0 2222.2222 97.1667 20000.0 99.4 2222.2222 104.8 3333.3333 108.9 8888.8889 109.2 14444.0 111.1 2222.2222 111.3 4444.4444 113.1453 552220.0 116.8 3333.3333 117.05 3333.3333 120.9 10000.0 121.1 4444.4444 121.3375 5555.5556 123.2714 32222.0 124.8 2222.2222 125.3 2222.2222 126.8375 10000.0 127.3 4444.4444 129.0 4444.4444 132.7 5555.5556 133.1 2222.2222 133.4 2222.2222 135.0143 50000.0 135.6 7777.7778 138.9571 17778.0 139.3 2222.2222 147.0 27778.0 147.4 2222.2222 148.8 5555.5556 149.1 3333.3333 150.6 8888.8889 151.0059 63333.0 151.4 10000.0 153.3 2222.2222 154.8 2222.2222 155.3 3333.3333 159.0 6666.6667 159.3 5555.5556 161.7 2222.2222 163.045 74444.0 165.2908 181110.0 166.8 6666.6667 167.1 3333.3333 168.875 4444.4444 169.3 4444.4444 171.0 3333.3333 172.9 3333.3333 173.1 3333.3333 173.3 4444.4444 177.0742 364440.0 179.2 2222.2222 180.6 4444.4444 181.0 12222.0 181.2417 18889.0 181.4833 5555.5556 183.112 822220.0 185.5 2222.2222 188.7 7777.7778 189.3 4444.4444 191.1346 390000.0 192.8 5555.5556 193.1 7777.7778 193.3 6666.6667 193.5 6666.6667 195.1096 1004400.0 196.6 3333.3333 201.2 5555.5556 202.7 4444.4444 203.0154 46667.0 203.5 5555.5556 204.725 3333.3333 205.2667 15556.0 205.7 2222.2222 206.2 7777.7778 207.0 5555.5556 207.375 4444.4444 208.0 4444.4444 209.1383 464440.0 210.85 5555.5556 211.2 17778.0 212.9 2222.2222 216.8 21111.0 217.2 37778.0 219.1457 52222.0 219.5 6666.6667 220.6 7777.7778 221.248 112220.0 223.2152 276670.0 226.6 10000.0 226.8 2222.2222 227.0 4444.4444 227.2 5555.5556 228.9563 25556.0 229.5 3333.3333 233.05 17778.0 235.1143 78889.0 237.2 3333.3333 245.0 3333.3333 245.5 3333.3333 247.1 5555.5556 247.3 11111.0 247.6 3333.3333 249.1154 12222.0 250.6 8888.8889 251.1 8888.8889 253.4 4444.4444 255.0833 7777.7778 260.9 5555.5556 264.9 4444.4444 265.25 6666.6667 271.08 10000.0 272.7 8888.8889 273.2333 78889.0 274.9 3333.3333 275.2 2222.2222 279.0 5555.5556 281.0 4444.4444 281.2 3333.3333 281.5 2222.2222 288.8 2222.2222 289.3 4444.4444 291.3421 517780.0 291.9 4444.4444 292.61 13333.0 293.0068 85556.0 299.225 3333.3333 308.9871 57778.0 309.4731 38889.0 310.9 4444.4444 317.3032 117780.0 333.1 4444.4444 335.3256 144440.0 353.3452 1045600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013U PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGD1 (LMFA03010255) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-18,22H,2-14H2,1H3,(H,24,25)/t16-,17-,18+/m1/s1 INCHIAUX=WTCAXDJXNVRHRC-KURKYZTESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013U SCANS=1058 113.0389 45714.0 176.9417 238570.0 194.9174 212860.0 209.0665 1594300.0 216.8125 39286.0 221.0684 1605700.0 227.0875 79286.0 248.9909 87143.0 268.95 48571.0 270.9312 210000.0 272.837 28571.0 273.2 7142.8571 292.9047 534290.0 308.6913 37857.0 309.1043 108570.0 310.9492 163570.0 312.9268 67143.0 317.19 519290.0 332.9259 108570.0 335.2223 4290000.0 352.9442 652140.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013V PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-PGE1 (LMFA03010145) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1 INCHIAUX=CDUVSQMTLOYKTR-ZHALLVOQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013V SCANS=1059 113.004 162270.0 123.09 4090.9091 176.8841 255450.0 184.9742 81364.0 194.8237 158180.0 197.025 20455.0 197.2619 10455.0 209.0751 630910.0 210.8625 36818.0 216.8308 18636.0 219.175 5909.0909 221.0799 947730.0 226.8929 17727.0 227.2187 5909.0909 228.9312 14091.0 238.896 16364.0 248.9692 47727.0 268.9643 11818.0 270.955 58182.0 273.04 22727.0 292.8371 117730.0 309.0 18182.0 317.1929 448640.0 335.2434 2109500.0 352.95 43636.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013W PEPMASS=297.1707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-tetranor Prostaglandin D2 (LMFA03010245) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-13,15,19H,2-10H2,1H3,(H,20,21)/t12-,13-,15+/m1/s1 INCHIAUX=CIXGXJHOQWHINC-NFAWXSAZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013W SCANS=1060 59.0182 17273.0 70.9667 20909.0 78.6 3636.3636 79.1 4545.4545 81.1 1818.1818 87.1 1818.1818 96.8333 5454.5455 97.0 5454.5455 108.675 10909.0 109.1 12727.0 109.3 4545.4545 112.887 56364.0 113.3 12727.0 116.725 2727.2727 117.0 7272.7273 120.825 51818.0 121.2639 112730.0 129.08 52727.0 135.0 2727.2727 136.8 2727.2727 137.3 1818.1818 138.9259 236360.0 140.6 6363.6364 141.2 4545.4545 144.8 1818.1818 152.9526 87273.0 155.2 2727.2727 160.9 1818.1818 163.875 3636.3636 164.1 1818.1818 164.884 47273.0 166.9 2727.2727 170.7182 20000.0 171.2 5454.5455 172.8 3636.3636 173.15 1818.1818 175.2 1818.1818 180.8 1818.1818 182.9 2727.2727 186.7 2727.2727 188.65 4545.4545 188.95 2727.2727 191.2 2727.2727 192.6286 15455.0 193.1 10909.0 194.6 4545.4545 194.9143 16364.0 196.7 3636.3636 199.1 1818.1818 200.6 1818.1818 201.0 3636.3636 205.9 3636.3636 206.4333 5454.5455 207.0944 115450.0 208.6833 7272.7273 208.9 2727.2727 211.4 1818.1818 212.6333 5454.5455 213.0125 33636.0 214.8373 288180.0 215.8889 19091.0 216.7 10000.0 216.9 6363.6364 217.1 3636.3636 217.42 3636.3636 218.7769 79091.0 224.9 1818.1818 229.2 3636.3636 232.5 1818.1818 232.9154 14545.0 233.2167 19091.0 235.1317 165450.0 236.5 12727.0 237.0615 70000.0 237.9 1818.1818 238.6 2727.2727 248.8 1818.1818 252.8 15455.0 253.0 20000.0 253.3 31818.0 254.4467 38182.0 254.8371 105450.0 255.5 2727.2727 256.5 5454.5455 256.9857 30909.0 261.0644 240000.0 265.2 1818.1818 276.7 8181.8182 276.9692 10000.0 279.0603 955450.0 280.0 1818.1818 294.8 1818.1818 297.1126 406360.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013X PEPMASS=297.1707 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-15-keto-tetranor Prostaglandin E2 (LMFA03010246) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O INCHI=InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h12-14,18H,2-10H2,1H3,(H,20,21)/t12-,13-,14-/m1/s1 INCHIAUX=FGACPXKRXBKDQL-MGPQQGTHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013X SCANS=1061 56.85 10625.0 57.2625 1562.5 58.7 8750.0 59.0 1562.5 78.8714 6562.5 79.1 2500.0 80.7 4687.5 81.2 2812.5 93.06 7500.0 95.0 8125.0 95.175 10000.0 99.0 2812.5 106.8 1875.0 107.225 5000.0 108.9978 981560.0 113.0283 561880.0 116.7 2187.5 121.025 147500.0 122.889 57813.0 124.9429 6875.0 125.3 3437.5 133.3 2187.5 134.9759 18125.0 138.8973 188130.0 140.9048 18125.0 150.9913 42813.0 152.9924 167500.0 155.1267 6250.0 161.1 2500.0 163.0 3437.5 164.9526 82188.0 168.6 3437.5 168.8286 1875.0 170.9352 43438.0 173.1571 6562.5 176.7833 2187.5 177.1 2187.5 177.3125 2187.5 178.7 1562.5 182.6 5625.0 183.1429 3125.0 188.5 1562.5 188.9 4687.5 191.1083 4375.0 192.9487 26563.0 193.4 2187.5 195.015 24063.0 196.82 8125.0 197.1 1875.0 199.01 11875.0 201.0 8437.5 202.7 3437.5 203.0 2812.5 207.1 2500.0 207.3 2187.5 207.5 1875.0 208.8 2187.5 209.1111 8125.0 210.9375 2812.5 213.0358 47500.0 214.8586 319060.0 215.8467 20313.0 216.1 4687.5 217.0799 491250.0 218.85 22188.0 224.9375 3437.5 229.09 13125.0 231.1021 48125.0 232.9643 18125.0 235.0937 79375.0 236.3 2500.0 236.9052 90000.0 237.9 3750.0 239.2 2812.5 248.6 1875.0 248.8 1562.5 249.0571 5937.5 253.0467 38438.0 254.8105 137190.0 257.0045 38125.0 260.9192 39063.0 264.9 1562.5 276.9595 43750.0 279.1271 641560.0 281.1 1562.5 297.0941 779380.0 298.0 1875.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013Y PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13,14-dihydro-PGF2alpha (LMFA03010079) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=LLQBSJQTCKVWTD-NFUXFLSFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013Y SCANS=1062 58.9 5555.5556 98.9167 5555.5556 109.2 6666.6667 112.6 10000.0 113.275 55556.0 114.7 4444.4444 118.5 3333.3333 119.125 3333.3333 123.4 3333.3333 124.825 3333.3333 125.4 5555.5556 127.3 3333.3333 139.1 6666.6667 141.0 4444.4444 142.8 3333.3333 146.6 3333.3333 165.0 3333.3333 168.8 3333.3333 169.2 5555.5556 169.4 3333.3333 171.1833 20000.0 171.5 22222.0 173.1 6666.6667 174.9 12222.0 175.2435 40000.0 177.4 4444.4444 178.9 8888.8889 179.3 7777.7778 181.175 3333.3333 183.1 5555.5556 185.1 5555.5556 190.6 4444.4444 190.8375 16667.0 191.28 12222.0 193.2117 157780.0 197.2 28889.0 201.4 5555.5556 202.8 3333.3333 204.8 3333.3333 209.2333 7777.7778 211.025 96667.0 212.9562 27778.0 219.175 118890.0 220.975 4444.4444 221.3 4444.4444 223.15 4444.4444 223.4667 5555.5556 230.9667 6666.6667 234.825 7777.7778 236.9 15556.0 237.2625 61111.0 237.5 15556.0 249.3 4444.4444 250.6 8888.8889 257.0 4444.4444 257.3 5555.5556 263.0667 17778.0 263.7 3333.3333 264.925 7777.7778 265.5 3333.3333 267.0 5555.5556 267.3 4444.4444 273.2833 8888.8889 274.6 11111.0 275.2854 451110.0 280.9 4444.4444 281.1 3333.3333 282.8417 7777.7778 283.0 35556.0 283.3684 58889.0 290.8 8888.8889 291.2526 43333.0 293.2771 138890.0 294.6 5555.5556 295.025 3333.3333 295.2 3333.3333 300.8 34444.0 301.0 15556.0 301.2357 63333.0 309.3125 32222.0 311.2746 1097800.0 319.2532 246670.0 335.2 5555.5556 337.2857 465560.0 355.3408 1663300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000013Z PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14(15)-EpETE (LMFA03000003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=RGZIXZYRGZWDMI-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000013Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000013Z SCANS=1063 56.8 1935.4839 57.0 4193.5484 59.0 14516.0 71.0 2258.0645 80.7 2903.2258 81.0 3548.3871 82.8 3225.8065 83.3 1612.9032 92.7 3225.8065 95.1 3870.9677 97.2 5161.2903 107.3 9354.8387 108.6 2258.0645 108.9 9677.4194 110.9 8709.6774 112.8 2258.0645 112.8 2258.0645 113.1 2903.2258 113.4 1935.4839 116.8 1935.4839 118.9 1935.4839 121.0 18065.0 122.6 2903.2258 123.0 3548.3871 123.3 4193.5484 125.2 7419.3548 127.0 1935.4839 130.6 1612.9032 130.9 2903.2258 132.9 4516.129 133.2 1935.4839 134.6 1935.4839 134.9 6451.6129 136.9 5483.871 137.3 3548.3871 139.0 1935.4839 140.3 1935.4839 141.0 20968.0 142.7 1612.9032 143.0 1612.9032 143.2 1935.4839 147.0 9354.8387 147.4 9677.4194 149.2 10323.0 151.1 2580.6452 153.2 2258.0645 154.6 1935.4839 156.9 1612.9032 157.2 1935.4839 158.7 3870.9677 159.1 2580.6452 159.3 1935.4839 160.9 5161.2903 163.0 15161.0 165.0 2580.6452 165.3 1612.9032 167.1 4516.129 169.1 1935.4839 171.3 1612.9032 173.0 2903.2258 175.2 31613.0 175.8 3870.9677 176.1 4193.5484 176.7 4193.5484 177.4 5161.2903 179.2 4838.7097 180.9 6129.0323 181.2 2580.6452 184.7 1935.4839 186.7 2580.6452 186.9 2258.0645 187.2 1612.9032 189.2 8709.6774 191.2 18387.0 193.1 10000.0 194.9 2258.0645 201.1 16774.0 202.9 13871.0 205.2 7419.3548 207.2 158060.0 208.9 2258.0645 209.3 1612.9032 210.9 1612.9032 211.2 1612.9032 212.8 5483.871 214.6 1935.4839 215.0 2258.0645 215.3 1612.9032 216.8 4516.129 217.3 6774.1935 218.9 61935.0 220.1 10000.0 220.6 5806.4516 221.0 11613.0 221.4 12258.0 226.8 1612.9032 227.1 2903.2258 227.3 2258.0645 228.5 2258.0645 229.2 4838.7097 231.1 3548.3871 232.6 3548.3871 233.1 6129.0323 234.9 74516.0 236.9 2258.0645 237.2 1935.4839 243.0 2580.6452 243.3 2580.6452 245.2 1612.9032 246.8 10645.0 247.3 11290.0 248.1 34194.0 248.7 5483.871 248.9 2903.2258 249.2 2903.2258 253.0 2903.2258 255.3 48387.0 257.0 8387.0968 266.8 2580.6452 268.6 1612.9032 268.8 2258.0645 269.2 2580.6452 273.1 13548.0 277.1 10968.0 280.9 1612.9032 281.2 1612.9032 285.1 1612.9032 289.0 2258.0645 289.0 2258.0645 289.2 4838.7097 296.8 9677.4194 299.3 20645.0 317.3 55806.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000140 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE (LMFA03080005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10- INCHIAUX=JBSCUHKPLGKXKH-ILYOTBPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000140 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000140 SCANS=1064 57.0143 12273.0 58.9377 83636.0 66.9 7272.7273 67.1 4090.9091 67.3 7727.2727 70.84 2727.2727 71.0583 10000.0 80.8707 35000.0 83.0 11818.0 93.0156 29545.0 95.0969 26364.0 96.8 10455.0 97.0083 10455.0 97.28 3636.3636 99.0353 98182.0 104.8 6363.6364 107.0324 69545.0 108.9 19091.0 109.2 3181.8182 113.0478 444090.0 116.6 5000.0 116.9821 31364.0 119.03 6363.6364 119.2818 14091.0 121.0129 340000.0 123.0813 34545.0 126.9333 40000.0 129.0618 51818.0 133.0214 25455.0 134.8 5000.0 135.081 13636.0 135.3 13636.0 136.8 8181.8182 136.9937 15000.0 137.2727 7272.7273 139.18 62273.0 140.8509 89091.0 142.7 5454.5455 143.075 18636.0 147.0571 72273.0 149.0508 133640.0 151.0538 77727.0 153.0 3181.8182 153.24 2727.2727 154.6542 27727.0 154.9 10909.0 159.0857 9545.4545 160.9 15455.0 161.2923 40455.0 163.0967 98636.0 165.0056 30909.0 166.6 7272.7273 167.0746 49091.0 169.0 6818.1818 172.7 4090.9091 173.0333 6363.6364 175.0991 1171800.0 177.1145 100000.0 179.0231 32727.0 180.8 11364.0 181.12 37727.0 182.9705 25909.0 186.725 7272.7273 189.02 96364.0 190.7346 10000.0 191.1518 47273.0 193.078 190000.0 195.1071 21364.0 200.9421 50909.0 202.4 3181.8182 203.1065 424550.0 205.0178 169090.0 207.1114 225000.0 211.1167 8181.8182 214.9484 40455.0 217.0143 11364.0 217.26 2727.2727 219.1063 1772700.0 221.1005 226360.0 222.7 6363.6364 223.114 30909.0 229.0029 42273.0 230.9 13182.0 233.0273 29091.0 233.3 2727.2727 235.0368 25455.0 236.9057 254550.0 238.9967 25000.0 241.225 13182.0 245.2667 10909.0 246.8 4090.9091 247.1867 7727.2727 248.1333 24091.0 250.9182 16364.0 252.6 2727.2727 255.0568 45455.0 257.1944 1351400.0 258.5 3636.3636 258.8565 41818.0 259.9 3636.3636 270.5 3636.3636 271.075 24545.0 272.9333 5000.0 273.265 14091.0 275.202 258180.0 278.9797 125910.0 283.1957 39091.0 290.7 7272.7273 290.9 12273.0 291.1 22273.0 291.3667 10455.0 299.089 147270.0 301.1824 1023200.0 319.1789 1336800.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000141 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=14,15-DiHETE (LMFA03060077) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10- INCHIAUX=BLWCDFIELVFRJY-QXBXTPPVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000141 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000141 SCANS=1065 112.9 7941.1765 129.3 39412.0 163.2 14412.0 175.0 8235.2941 189.3 5588.2353 193.0 5294.1176 195.0 7058.8235 201.3 7352.9412 207.2 481760.0 219.1 37941.0 233.0 6470.5882 237.1 44706.0 255.1 21765.0 257.2 32059.0 275.1 5588.2353 277.0 11176.0 296.9 8823.5294 301.3 38529.0 317.1 16471.0 319.2 61176.0 335.3 5882.3529 337.4 255880.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000142 PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-DiHETrE (LMFA03050010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10- INCHIAUX=SYAWGTIVOGUZMM-ILYOTBPNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000142 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000142 SCANS=1066 127.2 18387.0 139.1 6774.1935 162.9 9677.4194 175.3 5806.4516 177.1 16774.0 189.1 5806.4516 193.0 8709.6774 201.0 9032.2581 203.1 18387.0 205.2 5161.2903 207.1 474520.0 209.2 5806.4516 216.9 6451.6129 219.2 28710.0 221.1 9032.2581 230.9 4838.7097 234.7 5161.2903 237.1 40323.0 246.9 13548.0 247.4 11290.0 248.2 37097.0 252.6 5483.871 253.1 6774.1935 255.1 21613.0 265.1 26452.0 273.3 9677.4194 275.0 10000.0 295.0 13226.0 299.1 21613.0 315.1 9677.4194 317.2 43226.0 335.2 221290.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000143 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-14-HDoHE (LMFA04000030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ INCHIAUX=ZNEBXONKCYFJAF-BGKMTWLOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000143 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000143 SCANS=1067 160.8 5000.0 179.1 1904.7619 184.7536 5238.0952 185.1 3333.3333 199.8 3333.3333 204.8667 11667.0 205.3 5238.0952 214.7 3333.3333 226.6 5000.0 226.8 1904.7619 233.0 3333.3333 233.9 3333.3333 254.9 3333.3333 260.6 2142.8571 261.1938 3571.4286 262.2 3571.4286 282.6 3333.3333 282.8 2380.9524 299.4 8333.3333 302.7773 12143.0 303.2 16667.0 311.8 3571.4286 325.5 3333.3333 343.0 26190.0 343.3 15476.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000144 PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=alpha-15(16)-EpODE (LMFA02000041) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10- INCHIAUX=HKSDVVJONLXYKL-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000144 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000144 SCANS=1068 193.0182 77778.0 193.3276 87778.0 208.9 51111.0 210.9154 46667.0 221.1295 157780.0 223.2902 268890.0 231.1261 97778.0 232.7 21111.0 233.1231 53333.0 235.1016 1342200.0 236.0954 64444.0 249.1163 171110.0 272.9526 102220.0 275.1851 1103300.0 293.1713 1390000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000145 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-11beta-PGF2alpha (LMFA03010011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CC(=O)O)[C@@H](O)C[C@@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15+,16-,17-/m0/s1 INCHIAUX=IDKLJIUIJUVJNR-KSJYGFEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000145 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000145 SCANS=1069 59.2 1666.6667 70.8 1333.3333 90.7 22333.0 91.0712 61333.0 94.9 1333.3333 96.7 1666.6667 97.0875 3333.3333 99.0432 73000.0 107.9856 50000.0 112.8824 19333.0 113.268 8333.3333 114.8667 2333.3333 118.7 3666.6667 119.1 3000.0 120.8 1333.3333 121.1 1333.3333 127.0 1333.3333 134.2 2333.3333 136.9979 52667.0 138.725 6000.0 141.0 5666.6667 145.0305 792000.0 146.6833 2666.6667 148.8125 4333.3333 150.7667 3333.3333 151.3 1333.3333 153.1067 38000.0 154.7 1333.3333 160.6583 4666.6667 160.9857 5000.0 161.2 1666.6667 163.0491 732670.0 166.85 3333.3333 172.9947 24333.0 177.2 2666.6667 179.0092 166330.0 181.113 29667.0 182.9286 28000.0 184.8 1333.3333 189.7625 1666.6667 190.2 4333.3333 190.7625 7666.6667 191.3357 9000.0 192.7 1333.3333 195.2 1666.6667 198.8833 1666.6667 201.1 9000.0 201.4 4666.6667 204.0 1333.3333 206.8 2333.3333 207.4 1666.6667 208.3 2000.0 219.1242 118000.0 220.6333 2000.0 220.9 5000.0 221.1 7000.0 224.9 1333.3333 226.2 1333.3333 227.1553 246000.0 230.9191 54667.0 233.4 2333.3333 237.1201 228000.0 240.9667 2666.6667 242.9574 91667.0 245.146 275000.0 252.9 2000.0 261.1346 35667.0 263.3333 36000.0 264.9651 37333.0 280.9864 16000.0 282.9 2000.0 283.7 1666.6667 284.7833 6666.6667 304.85 4666.6667 305.1167 1666.6667 306.85 8333.3333 325.223 92000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000146 PEPMASS=319.2217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2-d4 (LMFA03010250) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C=CC(=O)/C1=C/C=C/CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1/i8D2,11D2 INCHIAUX=VHRUMKCAEVRUBK-NSTSLKHFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000146 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000146 SCANS=1070 58.9841 30455.0 116.939 20000.0 140.9125 51818.0 160.9188 141140.0 176.9073 132950.0 179.1 4318.1818 192.9222 29318.0 194.8824 24545.0 203.0195 108640.0 204.1268 23409.0 214.9233 44773.0 217.0051 40227.0 217.9833 16818.0 218.2 7727.2727 219.0226 32955.0 220.9385 27727.0 228.9 10455.0 230.8 9318.1818 231.1571 11818.0 232.9625 24773.0 234.6235 11591.0 234.9444 16591.0 236.9235 254320.0 238.9389 22500.0 245.2049 32273.0 255.12 27500.0 258.9548 64773.0 270.9105 20909.0 275.1982 2210700.0 278.9281 106820.0 298.9939 113860.0 300.6 5909.0909 301.1747 55682.0 319.1425 509550.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000147 PEPMASS=315.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-deoxy-delta-12,14-PGJ2 (LMFA03010021) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1 INCHIAUX=VHRUMKCAEVRUBK-GODQJPCRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000147 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000147 SCANS=1071 157.9534 82727.0 160.0127 54242.0 188.9924 83333.0 203.1038 406970.0 217.0921 248790.0 229.0351 62727.0 232.9165 250610.0 243.1138 97879.0 252.9133 16970.0 255.0272 131820.0 269.1433 38182.0 271.1454 5848200.0 294.927 84848.0 297.157 121520.0 315.1161 864850.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000148 PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF1alpha (LMFA03010258) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=DZUXGQBLFALXCR-PUCCXBQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000148 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000148 SCANS=1072 112.8 5925.9259 166.8 2962.963 182.7 2962.963 190.7 4814.8148 193.0 4444.4444 194.8 4814.8148 197.2 3333.3333 209.0 4444.4444 209.2 5555.5556 211.1 26296.0 212.5 2962.963 212.9 3703.7037 213.2 2962.963 219.2 16667.0 221.2 3333.3333 231.2 2962.963 237.2 43333.0 249.3 7407.4074 255.0 6666.6667 255.0 6666.6667 255.3 9629.6296 257.1 5185.1852 263.0 9629.6296 265.1 21481.0 272.8 4074.0741 275.2 26296.0 283.1 7777.7778 291.0 14815.0 293.2 168520.0 295.0 5555.5556 300.5 4814.8148 301.2 67407.0 311.4 277410.0 317.4 3333.3333 319.1 45556.0 337.1 17037.0 355.3 146300.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000149 PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha (LMFA03110001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000149 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000149 SCANS=1073 98.6 1111.1111 110.5 1111.1111 110.8 1111.1111 111.2 1851.8519 113.0 4074.0741 116.7 1481.4815 118.9 1481.4815 123.0 1111.1111 134.7 1111.1111 135.2 1111.1111 136.8 1851.8519 137.3 1481.4815 139.2 1111.1111 146.7 2592.5926 148.9 1111.1111 150.9 1851.8519 153.0 1111.1111 162.9 1111.1111 164.8 6666.6667 165.1 5185.1852 165.3 5555.5556 166.8 2222.2222 167.3 1481.4815 168.8 1111.1111 169.2 1481.4815 171.1 8518.5185 173.0 8518.5185 174.9 1111.1111 177.2 20741.0 178.8 2962.963 179.1 3333.3333 179.3 3333.3333 180.8 5925.9259 181.2 6296.2963 182.9 2962.963 183.2 4074.0741 183.9 1111.1111 184.9 2222.2222 185.1 1481.4815 185.4 1851.8519 187.1 1111.1111 188.9 3333.3333 189.3 1481.4815 191.1 13333.0 193.1 32593.0 194.8 32593.0 196.1 1111.1111 196.6 1111.1111 197.1 1481.4815 199.1 1481.4815 200.6 2592.5926 201.2 4444.4444 202.6 1111.1111 203.0 2222.2222 204.4 1111.1111 204.8 2592.5926 205.1 2222.2222 206.6 2222.2222 207.3 2962.963 209.2 30741.0 210.9 12222.0 217.1 24815.0 218.3 1111.1111 218.9 17037.0 220.9 13333.0 223.2 1111.1111 226.7 1111.1111 227.0 2222.2222 227.4 1851.8519 229.1 10741.0 229.3 7407.4074 231.1 1481.4815 232.8 2592.5926 233.0 1851.8519 235.0 43704.0 236.6 2222.2222 237.0 4444.4444 237.4 4814.8148 238.0 1111.1111 242.8 1481.4815 243.2 2592.5926 245.0 3333.3333 247.2 65556.0 248.8 4814.8148 249.3 2592.5926 250.5 3333.3333 250.9 2962.963 252.2 1481.4815 252.8 7777.7778 253.4 7777.7778 255.4 24815.0 261.1 3333.3333 261.4 3333.3333 263.4 30741.0 264.5 1851.8519 265.2 8518.5185 266.7 1481.4815 267.1 1111.1111 268.5 1111.1111 268.7 1111.1111 269.0 1111.1111 269.2 1481.4815 270.6 5185.1852 271.1 9259.2593 273.3 51481.0 274.8 1111.1111 275.1 2962.963 278.9 4814.8148 281.0 13333.0 289.3 10741.0 291.1 88889.0 292.7 22593.0 295.2 1111.1111 299.3 24815.0 305.1 1111.1111 307.1 1111.1111 309.3 95926.0 310.6 4814.8148 310.9 2962.963 311.3 2592.5926 313.1 1851.8519 315.1 2592.5926 317.4 21852.0 335.1 10000.0 353.0 96667.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014A PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF3alpha (LMFA03110007) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-PJCXKLBTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014A SCANS=1074 83.1 10000.0 110.8 20000.0 111.0 10000.0 113.2 5714.2857 118.9333 5714.2857 123.0 8571.4286 135.2 5714.2857 137.01 35714.0 145.0 7142.8571 161.0 5714.2857 162.9875 22857.0 165.0059 62857.0 168.9 12857.0 170.9972 184290.0 173.1303 80000.0 174.6 5714.2857 174.9333 20000.0 175.36 11429.0 176.9 5714.2857 178.6 18571.0 179.05 10000.0 180.5 7142.8571 181.0744 84286.0 182.7 5714.2857 183.1714 21429.0 186.8 5714.2857 191.0136 257140.0 192.9741 470000.0 194.8 5714.2857 198.9 18571.0 200.775 14286.0 201.4 11429.0 207.05 35714.0 208.9662 480000.0 211.1 5714.2857 215.0 7142.8571 217.0618 228570.0 218.996 415710.0 220.98 61429.0 221.3 80000.0 227.0967 95714.0 233.1 5714.2857 235.0635 235710.0 237.2 5714.2857 237.9021 100000.0 238.3462 34286.0 243.0375 10000.0 245.1354 535710.0 246.8 5714.2857 249.2 18571.0 252.8167 28571.0 253.1746 168570.0 259.0 5714.2857 260.7 11429.0 261.0846 80000.0 263.2333 45714.0 263.98 22857.0 270.9889 154290.0 279.15 41429.0 287.0333 5714.2857 289.1196 194290.0 290.9875 21429.0 291.2 5714.2857 297.1727 44286.0 297.5 5714.2857 307.0955 354290.0 314.9 7142.8571 315.1 11429.0 315.3 7142.8571 333.0333 12857.0 333.4143 22857.0 351.3193 284290.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014B PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-15-HEPE (LMFA03070032) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ INCHIAUX=WLKCSMCLEKGITB-XWJJKCKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014B SCANS=1075 59.1 8437.5 67.3 1875.0 92.8 2187.5 93.2 2500.0 95.1 1875.0 96.5 1875.0 96.8 4062.5 97.1 4687.5 106.9 8125.0 108.8 2812.5 111.0 4375.0 112.8 1562.5 113.1 1562.5 115.1 1562.5 117.1 1875.0 119.0 1875.0 121.0 15000.0 122.7 2187.5 123.4 1562.5 132.7 3125.0 133.0 2812.5 133.3 3437.5 135.0 1875.0 137.0 1875.0 137.3 2187.5 140.7 14688.0 142.5 1562.5 142.9 2812.5 147.1 14375.0 148.9 9062.5 153.1 1562.5 155.0 1875.0 159.1 5312.5 161.0 2500.0 163.0 12813.0 166.7 2500.0 167.2 2500.0 168.7 1875.0 169.1 1562.5 169.3 2500.0 170.8 1562.5 173.2 2500.0 174.9 47500.0 176.1 4375.0 176.9 4375.0 179.3 1562.5 181.2 3125.0 185.2 2187.5 187.1 2500.0 189.0 2500.0 189.2 2500.0 190.7 12188.0 193.0 5000.0 199.0 2812.5 201.1 20938.0 203.3 18438.0 204.9 5000.0 205.1 4375.0 211.1 1562.5 212.4 1875.0 212.8 5937.5 214.9 2812.5 215.3 1875.0 216.7 3125.0 217.0 3125.0 217.2 2187.5 219.2 126560.0 220.2 5625.0 221.1 11875.0 226.9 2187.5 227.3 1875.0 229.2 4375.0 230.9 2187.5 232.8 4062.5 233.1 3750.0 235.0 45313.0 235.6 1562.5 237.0 1875.0 237.3 2500.0 245.0 1562.5 247.0 19063.0 247.2 15625.0 248.0 26563.0 249.3 3750.0 252.5 1875.0 252.5 1875.0 255.1 74063.0 256.8 13750.0 267.0 1875.0 268.8 2187.5 269.0 2187.5 269.2 1562.5 273.2 11875.0 276.5 3750.0 277.0 8750.0 281.1 1562.5 289.1 2187.5 296.6 6562.5 297.1 11250.0 299.2 35938.0 317.2 52500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014C PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,15S-DiHETE (LMFA03060010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=UXGXCGPWGSUMNI-BVHTXILBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014C SCANS=1076 114.9626 1635600.0 119.0296 328150.0 163.1346 179260.0 173.0633 1694800.0 201.0895 876300.0 235.0789 410740.0 255.1635 1374400.0 273.1882 303700.0 317.2019 484810.0 335.1429 408150.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014D PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HETE (LMFA03060087) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=JSFATNQSLKRBCI-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014D SCANS=1079 58.9481 38214.0 67.3 2142.8571 81.125 3571.4286 92.8 5714.2857 94.86 4642.8571 98.7727 8571.4286 99.055 18571.0 99.3 3214.2857 107.0 4285.7143 107.2 2500.0 109.0 5357.1429 112.4 1428.5714 113.2625 62857.0 116.5333 2142.8571 116.95 12143.0 117.2 1785.7143 121.009 111790.0 123.0 4642.8571 125.2 1428.5714 127.2333 1428.5714 132.8167 2500.0 133.1 3214.2857 133.8 1428.5714 136.8143 7500.0 138.5 1428.5714 138.7 2500.0 138.96 2142.8571 139.2 1428.5714 141.0063 68214.0 143.0333 4285.7143 146.9276 13929.0 147.3 2142.8571 148.9625 31429.0 150.8955 18929.0 153.0 1785.7143 154.6 5357.1429 154.8 10000.0 155.0 4285.7143 155.1833 1785.7143 158.9 2142.8571 160.8359 51429.0 161.2773 6071.4286 163.0 15357.0 165.0 2500.0 167.0 2857.1429 167.2125 5357.1429 170.9 1785.7143 172.975 9285.7143 175.0481 590000.0 176.9853 48929.0 177.84 5714.2857 178.2333 1428.5714 178.6 1428.5714 179.05 5000.0 179.4 5000.0 180.9 1428.5714 182.8 11071.0 183.18 9285.7143 186.6 2142.8571 187.2 1785.7143 191.2 2857.1429 191.4 2142.8571 192.9068 55357.0 194.6 4642.8571 194.9545 8214.2857 195.3 1785.7143 200.675 3928.5714 201.16 7500.0 201.4 1785.7143 203.0932 135000.0 204.9857 40357.0 206.9 1785.7143 209.4 1428.5714 210.9889 5000.0 214.9228 47857.0 217.0182 6071.4286 217.3 2857.1429 219.0828 1077100.0 221.0391 33571.0 222.7 7142.8571 223.3 3571.4286 228.9273 7142.8571 230.8 14286.0 232.7 5714.2857 233.17 12857.0 234.9593 26786.0 236.8905 219290.0 237.6 1428.5714 238.5 2500.0 238.7818 10000.0 239.1 6428.5714 241.0875 4285.7143 245.0 2142.8571 245.4 1428.5714 246.8333 1428.5714 248.8 5000.0 250.8125 10000.0 251.06 4642.8571 252.7 1428.5714 253.0 1428.5714 254.5 7857.1429 254.7714 3571.4286 255.0643 3928.5714 257.1869 617140.0 258.9913 35357.0 260.0 1428.5714 270.8571 9285.7143 271.1583 2500.0 271.5 1785.7143 272.925 5000.0 273.3 2142.8571 275.2195 82500.0 279.0474 93214.0 283.0545 12143.0 299.0203 89286.0 301.2149 572500.0 316.9 3214.2857 317.6 1428.5714 319.1561 675000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014E PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HETrE (LMFA03050026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,11-9-,17-14+ INCHIAUX=IUKXMNDGTWTNTP-RHDCIPCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014E SCANS=1080 195.1 10000.0 205.1 10000.0 207.2 10000.0 221.0771 565000.0 251.1 7500.0 252.4 7500.0 261.2 7500.0 276.925 12500.0 277.3 7500.0 280.4 15000.0 280.925 27500.0 281.2 12500.0 293.2 22500.0 300.6 25000.0 301.0 87500.0 303.3227 242500.0 321.0122 475000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014F PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-hydroxy-linoleic acid (LMFA02000316) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCC(O)C/C=C\C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- INCHIAUX=MZQXAWAWDWCIKG-OHPMOLHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014F SCANS=1081 223.1214 13847000.0 277.1675 8231400.0 295.2149 18377000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014G PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGE1 (LMFA03010146) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,19-/m1/s1 INCHIAUX=VXPBDCBTMSKCKZ-XQHNHVHJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014G SCANS=1082 175.0567 36429.0 192.869 247140.0 207.0829 102860.0 209.0641 377860.0 218.9938 89286.0 225.0719 71429.0 234.9639 90714.0 237.0614 3987900.0 246.818 72143.0 266.975 71429.0 291.1136 82143.0 307.1535 116430.0 315.1619 268570.0 333.4002 5399300.0 351.2079 3908600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014H PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGE2 (LMFA03010030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,19-/m1/s1 INCHIAUX=YRTJDWROBKPZNV-KMXMBPPJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014H SCANS=1083 94.88 17857.0 109.25 15000.0 112.9956 455710.0 126.8765 11429.0 127.3833 5000.0 136.6 3571.4286 140.6 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271.08 15714.0 271.4 3571.4286 279.0 5000.0 279.3 5000.0 283.1 6428.5714 284.8 12857.0 285.0 4285.7143 285.2 4285.7143 285.4 5000.0 287.1725 1512100.0 289.0792 94286.0 301.9 4285.7143 302.9 8571.4286 303.1462 20000.0 304.65 16429.0 305.1467 65714.0 306.8167 3571.4286 307.4 6428.5714 309.19 17857.0 313.1563 205000.0 321.0177 19286.0 328.4 3571.4286 328.74 6428.5714 329.1636 18571.0 331.1287 1520700.0 349.217 1410700.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014I PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-keto-PGF2alpha (LMFA03010026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 INCHIAUX=LOLJEILMPWPILA-AMFHKTBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014I SCANS=1084 112.9 20769.0 113.1 29231.0 113.4 7692.3077 157.08 20769.0 168.9917 61538.0 170.9 12308.0 173.0556 29231.0 173.4 8461.5385 174.7 5384.6154 177.075 121540.0 184.9 7692.3077 185.2 5384.6154 185.4 7692.3077 187.1 6923.0769 188.94 6153.8462 191.1741 90769.0 192.8636 353850.0 194.948 23846.0 197.1 6153.8462 200.5 18462.0 200.8135 73077.0 201.2528 139230.0 202.5 3846.1538 204.7 3846.1538 206.7 5384.6154 206.9 3846.1538 207.1 10769.0 208.5 13077.0 208.8756 54615.0 211.1 5384.6154 214.9167 9230.7692 217.0744 266150.0 219.0434 1803100.0 223.1 3846.1538 226.6 11538.0 226.8 14615.0 227.0889 13846.0 235.0265 211540.0 237.2 4615.3846 244.8167 13846.0 245.35 3846.1538 246.5 13077.0 247.0 80000.0 249.225 5384.6154 253.0792 66154.0 266.9146 58462.0 268.6455 10000.0 269.0 44615.0 269.2583 72308.0 270.0125 13077.0 271.089 287690.0 272.7 3846.1538 273.0 6923.0769 273.3 4615.3846 278.6 6153.8462 279.1703 116920.0 289.162 1612300.0 290.5 6923.0769 290.9391 49231.0 291.5 9230.7692 297.2358 195380.0 305.35 30000.0 306.6 14615.0 307.1947 203080.0 310.8 15385.0 311.0 7692.3077 315.1633 2780800.0 330.9 12308.0 331.16 12308.0 333.229 360770.0 350.7 10769.0 351.0706 58462.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014J PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-15-keto-PGF2alpha (LMFA03110005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,18-,19+/m0/s1 INCHIAUX=LOLJEILMPWPILA-RLXHZABYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014J SCANS=1085 112.8778 28438.0 169.015 39688.0 173.1132 28750.0 177.0652 104690.0 185.0783 29375.0 187.1 5312.5 191.0449 60000.0 192.9086 155310.0 200.9756 85625.0 207.1545 12188.0 208.9244 116880.0 217.0557 331880.0 219.0449 1388800.0 235.1483 141880.0 245.2538 15313.0 246.7818 28125.0 248.7684 38125.0 253.0832 54063.0 266.6 8437.5 269.0 56250.0 271.1546 209380.0 279.1872 94063.0 289.1464 1391900.0 290.82 53125.0 297.2651 147500.0 304.9375 9062.5 305.2467 15938.0 307.0761 183440.0 315.1649 2873100.0 333.1749 315000.0 351.1128 86875.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014K PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-Oxo-ETE (LMFA03060051) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=YGJTUEISKATQSM-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014K SCANS=1086 57.0 2666.6667 58.9 9666.6667 59.2 12000.0 67.2 3333.3333 93.1 13667.0 97.0 3333.3333 107.1 63000.0 112.9 217000.0 121.1 28333.0 126.8 3666.6667 132.7 3666.6667 132.9 5666.6667 133.2 4666.6667 134.9 3000.0 139.1 52667.0 141.1 21000.0 147.0 61333.0 151.0 5000.0 153.2 10333.0 159.2 13333.0 162.9 6666.6667 164.9 23667.0 166.8 2666.6667 173.0 3333.3333 175.1 17333.0 175.7 6666.6667 175.9 3000.0 177.2 11333.0 177.9 4000.0 178.4 4333.3333 178.9 7333.3333 180.8 3000.0 185.2 2333.3333 187.0 2666.6667 188.8 3000.0 189.1 2666.6667 191.0 27667.0 193.0 5000.0 194.7 2333.3333 195.0 2666.6667 200.9 6666.6667 203.0 37333.0 212.7 4000.0 213.2 3333.3333 214.9 2333.3333 215.1 2333.3333 215.5 2333.3333 216.6 2333.3333 217.1 4000.0 217.4 3333.3333 219.0 51667.0 228.9 2333.3333 231.0 3333.3333 233.2 4666.6667 234.8 56000.0 239.2 8666.6667 245.2 11333.0 249.2 3666.6667 253.0 2666.6667 255.0 5333.3333 257.1 12000.0 266.7 2333.3333 269.1 2666.6667 273.2 169000.0 277.0 8000.0 281.2 3333.3333 296.9 11000.0 299.3 18667.0 317.2 132670.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014L PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16(17)-EpDPE (LMFA04000037) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=BCTXZWCPBLWCRV-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014L SCANS=1089 56.6 3500.0 57.1 1000.0 57.4 1000.0 59.0 6000.0 64.7 1000.0 66.8 3000.0 67.1 3000.0 67.3 3500.0 68.7 2000.0 68.9 3000.0 69.2 3000.0 70.8 3000.0 71.3 3000.0 72.8 1000.0 80.9 5000.0 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5000.0 245.0 41500.0 245.9 4500.0 246.3 4000.0 247.2 13000.0 249.0 1500.0 252.4 1000.0 252.7 2500.0 253.1 2500.0 254.5 2000.0 255.1 8000.0 256.4 2500.0 257.0 2500.0 257.7 1000.0 258.7 3000.0 259.2 3000.0 261.0 16000.0 261.8 1500.0 262.4 1000.0 262.9 5000.0 264.8 1500.0 265.0 3000.0 265.2 3000.0 268.7 1000.0 269.1 2500.0 270.8 1000.0 271.3 6000.0 271.5 1000.0 271.7 1000.0 272.8 10000.0 273.2 9000.0 274.3 38000.0 275.1 2500.0 276.4 1000.0 276.7 1500.0 277.0 2000.0 278.7 2500.0 279.0 1500.0 281.3 51000.0 283.0 13000.0 284.7 1000.0 285.2 2000.0 294.7 2000.0 295.0 1500.0 295.2 1500.0 299.4 22500.0 302.6 9500.0 303.1 9000.0 307.6 1000.0 308.9 1000.0 311.3 1000.0 314.8 2500.0 315.3 3500.0 323.0 10500.0 325.1 16500.0 328.2 1000.0 343.3 42500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014M PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16,17-DiHDPE (LMFA04000042) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/b7-5-,8-6-,13-11-,14-3-,15-12- INCHIAUX=YXQCSWUATWXVGK-ZYADFMMDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014M SCANS=1090 72.6 3600.0 73.0 4800.0 106.7 3200.0 113.2 3200.0 120.8 5600.0 121.0 6800.0 121.3 5200.0 127.3 17600.0 134.9 6400.0 160.9 4800.0 161.1 4800.0 163.1 5600.0 189.1 42000.0 196.8 3600.0 197.1 4000.0 201.2 10000.0 203.2 8400.0 205.1 4000.0 211.3 3200.0 215.0 4000.0 217.1 32400.0 218.2 5200.0 218.8 12000.0 229.2 17200.0 233.2 282800.0 235.0 3600.0 245.2 20800.0 247.1 16000.0 254.9 4800.0 255.2 4800.0 256.8 4400.0 261.2 8000.0 263.0 25200.0 273.2 7600.0 273.2 7600.0 273.4 8000.0 274.0 32800.0 276.6 3200.0 277.0 3200.0 278.9 6400.0 281.4 17600.0 291.3 34400.0 299.3 9200.0 301.1 7200.0 320.7 4400.0 321.2 5600.0 325.3 15200.0 341.0 8400.0 343.3 28000.0 361.3 199600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014N PEPMASS=307.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-B1-PhytoP (LMFA02030004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/C1=C(CCCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=WJSAFQZKYVRPGM-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014N SCANS=1091 199.1127 145000.0 223.055 443750.0 235.0875 1091300.0 246.9483 147500.0 266.9365 773750.0 286.9636 383750.0 289.1415 390000.0 307.1734 2258800.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014O PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-16-HDoHE (LMFA04000031) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ INCHIAUX=CSXQXWHAGLIFIH-VUARBJEWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014O SCANS=1092 178.5 6571.4286 183.5 5428.5714 184.7 4571.4286 189.0 8000.0 189.5 8000.0 200.8 16000.0 219.1 6000.0 233.0118 232570.0 260.6 2571.4286 275.0429 4571.4286 299.4 12000.0 302.8 4000.0 303.0 7142.8571 311.7 5142.8571 325.3 6000.0 330.0 4000.0 342.8 23714.0 343.0941 72286.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014P PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-HETE (LMFA03060105) [M-H]- PI=N.Kampschulte, 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245.0933 14857.0 255.0032 33429.0 257.2097 1262000.0 258.9339 59429.0 271.0875 17143.0 275.1813 134290.0 278.9148 81429.0 283.2868 42857.0 298.975 106570.0 301.215 2199100.0 317.1875 11714.0 319.1797 1635100.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014Q PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(18)-EpETE (LMFA03000004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=GPQVVJQEBXAKBJ-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014Q 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288.2 3103.4483 289.0 835.249 297.4 1302.682 299.2 30245.0 315.0 1379.3103 315.3 1379.3103 317.2 50092.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014R PEPMASS=397.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(RS)-10-epi-SC-D15-11-dihomo-IsoF (LMFA04020529) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/[C@@H]1O[C@H]([C@H](O)C/C=C\CCCCCC(=O)O)C[C@@H]1O INCHI=InChI=1S/C22H38O6/c1-2-3-8-11-17(23)14-15-20-19(25)16-21(28-20)18(24)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20+,21+/m1/s1 INCHIAUX=RUBQAJUFMBPPEA-WOSHECNLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014R SCANS=1095 58.8 1476.1905 59.1 2857.1429 95.0 1428.5714 97.0 3523.8095 112.7 5428.5714 113.0 4666.6667 136.9 3571.4286 139.1 1428.5714 141.0 857.1429 149.2 1428.5714 154.8167 10810.0 155.1591 16476.0 155.4 4333.3333 156.8 2190.4762 160.5 1428.5714 160.9 2142.8571 164.6 1428.5714 165.1 2857.1429 167.1 761.9048 170.7 1428.5714 171.2 2190.4762 172.9 3904.7619 173.25 2904.7619 174.9 1476.1905 176.6 2190.4762 179.0 1428.5714 181.0 1428.5714 183.2 2142.8571 185.2938 1428.5714 187.2 1428.5714 188.9 3571.4286 192.7 2190.4762 193.0506 7904.7619 193.3 2142.8571 193.5 2142.8571 195.2 1428.5714 196.0 1428.5714 197.1 2285.7143 203.025 2190.4762 204.8 2904.7619 205.0 2857.1429 208.7 6000.0 210.7 4285.7143 211.2 3571.4286 213.0 7142.8571 214.7 1428.5714 217.0 4380.9524 217.2 5904.7619 219.3 1428.5714 220.4 2142.8571 221.0684 107330.0 221.7 1428.5714 222.8 761.9048 225.1 761.9048 227.1 2904.7619 228.8 3619.0476 230.7 761.9048 231.7 761.9048 232.5 3809.5238 233.3 4095.2381 234.1 2142.8571 238.7 2952.381 239.0 5714.2857 239.4 5714.2857 239.7 2857.1429 240.1 809.5238 244.9 2190.4762 245.1 904.7619 248.6 2285.7143 249.2 2142.8571 252.8 2904.7619 253.0 2428.5714 256.0 1428.5714 256.3 714.2857 259.2 1476.1905 260.95 1428.5714 261.3 1428.5714 262.85 714.2857 263.3467 761.9048 267.7 2142.8571 268.3 2142.8571 268.6 4333.3333 269.5 714.2857 271.1983 7190.4762 271.7 1666.6667 272.6 5047.619 273.0362 7000.0 279.1949 3714.2857 281.3 1476.1905 288.8 1476.1905 290.6 2904.7619 292.6775 1714.2857 293.1 3714.2857 297.1 2333.3333 303.1 1428.5714 312.8478 3761.9048 314.8 2904.7619 315.9 2238.0952 317.4 1476.1905 329.1 1428.5714 333.0 809.5238 336.4 809.5238 337.2 4761.9048 338.3 1428.5714 357.0 1428.5714 361.0 2857.1429 361.3 1428.5714 379.2 11476.0 379.4 5000.0 396.5 1428.5714 397.2135 194140.0 397.4899 244190.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014S PEPMASS=381.2646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)17-F2t-dihomo-IsoP (LMFA03110360) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/[C@@H]1[C@H](C/C=C\CCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=ZCTAOAWRUXSOQF-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014S SCANS=1096 58.5 1388.8889 58.8 1111.1111 59.2 2222.2222 111.2 1111.1111 119.0 2222.2222 119.2 2500.0 134.5 1111.1111 136.6 6944.4444 140.7 10833.0 140.9 3333.3333 152.65 1111.1111 163.5 5277.7778 167.3 2222.2222 179.0 3333.3333 179.2 2222.2222 180.8 1388.8889 185.0 3333.3333 185.2 3333.3333 188.8 4166.6667 191.0 1388.8889 192.7 4166.6667 193.0 5000.0 195.2 6666.6667 198.4 4444.4444 198.9333 3333.3333 200.8 11667.0 201.4 3888.8889 201.8 1111.1111 206.6 4444.4444 206.9 2222.2222 208.9 6666.6667 211.1 6666.6667 212.7 1388.8889 214.5 3333.3333 215.1 3055.5556 216.7 28056.0 217.4 7500.0 217.9 1944.4444 218.5625 1388.8889 218.9 5555.5556 219.2 13611.0 219.475 3333.3333 220.9375 9166.6667 221.3 3888.8889 222.9 3888.8889 225.3 5277.7778 229.2 2222.2222 230.8 1388.8889 231.1 2222.2222 231.45 2500.0 233.3 3611.1111 234.8 4166.6667 235.2 2222.2222 236.6 5000.0 237.1335 87500.0 238.7813 3611.1111 239.1 2500.0 245.1734 125560.0 247.2 2222.2222 247.5 2222.2222 254.8909 6944.4444 256.8 6944.4444 257.3694 12500.0 258.1 2222.2222 260.7 2777.7778 261.3 2222.2222 263.1391 171110.0 264.9 3333.3333 268.9 1111.1111 272.9187 5833.3333 273.2 2222.2222 274.9235 21111.0 275.3 5555.5556 275.5 4444.4444 276.5 2222.2222 277.0 1666.6667 277.3 3333.3333 277.92 2222.2222 279.1 1388.8889 280.5 3611.1111 281.025 22222.0 281.2 7222.2222 281.5188 3611.1111 282.8 5555.5556 283.2222 31389.0 289.2 5833.3333 289.5 2222.2222 291.2449 81111.0 293.0 2500.0 294.4 3333.3333 296.78 2500.0 297.1 2500.0 298.5 3333.3333 298.8 2777.7778 299.2 6944.4444 299.6 3333.3333 300.95 32222.0 301.3139 53889.0 303.2 1388.8889 307.0 3333.3333 309.1 21389.0 316.8 6111.1111 317.3 21667.0 319.2412 372780.0 320.9 5555.5556 321.0714 2777.7778 327.2064 203330.0 337.2051 671940.0 340.9 6666.6667 344.7 14722.0 345.2161 97778.0 363.1789 94444.0 381.2303 433890.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014T PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17,18-DiHETE (LMFA03060078) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=XYDVGNAQQFWZEF-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014T SCANS=1097 58.9 1500.0 59.2 4500.0 86.7 5500.0 87.0 7000.0 89.2 1000.0 102.9 1000.0 109.2 1000.0 112.7 1500.0 117.1 1500.0 130.7 1500.0 141.2 2500.0 143.9 1500.0 148.7 1000.0 154.8 1000.0 155.2 1000.0 157.1 14500.0 158.8 1500.0 159.1 2000.0 161.1 1500.0 162.9 1500.0 167.3 1000.0 170.7 2500.0 171.1 4500.0 176.9 17500.0 178.6 1500.0 180.9 1000.0 183.0 1000.0 184.9 1000.0 186.9 1500.0 187.1 3500.0 189.0 1500.0 190.7 1500.0 191.2 2500.0 192.3 2500.0 192.6 5000.0 192.8 9000.0 193.2 7500.0 195.1 1500.0 198.4 1000.0 198.7 3000.0 201.0 7000.0 203.0 8000.0 204.8 3000.0 206.7 1000.0 207.0 2000.0 208.8 2000.0 210.8 1500.0 211.2 1500.0 211.4 1000.0 212.9 2000.0 215.0 3000.0 215.2 5500.0 216.9 5500.0 217.4 1000.0 218.8 1500.0 221.0 1500.0 229.1 2500.0 230.5 2000.0 231.1 4000.0 231.4 2500.0 232.2 2000.0 232.8 2000.0 233.1 2000.0 234.6 1500.0 235.2 1000.0 236.7 2000.0 240.8 1500.0 242.9 1000.0 244.6 3500.0 245.0 2000.0 245.2 4000.0 247.1 69000.0 248.8 1500.0 249.2 5000.0 250.8 3500.0 252.9 9500.0 253.2 5500.0 253.4 4500.0 255.0 8000.0 255.3 5500.0 258.9 6000.0 261.1 1000.0 263.1 1000.0 264.9 1500.0 267.1 5000.0 269.2 1500.0 269.4 2000.0 271.0 3000.0 273.0 3500.0 274.8 10000.0 275.4 3000.0 275.6 1500.0 276.0 3500.0 276.3 4500.0 277.0 7000.0 290.8 2500.0 291.1 3500.0 292.9 2000.0 295.0 12000.0 298.8 6500.0 299.3 8000.0 299.7 1500.0 302.7 1000.0 306.9 1500.0 307.1 1000.0 307.8 1000.0 315.0 8000.0 317.1 13000.0 332.8 2500.0 335.1 47000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014U PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-17-HDoHE (LMFA04000032) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ INCHIAUX=SWTYBBUBEPPYCX-VIIQGJSXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014U SCANS=1098 58.6 897.1292 58.8 1351.6746 59.2 1052.6316 67.2 1052.6316 69.1 1124.4019 81.2 2631.5789 82.6 1052.6316 83.0 1578.9474 91.2 1578.9474 92.6 1052.6316 93.1 2631.5789 93.3 2631.5789 94.7 2631.5789 95.1 669.8565 95.4 2105.2632 97.2 3157.8947 100.2 526.3158 100.7 526.3158 106.5 1578.9474 106.8 1877.9904 107.0 4210.5263 107.3 1578.9474 109.1 2105.2632 109.4 1578.9474 110.6 2930.622 111.1 3684.2105 112.7 2619.6172 113.0 1196.1722 114.9 1052.6316 116.6 1638.756 117.1 1495.2153 118.9 2930.622 119.3 2105.2632 121.4 5789.4737 123.2 2631.5789 132.8 4736.8421 133.1 6913.8756 133.8 1578.9474 134.7 4210.5263 135.2 4210.5263 136.8 2631.5789 137.0 4210.5263 137.4 1052.6316 142.9 2177.0335 143.1 598.0861 145.3 598.0861 146.9 9772.7273 146.9 9772.7273 147.1 10598.0 147.4 5035.8852 148.8 3157.8947 149.2 2105.2632 150.9 1052.6316 151.3 825.3589 156.5 1578.9474 159.4 825.3589 161.2 1650.7177 162.6 1351.6746 162.9 825.3589 163.2 3157.8947 164.9 526.3158 165.2 1052.6316 166.8 669.8565 167.0 2631.5789 167.2 3157.8947 172.7 3157.8947 173.4 9473.6842 174.7 1351.6746 175.1 2930.622 175.4 2105.2632 177.1 1351.6746 178.3 1351.6746 179.1 2165.0718 180.9 526.3158 181.2 2404.3062 184.8 1351.6746 185.0 1650.7177 185.3 1877.9904 186.7 1052.6316 187.0 2177.0335 188.8 7212.9187 193.0 1650.7177 193.4 1052.6316 195.6 1052.6316 199.3 526.3158 201.1 50598.0 203.3 2177.0335 205.1 1124.4019 205.3 3229.6651 206.6 1351.6746 207.0 1196.1722 212.7 1650.7177 214.6 1877.9904 215.2 2105.2632 216.9 1794.2584 217.9 526.3158 218.9 2320.5742 221.1 1877.9904 221.1 1877.9904 222.9 526.3158 226.7 7368.4211 227.2 10526.0 228.9 9246.4115 229.4 10000.0 230.4 526.3158 231.0 2703.3493 232.7 598.0861 235.0 598.0861 238.9 1351.6746 239.5 1052.6316 240.2 1052.6316 243.1 1722.488 243.3 2404.3062 245.0 38493.0 247.2 7368.4211 252.8 2177.0335 253.4 1877.9904 255.0 3373.2057 255.2 3002.3923 256.4 1578.9474 257.0 1351.6746 258.5 1052.6316 258.9 669.8565 259.3 1578.9474 261.4 2248.8038 262.7 2476.0766 263.1 3074.1627 265.3 2105.2632 265.6 1578.9474 273.1 8193.7799 274.2 10526.0 274.6 2404.3062 275.0 2177.0335 276.6 897.1292 277.8 526.3158 281.3 34211.0 282.9 3193.7799 284.9 1052.6316 294.8 1650.7177 299.0 6531.1005 299.4 7667.4641 301.0 1877.9904 301.5 1052.6316 307.8 1052.6316 315.1 1877.9904 322.4 1196.1722 324.9 6985.6459 325.1 9090.9091 325.4 10000.0 343.0 7763.1579 343.2 9210.5263 343.5 6973.6842 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014V PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-HETE (LMFA03060091) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCC(O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=OPPIPPRXLIDJKN-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014V SCANS=1099 59.0 6666.6667 71.2 3939.3939 85.3 3333.3333 140.9 10909.0 148.9 10303.0 154.8 3636.3636 161.0 5757.5758 175.3 5454.5455 176.8 9090.9091 190.8 3333.3333 193.1 6666.6667 194.9 3030.303 195.2 3333.3333 203.3 79697.0 205.0 3333.3333 214.9 4848.4848 216.7 2727.2727 217.2 3333.3333 220.9 5151.5152 223.1 2727.2727 229.2 5151.5152 231.0 3333.3333 233.1 6666.6667 234.8 4242.4242 237.1 25152.0 238.7 3030.303 239.1 3030.303 245.3 3636.3636 247.2 254850.0 251.0 2727.2727 255.1 5454.5455 257.2 40606.0 258.9 5757.5758 270.8 4242.4242 271.2 2727.2727 273.5 3333.3333 275.3 11212.0 279.0 10909.0 282.9 5151.5152 283.4 3939.3939 299.2 11818.0 301.2 146060.0 316.9 3030.303 319.2 173030.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014W PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17-oxo-DPA (LMFA04000109) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+ INCHIAUX=PWVSFTLICCBISU-UCMLWGQMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014W SCANS=1100 110.8 5000.0 111.1 6666.6667 137.1 1666.6667 137.3 2500.0 149.0 2500.0 152.9 1666.6667 163.3 1666.6667 165.2 2500.0 175.2 3333.3333 177.0 1666.6667 178.5 1231.8841 178.9156 8442.029 180.9 2934.7826 184.95 2500.0 186.8 2065.2174 191.1 2500.0 192.9 1666.6667 193.2 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-hydroxy-18-oxo-dinorleukotriene B4 (LMFA01170145) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C18H26O6/c19-15(11-6-3-7-13-17(21)22)9-4-1-2-5-10-16(20)12-8-14-18(23)24/h1-6,9-10,15-16,19-20H,7-8,11-14H2,(H,21,22)(H,23,24)/b2-1+,6-3-,9-4+,10-5-/t15-,16+/m0/s1 INCHIAUX=XWRIIHRGMKHPHN-USRRKILKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014X SCANS=1101 59.1 2941.1765 107.2 2352.9412 108.2 4705.8824 110.9 2352.9412 111.2 1764.7059 112.6 5882.3529 113.2 3529.4118 115.0 6470.5882 121.3 1764.7059 122.9 1764.7059 128.8 5882.3529 129.2 5882.3529 133.3 2352.9412 135.1 2352.9412 136.9 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2352.9412 255.0 13529.0 256.9 7647.0588 257.1 9411.7647 257.4 11176.0 259.0 4117.6471 259.4 3529.4118 260.5 3529.4118 260.9 2352.9412 263.1 2352.9412 265.2 2352.9412 269.1 1764.7059 272.9 2352.9412 273.1 2352.9412 274.4 1764.7059 275.2 34706.0 276.9 15294.0 277.4 4705.8824 277.7 2941.1765 282.6 4117.6471 283.0 2352.9412 292.3 1764.7059 293.1 14118.0 294.3 2941.1765 294.7 8235.2941 301.4 7058.8235 304.8 4705.8824 317.1 1764.7059 319.3 37647.0 322.6 2352.9412 336.3 3529.4118 337.2 149410.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014Y PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-18-HEPE (LMFA03070033) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+ INCHIAUX=LRWYBGFSVUBWMO-UXNZXXPISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014Y SCANS=1103 56.7 1111.1111 57.1 1666.6667 57.3 2222.2222 58.9 9444.4444 66.8 1388.8889 67.0 1944.4444 67.3 3055.5556 69.2 1111.1111 70.7 4444.4444 71.1 5277.7778 80.8 2500.0 81.2 3055.5556 83.1 1388.8889 91.1 1111.1111 92.7 4166.6667 93.1 4444.4444 94.7 3333.3333 95.1 3055.5556 96.7 1111.1111 97.2 2777.7778 104.7 1388.8889 105.0 1388.8889 107.2 6666.6667 108.9 4722.2222 111.2 1111.1111 111.4 1111.1111 112.8 1944.4444 113.0 1388.8889 113.3 1388.8889 116.8 1666.6667 117.0 3055.5556 117.2 1111.1111 118.9 3055.5556 120.9 6388.8889 122.7 1666.6667 123.0 3888.8889 129.2 1111.1111 130.9 3611.1111 132.8 6666.6667 135.1 5277.7778 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2777.7778 212.6 2222.2222 212.9 5555.5556 213.3 3333.3333 214.0 1111.1111 215.1 96111.0 217.0 3611.1111 218.7 3055.5556 219.1 5277.7778 221.1 5277.7778 223.2 1111.1111 223.4 1111.1111 226.9 1388.8889 227.1 3888.8889 229.1 3333.3333 230.9 1666.6667 231.3 1111.1111 233.2 8611.1111 234.9 48333.0 236.8 1111.1111 237.2 2222.2222 239.1 2777.7778 241.3 3333.3333 243.3 1666.6667 245.4 5277.7778 248.7 1944.4444 249.1 2222.2222 253.2 1666.6667 255.2 74167.0 256.8 8333.3333 259.2 70000.0 260.6 1111.1111 261.1 5833.3333 266.6 1666.6667 268.9 1944.4444 271.1 1944.4444 271.5 1666.6667 273.1 29444.0 277.2 6111.1111 281.2 1388.8889 281.4 2222.2222 282.3 1111.1111 289.0 1111.1111 297.0 8055.5556 299.1 43333.0 317.1 57500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000014Z PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=18-HETE (LMFA03060092) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11- INCHIAUX=PPCHNRUZQWLEMF-XBOCNYGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000014Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000014Z SCANS=1104 58.8377 32941.0 134.9773 15882.0 140.9168 57059.0 161.04 75588.0 163.0695 83235.0 176.9539 79412.0 189.1545 34412.0 191.0656 36765.0 192.8944 29118.0 203.0882 50000.0 205.0048 21176.0 214.6409 51765.0 215.0042 31765.0 217.1314 656180.0 222.969 32059.0 232.9407 27353.0 235.0488 50882.0 236.8777 228530.0 243.1508 29706.0 245.0785 42941.0 246.9762 23529.0 255.0351 31471.0 257.2339 280000.0 258.9284 62059.0 261.1421 2575900.0 273.315 68824.0 275.1573 217350.0 278.9305 87353.0 283.2094 46765.0 298.9584 106470.0 301.2167 1467400.0 317.3 32059.0 319.2101 3046800.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000150 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19(20)-EpDPE (LMFA04000038) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=OSXOPUBJJDUAOJ-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000150 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000150 SCANS=1105 56.8 5000.0 57.2 3500.0 59.0 5500.0 64.9 1000.0 67.0 6000.0 68.8 2000.0 69.0 3000.0 69.3 1000.0 71.2 25500.0 80.6 1500.0 81.0 9000.0 83.0 2500.0 83.3 1500.0 84.7 2500.0 85.1 2500.0 85.3 3000.0 86.9 3500.0 87.3 3000.0 90.8 3000.0 92.6 5500.0 93.1 9000.0 95.1 8000.0 96.8 8000.0 97.0 8500.0 98.8 1000.0 100.7 1500.0 101.1 1500.0 104.7 6500.0 105.2 3500.0 106.9 23500.0 109.2 10000.0 110.9 3500.0 112.6 1500.0 112.8 1500.0 113.2 4000.0 114.8 1500.0 115.1 1000.0 116.6 6500.0 117.1 5500.0 118.5 2000.0 119.1 7000.0 121.1 20000.0 122.8 10000.0 123.1 10000.0 124.7 2500.0 125.0 3000.0 125.2 2000.0 126.7 1000.0 127.3 2000.0 128.9 1500.0 129.2 1000.0 129.9 1500.0 130.7 4000.0 133.2 18000.0 135.0 23000.0 137.0 2000.0 138.8 2500.0 139.1 4000.0 139.3 2500.0 140.6 2000.0 141.0 2000.0 143.0 6000.0 143.3 2500.0 144.7 2500.0 145.1 4500.0 146.9 14000.0 149.3 14000.0 150.6 2500.0 151.2 3000.0 151.8 1000.0 152.2 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225.3 2000.0 227.1 21500.0 229.2 3000.0 230.5 3500.0 231.0 4000.0 231.3 4500.0 232.7 1500.0 232.9 4500.0 233.4 3000.0 234.5 1500.0 234.9 1500.0 235.2 4000.0 236.9 1500.0 237.1 2000.0 238.7 3500.0 239.1 4000.0 241.2 81500.0 242.5 2500.0 243.0 5000.0 244.5 2000.0 244.9 14500.0 246.7 5500.0 247.1 3000.0 247.4 4500.0 249.1 1500.0 252.7 3000.0 253.0 2500.0 253.3 4000.0 255.1 5000.0 256.8 4000.0 259.0 6500.0 259.3 5500.0 260.8 7500.0 261.2 5000.0 263.0 5000.0 264.7 2000.0 265.0 3000.0 265.3 3000.0 266.9 3000.0 267.3 2000.0 268.8 2500.0 269.0 1500.0 269.2 2500.0 269.4 2000.0 270.3 1000.0 271.3 10500.0 272.8 3500.0 273.3 2500.0 274.7 1500.0 275.0 2500.0 276.8 1000.0 277.2 2000.0 278.9 2000.0 279.1 1500.0 281.2 67000.0 282.9 11500.0 285.3 36500.0 286.8 5000.0 287.0 11000.0 289.2 1500.0 294.5 2500.0 294.9 3500.0 295.2 1500.0 297.0 1500.0 297.2 1500.0 297.4 1500.0 299.4 55500.0 302.7 11000.0 303.2 9000.0 307.1 2000.0 310.8 1000.0 314.1 1500.0 314.5 3000.0 314.9 1500.0 315.3 1500.0 315.5 1500.0 322.9 15500.0 325.3 22000.0 328.1 1500.0 343.2 54000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000151 PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19,20-DiHDPE (LMFA04000043) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=FFXKPSNQCPNORO-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000151 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000151 SCANS=1106 85.2 1851.8519 87.0 20370.0 96.7 1851.8519 101.1 2962.963 106.9 2222.2222 113.0 2962.963 120.9 1851.8519 134.9 1851.8519 146.9 1851.8519 149.1 4074.0741 152.9 1851.8519 159.0 2222.2222 160.9 1851.8519 162.5 2222.2222 162.8 4074.0741 163.1 4444.4444 167.0 1851.8519 173.1 1851.8519 174.9 5555.5556 175.2 7037.037 180.9 1851.8519 186.7 2222.2222 187.3 2222.2222 189.0 3333.3333 189.2 4074.0741 193.0 1851.8519 195.2 2962.963 196.4 2222.2222 197.0 3333.3333 197.0 3333.3333 197.2 3703.7037 200.8 2592.5926 203.0 12593.0 215.1 2592.5926 217.0 27037.0 217.9 2222.2222 218.1 2592.5926 218.5 4074.0741 218.8 7777.7778 219.0 6296.2963 227.0 2962.963 227.4 2222.2222 229.0 78148.0 231.0 1851.8519 232.7 1851.8519 237.2 3333.3333 241.3 12963.0 242.8 2222.2222 243.2 2222.2222 245.1 2962.963 247.2 2592.5926 254.9 4444.4444 257.2 5185.1852 258.8 5555.5556 259.4 5185.1852 259.4 5185.1852 267.1 2222.2222 271.0 2962.963 271.5 2962.963 273.2 180740.0 275.0 2962.963 277.0 1851.8519 278.2 2592.5926 278.8 8148.1481 281.3 23333.0 282.6 1851.8519 283.2 4814.8148 285.3 20000.0 287.4 3333.3333 289.2 1851.8519 293.2 1851.8519 299.4 14815.0 300.7 7777.7778 301.1 8518.5185 303.4 17778.0 315.3 1851.8519 317.3 4444.4444 321.2 7407.4074 325.4 17778.0 340.9 8888.8889 343.3 35185.0 359.1 3703.7037 361.4 181480.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000152 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19-HETE (LMFA03060106) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10- INCHIAUX=XFUXZHQUWPFWPR-TWVHMNNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000152 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000152 SCANS=1107 58.9696 30000.0 121.1857 8148.1481 135.1 13333.0 135.3 4814.8148 140.7939 53704.0 149.2741 15185.0 160.8867 72222.0 162.9842 25556.0 176.9943 110370.0 192.9545 27407.0 203.1018 47407.0 204.8903 27037.0 214.8578 35556.0 217.1 8148.1481 231.1087 397410.0 233.0118 19630.0 235.0 21852.0 236.9514 223330.0 238.9778 17778.0 255.0 13333.0 257.1954 124440.0 259.0735 139260.0 273.2218 58519.0 275.1819 1658100.0 279.0234 86296.0 283.083 38889.0 298.9802 104440.0 301.2257 842590.0 317.2412 36296.0 319.199 3185200.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000153 PEPMASS=379.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=1a,1b-dihomo-PGE2 (LMFA03010155) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCCC(=O)O INCHI=InChI=1S/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-19,21,23,25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1 INCHIAUX=PNKJEXAWAIJTRO-QKIVIXBWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000153 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000153 SCANS=1108 200.919 93182.0 217.038 488640.0 220.9242 272730.0 235.1225 148640.0 245.0629 143640.0 247.0746 151820.0 261.1088 3711800.0 296.9257 149550.0 299.2198 1310000.0 318.9622 124550.0 343.2057 10143000.0 361.2217 1723200.0 379.0599 216360.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000154 PEPMASS=325.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-dinor-15-epi-15-F2t-IsoP (LMFA03010253) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](C/C=C\CC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=IDKLJIUIJUVJNR-WHLNSVFBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000154 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000154 SCANS=1112 99.0278 60732.0 111.0857 11220.0 112.8471 14878.0 113.4 1951.2195 119.0148 16829.0 137.0123 185610.0 138.9333 5853.6585 140.6933 5121.9512 145.032 66585.0 160.7308 16098.0 161.3 2195.122 163.0484 69512.0 164.88 9024.3902 166.9231 11951.0 180.8571 7804.878 183.0623 122680.0 191.0455 7073.1707 193.0154 4634.1463 194.5 1951.2195 194.7833 3170.7317 195.1687 3902.439 199.0 5853.6585 200.9 6341.4634 201.1333 3414.6341 209.1257 60244.0 219.1455 108780.0 230.9075 57561.0 237.1201 1222700.0 242.9555 104390.0 244.8538 11951.0 245.24 11707.0 247.0 1707.3171 263.2143 36829.0 264.9237 32683.0 281.0143 17317.0 304.8778 5853.6585 306.6 9512.1951 307.0 3170.7317 324.5 7073.1707 325.16 145120.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000155 PEPMASS=341.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=2,3-Dinor-TXB2 (LMFA03030003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CC(=O)O INCHI=InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1 INCHIAUX=RJHNVFKNIJQTQF-LMIBIYGPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000155 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000155 SCANS=1113 58.9 1212.1212 68.9688 20303.0 70.9675 267880.0 84.7 606.0606 85.2 1515.1515 87.0 606.0606 95.2 1212.1212 96.9821 123640.0 108.9 606.0606 112.9563 16667.0 116.8778 14242.0 118.0 909.0909 118.5 909.0909 118.9 1818.1818 119.2 1818.1818 122.9763 279090.0 125.0 1818.1818 126.9667 3939.3939 127.3 606.0606 129.2 606.0606 134.7625 2424.2424 135.16 3636.3636 136.9705 27576.0 138.7 7272.7273 139.1 3030.303 140.9046 253940.0 143.2 909.0909 144.8 909.0909 145.1 606.0606 146.7 1212.1212 149.3 909.0909 152.9625 3030.303 153.2 1515.1515 155.0496 326360.0 156.6 606.0606 156.975 1212.1212 157.2 909.0909 158.5 606.0606 158.9333 4545.4545 159.6 909.0909 160.9889 6969.697 166.0 606.0606 166.9766 243330.0 168.9 606.0606 171.096 20909.0 173.0167 1515.1515 174.65 4242.4242 175.2 606.0606 176.9056 65455.0 179.0 6060.6061 179.25 1212.1212 179.8 909.0909 180.1 1818.1818 180.4 606.0606 180.9 10303.0 181.9 606.0606 182.9436 78788.0 183.9857 6969.697 185.1 909.0909 186.8286 1212.1212 188.8 909.0909 190.8375 2424.2424 192.5 606.0606 192.7 606.0606 192.9167 1515.1515 193.1833 4545.4545 194.7167 2121.2121 195.175 3030.303 196.1 606.0606 196.72 4545.4545 197.1 1212.1212 197.45 1818.1818 198.8722 26061.0 199.1 3333.3333 201.08 40000.0 201.3 4848.4848 201.7 2424.2424 202.05 6363.6364 202.9 909.0909 203.175 909.0909 204.8 1818.1818 204.975 909.0909 205.2 909.0909 205.45 909.0909 207.1523 37879.0 208.5 909.0909 208.8 6060.6061 209.0 2424.2424 211.2 909.0909 212.5 606.0606 213.08 5151.5152 214.8 3939.3939 215.1 1515.1515 215.3 1818.1818 216.8 13636.0 217.15 10000.0 218.6 1515.1515 219.1 1818.1818 219.325 909.0909 220.975 909.0909 222.3 606.0606 222.65 1212.1212 223.1 4848.4848 225.0732 257880.0 226.5 909.0909 226.9 606.0606 229.2 606.0606 232.6 909.0909 233.0 2121.2121 235.1118 51515.0 237.0833 20909.0 237.5 606.0606 238.54 3939.3939 239.0286 11212.0 239.6 606.0606 240.7 4242.4242 241.0167 4242.4242 243.2182 8484.8485 243.6 909.0909 244.7 1212.1212 245.6 909.0909 246.6833 1515.1515 246.9 1515.1515 247.1364 3030.303 251.1 909.0909 253.141 80303.0 255.3 909.0909 256.9 12121.0 257.3 1212.1212 258.9483 90000.0 260.0778 1515.1515 260.6 2121.2121 260.9069 13030.0 261.5 1212.1212 262.9333 1212.1212 264.8 909.0909 265.125 1818.1818 267.0 3939.3939 267.9 1212.1212 268.8 909.0909 269.2 1212.1212 272.5625 2727.2727 273.2 1212.1212 276.9 6666.6667 277.2417 2121.2121 278.1 606.0606 279.1615 10909.0 280.0 606.0606 280.8771 101210.0 281.85 11212.0 282.8056 20303.0 296.3 909.0909 296.8 6363.6364 297.0913 6666.6667 297.4 2727.2727 297.8667 3636.3636 298.32 2424.2424 298.8 4242.4242 299.2 1212.1212 299.9375 8484.8485 300.8 5757.5758 300.9545 5757.5758 301.4 909.0909 303.2 1212.1212 304.8 1212.1212 305.9 909.0909 320.9625 8787.8788 322.4 2424.2424 322.8 2121.2121 323.0 8181.8182 324.0625 3333.3333 341.0917 108180.0 341.7 3030.303 END IONS BEGIN IONS TITLE=GNPS2LIB00000000156 PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-carboxy Arachidonic Acid (LMFA01170034) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O INCHI=InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/b3-1-,6-4-,9-7-,12-10- INCHIAUX=BGOJKUCHTMYINI-DTLRTWKJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000156 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000156 SCANS=1114 97.2 2058.8235 117.0 2058.8235 141.0 1764.7059 155.3 1764.7059 156.9 2352.9412 158.8 4705.8824 169.0 3235.2941 174.7 2352.9412 175.2 1764.7059 176.8 2647.0588 179.1 1764.7059 188.9 2058.8235 190.9 3529.4118 193.2 1764.7059 196.9 1764.7059 201.2 2941.1765 203.2 1764.7059 208.6 1764.7059 209.0 1764.7059 209.3 2647.0588 215.3 1764.7059 216.9 4117.6471 217.2 5294.1176 217.4 2647.0588 229.0 5000.0 230.8 1764.7059 231.0 2941.1765 234.8 4117.6471 242.8 1764.7059 243.1 2058.8235 243.4 2058.8235 244.9 7352.9412 248.9 3823.5294 250.9 2647.0588 253.0 3235.2941 255.3 2058.8235 258.7 1764.7059 260.9 2058.8235 261.4 3235.2941 265.0 2647.0588 267.1 2352.9412 269.2 3529.4118 271.1 67941.0 273.0 12059.0 279.3 1764.7059 289.4 116180.0 292.8 7058.8235 297.3 25000.0 305.1 1764.7059 313.0 10882.0 315.2 87353.0 333.1 168240.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000157 PEPMASS=365.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-carboxy-LTB4 (LMFA03020016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 INCHIAUX=SXWGPVJGNOLNHT-VFLUTPEKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000157 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000157 SCANS=1115 140.79 7777.7778 141.0 3888.8889 169.2438 29444.0 195.0625 64444.0 200.986 363330.0 206.0 31111.0 215.2 3888.8889 216.7778 15556.0 217.2 7777.7778 240.8 5555.5556 248.9562 10556.0 274.8333 7222.2222 275.1 8333.3333 275.4 5555.5556 282.9773 111670.0 284.8 5000.0 285.2032 29444.0 287.1905 19444.0 293.16 11667.0 303.1398 88333.0 304.9947 42778.0 311.1333 5000.0 321.15 17222.0 329.1514 105000.0 347.1422 562220.0 365.1696 2344400.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000158 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-20-HDoHE (LMFA04000033) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ INCHIAUX=YUZXOJOCNGKDNI-LFVREGEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000158 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000158 SCANS=1116 56.9 3333.3333 59.1 1851.8519 66.9 2962.963 67.2 1481.4815 69.1 1481.4815 71.3 7037.037 81.1 3703.7037 90.9 2962.963 91.3 1111.1111 93.0 4074.0741 93.2 5185.1852 94.6 1111.1111 95.0 3333.3333 95.3 4074.0741 97.3 2592.5926 99.0 1481.4815 105.2 2962.963 107.0 11481.0 108.8 5185.1852 109.3 4444.4444 111.1 1111.1111 112.7 1111.1111 113.1 2962.963 116.9 3333.3333 119.2 5555.5556 121.2 8888.8889 122.7 1851.8519 123.1 1851.8519 123.4 2222.2222 127.1 1481.4815 129.3 1851.8519 131.1 3333.3333 133.2 10370.0 135.1 8888.8889 136.7 1111.1111 137.2 1111.1111 140.7 1111.1111 142.7 2962.963 143.0 2962.963 143.2 2962.963 144.7 4074.0741 145.0 3333.3333 145.3 2592.5926 147.1 6666.6667 148.5 1851.8519 149.2 9259.2593 152.0 1481.4815 152.6 1111.1111 153.0 1481.4815 154.7 1111.1111 156.8 2592.5926 157.2 1851.8519 158.1 1481.4815 158.9 7407.4074 160.5 2222.2222 161.2 8518.5185 163.3 5185.1852 165.0 1111.1111 166.6 1481.4815 166.9 1481.4815 167.7 1111.1111 168.8 1111.1111 170.8 1481.4815 171.4 2592.5926 172.5 1481.4815 173.3 8888.8889 175.1 5185.1852 176.8 1111.1111 177.0 2592.5926 178.6 4444.4444 179.2 3703.7037 181.1 1851.8519 185.0 4444.4444 185.2 1851.8519 186.1 1111.1111 187.2 20741.0 188.9 14815.0 189.4 11852.0 191.1 1111.1111 193.0 1851.8519 193.4 1851.8519 195.0 1111.1111 195.2 1481.4815 197.1 1111.1111 197.9 1111.1111 199.1 2962.963 199.4 3333.3333 200.1 1111.1111 201.1 16667.0 202.0 1111.1111 202.8 2222.2222 203.2 1481.4815 204.8 1481.4815 205.0 1481.4815 207.3 4814.8148 209.1 1851.8519 211.9 1111.1111 212.5 1111.1111 213.0 2592.5926 214.6 1111.1111 214.9 3333.3333 217.0 2592.5926 217.3 2962.963 218.6 2222.2222 218.9 4444.4444 219.2 5185.1852 220.6 1481.4815 221.2 1851.8519 224.7 1481.4815 225.2 1481.4815 225.4 1481.4815 227.3 16667.0 228.8 2222.2222 229.2 1481.4815 230.8 1851.8519 233.0 2962.963 233.3 2592.5926 234.8 1481.4815 236.8 1111.1111 238.5 1481.4815 238.7 1481.4815 239.0 4444.4444 239.3 2592.5926 239.6 1481.4815 241.3 95185.0 243.2 2962.963 245.1 6666.6667 246.9 4074.0741 247.4 2962.963 248.9 2592.5926 249.3 1111.1111 253.0 2592.5926 253.3 2222.2222 254.5 1481.4815 255.1 2592.5926 256.7 1111.1111 256.9 2222.2222 257.3 2222.2222 258.6 2962.963 259.4 3703.7037 260.4 2222.2222 260.8 4444.4444 261.2 5925.9259 263.0 2962.963 263.2 1481.4815 264.9 2222.2222 265.3 1851.8519 266.9 1111.1111 267.1 2592.5926 269.4 1111.1111 270.9 4814.8148 274.7 1111.1111 274.9 1851.8519 275.2 1111.1111 279.1 1481.4815 279.4 1111.1111 281.4 77407.0 282.4 1481.4815 283.0 8888.8889 285.1 40741.0 287.3 5555.5556 295.0 1111.1111 295.2 1481.4815 297.1 2592.5926 297.4 1851.8519 299.2 42222.0 303.1 7407.4074 308.3 1111.1111 311.6 1111.1111 315.2 1851.8519 322.3 1481.4815 323.1 12222.0 325.3 26296.0 329.6 1111.1111 343.1 42593.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000159 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6R-DiHETE (LMFA03060017) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 INCHIAUX=UVZBUUTTYHTDRR-NSEFZGNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000159 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000159 SCANS=1117 59.0 10667.0 69.1 7666.6667 70.9 5000.0 71.1 4000.0 73.1 2000.0 82.7 2000.0 83.2 2000.0 95.1 2000.0 96.9 2666.6667 98.7 3000.0 99.2 3333.3333 108.8 3333.3333 109.2 2666.6667 111.2 2000.0 113.2 2666.6667 114.9 160000.0 123.1 1666.6667 126.9 2000.0 129.2 9000.0 135.0 2000.0 137.2 7333.3333 141.0 2333.3333 142.8 2000.0 143.1 1666.6667 143.7 3333.3333 144.3 5000.0 144.8 64000.0 149.3 2000.0 153.1 7000.0 154.9 2333.3333 155.4 1666.6667 156.9 1666.6667 158.6 2333.3333 158.9 5333.3333 159.4 1666.6667 163.2 19333.0 164.7 3333.3333 165.0 4000.0 166.9 3000.0 167.1 4666.6667 170.5 2333.3333 170.7 5666.6667 171.2 4666.6667 174.9 2333.3333 175.1 2333.3333 175.4 1666.6667 176.8 14333.0 178.9 3000.0 181.1 2333.3333 182.7 2000.0 187.0 1666.6667 189.2 26333.0 190.8 4000.0 192.8 6333.3333 201.2 11333.0 202.9 10000.0 204.9 1666.6667 205.2 1666.6667 206.9 1666.6667 207.3 1666.6667 209.1 3000.0 210.8 2666.6667 215.1 2333.3333 216.6 2333.3333 217.1 7333.3333 219.1 44667.0 226.9 1666.6667 227.1 1666.6667 228.7 2000.0 229.0 1666.6667 231.0 5333.3333 235.0 2000.0 235.3 2000.0 237.1 1666.6667 239.1 2666.6667 239.3 1666.6667 245.3 4333.3333 248.5 1666.6667 249.1 3666.6667 250.2 3000.0 251.3 2000.0 252.3 1666.6667 253.0 8333.3333 253.3 6666.6667 255.3 9666.6667 256.9 2000.0 257.3 1666.6667 263.3 3666.6667 264.7 1666.6667 264.9 1666.6667 267.0 3666.6667 271.1 3666.6667 273.0 36000.0 274.9 7666.6667 276.1 1666.6667 286.8 2666.6667 291.4 5000.0 295.1 8333.3333 299.0 5333.3333 299.4 4333.3333 305.0 1666.6667 315.0 6666.6667 317.3 51333.0 335.2 24333.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015A PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HEPE (LMFA01050603) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13- INCHIAUX=PPMOWWAALQWWLJ-NUKMUHRASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015A SCANS=1118 58.9385 77813.0 67.1 10938.0 68.76 2500.0 69.2 1562.5 71.225 3750.0 80.9143 15313.0 82.8222 2187.5 83.1 1562.5 91.1167 2500.0 92.6 7812.5 93.0692 15000.0 95.1613 18125.0 97.2 1562.5 104.7 2187.5 105.0286 8437.5 105.4 1875.0 107.0122 47188.0 108.9519 34375.0 113.1 2812.5 113.3 3750.0 114.9 2812.5 116.94 10000.0 117.3 1875.0 118.9923 12188.0 121.1304 47500.0 123.1 18438.0 130.6417 5000.0 131.0125 11875.0 132.64 5625.0 133.0458 35938.0 134.4 1562.5 135.0714 40938.0 137.0654 17500.0 138.8 5625.0 140.9654 116880.0 142.8235 5937.5 143.1875 10313.0 144.8 4687.5 145.0 8125.0 145.2 2812.5 146.9458 51875.0 149.0211 83125.0 151.0 4375.0 152.7 2812.5 153.2167 1875.0 153.4 1875.0 154.9571 5937.5 155.3 1562.5 158.9359 49688.0 160.9951 39063.0 161.3 5937.5 163.078 95313.0 165.14 3437.5 166.9273 5000.0 168.9667 15938.0 173.063 14375.0 175.0561 73750.0 175.9083 9062.5 176.19 2812.5 176.9667 47500.0 179.0833 3437.5 179.3 1562.5 179.4833 3125.0 180.6905 15313.0 181.1643 6250.0 183.0 2812.5 184.8167 2500.0 185.2692 4062.5 187.0286 15000.0 189.1106 100940.0 190.9946 84688.0 192.8562 12500.0 193.2 6562.5 194.8714 18750.0 199.2 2812.5 201.1338 154380.0 203.0091 20313.0 204.7 4062.5 205.0818 5937.5 205.3625 1562.5 206.9 5625.0 208.0 1562.5 208.6571 5000.0 209.161 17813.0 211.1 5625.0 212.8731 30000.0 214.9929 35000.0 217.0552 59063.0 218.6375 3125.0 218.9067 19688.0 219.3 15000.0 221.1111 71875.0 223.2 3437.5 226.9167 6875.0 227.1 6875.0 227.3125 11250.0 228.5538 5000.0 228.9 12188.0 229.2333 20313.0 230.8 10313.0 231.2778 6250.0 232.6409 8750.0 233.1231 19375.0 234.9481 371880.0 237.2222 3125.0 239.105 29688.0 241.1 1562.5 241.4 1875.0 243.1734 620310.0 244.925 8750.0 245.3 1875.0 247.1633 17188.0 248.7222 10625.0 249.1167 4375.0 250.7 2187.5 252.9 5937.5 253.16 14688.0 255.1951 850630.0 256.95 80313.0 261.1696 62813.0 263.4 2187.5 267.1118 14688.0 269.1233 36563.0 271.2352 43125.0 273.2079 380000.0 276.5 6250.0 276.9934 49688.0 280.5 1562.5 281.0226 23750.0 287.1525 552500.0 289.2624 90625.0 297.0443 79063.0 299.1685 694690.0 302.3 1875.0 315.2 3750.0 315.4 2187.5 317.1482 1095600.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015B PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE (LMFA03060009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10- INCHIAUX=NNDIXBJHNLFJJP-DTLRTWKJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015B SCANS=1119 59.0 5454.5455 135.1 6060.6061 141.1 10000.0 148.9 4545.4545 160.8 6363.6364 163.0 4242.4242 176.9 11515.0 189.0 5151.5152 191.3 7878.7879 192.8 4848.4848 195.1 4242.4242 203.0 5757.5758 214.9 6969.697 217.0 4242.4242 219.2 4848.4848 237.2 28788.0 245.4 34242.0 247.2 4242.4242 257.4 16061.0 258.8 4848.4848 259.3 6060.6061 271.0 5151.5152 273.2 23636.0 275.3 52727.0 279.2 10909.0 283.4 6969.697 289.2 41212.0 291.4 6060.6061 298.9 13939.0 301.3 106970.0 317.2 4545.4545 319.3 419090.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015C PEPMASS=369.2283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -55 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy-PGF2alpha (LMFA03010029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCCO)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=XQXUYZDBZCLAQO-UNKHNRNISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015C SCANS=1120 59.1 1638.8889 71.1 1666.6667 83.1442 3305.5556 84.9 1861.1111 92.7 1027.7778 96.9 1250.0 97.1 611.1111 104.8 611.1111 109.2 1250.0 110.7 9361.1111 111.2 4583.3333 112.5 2444.4444 112.8 1388.8889 114.6 1027.7778 115.0724 5805.5556 115.3 1250.0 118.8 611.1111 119.2 1888.8889 127.6 833.3333 128.8 8444.4444 129.2 1416.6667 129.5 1250.0 132.8 1444.4444 134.9 2916.6667 135.4 833.3333 137.4 611.1111 139.0608 1444.4444 142.9 611.1111 145.3 611.1111 146.7 3305.5556 148.2 833.3333 151.3 1222.2222 153.1 1861.1111 155.4 833.3333 157.3 1027.7778 158.7 1250.0 161.1 611.1111 162.9 1222.2222 163.2 2722.2222 164.7987 10722.0 165.2321 18444.0 171.0662 45778.0 172.9447 14167.0 173.4 2694.4444 177.4 1055.5556 178.4 1055.5556 179.0 1666.6667 181.1162 24639.0 182.6 2694.4444 182.9 1027.7778 183.2703 2083.3333 185.1 833.3333 188.0 1222.2222 190.9317 37028.0 191.9 833.3333 193.0884 83611.0 196.2 833.3333 197.0 1638.8889 197.3286 1250.0 200.8 805.5556 201.0 1250.0 201.3 833.3333 202.9 1027.7778 203.2 833.3333 203.4 1666.6667 204.5 611.1111 205.2 1250.0 205.9 611.1111 206.9 2916.6667 207.3 3888.8889 207.5 1444.4444 208.0 611.1111 209.0605 136250.0 211.4 1833.3333 214.9 833.3333 215.3 2083.3333 217.0622 38944.0 218.6 1027.7778 219.0928 6111.1111 219.3 6111.1111 220.9 9083.3333 221.2574 9000.0 224.4 833.3333 226.4 1000.0 226.9 4333.3333 227.2593 8194.4444 228.8 2916.6667 229.1 1444.4444 232.9 2277.7778 233.4 1666.6667 235.1449 76472.0 237.2 1222.2222 242.949 1444.4444 245.0669 17444.0 247.0 2694.4444 247.2 833.3333 249.0 833.3333 249.6 1250.0 252.6 1083.3333 253.0587 12889.0 258.6 833.3333 259.0833 2916.6667 261.2 7277.7778 263.1851 94028.0 266.8 527.7778 267.0 1694.4444 268.5 1861.1111 269.003 2111.1111 271.17 33222.0 277.1 1666.6667 277.3 1666.6667 279.134 34028.0 281.017 7055.5556 282.8 611.1111 285.0 1861.1111 287.2 1611.1111 287.6 1444.4444 289.1684 47944.0 290.6 3277.7778 297.2273 20222.0 297.5 2083.3333 303.2 833.3333 305.1818 6027.7778 307.2366 153420.0 308.3 611.1111 309.0 1444.4444 310.0 833.3333 314.8 4583.3333 315.28 16444.0 322.9 2500.0 325.1725 366810.0 326.5 1222.2222 333.2006 31417.0 348.9 833.3333 350.8 2083.3333 351.0208 14528.0 351.5 3750.0 369.1503 106530.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015D PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy LTB4 (LMFA03020018) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\CCCCCO INCHI=InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 INCHIAUX=PTJFJXLGRSTECQ-PSPARDEHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015D SCANS=1121 58.8211 18158.0 70.6 3421.0526 70.9 11579.0 71.1333 5526.3158 115.1286 10789.0 123.0128 13684.0 123.3 3421.0526 128.9636 40000.0 134.8462 10789.0 151.0949 30263.0 152.8 4473.6842 153.025 6578.9474 154.8 4736.8421 155.1071 11316.0 161.048 21842.0 166.9452 22368.0 176.972 53158.0 178.9952 24737.0 180.8721 18421.0 181.2 3684.2105 186.8735 20526.0 192.8858 162630.0 195.031 1059700.0 200.8 2631.5789 205.06 28947.0 206.0857 21842.0 208.8952 119210.0 216.9183 46579.0 219.15 31842.0 226.98 10789.0 246.963 20789.0 248.7 23421.0 261.1016 33947.0 267.0375 7894.7368 268.9816 54211.0 270.6 5000.0 271.1344 24737.0 273.1462 11053.0 288.6 5263.1579 289.1168 58684.0 290.9706 56316.0 307.1094 15263.0 315.1957 52632.0 333.1865 541840.0 351.1889 1741100.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015E PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -38 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-hydroxy-PGE2 (LMFA03010014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCCO INCHI=InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 INCHIAUX=AZIGEYVZEVXWAD-NZGURKHLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015E SCANS=1122 58.8833 1842.1053 96.9667 1315.7895 112.8 1052.6316 129.3 1052.6316 137.3 1315.7895 164.7 1578.9474 165.0 1052.6316 174.9673 24737.0 177.1 1842.1053 182.8 1315.7895 185.0 3947.3684 185.35 1052.6316 189.0522 204210.0 190.9733 24474.0 192.8566 100000.0 194.4 1315.7895 194.8444 9210.5263 198.84 3684.2105 199.075 5263.1579 201.0 1315.7895 201.2 1578.9474 202.4346 4736.8421 202.7639 26579.0 203.1758 46053.0 207.135 18421.0 208.8404 116320.0 210.0375 1842.1053 215.0 1315.7895 216.8345 28684.0 219.021 18684.0 220.6 2105.2632 221.4 1052.6316 222.2 1052.6316 222.5 1315.7895 222.9 2631.5789 223.2 1052.6316 224.5 1578.9474 224.9125 10789.0 226.6 1052.6316 230.9615 4473.6842 233.084 313950.0 235.2059 24737.0 238.98 3947.3684 243.0875 4736.8421 243.3 4736.8421 244.8833 1842.1053 246.5667 2894.7368 251.1 1052.6316 256.9 6578.9474 257.35 3157.8947 258.8 1052.6316 259.125 1842.1053 262.7833 9736.8421 263.3667 1052.6316 263.7 1315.7895 264.1 2368.4211 264.7739 8947.3684 266.6 2631.5789 266.8 8947.3684 267.1235 5263.1579 268.5 1842.1053 269.0976 45526.0 270.9333 2105.2632 271.4 1052.6316 273.0 1052.6316 274.9 1315.7895 282.9 4210.5263 283.1 1578.9474 284.9622 53158.0 285.9375 3947.3684 287.1727 586320.0 293.04 6052.6316 294.7 1578.9474 295.0 1578.9474 295.3875 4210.5263 301.1885 28684.0 303.1625 2105.2632 304.6 1578.9474 305.1182 14474.0 306.9144 109470.0 307.81 17105.0 308.1 5789.4737 308.7 2631.5789 309.0 2631.5789 313.1653 50789.0 322.5167 1842.1053 322.8 3421.0526 323.1286 5000.0 323.7 1052.6316 324.972 18684.0 325.4 1052.6316 325.7375 10000.0 326.3 1578.9474 331.1601 745000.0 347.0 1052.6316 349.1555 517890.0 367.1882 87895.0 367.8667 2368.4211 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015F PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=22-HDHA (LMFA01050604) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=O=C(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO INCHI=InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- INCHIAUX=DTRUULZFBQUZPD-OAKYPOHLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015F SCANS=1125 57.3 1470.5882 58.98 8235.2941 66.6333 1470.5882 67.0077 9411.7647 67.3 1176.4706 68.6625 2058.8235 68.95 1470.5882 71.025 4705.8824 80.7688 7941.1765 81.22 5882.3529 93.0175 19118.0 94.995 14706.0 105.0333 11471.0 106.8 20294.0 107.1071 45882.0 108.9567 15294.0 112.725 7941.1765 113.2 2941.1765 116.9071 19412.0 118.8125 13529.0 119.3 2352.9412 121.0547 43235.0 122.9 4411.7647 123.075 7058.8235 123.36 1764.7059 126.7 1764.7059 131.03 9705.8824 133.0725 49706.0 135.0558 39118.0 136.8 2352.9412 137.2 2647.0588 140.7125 4705.8824 142.7333 1764.7059 143.33 2058.8235 145.05 7647.0588 145.3 1176.4706 146.971 30588.0 148.9786 34118.0 151.0 1176.4706 153.2 6470.5882 155.1778 2941.1765 157.1625 5294.1176 158.9625 21471.0 160.9577 38824.0 163.0491 41765.0 164.6 2058.8235 165.0 1470.5882 167.0 1470.5882 168.82 3235.2941 171.15 2352.9412 173.1518 27059.0 175.129 48235.0 176.9576 16765.0 177.3 3235.2941 178.956 35588.0 180.9 8235.2941 181.2 1470.5882 184.96 10882.0 185.3 2352.9412 186.9364 24118.0 189.0985 70588.0 190.8 4705.8824 191.18 2647.0588 192.4 1470.5882 192.6 2647.0588 193.0 16176.0 194.9714 7647.0588 195.4 1470.5882 196.8333 1176.4706 199.2091 10000.0 200.993 194120.0 202.2 1764.7059 203.1897 22353.0 204.7 2941.1765 205.04 8235.2941 206.825 4411.7647 207.0 1470.5882 207.325 7352.9412 209.0 1176.4706 210.9 1764.7059 212.8 4411.7647 213.1 2941.1765 213.3444 4705.8824 215.1699 79118.0 216.78 26176.0 217.1 10882.0 217.3562 10882.0 218.4 2058.8235 219.075 24412.0 220.8 1176.4706 221.1 1176.4706 221.3 1470.5882 222.9 1176.4706 224.8 1764.7059 225.1 1176.4706 227.0906 78529.0 228.7 8235.2941 230.9 5588.2353 233.4 1764.7059 234.8 7058.8235 235.0 4705.8824 235.38 2352.9412 236.88 3823.5294 238.6 2352.9412 238.9 8235.2941 239.1 3823.5294 239.5 1764.7059 241.0 4411.7647 243.2 24412.0 245.2513 38529.0 246.7 6470.5882 247.0579 29412.0 248.8 9117.6471 253.1529 12941.0 254.8714 6764.7059 255.35 2352.9412 256.9889 12353.0 259.1083 12059.0 260.4 3529.4118 260.9164 70294.0 262.9389 5000.0 263.3 1176.4706 264.7 6176.4706 265.148 21176.0 267.125 5000.0 267.5 1470.5882 269.1657 436180.0 271.1077 13235.0 273.02 4411.7647 273.4 1176.4706 275.14 7352.9412 278.9417 7647.0588 281.2374 438820.0 282.7391 24118.0 283.222 32353.0 285.2 1764.7059 287.0644 20000.0 295.024 17647.0 296.7667 2352.9412 297.2 1764.7059 297.5 2647.0588 299.2076 287350.0 303.0441 58529.0 307.0 2941.1765 307.3 1764.7059 307.5333 1176.4706 313.2183 197060.0 313.8 1176.4706 315.1596 37941.0 323.0106 77647.0 325.2027 276470.0 341.2 1176.4706 343.1375 641760.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015G PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)4-F4t-NeuroP (LMFA04010524) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@H](/C=C/C(O)CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17?,18-,19+,20-,21+/m1/s1 INCHIAUX=XAFFULPVQSAGOV-VRKIJNPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015G SCANS=1126 70.8 3076.9231 101.0 11538.0 135.2 3846.1538 148.9 4615.3846 201.0 8076.9231 202.8 5000.0 208.9 2692.3077 212.9 5769.2308 215.3 2692.3077 217.0 22692.0 217.7 3461.5385 218.7 19231.0 230.7 3461.5385 231.1 5000.0 235.0 2692.3077 243.0 10769.0 253.2 3076.9231 257.4 6538.4615 271.0 26923.0 273.0 2307.6923 274.9 2307.6923 277.2 4615.3846 279.3 8461.5385 287.1 10000.0 292.6 2307.6923 294.8 7307.6923 297.3 30385.0 305.2 6153.8462 315.1 13846.0 316.9 4230.7692 322.9 3846.1538 333.2 27308.0 340.7 3076.9231 341.3 13462.0 359.4 26923.0 377.4 222690.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015H PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-4-HDoHE (LMFA04000024) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ INCHIAUX=IFRKCNPQVIJFAQ-PQVBWYSWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015H SCANS=1127 56.7 4090.9091 57.3 3636.3636 67.2 4545.4545 69.3 3181.8182 70.9 10455.0 80.6 2272.7273 80.8 3181.8182 81.2 5454.5455 82.7 2272.7273 82.9 3636.3636 92.6 4090.9091 93.2 6818.1818 94.9 5909.0909 95.2 6818.1818 96.6 3181.8182 97.2 7727.2727 101.0 212270.0 106.8 4545.4545 107.3 6818.1818 109.1 7727.2727 112.7 2727.2727 114.8 25909.0 117.0 3181.8182 119.3 2727.2727 120.8 6818.1818 121.3 8181.8182 123.1 3636.3636 123.4 3636.3636 127.2 5000.0 130.7 2272.7273 131.0 4090.9091 133.1 37727.0 135.0 20909.0 136.8 4090.9091 138.6 2272.7273 139.0 2272.7273 146.9 6818.1818 149.1 6818.1818 151.2 2727.2727 153.1 5000.0 161.3 12273.0 162.8 6363.6364 163.4 4090.9091 166.6 3636.3636 167.1 5454.5455 171.2 2727.2727 171.8 2272.7273 172.2 3181.8182 173.0 18636.0 174.6 2727.2727 175.2 8181.8182 176.8 2727.2727 177.0 4090.9091 177.3 3636.3636 178.8 3181.8182 179.1 3181.8182 186.7 3181.8182 187.0 2272.7273 187.4 2727.2727 189.0 11818.0 193.0 3636.3636 199.0 2272.7273 200.6 2272.7273 200.9 3636.3636 201.2 4090.9091 203.0 4090.9091 204.8 2727.2727 205.3 2727.2727 211.0 2272.7273 213.0 2272.7273 215.0 10000.0 215.3 7727.2727 216.9 6363.6364 217.3 6818.1818 218.7 2272.7273 227.2 7272.7273 228.9 2272.7273 229.1 2727.2727 232.6 2272.7273 234.8 2272.7273 235.0 2727.2727 237.1 2272.7273 239.0 2272.7273 239.2 3181.8182 241.2 20000.0 243.2 5909.0909 244.9 2272.7273 249.2 2727.2727 255.0 3181.8182 255.3 2272.7273 256.9 3181.8182 259.2 3181.8182 261.1 8181.8182 262.9 2272.7273 265.0 2727.2727 265.2 2727.2727 273.1 2727.2727 274.6 2727.2727 274.9 3181.8182 275.1 2727.2727 281.4 66364.0 282.5 3181.8182 283.1 10000.0 294.6 3636.3636 294.9 2727.2727 295.2 2727.2727 297.1 2727.2727 299.3 25000.0 302.9 10455.0 303.2 8181.8182 307.2 2272.7273 322.4 5000.0 322.9 15455.0 325.4 14091.0 343.3 57273.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015I PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF2alpha-VI (LMFA03110354) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1 INCHIAUX=RZCPXIZGLPAGEV-DCOIXEBESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015I SCANS=1128 69.3 1304.3478 108.0 2173.913 112.8 5217.3913 115.1 34348.0 128.8 1304.3478 129.1 2608.6957 134.6 1304.3478 140.8 1739.1304 146.6 1304.3478 150.9 2608.6957 151.3 1304.3478 153.0 1739.1304 153.4 1304.3478 154.9 2608.6957 160.8 1304.3478 161.8 2173.913 162.2 1739.1304 162.9 1304.3478 166.9 2173.913 167.1 2173.913 167.3 1739.1304 172.6 1739.1304 175.2 3043.4783 176.2 1304.3478 176.8 32174.0 178.8 1739.1304 179.0 1739.1304 180.6 1304.3478 181.3 2173.913 183.0 1739.1304 184.5 1304.3478 187.2 1739.1304 188.8 2608.6957 190.4 1304.3478 190.7 1739.1304 191.1 1304.3478 192.4 1304.3478 193.1 6956.5217 195.0 23478.0 199.1 2173.913 200.9 11739.0 203.1 1739.1304 205.1 3043.4783 205.3 2608.6957 206.7 1739.1304 207.0 1304.3478 207.2 1304.3478 208.7 2173.913 209.1 1739.1304 210.4 1739.1304 210.9 6521.7391 213.2 1739.1304 217.2 7826.087 217.7 1304.3478 217.9 1304.3478 219.1 37826.0 220.5 2608.6957 221.0 1739.1304 224.9 1304.3478 226.7 3043.4783 227.1 2173.913 227.5 2173.913 229.0 7826.087 231.2 1739.1304 233.1 2608.6957 236.9 1304.3478 243.2 3043.4783 244.6 1739.1304 244.9 7391.3043 247.3 46087.0 248.9 7391.3043 250.8 3478.2609 251.2 2608.6957 252.3 1304.3478 252.6 3478.2609 253.1 3478.2609 255.1 30870.0 257.0 1304.3478 260.9 3913.0435 261.2 2608.6957 263.3 26087.0 264.8 5217.3913 267.0 1739.1304 268.8 4347.8261 269.2 3043.4783 271.0 8260.8696 273.2 72609.0 275.2 1739.1304 278.7 2173.913 279.1 1739.1304 279.3 1739.1304 280.8 2608.6957 281.0 8260.8696 284.9 1304.3478 289.2 10000.0 291.1 67826.0 292.9 17391.0 298.3 1304.3478 299.3 25217.0 307.1 1739.1304 309.3 93043.0 310.6 3043.4783 311.0 2608.6957 311.2 1304.3478 313.1 1304.3478 315.1 1304.3478 317.5 33043.0 333.0 3043.4783 335.2 23043.0 353.0 40870.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015J PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-) 5-iPF2alpha-VI (LMFA03110011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1[C@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18-,19+/m1/s1 INCHIAUX=RZCPXIZGLPAGEV-SUHLLOIRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015J SCANS=1129 58.8 1034.4828 59.3 689.6552 68.8 689.6552 70.6 689.6552 71.1 1034.4828 71.3 689.6552 99.2 689.6552 107.9 1034.4828 112.7 3793.1034 113.2 3448.2759 115.0 33448.0 120.9 689.6552 123.1 689.6552 127.0 689.6552 129.0 2413.7931 129.2 1379.3103 132.7 1379.3103 137.0 1034.4828 140.8 1034.4828 141.1 1379.3103 150.6 2068.9655 150.8 2068.9655 151.2 1724.1379 152.6 1034.4828 153.0 2068.9655 154.5 1034.4828 154.7 1724.1379 156.6 689.6552 161.0 1724.1379 161.5 689.6552 161.8 1379.3103 162.2 2068.9655 163.1 1724.1379 165.2 1034.4828 166.8 3103.4483 167.2 2068.9655 169.0 1034.4828 172.7 689.6552 173.1 1034.4828 173.3 689.6552 175.1 2413.7931 175.4 1379.3103 177.2 22069.0 178.7 2068.9655 179.1 1724.1379 179.4 2413.7931 181.1 689.6552 183.4 689.6552 185.2 1034.4828 188.6 3103.4483 189.0 1724.1379 189.3 1379.3103 190.1 689.6552 190.5 689.6552 191.4 1379.3103 192.8 7586.2069 195.0 26897.0 196.9 689.6552 197.2 689.6552 199.1 689.6552 199.3 1034.4828 201.1 10345.0 203.1 1724.1379 203.3 1379.3103 204.7 4482.7586 205.1 6551.7241 205.4 2758.6207 206.0 1379.3103 206.5 689.6552 206.7 1034.4828 207.0 1379.3103 208.9 1724.1379 209.3 2758.6207 210.1 689.6552 210.3 1034.4828 211.0 7931.0345 212.9 1034.4828 215.1 1034.4828 217.1 10345.0 218.0 1034.4828 219.1 33103.0 220.2 689.6552 220.8 2068.9655 221.2 689.6552 221.7 689.6552 224.8 1034.4828 226.7 1724.1379 227.2 2758.6207 228.6 2758.6207 228.9 4827.5862 229.3 6896.5517 230.9 2068.9655 231.2 2068.9655 231.5 1034.4828 232.4 1379.3103 233.3 1724.1379 233.5 689.6552 234.7 1034.4828 235.0 2758.6207 236.9 689.6552 237.2 1034.4828 238.8 1034.4828 243.0 1379.3103 243.4 1034.4828 244.8 5172.4138 245.2 5862.069 247.2 41034.0 248.7 3448.2759 249.1 4827.5862 250.8 3793.1034 251.2 2413.7931 252.9 4482.7586 253.2 2068.9655 255.2 23448.0 256.9 1379.3103 261.3 4137.931 263.3 41379.0 265.3 3103.4483 265.5 2758.6207 266.6 1034.4828 266.9 1034.4828 268.6 1379.3103 268.8 1034.4828 269.0 1724.1379 269.3 1724.1379 270.9 8620.6897 271.9 689.6552 273.0 50690.0 274.6 2068.9655 275.0 1724.1379 275.4 2068.9655 279.0 1379.3103 279.4 1724.1379 280.6 1034.4828 280.8 2068.9655 281.1 3448.2759 281.3 2413.7931 284.9 689.6552 285.3 689.6552 287.1 689.6552 289.1 10345.0 291.2 50000.0 293.1 20000.0 294.0 689.6552 294.8 689.6552 299.2 19310.0 306.7 689.6552 307.3 1034.4828 309.2 48276.0 310.7 5517.2414 310.9 5172.4138 310.9 5172.4138 313.1 1034.4828 315.0 1379.3103 315.4 1379.3103 317.5 21379.0 332.7 1379.3103 335.1 13793.0 353.0 25172.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015K PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,12S-DiHETE (LMFA03060101) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=VNYSSYRCGWBHLG-RYYHSVJXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015K SCANS=1130 58.9469 70000.0 70.9976 64138.0 108.7333 24483.0 109.15 12414.0 112.6929 8275.8621 112.9 7241.3793 113.3 3103.4483 114.9696 80000.0 122.9988 54483.0 129.0199 256210.0 135.0385 26897.0 140.987 34138.0 142.017 29310.0 151.1274 70690.0 153.022 99310.0 154.8929 14828.0 155.1714 18276.0 158.7 3793.1034 159.15 15172.0 160.9183 37931.0 163.0114 39310.0 165.1 5517.2414 167.0407 114830.0 168.0204 93793.0 171.0273 34828.0 176.9566 266550.0 179.0274 39655.0 180.9822 166210.0 187.0214 8620.6897 192.7553 55172.0 195.033 2180300.0 199.9 4482.7586 200.2143 7586.2069 200.951 71379.0 203.0554 113450.0 205.0316 68621.0 205.75 44483.0 206.0 24138.0 206.2773 9310.3448 216.8875 30000.0 218.9 4482.7586 224.0059 18621.0 224.3562 3103.4483 229.0 4482.7586 230.8632 21724.0 245.12 61034.0 250.8 5862.069 251.0 4137.931 252.5 8965.5172 253.0624 66207.0 255.1034 52414.0 257.0615 21379.0 263.1882 30690.0 266.9 16897.0 273.1678 249310.0 274.9175 72069.0 290.9405 26897.0 294.4389 5172.4138 295.0464 71724.0 299.2125 52069.0 314.9786 70345.0 317.2044 859660.0 335.1958 2024100.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015L PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6S-DiHETE (LMFA03060018) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 INCHIAUX=UVZBUUTTYHTDRR-WAQVJNLQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015L SCANS=1131 58.7 6071.4286 70.7 2500.0 70.9 2142.8571 82.9 2857.1429 96.7 2142.8571 96.9 2857.1429 98.7 2142.8571 107.8 3214.2857 112.9 2142.8571 113.1 2142.8571 115.1 211070.0 116.5 2142.8571 123.3 2142.8571 138.6 2142.8571 139.0 2142.8571 142.6 2142.8571 144.0 5000.0 144.7 5714.2857 145.0 5714.2857 145.2 5000.0 159.0 3928.5714 163.4 9285.7143 165.0 2857.1429 165.3 2857.1429 166.8 2142.8571 171.0 7142.8571 176.9 14286.0 179.4 2142.8571 187.1 3928.5714 189.2 4642.8571 189.5 5714.2857 191.3 2142.8571 193.1 7857.1429 201.1 10357.0 202.9 2857.1429 204.9 2500.0 206.8 2500.0 207.1 3214.2857 209.0 2500.0 210.8 2500.0 211.0 2142.8571 217.1 7500.0 219.1 56071.0 226.6 2142.8571 229.2 2142.8571 231.0 4642.8571 231.0 4642.8571 231.2 5000.0 234.7 2500.0 244.8 3571.4286 249.0 2500.0 250.6 2500.0 251.2 2857.1429 252.9 7500.0 255.0 4642.8571 260.7 2142.8571 262.9 3214.2857 263.2 4285.7143 263.4 3928.5714 267.1 3214.2857 270.7 2142.8571 271.2 2142.8571 273.3 23571.0 274.4 3214.2857 274.9 7857.1429 291.2 5714.2857 293.1 2142.8571 294.9 12143.0 295.1 8928.5714 295.3 5357.1429 314.8 9285.7143 317.2 14643.0 334.9 20000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015M PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)5,6-DiHETrE (LMFA03050004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12- INCHIAUX=GFNYAPAJUNPMGH-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015M SCANS=1132 59.1 3823.5294 71.1 4411.7647 98.9 5294.1176 100.8 5882.3529 112.8 6764.7059 115.1 10294.0 126.8 4117.6471 127.2 3529.4118 145.0 100290.0 160.9 3529.4118 177.0 3235.2941 178.8 4705.8824 191.0 30294.0 194.9 4117.6471 201.0 8235.2941 202.9 4705.8824 205.1 4117.6471 218.8 2941.1765 219.0 4117.6471 219.3 7058.8235 221.0 4411.7647 232.8 4705.8824 247.0 4411.7647 247.4 5882.3529 253.2 2941.1765 254.9 19706.0 257.2 16471.0 268.9 3529.4118 270.8 2941.1765 273.3 4117.6471 275.4 10588.0 276.4 3529.4118 277.1 8235.2941 293.0 3235.2941 296.9 8235.2941 301.2 11176.0 316.4 3823.5294 316.9 11176.0 319.3 107650.0 335.2 5294.1176 337.2 280880.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015N PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-5-HEPE (LMFA03070027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+ INCHIAUX=FTAGQROYQYQRHF-FCWZHQICSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015N SCANS=1133 59.2 20000.0 67.3 2500.0 70.9 5312.5 71.2 1875.0 81.0 1875.0 93.1 10000.0 95.2 3437.5 106.8 2500.0 107.1 3437.5 108.7 3750.0 109.0 4375.0 109.2 5625.0 113.0 2187.5 114.9 166560.0 116.8 2187.5 117.3 2187.5 119.3 2187.5 120.9 8750.0 123.3 2812.5 128.8 9375.0 129.2 6250.0 130.6 3125.0 130.8 2187.5 131.4 2187.5 133.1 2500.0 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5-HETE (LMFA03060084) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+ INCHIAUX=KGIJOOYOSFUGPC-XTDASVJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015O SCANS=1134 58.9064 170000.0 71.0125 27500.0 114.9781 4025000.0 128.9833 70833.0 136.82 25833.0 141.0099 87500.0 150.6 12500.0 151.0652 81667.0 155.07 15000.0 163.1059 37500.0 165.1174 49167.0 167.025 18333.0 177.0667 97500.0 192.7 10000.0 192.9 17500.0 203.1207 1454200.0 204.7 16667.0 205.145 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INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+ INCHIAUX=LSADDRSUZRRBAN-SRMUOKRHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015P SCANS=1135 58.9 12609.0 114.9 341300.0 129.1 5652.1739 141.0 17826.0 156.7 4782.6087 157.2 4347.8261 179.3 3478.2609 194.6 3478.2609 195.0 6086.9565 205.0 151300.0 206.9 4782.6087 217.1 6521.7391 230.9 10000.0 233.0 3478.2609 236.5 3478.2609 236.8 4782.6087 237.2 5652.1739 239.0 13478.0 240.8 3913.0435 241.0 4347.8261 249.2 8695.6522 253.2 3478.2609 255.1 9130.4348 256.9 3913.0435 259.4 129130.0 260.7 10870.0 273.0 3478.2609 277.2 8695.6522 281.0 14348.0 285.3 3478.2609 301.1 16087.0 303.2 135220.0 321.2 76087.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015Q PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 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3636.3636 140.7 30455.0 148.1 2727.2727 148.9 17273.0 153.0 47273.0 155.0 14091.0 160.9 4090.9091 161.2 3636.3636 162.9 46364.0 164.8 5454.5455 165.3 4545.4545 166.8 25000.0 167.7 2727.2727 174.8 22273.0 175.9 4545.4545 177.2 3181.8182 179.1 10455.0 180.9 10455.0 186.7 2727.2727 187.3 3636.3636 188.9 3636.3636 190.9 14545.0 192.8 3181.8182 193.0 5454.5455 193.8 3636.3636 194.2 3181.8182 198.7 2727.2727 201.0 3636.3636 203.2 122270.0 205.2 8636.3636 206.9 4090.9091 212.7 3181.8182 225.2 3181.8182 227.4 5000.0 229.2 7272.7273 231.1 5000.0 233.1 4090.9091 235.1 65909.0 239.1 11818.0 245.1 36818.0 248.8 4090.9091 255.3 29545.0 257.0 23636.0 266.8 5000.0 267.2 2727.2727 273.0 82727.0 276.9 13182.0 297.1 10000.0 298.6 8181.8182 299.4 28636.0 317.2 237730.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015R PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=epi-Lipoxin A4 (LMFA03040003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 INCHIAUX=IXAQOQZEOGMIQS-UZDWIPAXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015R SCANS=1140 58.8136 36000.0 59.2 7333.3333 83.125 3333.3333 84.8 2000.0 85.0 2000.0 94.7167 4000.0 95.0875 16000.0 95.4 2000.0 96.8 4000.0 99.0512 56000.0 101.0 2000.0 106.825 3333.3333 107.3 2666.6667 112.9533 30667.0 113.3 4666.6667 114.966 1397300.0 117.0 44667.0 123.0 4000.0 123.4 2666.6667 132.9625 18000.0 133.3 5333.3333 134.931 224000.0 139.0222 30667.0 142.9915 100670.0 144.0212 80000.0 144.9846 25333.0 145.3 4000.0 151.0 2000.0 153.1 2000.0 155.0 4000.0 156.6 3333.3333 157.1 2666.6667 160.84 8666.6667 162.6 2000.0 162.9556 12000.0 163.2 2666.6667 164.8 38667.0 165.2316 20667.0 166.9 8666.6667 167.1 4000.0 169.055 54667.0 170.9211 22667.0 171.2 4666.6667 171.4 3333.3333 172.7 2000.0 173.0 2000.0 175.1375 27333.0 176.925 2000.0 177.1 2000.0 177.4 2666.6667 178.7125 7333.3333 179.0 3333.3333 179.2 8000.0 180.5 2000.0 181.1 3333.3333 182.7 10667.0 183.0 26000.0 186.7167 3333.3333 187.0 9333.3333 189.0957 152670.0 191.075 6000.0 191.3 2000.0 192.9399 389330.0 193.8 2000.0 194.7 7333.3333 195.0 3333.3333 195.2 2000.0 197.3 3333.3333 199.325 24667.0 200.9 10667.0 201.3 3333.3333 202.6 2000.0 203.1 3333.3333 204.8385 14000.0 207.1917 63333.0 208.7333 30000.0 209.3 2666.6667 214.725 6666.6667 215.15 9333.3333 215.4 2666.6667 217.0947 624000.0 218.4 2666.6667 218.98 84667.0 220.5 2666.6667 220.9 2000.0 221.2 2666.6667 222.7667 2666.6667 224.8167 5333.3333 227.0389 50667.0 230.7 12667.0 231.0333 2666.6667 233.0371 92000.0 235.1232 716000.0 236.8 2666.6667 237.3 2000.0 240.9 2666.6667 242.5 3333.3333 242.775 6666.6667 245.1875 12000.0 245.4 2000.0 246.9528 92000.0 248.8 5333.3333 249.0 2000.0 249.2 5333.3333 250.4 2000.0 251.1516 74667.0 253.0 2000.0 253.2 4000.0 254.9 3333.3333 257.0 2000.0 260.9 4000.0 261.1 2000.0 261.5 2000.0 263.0 11333.0 263.2 2666.6667 264.5 2000.0 264.8 3333.3333 265.5 2000.0 265.9 5333.3333 266.475 12000.0 266.8889 36667.0 267.1 10000.0 267.3143 8000.0 269.0028 66667.0 269.75 2666.6667 270.1 3333.3333 271.1437 204000.0 273.0 5333.3333 279.125 4000.0 282.9 6666.6667 283.2 8000.0 286.5 4666.6667 287.0333 17333.0 289.1919 131330.0 290.6 53333.0 290.9222 47333.0 291.3 10000.0 293.3 2000.0 303.0167 10667.0 307.025 100000.0 308.9 4000.0 310.2 2000.0 310.888 40667.0 315.0824 50667.0 330.6167 11333.0 330.9207 42000.0 331.2 50667.0 333.2087 53333.0 351.1847 309330.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015S PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-12-epi-LTB4 (LMFA03020014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=VNYSSYRCGWBHLG-CTOJTRLNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015S SCANS=1141 59.2 6538.4615 71.0 6538.4615 80.7 2692.3077 109.1 1923.0769 109.4 1923.0769 112.7 2692.3077 113.0 2692.3077 113.3 2692.3077 123.0 7307.6923 128.9 15000.0 132.8 1923.0769 133.3 3076.9231 134.7 3076.9231 135.2 2307.6923 139.3 1923.0769 140.8 2307.6923 151.1 10385.0 153.2 6538.4615 154.8 1923.0769 157.2 2692.3077 159.2 2692.3077 160.6 2692.3077 160.8 2307.6923 161.2 3076.9231 162.8 4615.3846 163.1 4230.7692 166.7 3076.9231 167.2 3846.1538 167.8 3076.9231 168.1 2692.3077 171.0 5769.2308 174.8 1923.0769 175.2 1923.0769 176.8 18077.0 178.8 2692.3077 179.3 2307.6923 180.8 8076.9231 186.9 2307.6923 190.9 3461.5385 193.1 7692.3077 195.1 165000.0 198.8 2307.6923 199.1 1923.0769 201.1 7307.6923 203.1 9615.3846 204.6 3076.9231 205.1 7692.3077 205.3 6153.8462 206.2 2692.3077 206.9 1923.0769 209.1 2307.6923 210.6 1923.0769 210.9 4615.3846 216.6 2692.3077 217.0 2692.3077 217.2 2307.6923 221.2 2692.3077 222.9 2307.6923 230.7 5384.6154 230.7 5384.6154 231.1 5769.2308 233.1 1923.0769 234.7 1923.0769 236.9 1923.0769 239.0 1923.0769 244.8 2307.6923 245.4 4230.7692 246.8 2307.6923 247.0 3076.9231 249.0 2692.3077 249.2 2307.6923 250.8 4230.7692 253.0 8461.5385 254.9 4615.3846 257.0 3076.9231 266.7 2307.6923 267.0 4615.3846 271.1 2307.6923 273.0 12692.0 273.5 12692.0 274.9 10769.0 287.1 2307.6923 291.0 3846.1538 291.5 2307.6923 295.1 9230.7692 299.2 3461.5385 315.1 8846.1538 315.5 1923.0769 317.2 57308.0 334.4 3846.1538 335.2 90000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015T PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-LTB4 (LMFA03020013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-UKNWISKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015T SCANS=1142 58.9 12414.0 71.2 10690.0 108.9 3103.4483 113.0 2758.6207 123.2 8965.5172 129.2 16552.0 133.3 2413.7931 134.6 2413.7931 134.9 3103.4483 135.1 6206.8966 140.5 2758.6207 140.9 3793.1034 151.1 15517.0 153.1 8620.6897 154.9 2413.7931 155.2 2758.6207 157.2 10690.0 158.6 2758.6207 160.6 3103.4483 161.0 4827.5862 163.0 5517.2414 167.2 5862.069 167.8 4482.7586 168.2 3103.4483 170.6 3793.1034 170.9 3448.2759 171.2 3793.1034 175.0 2413.7931 176.9 30345.0 179.0 4482.7586 181.0 11379.0 191.0 2413.7931 192.9 9655.1724 195.1 224480.0 200.8 8275.8621 203.1 13448.0 204.8 6551.7241 205.1 5517.2414 205.1 5517.2414 210.9 3103.4483 216.7 3103.4483 216.9 3793.1034 217.2 3448.2759 218.9 2413.7931 219.2 2413.7931 227.1 2758.6207 231.1 5172.4138 233.0 2413.7931 235.1 2413.7931 245.2 7241.3793 249.1 2413.7931 251.1 2758.6207 253.0 6896.5517 255.0 7586.2069 256.9 2413.7931 263.2 2413.7931 266.6 3103.4483 266.8 3448.2759 271.2 2758.6207 273.2 19310.0 275.1 10690.0 276.1 3103.4483 291.2 3103.4483 295.1 8965.5172 299.1 7241.3793 315.0 9310.3448 317.2 76897.0 335.1 140690.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015U PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(8)-EpDPE (LMFA04000034) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=OHYKIJBTVXMLKX-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015U SCANS=1143 56.6 3888.8889 57.1 7222.2222 58.7 5555.5556 67.0 6111.1111 67.2 5555.5556 68.7 2777.7778 69.0 2777.7778 69.2 5000.0 70.9 3333.3333 71.2 2222.2222 80.9 9444.4444 81.3 6666.6667 82.7 1666.6667 83.2 1666.6667 83.4 2777.7778 91.1 2222.2222 92.9 6666.6667 93.2 5555.5556 94.8 14444.0 96.9 5555.5556 97.2 6111.1111 106.9 18333.0 107.9 2222.2222 109.2 135000.0 110.6 4444.4444 111.1 5555.5556 112.9 71667.0 116.9 2222.2222 117.2 2222.2222 118.9 3333.3333 119.3 2777.7778 121.1 18889.0 122.8 8888.8889 123.2 9444.4444 124.7 2222.2222 124.9 4444.4444 125.4 1666.6667 130.8 1666.6667 131.1 2222.2222 132.8 6666.6667 135.0 62778.0 136.9 2777.7778 137.4 1666.6667 141.1 48889.0 142.8 1666.6667 145.2 2222.2222 145.4 2222.2222 147.2 8333.3333 148.5 2222.2222 149.0 12222.0 151.0 3333.3333 152.9 5555.5556 153.4 2777.7778 153.9 3333.3333 156.9 4444.4444 157.1 4444.4444 157.4 3888.8889 158.9 1666.6667 159.2 2777.7778 160.6 2222.2222 160.8 4444.4444 161.3 7222.2222 163.1 5000.0 169.1 2222.2222 172.6 4444.4444 173.0 5555.5556 175.0 7777.7778 175.3 6666.6667 176.9 3888.8889 178.8 2777.7778 180.7 1666.6667 180.9 1666.6667 181.2 1666.6667 182.6 1666.6667 183.1 4444.4444 187.1 2777.7778 189.0 98889.0 192.8 2777.7778 193.0 2777.7778 193.2 2222.2222 194.9 2777.7778 195.1 2222.2222 198.7 1666.6667 199.0 1666.6667 200.8 26111.0 202.9 3333.3333 203.1 5000.0 205.1 1666.6667 207.1 1666.6667 210.9 2777.7778 212.9 1666.6667 215.3 3333.3333 217.0 5000.0 219.0 2222.2222 222.9 2222.2222 226.5 1666.6667 227.0 13889.0 228.9 4444.4444 229.2 3333.3333 229.5 2222.2222 230.0 11111.0 230.7 1666.6667 231.2 2777.7778 234.2 2222.2222 235.1 1666.6667 238.6 2777.7778 239.3 2222.2222 241.0 1666.6667 242.6 2222.2222 242.8 6666.6667 243.1 9444.4444 243.6 2777.7778 245.1 14444.0 247.0 1666.6667 252.8 2777.7778 253.1 1666.6667 254.8 4444.4444 256.8 2777.7778 257.2 2777.7778 258.9 1666.6667 261.0 4444.4444 261.3 3333.3333 262.9 5555.5556 263.1 3333.3333 263.3 2222.2222 265.2 2222.2222 267.2 2222.2222 270.9 3333.3333 274.5 2777.7778 275.2 3888.8889 278.6 1666.6667 279.1 3888.8889 281.3 27778.0 283.2 13333.0 285.8 1666.6667 294.5 1666.6667 295.0 3333.3333 297.4 2222.2222 299.1 15000.0 303.1 9444.4444 307.9 1666.6667 311.1 1666.6667 315.2 1666.6667 322.9 20556.0 324.8 3888.8889 325.2 5000.0 325.5 3333.3333 342.8 23889.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015V PEPMASS=397.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7(RS)-ST-delta8-11-dihomo-IsoF (LMFA04020530) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H]1O[C@H]([C@@H](O)/C=C/C(O)CCCCCC(=O)O)C[C@H]1O INCHI=InChI=1S/C22H38O6/c1-2-3-4-5-6-9-12-20-19(25)16-21(28-20)18(24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21-/m0/s1 INCHIAUX=OXIFGZALHQXSGG-NBABMVQXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015V SCANS=1144 58.8125 6666.6667 68.95 952.381 85.1 952.381 94.5 1904.7619 95.0 1904.7619 95.4 952.381 96.9 1904.7619 98.7 1428.5714 110.7 1428.5714 112.9393 36190.0 116.5 952.381 135.1 1428.5714 138.8 4285.7143 139.15 952.381 140.9 19048.0 142.9542 22381.0 146.8 2380.9524 148.9963 20476.0 151.25 952.381 152.8 1428.5714 153.0 952.381 156.425 1428.5714 156.9 16190.0 160.3 1428.5714 160.7 1428.5714 160.9667 2857.1429 163.15 2857.1429 164.8 4285.7143 165.0 1428.5714 165.25 952.381 167.1 6190.4762 167.4 3333.3333 168.8 2380.9524 169.2133 10000.0 171.1 1428.5714 172.3 1428.5714 173.0583 7142.8571 173.3 2857.1429 174.5 1428.5714 174.875 5238.0952 177.2 2857.1429 178.6 952.381 179.0 1428.5714 180.8 9523.8095 181.1 3809.5238 181.4 2857.1429 182.7 31905.0 183.2556 13333.0 184.7 952.381 186.8 2380.9524 188.5 1904.7619 188.9 4285.7143 189.1 7142.8571 190.8 1904.7619 191.1833 3809.5238 192.9258 31429.0 194.9182 28095.0 195.5 1904.7619 195.8 952.381 196.7 1428.5714 196.9 1904.7619 198.7 952.381 199.1 2380.9524 201.0372 105240.0 204.6 1428.5714 205.0 1904.7619 205.2 2857.1429 206.6 1904.7619 207.0667 3809.5238 209.0567 64286.0 211.002 76667.0 213.0286 10952.0 215.0 3809.5238 215.5 952.381 216.9479 216190.0 219.3 3809.5238 220.9 9047.619 221.2 1904.7619 224.7 3809.5238 225.2 3333.3333 226.72 4285.7143 227.2222 27143.0 228.5 1428.5714 228.8143 11905.0 230.8 3333.3333 231.12 3333.3333 232.9185 100480.0 234.1 1428.5714 234.9 1904.7619 235.1 1904.7619 235.3 2857.1429 236.82 6190.4762 237.1 3809.5238 237.3 5238.0952 238.65 5238.0952 239.5 1428.5714 239.75 1428.5714 241.0 952.381 242.9 1904.7619 243.2 1904.7619 244.8735 45238.0 245.3767 10952.0 245.6 3333.3333 246.85 1428.5714 248.7 2380.9524 248.9 4285.7143 251.0 952.381 251.4 952.381 252.8353 10952.0 253.2 4285.7143 253.4 1904.7619 254.5833 10000.0 255.05 45238.0 255.9 1428.5714 256.9 2857.1429 257.1 1428.5714 260.5 952.381 261.2 2380.9524 262.8 952.381 263.1 2380.9524 264.75 1428.5714 265.2 1428.5714 268.5 1904.7619 268.9167 3809.5238 269.225 1428.5714 271.0 2857.1429 271.3 1428.5714 271.98 13333.0 272.3 1428.5714 272.6 1428.5714 272.8286 7619.0476 274.425 3333.3333 274.8 1904.7619 275.15 952.381 276.8053 27143.0 282.7 1428.5714 284.5 1428.5714 284.7 1904.7619 285.1 2380.9524 286.9 1428.5714 288.7 2380.9524 290.8 1428.5714 291.9 952.381 292.5 1904.7619 293.1 5238.0952 294.93 3333.3333 295.3 2857.1429 296.4 1904.7619 296.6 1904.7619 297.03 12381.0 299.0059 17619.0 299.4833 2380.9524 302.9 952.381 308.8 1904.7619 312.5 2380.9524 313.2 2857.1429 314.2 1428.5714 315.1333 10952.0 315.9 5238.0952 316.6 1904.7619 317.1308 10000.0 317.8 952.381 318.5 952.381 319.1 2380.9524 333.125 1428.5714 334.0 1428.5714 336.3 952.381 336.84 3333.3333 337.0571 12857.0 337.775 1428.5714 338.3 952.381 342.8 2857.1429 343.2 6190.4762 343.4 1904.7619 357.3 2380.9524 361.0667 5238.0952 361.4833 2857.1429 376.8 952.381 378.9 3333.3333 379.1 8095.2381 379.4 4285.7143 397.2403 427620.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015W PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,17-DiHDPA (LMFA04030019) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=JUBMLVBCKBUAQW-STWMVWSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015W SCANS=1145 118.95 50000.0 143.0261 465000.0 156.8375 15000.0 157.1 12500.0 196.9 10000.0 198.82 100000.0 199.2481 387500.0 201.0857 185000.0 202.9815 220000.0 206.2 20000.0 217.0094 760000.0 217.7 17500.0 218.9423 115000.0 227.2 20000.0 228.9 10000.0 245.0467 347500.0 247.3 15000.0 262.8071 32500.0 263.1977 240000.0 272.8 12500.0 273.0 15000.0 274.2333 75000.0 281.2 307500.0 293.0 10000.0 299.075 47500.0 300.8 37500.0 301.1875 32500.0 320.6 10000.0 320.93 62500.0 321.2154 22500.0 325.1 32500.0 325.34 17500.0 340.7 20000.0 340.9 17500.0 341.3 12500.0 343.2 37500.0 343.4 25000.0 360.625 37500.0 361.0545 67500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015X PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,8-DiHDPE (LMFA04000039) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12-,15-13- INCHIAUX=DPZIOENSPXELQY-MPQBXPHNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015X SCANS=1146 57.7 2000.0 59.2 1600.0 72.8 9600.0 94.6 1600.0 97.2 6400.0 106.8 2400.0 107.1 3200.0 108.9 15600.0 111.3 2800.0 113.1 31600.0 117.0 4000.0 120.8 2800.0 121.1 4000.0 121.3 2800.0 122.9 2000.0 125.1 2000.0 127.1 44000.0 133.3 2800.0 135.2 6000.0 141.0 22800.0 143.1 3200.0 144.9 1600.0 146.8 2000.0 147.0 2400.0 147.3 2400.0 153.1 9600.0 157.0 1600.0 158.8 1600.0 160.8 2800.0 161.0 2000.0 163.3 1600.0 165.0 2000.0 168.7 1600.0 171.1 58000.0 172.8 1600.0 173.1 2800.0 173.3 2000.0 175.0 1600.0 175.2 2000.0 176.6 1600.0 183.0 1600.0 185.1 2800.0 189.3 41200.0 192.7 1600.0 195.0 1600.0 195.6 2000.0 197.1 3200.0 200.9 4000.0 201.1 4800.0 202.8 6800.0 212.8 2800.0 215.2 1600.0 217.0 26400.0 217.7 2800.0 219.1 11200.0 219.6 2000.0 224.7 2000.0 226.7 2400.0 227.0 2000.0 227.3 2800.0 228.9 2800.0 230.0 4800.0 231.2 2000.0 234.7 1600.0 237.0 2800.0 242.9 2000.0 243.1 2000.0 243.3 2000.0 244.6 2000.0 245.1 5600.0 245.3 4400.0 246.9 3200.0 247.4 3600.0 249.6 1600.0 252.6 2800.0 255.0 2800.0 256.6 1600.0 256.9 2000.0 257.2 2400.0 261.0 1600.0 263.2 2400.0 272.9 3600.0 277.1 1600.0 279.1 8000.0 281.1 22400.0 299.4 12400.0 300.7 7200.0 313.0 1600.0 317.1 2400.0 321.0 6800.0 325.5 3600.0 340.9 10800.0 343.0 19200.0 361.4 149200.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015Y PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-7-HDoHE (LMFA04000025) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ INCHIAUX=OZXAIGIRPOOJTI-XJAVJPOHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015Y SCANS=1147 56.8 2000.0 57.0 2000.0 58.6 2000.0 59.0 6000.0 66.8 2400.0 67.3 1600.0 68.9 2000.0 90.9 1600.0 92.8 8000.0 93.2 7600.0 94.7 4800.0 95.0 4800.0 95.2 6400.0 97.2 7200.0 105.2 1600.0 106.7 2800.0 107.0 2800.0 107.3 2800.0 108.5 2400.0 109.0 5600.0 109.4 4800.0 111.1 3200.0 111.8 1600.0 113.1 38800.0 116.7 2000.0 117.1 4400.0 119.0 3600.0 120.9 11200.0 122.7 2400.0 123.3 3600.0 128.9 2800.0 130.7 2800.0 131.4 2800.0 132.9 6800.0 132.9 6800.0 133.2 8400.0 135.1 9600.0 137.1 2400.0 141.1 141200.0 143.1 2400.0 144.6 2000.0 144.9 1600.0 145.3 2400.0 146.4 1600.0 147.0 13200.0 148.8 7600.0 149.3 6000.0 156.8 2800.0 157.0 2800.0 157.2 2000.0 158.4 2000.0 159.3 4000.0 161.2 7200.0 163.2 7600.0 165.3 1600.0 167.1 1600.0 169.1 1600.0 170.9 1600.0 172.6 4400.0 173.0 4400.0 173.2 7200.0 174.9 10000.0 178.5 2800.0 178.7 3600.0 178.9 4000.0 179.1 4400.0 181.3 1600.0 183.0 2800.0 183.3 3600.0 186.9 4000.0 189.1 13600.0 192.8 1600.0 195.2 2400.0 201.1 86400.0 203.2 4000.0 207.1 2800.0 209.0 1600.0 211.2 1600.0 214.8 1600.0 215.1 2800.0 216.6 2400.0 219.0 2000.0 219.3 2800.0 227.3 28000.0 229.1 2800.0 230.1 4400.0 230.4 6800.0 231.1 2000.0 234.8 2000.0 237.2 2000.0 238.9 2400.0 242.7 2000.0 243.4 2000.0 245.1 18000.0 247.1 2800.0 247.3 3600.0 248.5 1600.0 253.3 3200.0 254.5 1600.0 254.8 1600.0 255.0 2800.0 256.6 2800.0 257.1 2400.0 258.6 2000.0 258.8 1600.0 259.1 2000.0 260.2 2000.0 261.0 7600.0 262.7 3200.0 263.1 2000.0 265.2 2000.0 271.2 1600.0 274.7 1600.0 274.9 2400.0 278.8 1600.0 281.4 101200.0 283.2 12000.0 295.2 2400.0 299.4 12000.0 303.2 9200.0 307.9 1600.0 323.0 13600.0 325.1 14400.0 343.3 40800.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000015Z PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8(9)-EpETE (LMFA03000001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=YKIOHMXLFWMWKD-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000015Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000015Z SCANS=1148 56.7 1034.4828 56.9 4827.5862 57.4 1034.4828 59.1 15172.0 67.1 4137.931 69.1 36552.0 70.9 2758.6207 71.1 1724.1379 71.3 1034.4828 81.0 2068.9655 82.8 1724.1379 83.2 1379.3103 84.9 2413.7931 91.1 1034.4828 92.9 4827.5862 92.9 4827.5862 93.1 4827.5862 93.3 4482.7586 94.8 14828.0 97.0 2758.6207 97.3 1034.4828 98.9 1034.4828 99.3 1379.3103 104.7 1379.3103 105.0 1034.4828 105.3 1724.1379 106.8 3448.2759 107.2 3448.2759 107.8 1034.4828 108.4 1724.1379 109.0 9310.3448 111.2 7241.3793 113.2 1034.4828 114.9 1034.4828 116.6 1724.1379 116.9 3103.4483 117.2 2068.9655 118.7 1379.3103 119.0 1034.4828 119.4 1379.3103 121.1 20345.0 123.0 37586.0 125.1 3793.1034 127.0 44483.0 130.9 2413.7931 131.6 1379.3103 133.0 5517.2414 135.1 12759.0 137.0 3448.2759 139.0 21724.0 140.7 19655.0 142.8 1379.3103 143.1 2413.7931 144.8 1034.4828 147.1 3103.4483 149.1 58276.0 150.3 1034.4828 151.1 2413.7931 151.4 1379.3103 153.0 2068.9655 155.1 53793.0 156.8 1034.4828 158.5 1724.1379 158.8 3793.1034 161.0 26897.0 161.9 1034.4828 163.2 8965.5172 164.8 2413.7931 165.1 2413.7931 166.9 65172.0 167.7 7586.2069 168.2 8965.5172 169.0 5862.069 171.1 4827.5862 172.8 1379.3103 173.3 2068.9655 175.1 4827.5862 175.9 5172.4138 177.0 15862.0 178.5 1034.4828 179.2 1724.1379 180.7 3103.4483 181.0 5862.069 182.9 4482.7586 183.3 3793.1034 184.8 1379.3103 185.2 1379.3103 187.0 1724.1379 187.2 2068.9655 188.6 2068.9655 189.2 7931.0345 189.9 15172.0 190.4 17586.0 190.9 16207.0 192.9 4137.931 194.7 2413.7931 195.0 1724.1379 195.2 3103.4483 196.5 1379.3103 196.8 1379.3103 197.2 1034.4828 198.9 1034.4828 199.2 1034.4828 199.4 1034.4828 200.9 14483.0 202.8 1034.4828 203.0 2758.6207 203.3 2413.7931 204.9 2413.7931 205.3 3793.1034 206.9 2413.7931 207.2 2413.7931 207.5 2758.6207 209.1 3103.4483 211.0 2068.9655 213.0 3448.2759 214.1 2413.7931 214.8 1379.3103 215.1 2758.6207 217.1 6551.7241 217.4 1379.3103 219.1 9310.3448 220.9 5172.4138 221.3 2068.9655 223.1 1724.1379 226.7 1034.4828 227.0 3793.1034 227.3 4137.931 228.6 1724.1379 228.8 4137.931 229.0 4482.7586 229.2 3448.2759 229.4 2758.6207 230.9 2758.6207 231.2 2758.6207 233.0 6206.8966 235.1 71379.0 236.8 1724.1379 237.2 1724.1379 238.5 1034.4828 239.1 1034.4828 240.5 1034.4828 241.1 1034.4828 241.8 1724.1379 245.1 1034.4828 245.3 2758.6207 247.1 1724.1379 247.4 1034.4828 248.3 1034.4828 248.6 3448.2759 249.0 2758.6207 249.2 3448.2759 250.4 1034.4828 250.8 1379.3103 252.6 1379.3103 253.1 2758.6207 253.6 1034.4828 255.2 46552.0 256.5 3793.1034 257.1 12414.0 260.8 1379.3103 261.1 1379.3103 261.8 1034.4828 266.8 1724.1379 267.0 3103.4483 268.6 1379.3103 269.0 3793.1034 271.0 1724.1379 271.4 1379.3103 273.3 13448.0 277.2 9655.1724 280.9 1724.1379 281.3 1034.4828 289.0 4137.931 297.1 10000.0 299.2 13103.0 317.0 42414.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000160 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE (LMFA03080003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10- INCHIAUX=DBWQSCSXHFNTMO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000160 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000160 SCANS=1149 56.8 4285.7143 57.1 4761.9048 58.8 10000.0 64.9 1428.5714 66.7 2380.9524 67.0 2380.9524 67.2 3809.5238 68.8 60000.0 70.9 1428.5714 71.1 1428.5714 72.7 1904.7619 73.0 1428.5714 73.3 1428.5714 80.9 2380.9524 82.9 2380.9524 83.3 2380.9524 85.0 3809.5238 85.3 3333.3333 93.1 9047.619 94.6 1904.7619 94.9 3333.3333 95.2 5238.0952 98.8 1904.7619 99.2 2380.9524 104.8 1428.5714 105.1 1428.5714 106.7 3333.3333 106.9 3809.5238 107.1 4761.9048 109.2 9047.619 111.0 7619.0476 113.2 5238.0952 116.8 2857.1429 117.0 2857.1429 119.2 1428.5714 121.2 5714.2857 123.2 78571.0 124.9 5714.2857 127.0 82381.0 130.6 1428.5714 133.1 2380.9524 134.9 2380.9524 135.2 2857.1429 136.4 1428.5714 137.0 19048.0 139.0 43810.0 140.9 11905.0 143.0 2857.1429 146.8 1428.5714 148.9 11429.0 151.2 77619.0 152.8 2857.1429 153.0 1428.5714 155.0 120000.0 156.8 1428.5714 158.5 1904.7619 160.7 2380.9524 161.3 2380.9524 162.9 45238.0 164.9 5714.2857 167.1 121900.0 167.9 17619.0 169.0 5238.0952 169.3 3333.3333 171.1 4761.9048 173.1 1428.5714 175.1 2857.1429 177.0 7142.8571 177.9 2857.1429 179.2 67619.0 181.0 4761.9048 182.5 3333.3333 183.1 6190.4762 188.7 2380.9524 191.2 8571.4286 191.9 9047.619 192.4 6190.4762 192.7 10476.0 193.2 10952.0 194.5 1904.7619 194.8 7619.0476 195.3 7619.0476 196.6 1904.7619 199.8 2380.9524 200.1 1904.7619 200.9 1428.5714 203.2 28095.0 204.7 1428.5714 205.1 3333.3333 206.9 4761.9048 207.3 5714.2857 208.4 1428.5714 208.8 2857.1429 209.3 3333.3333 210.0 1428.5714 210.8 2380.9524 211.0 1904.7619 211.3 1428.5714 215.0 6666.6667 216.8 1428.5714 217.3 2380.9524 219.4 6666.6667 220.4 1428.5714 221.0 15714.0 222.8 2380.9524 223.0 2380.9524 223.4 1428.5714 223.9 1904.7619 224.9 1428.5714 225.3 1428.5714 229.3 11429.0 230.6 2380.9524 230.9 3333.3333 231.3 3333.3333 232.6 3333.3333 232.9 6666.6667 233.2 2857.1429 234.9 5714.2857 235.4 1428.5714 236.8 32381.0 239.0 4761.9048 239.2 4285.7143 240.9 1428.5714 246.8 2380.9524 247.3 2857.1429 248.7 1904.7619 248.9 1904.7619 249.3 1428.5714 251.0 4285.7143 252.7 1904.7619 252.9 1904.7619 254.6 2380.9524 254.8 4285.7143 257.3 83810.0 258.9 10952.0 263.0 2380.9524 263.2 3809.5238 263.5 1904.7619 268.6 1428.5714 270.5 3333.3333 270.8 4761.9048 271.0 4761.9048 271.3 3333.3333 275.1 32857.0 279.1 18095.0 283.1 2857.1429 283.5 3809.5238 289.0 1428.5714 291.1 8095.2381 299.0 20952.0 301.3 47619.0 319.2 107620.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000161 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8S,15S-DiHETE (LMFA03060050) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 INCHIAUX=NNPWRKSGORGTIM-HCCKYKKOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000161 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000161 SCANS=1150 85.3 2000.0 92.7 7333.3333 93.125 2000.0 107.3 2666.6667 108.9 16667.0 110.0 2666.6667 110.5 2666.6667 111.0667 16000.0 113.1833 60667.0 119.0 2000.0 122.8309 115330.0 123.1 115330.0 123.263 134670.0 124.7625 3333.3333 125.225 6000.0 127.0508 274000.0 132.9 3333.3333 133.075 5333.3333 134.8 3333.3333 135.2 2666.6667 138.6 2666.6667 139.0824 25333.0 143.075 2666.6667 146.8 6000.0 147.02 7333.3333 147.3 2666.6667 151.025 2000.0 152.8 5333.3333 153.3 2000.0 155.012 477330.0 156.9333 4666.6667 157.3 2666.6667 158.7833 4666.6667 159.1 2000.0 160.8833 6666.6667 163.0851 82667.0 164.75 5333.3333 165.3 3333.3333 169.0208 26667.0 170.894 82667.0 172.5 2000.0 172.7 6666.6667 172.88 12000.0 173.1563 26000.0 174.9 4666.6667 176.9752 211330.0 179.1154 85333.0 181.0 3333.3333 183.2 2666.6667 186.9 2000.0 188.9 3333.3333 189.8375 14667.0 190.1167 24000.0 190.4 24000.0 191.0722 158000.0 192.4 2666.6667 192.9368 86667.0 194.6 6666.6667 194.9 13333.0 195.3308 4666.6667 197.1095 36000.0 198.6 2000.0 199.1 4666.6667 200.819 16667.0 201.2167 42667.0 203.0714 19333.0 204.7 2666.6667 204.9286 4000.0 205.2 3333.3333 207.0 30000.0 208.0683 432670.0 209.0 4000.0 209.2 4666.6667 210.8286 6000.0 211.1 2666.6667 211.4 2000.0 213.1 2000.0 215.1 3333.3333 216.982 174000.0 218.4 2666.6667 218.9714 53333.0 221.1161 289330.0 222.9 3333.3333 223.3 2666.6667 227.15 2666.6667 229.0 4000.0 230.9258 43333.0 232.0 2000.0 233.125 2000.0 233.3 2666.6667 235.0903 776000.0 237.0167 8000.0 237.4 4666.6667 238.9 2000.0 244.96 8000.0 246.5 2000.0 246.98 8000.0 247.3 4000.0 249.1 7333.3333 251.1625 6666.6667 251.7 3333.3333 252.9909 34000.0 253.4 4000.0 254.6 5333.3333 255.0533 36000.0 260.975 2666.6667 264.05 2000.0 265.0 2666.6667 265.3 2000.0 266.6 2666.6667 267.2 10000.0 271.0667 12000.0 273.1178 324670.0 275.0059 66667.0 280.1 2666.6667 289.2 6666.6667 291.1625 149330.0 294.8235 62000.0 298.7 3333.3333 299.2636 32667.0 303.0 3333.3333 307.0 6000.0 307.3333 6000.0 314.5 6000.0 314.9242 56000.0 317.1635 724670.0 335.1773 1294700.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000162 PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,9-DiHETE (LMFA03060076) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b4-3-,7-6-,12-9-,13-10- INCHIAUX=NXFSSCYFERVGJQ-JJUYGIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000162 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000162 SCANS=1151 69.2 2413.7931 73.3 7931.0345 109.1 2068.9655 111.2 10000.0 120.8 2413.7931 121.2 2413.7931 122.9 10345.0 123.2 10345.0 127.1 42414.0 134.9 2413.7931 137.0 2068.9655 138.9 6206.8966 140.9 26897.0 149.1 23793.0 154.8 36207.0 157.1 9655.1724 159.0 2068.9655 161.1 7586.2069 166.8 15517.0 170.9 7586.2069 177.1 18966.0 179.1 5862.069 183.3 2068.9655 185.0 155860.0 187.1 2413.7931 189.1 4137.931 190.0 8965.5172 192.7 7586.2069 193.1 7931.0345 200.9 7586.2069 206.9 8620.6897 208.6 2068.9655 208.8 4482.7586 209.1 2758.6207 210.9 3103.4483 216.6 2413.7931 216.9 6206.8966 219.0 2068.9655 219.5 2413.7931 221.2 2068.9655 230.7 4482.7586 230.9 5862.069 231.2 2068.9655 244.8 2068.9655 246.9 2068.9655 248.6 2068.9655 248.9 2413.7931 251.0 2758.6207 252.9 7931.0345 255.3 21724.0 267.2 5172.4138 270.9 2068.9655 271.3 2413.7931 272.9 14483.0 274.9 8965.5172 275.9 2068.9655 291.0 3448.2759 291.3 2413.7931 295.1 9310.3448 299.3 16552.0 303.2 2413.7931 307.1 2758.6207 314.9 7931.0345 317.4 55172.0 335.3 206210.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000163 PEPMASS=315.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=threo-9,10-Dihydroxystearic acid (LMFA01050527) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 INCHIAUX=VACHUYIREGFMSP-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000163 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000163 SCANS=1152 57.6 4250.0 57.7917 7000.0 58.9811 73500.0 68.8421 9750.0 112.921 27250.0 116.95 13750.0 125.0379 22500.0 127.0288 116250.0 136.8706 6000.0 138.805 20500.0 141.0749 175500.0 143.0646 79250.0 152.7 3250.0 152.9812 3500.0 154.9952 86000.0 156.9946 110500.0 158.7462 9500.0 168.9667 19000.0 171.0572 222250.0 172.9731 29250.0 179.0818 12250.0 186.7688 9750.0 188.8441 31250.0 190.8647 18250.0 198.98 12250.0 201.0624 99000.0 206.8786 6750.0 207.1 3750.0 210.8522 18000.0 214.925 10500.0 216.9645 14750.0 227.1867 14750.0 228.9075 24250.0 233.2 3250.0 234.9267 24000.0 239.0843 21250.0 247.06 9000.0 251.1111 19750.0 253.1781 13750.0 255.1367 47000.0 267.0 50750.0 269.1267 17000.0 275.1222 11250.0 279.2115 123500.0 283.2 2500.0 295.1385 73750.0 297.2062 590250.0 311.2477 14250.0 313.2103 289750.0 315.2417 1561500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000164 PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-DiHETrE (LMFA03050006) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10- INCHIAUX=DCJBINATHQHPKO-TYAUOURKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000164 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000164 SCANS=1154 72.9 4838.7097 73.1 5161.2903 111.3 6774.1935 113.0 10000.0 122.7 7096.7742 123.1 7419.3548 126.9 35484.0 138.7 4193.5484 139.1 5483.871 141.1 18387.0 151.1 8387.0968 155.3 17419.0 157.0 6129.0323 161.0 4193.5484 162.9 3548.3871 163.3 3225.8065 167.0 11290.0 172.8 2903.2258 179.0 8064.5161 180.7 5161.2903 181.3 4516.129 185.0 84194.0 191.0 3870.9677 194.9 5483.871 201.2 6129.0323 203.1 3548.3871 209.1 13548.0 232.9 7419.3548 249.0 3870.9677 253.1 2903.2258 254.9 21290.0 256.6 3548.3871 257.2 17419.0 268.9 3870.9677 273.1 2903.2258 275.3 11290.0 277.0 8064.5161 291.3 3870.9677 297.1 6774.1935 301.2 21935.0 317.0 13226.0 319.3 68065.0 337.2 276130.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000165 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-epi-8-F3t-IsoP (LMFA03110359) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m1/s1 INCHIAUX=KNYRCWXIALLYKC-VFLINEEXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000165 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000165 SCANS=1155 110.0 3103.4483 110.2 2758.6207 111.1 3103.4483 127.2 13448.0 155.1 16897.0 158.9 4827.5862 159.2 4827.5862 159.4 5862.069 160.7 3103.4483 161.3 3103.4483 171.1 3103.4483 177.0 6896.5517 179.1 9655.1724 192.9 20690.0 195.2 2758.6207 205.3 3103.4483 208.8 12414.0 217.1 7241.3793 226.9 3793.1034 244.9 3793.1034 245.3 3448.2759 247.2 3103.4483 248.9 3103.4483 253.1 10345.0 261.1 9655.1724 268.8 6206.8966 269.0 7241.3793 269.2 5517.2414 271.1 16207.0 279.2 2758.6207 287.3 4482.7586 289.3 23103.0 290.9 6551.7241 297.4 19310.0 306.9 51034.0 314.6 6206.8966 315.3 30000.0 333.3 56552.0 351.2 245520.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000166 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-F3t-IsoP (LMFA03110355) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=KNYRCWXIALLYKC-FDZRAGPDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000166 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000166 SCANS=1156 110.0 3103.4483 110.9 2758.6207 116.7 3448.2759 127.2 13103.0 155.0 26897.0 159.1 9655.1724 161.0 3103.4483 177.2 7586.2069 178.5 3448.2759 179.1 7931.0345 193.0 17931.0 209.1 14483.0 217.2 5862.069 217.4 5172.4138 226.8 4482.7586 227.1 3448.2759 245.4 5172.4138 246.9 2758.6207 253.2 15172.0 261.0 10000.0 261.2 5517.2414 262.8 2758.6207 268.9 7931.0345 271.3 12069.0 279.1 3103.4483 286.8 3103.4483 287.2 3793.1034 289.2 20345.0 291.1 7586.2069 297.4 30000.0 306.9 48621.0 315.3 23448.0 333.3 62759.0 351.2 267240.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000167 PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HDoHE (LMFA04000026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ INCHIAUX=ZHBVYDMSPDDAKE-VTIZNUJUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000167 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000167 SCANS=1157 66.8 2608.6957 67.2 3913.0435 68.9 3913.0435 69.2 3043.4783 70.7 1304.3478 71.2 1304.3478 81.1 11304.0 92.7 2608.6957 93.3 2173.913 95.1 10870.0 98.8 1304.3478 107.1 6956.5217 109.0 97391.0 111.2 2173.913 112.8 2608.6957 113.3 1739.1304 116.7 1304.3478 117.1 2608.6957 118.8 2173.913 119.1 1304.3478 120.9 2608.6957 121.3 2173.913 123.0 2608.6957 123.3 1739.1304 125.1 2608.6957 130.9 1304.3478 133.1 1739.1304 133.4 2173.913 135.1 33913.0 136.6 1304.3478 136.9 1304.3478 146.9 1304.3478 147.2 1304.3478 148.8 7826.087 152.7 3478.2609 152.9 5652.1739 153.2 6521.7391 160.8 3478.2609 163.0 2608.6957 163.2 1739.1304 172.9 1304.3478 173.1 1739.1304 174.9 3478.2609 175.2 1304.3478 176.8 1304.3478 178.4 1304.3478 178.6 1304.3478 178.8 3043.4783 179.2 3478.2609 180.8 2173.913 187.0 2608.6957 187.3 3043.4783 189.3 120870.0 193.1 2608.6957 194.6 1304.3478 195.1 1304.3478 200.7 6086.9565 201.2 6086.9565 206.9 1304.3478 213.2 1739.1304 214.9 1739.1304 216.8 5217.3913 217.4 1739.1304 218.9 1304.3478 219.2 1739.1304 229.1 1304.3478 236.7 1739.1304 237.2 1739.1304 238.6 3478.2609 239.1 2173.913 243.1 8695.6522 244.8 1304.3478 254.6 2173.913 254.8 1739.1304 256.8 2173.913 257.1 2173.913 258.6 2173.913 259.0 1304.3478 260.7 6086.9565 262.7 1739.1304 263.1 1304.3478 270.8 1304.3478 273.0 1304.3478 274.8 1739.1304 275.1 2173.913 276.8 1304.3478 278.8 1304.3478 279.1 2608.6957 281.0 6956.5217 282.6 9565.2174 283.0 10870.0 285.1 1739.1304 294.5 1739.1304 294.7 1739.1304 295.1 2173.913 298.6 1739.1304 299.2 6521.7391 303.2 13478.0 308.0 1304.3478 314.9 2173.913 315.2 1304.3478 322.7 12609.0 325.3 1304.3478 327.7 2173.913 342.9 18261.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000168 PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HEPE (LMFA03070028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ INCHIAUX=WLOUCHKFBGGNEB-GXIKJMEPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000168 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000168 SCANS=1158 59.0 12069.0 93.3 2068.9655 106.9 3793.1034 107.2 2068.9655 108.7 4482.7586 109.0 5172.4138 109.2 5517.2414 111.1 7931.0345 113.0 2413.7931 117.0 2068.9655 117.2 2068.9655 121.2 4137.931 122.9 2413.7931 123.3 3103.4483 125.3 2068.9655 127.2 29310.0 130.9 2758.6207 131.1 3448.2759 132.8 3448.2759 133.3 2758.6207 135.0 4482.7586 135.3 3793.1034 137.2 3103.4483 141.2 15517.0 142.6 2068.9655 146.8 2413.7931 146.8 2413.7931 149.2 10690.0 155.1 172760.0 159.0 5172.4138 161.2 85172.0 163.3 11034.0 168.8 3448.2759 169.0 3448.2759 169.3 2413.7931 171.2 2758.6207 173.1 2413.7931 174.5 2758.6207 174.8 4827.5862 175.2 5517.2414 175.8 3793.1034 179.0 2068.9655 181.2 3103.4483 189.2 6551.7241 190.2 10000.0 191.0 8965.5172 192.9 2413.7931 196.8 3103.4483 200.9 22759.0 205.2 2068.9655 208.8 3793.1034 210.9 2068.9655 212.6 4137.931 213.1 6206.8966 215.0 2758.6207 216.8 3448.2759 219.0 3103.4483 219.2 3448.2759 219.4 2758.6207 220.8 4137.931 221.0 3793.1034 221.4 2758.6207 228.9 3793.1034 230.8 2758.6207 232.8 4827.5862 235.0 44138.0 239.0 2758.6207 248.4 2758.6207 248.9 2068.9655 249.1 2758.6207 253.0 3103.4483 255.3 91724.0 256.9 8275.8621 266.6 2413.7931 269.1 2068.9655 273.4 15517.0 276.6 7241.3793 289.1 3793.1034 296.6 4827.5862 296.9 11724.0 299.2 34483.0 317.1 52069.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000169 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MKYUCBXUUSZMQB-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000169 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000169 SCANS=1159 171.0526 525000.0 182.9794 290000.0 184.8485 150000.0 209.049 222500.0 211.1187 3460000.0 220.9634 627500.0 229.0679 3075000.0 239.1111 502500.0 291.1529 435000.0 327.1652 435000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016A PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10,13-TriHOME(11) (LMFA02000168) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ INCHIAUX=NTVFQBIHLSPEGQ-BUHFOSPRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016A SCANS=1160 138.745 27500.0 139.1667 73750.0 157.0827 197500.0 171.0453 2297500.0 211.1294 130000.0 228.9746 238750.0 269.0118 82500.0 293.1672 593750.0 309.074 95000.0 311.1687 362500.0 329.1543 11840000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016B PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-HETE (LMFA03060086) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ INCHIAUX=NLUNAYAEIJYXRB-HEJOTXCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016B SCANS=1161 58.9534 42083.0 111.0771 63333.0 117.145 8333.3333 126.9811 261250.0 137.0133 44583.0 140.9122 78333.0 150.9673 60833.0 154.9855 3475800.0 163.0928 1402500.0 165.049 32917.0 168.8643 14167.0 177.1837 50000.0 191.0939 41667.0 192.0662 71250.0 192.9 22917.0 193.172 36250.0 194.8105 22917.0 203.1171 357080.0 214.8763 59167.0 219.3143 21250.0 221.0673 33750.0 229.1833 15833.0 231.0333 9583.3333 233.0032 34167.0 236.9055 241670.0 238.925 17500.0 254.94 31667.0 257.179 1691200.0 259.0448 40000.0 271.0133 37917.0 275.1576 243330.0 278.944 110830.0 291.2697 40000.0 299.014 110000.0 301.2161 1312900.0 319.1843 990420.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016C PEPMASS=321.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-HETrE (LMFA03050030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C=C\C(O)CCCCCCC(=O)O INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ INCHIAUX=SKIQVURLERJJCK-SFULQBOPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016C SCANS=1162 141.2 13846.0 157.0 228080.0 163.0 108080.0 171.2 5384.6154 205.3 6923.0769 217.1 5769.2308 233.0 5000.0 237.0 5384.6154 238.9 12308.0 254.9 5000.0 259.3 37308.0 261.0 8461.5385 277.3 6153.8462 281.1 11538.0 285.2 5769.2308 300.8 11538.0 303.3 424620.0 321.2 154620.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016D PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGE1 (LMFA03110002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-JCPCGATGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016D SCANS=1163 113.1944 18421.0 176.8478 177370.0 194.8644 276320.0 209.0492 103680.0 210.8083 48947.0 217.0927 56316.0 219.1578 50000.0 221.0905 187370.0 222.96 51579.0 235.0607 3016300.0 248.9105 84211.0 270.959 228420.0 273.1496 737890.0 292.8691 714740.0 308.9291 101050.0 310.8576 276840.0 317.1599 6391600.0 335.2567 1246800.0 352.932 535790.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016E PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGE2 (LMFA03110003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-CLQOMRTCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016E SCANS=1164 174.0333 14545.0 175.059 150910.0 189.1372 1290000.0 192.8966 294550.0 195.1 7272.7273 205.925 14545.0 206.4 16364.0 207.0437 113640.0 208.784 55455.0 209.1 13636.0 217.076 99091.0 218.75 20909.0 220.8 7272.7273 221.1692 22727.0 226.7917 24545.0 227.1833 53636.0 233.0625 896360.0 235.1364 214550.0 247.0437 45455.0 267.1889 37273.0 269.08 67273.0 271.1423 4661800.0 289.1064 104550.0 290.7 20000.0 291.124 32727.0 297.07 38182.0 315.159 1941800.0 333.1769 1463600.0 351.1364 115450.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016F PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-EpODE (LMFA02000015) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C1/O[C@H]1CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b10-7-,16-13-/t17-/m0/s1 INCHIAUX=LVVCDOSOKGYQFY-KKJXIILJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016F SCANS=1165 121.0693 422500.0 170.9946 1188800.0 185.2833 23750.0 193.0227 72500.0 210.8333 72500.0 221.1375 60000.0 231.0537 102500.0 236.0071 91250.0 249.0629 152500.0 272.9833 155000.0 275.1192 1400000.0 293.0856 961250.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016G PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9(10)-EpOME (LMFA02000037) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- INCHIAUX=FBUKMFOXMZRGRB-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016G SCANS=1166 130.9208 320000.0 170.99 2221700.0 212.7889 128330.0 277.1772 3523300.0 295.2075 2238300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016H PEPMASS=297.2435 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-epoxystearic acid (LMFA02000326) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCC1OC1CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) INCHIAUX=IMYZYCNQZDBZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016H SCANS=1167 155.1 280000.0 171.0588 403330.0 279.1613 1033300.0 297.1424 4630000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016I PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10,13-TriHODE (LMFA02000483) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=ADHVWICOFLYDST-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016I SCANS=1168 84.984 396000.0 136.8983 338000.0 171.0149 4516000.0 200.8 116000.0 201.2857 226000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016J PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,12,13-TriHOME (LMFA02000014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MDIUMSLCYIJBQC-MVFSOIOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016J SCANS=1169 171.0849 261110.0 211.0805 2692200.0 229.0703 3918900.0 246.8333 56667.0 269.0462 84444.0 293.1725 406670.0 311.1492 520000.0 329.1934 13170000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016K PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 INCHIAUX=JHGVFGJXFVIYSM-BSHMHQBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016K SCANS=1170 171.0906 862500.0 201.0871 2063800.0 269.0 100000.0 275.1358 543750.0 293.1248 953750.0 309.0284 163750.0 311.1806 1112500.0 329.159 14045000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016L PEPMASS=296.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-Oxo-ODE-d3 (LMFA02000454) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])C(=O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D INCHIAUX=JHXAZBBVQSRKJR-POQBIENVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016L SCANS=1171 58.8 7500.0 100.0 2500.0 109.3 10000.0 110.2 5000.0 112.5 7500.0 113.02 110000.0 114.016 423330.0 114.9625 92500.0 115.5 12500.0 116.2 2500.0 116.8 5833.3333 126.9 5000.0 136.6 5000.0 137.0 5000.0 139.7 5000.0 140.3 17500.0 140.92 30833.0 141.2 5000.0 150.7 10000.0 153.2 5833.3333 153.95 7500.0 159.9 10000.0 167.9385 40833.0 168.9032 87500.0 169.4 25000.0 169.82 20000.0 171.1 14167.0 178.8 10000.0 179.1 7500.0 179.5 7500.0 180.0692 45833.0 181.1407 161670.0 181.725 2500.0 181.9 16667.0 182.4 7500.0 195.4 8333.3333 196.925 16667.0 197.8278 152500.0 198.1517 287500.0 208.0 5000.0 214.9 60833.0 215.2 53333.0 216.7 5000.0 224.1 3333.3333 235.7 5000.0 237.8 5000.0 252.2727 147500.0 264.3 3333.3333 295.9293 118330.0 296.2039 180830.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016M PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-9-HEPE (LMFA03070029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+ INCHIAUX=OXOPDAZWPWFJEW-IMCWFPBLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016M SCANS=1172 57.1 2333.3333 59.1 10000.0 66.8 3000.0 67.2 2666.6667 68.9 29667.0 71.0 1333.3333 84.7 1333.3333 85.1 1666.6667 85.3 2000.0 92.7 2666.6667 92.9 3000.0 93.3 2000.0 95.0 12000.0 105.4 1333.3333 107.0 3000.0 108.8 1333.3333 109.0 2666.6667 110.9 2000.0 113.1 1333.3333 116.8 2333.3333 120.9 9666.6667 123.1 48667.0 124.8 2000.0 125.3 2000.0 131.1 2333.3333 133.1 1333.3333 135.3 5666.6667 137.0 1666.6667 138.9 29000.0 140.8 16333.0 142.8 3000.0 143.3 2333.3333 146.6 1333.3333 147.0 2333.3333 149.1 87333.0 151.3 1333.3333 154.7 2333.3333 155.1 2000.0 158.4 1333.3333 159.1 6000.0 161.0 2333.3333 163.1 3333.3333 165.2 1333.3333 167.2 109330.0 167.7 13000.0 168.2 13333.0 169.0 2666.6667 172.7 1333.3333 173.2 2333.3333 174.8 5333.3333 175.6 4333.3333 176.0 3333.3333 177.2 26667.0 180.6 1333.3333 180.8 1666.6667 182.9 4666.6667 184.7 1333.3333 187.0 1333.3333 188.9 1666.6667 189.4 2333.3333 190.9 10333.0 192.9 3333.3333 195.2 4000.0 199.2 1666.6667 199.7 1666.6667 200.0 1333.3333 200.2 1333.3333 201.1 13667.0 203.0 1333.3333 205.1 1333.3333 207.0 1333.3333 208.7 3000.0 209.1 1666.6667 209.3 1333.3333 210.8 2000.0 212.6 3666.6667 213.1 6000.0 214.5 1666.6667 214.9 2333.3333 215.1 3333.3333 215.3 1333.3333 216.7 2666.6667 217.1 3333.3333 219.4 10000.0 220.8 2000.0 221.2 2000.0 226.8 2000.0 227.0 4333.3333 228.7 1666.6667 229.2 2666.6667 231.0 2333.3333 232.7 3333.3333 233.2 3333.3333 235.0 44333.0 236.5 2000.0 236.7 1666.6667 236.7 1666.6667 239.0 1666.6667 244.8 2666.6667 245.0 3000.0 246.9 1333.3333 248.6 3333.3333 249.2 1666.6667 252.6 1333.3333 253.1 2666.6667 255.2 46667.0 257.1 9000.0 261.0 1666.6667 267.0 3000.0 267.2 1666.6667 268.8 1666.6667 269.1 2000.0 271.0 1333.3333 273.4 11000.0 277.2 10000.0 281.1 1333.3333 289.1 2333.3333 289.3 2666.6667 297.1 13000.0 298.6 2666.6667 299.3 11333.0 317.1 63667.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016N PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HETE (LMFA03060089) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CC(O)/C=C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+ INCHIAUX=KATOYYZUTNAWSA-OIZRIKEUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016N SCANS=1173 56.9 1600.0 58.8 8800.0 59.3 5200.0 66.8 1200.0 68.9 16000.0 71.2 1200.0 72.8 1200.0 84.7 1200.0 92.9 2400.0 93.3 3200.0 94.8 3200.0 107.0 1600.0 107.4 2000.0 112.6 2000.0 112.6 2000.0 113.3 1600.0 116.7 1600.0 117.1 1200.0 118.6 1600.0 121.3 1200.0 123.0 28000.0 127.1 6400.0 130.7 1200.0 131.0 1200.0 137.0 2400.0 138.8 16400.0 140.9 12400.0 142.6 1600.0 142.9 2000.0 143.1 1200.0 147.0 1200.0 148.8 5200.0 151.3 50000.0 154.7 3200.0 155.2 3200.0 160.7 4400.0 161.2 4800.0 162.7 2400.0 163.3 2400.0 164.9 2400.0 165.2 1600.0 167.1 77600.0 167.8 14000.0 168.1 13600.0 168.7 1600.0 170.7 1600.0 171.0 1200.0 171.2 2000.0 174.5 1200.0 175.1 1200.0 177.1 4400.0 177.9 2800.0 178.2 2000.0 179.0 46400.0 180.8 1600.0 182.5 2000.0 182.7 2400.0 183.1 2000.0 183.3 1200.0 186.7 1600.0 187.2 1200.0 190.8 2000.0 192.0 1600.0 192.5 3200.0 193.0 10400.0 194.6 2400.0 194.9 2400.0 195.3 2800.0 197.3 1200.0 199.0 2000.0 200.1 1600.0 200.3 1200.0 202.9 8000.0 203.4 9200.0 204.8 2000.0 205.3 1200.0 206.7 1600.0 207.0 3600.0 207.7 1200.0 209.8 2000.0 210.9 1600.0 214.9 8800.0 216.1 1200.0 216.7 1200.0 217.3 1200.0 218.9 2400.0 219.1 2400.0 221.1 7200.0 222.9 1200.0 223.3 1200.0 229.1 4800.0 230.7 2400.0 231.0 2800.0 232.7 4000.0 233.4 1200.0 235.3 3600.0 236.2 1600.0 237.0 36800.0 238.0 1200.0 238.5 2000.0 238.8 6000.0 239.2 2800.0 247.2 1200.0 248.9 1200.0 249.2 1600.0 250.6 1600.0 250.8 2800.0 251.2 4000.0 252.8 1200.0 254.6 2000.0 254.8 3600.0 255.3 2400.0 257.3 37600.0 258.7 6400.0 259.1 7600.0 260.7 1200.0 267.0 1600.0 270.9 3200.0 271.1 3200.0 274.5 1200.0 275.1 10000.0 279.2 14000.0 283.3 1200.0 283.5 1200.0 288.6 1200.0 289.2 1200.0 290.7 2000.0 291.0 2800.0 299.2 16000.0 301.3 23200.0 303.6 1200.0 319.1 82000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016O PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-HODE (LMFA02000151) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ INCHIAUX=NPDSHTNEKLQQIJ-ZJHFMPGASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016O SCANS=1174 171.0588 1793800.0 277.1755 5406300.0 295.2151 4597500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016P PEPMASS=307.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-L1-PhytoP (LMFA02030005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC1=C(/C=C/[C@@H](O)CCCCCCCC(=O)O)CCC1=O INCHI=InChI=1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 INCHIAUX=KXMANOZDITZERP-PABFRNLHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016P SCANS=1175 185.0287 1331700.0 197.046 306670.0 221.1161 160000.0 289.1358 478330.0 307.1913 2478300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016Q PEPMASS=291.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9-KOT (LMFA02000371) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+ INCHIAUX=ACHDMUPTZYZIGR-CUHSZNQNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016Q SCANS=1176 59.1 2500.0 102.7 2500.0 112.6 5625.0 113.0583 18750.0 120.8929 23125.0 121.2312 6875.0 124.7429 11250.0 125.1 26875.0 127.1 2500.0 130.9333 2500.0 132.4 5625.0 132.6 13750.0 132.8706 33125.0 133.8 3125.0 140.5 2500.0 140.7167 4375.0 141.1643 11250.0 146.6 2500.0 146.9455 8750.0 156.7 2500.0 165.0 4375.0 169.0 3750.0 175.25 2500.0 185.0232 246880.0 187.0541 46250.0 192.7125 20625.0 193.1 6875.0 197.16 60625.0 199.0 4375.0 203.0 5625.0 204.7571 21250.0 207.0174 28125.0 207.2643 35625.0 208.5 5625.0 208.9735 60000.0 211.0571 34375.0 212.7 2500.0 212.9 2500.0 214.5 3750.0 214.9786 10625.0 219.1571 10625.0 222.7 8750.0 222.9437 21875.0 227.0167 10625.0 230.8933 92500.0 233.6 3125.0 234.1286 6875.0 240.9 3125.0 241.2 3125.0 242.9412 20625.0 247.1476 87500.0 248.9 2500.0 249.3167 3125.0 250.9842 47500.0 258.8333 3125.0 262.7 3750.0 263.0 10625.0 263.2 3125.0 271.0906 108130.0 273.0227 45625.0 291.1518 1486900.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016R PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=C21-15-F2t-IsoP (LMFA03110365) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C21H36O5/c1-2-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26/h5,8,13-14,16-20,22-24H,2-4,6-7,9-12,15H2,1H3,(H,25,26)/b8-5-,14-13+/t16-,17-,18+,19-,20+/m0/s1 INCHIAUX=DCUNJBXEOMAGOW-UOPBBOGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016R SCANS=1177 110.6 6666.6667 113.1 16667.0 140.9 6666.6667 147.1 6666.6667 164.7 6666.6667 165.0 23333.0 170.7833 50000.0 171.1 10000.0 171.4 10000.0 173.275 10000.0 176.7 6666.6667 178.975 13333.0 179.3 10000.0 180.8556 63333.0 190.75 33333.0 191.1125 33333.0 192.5 13333.0 192.884 130000.0 193.3 13333.0 195.2 10000.0 199.2 13333.0 202.5 20000.0 202.71 30000.0 202.9 46667.0 203.2267 130000.0 204.4 6666.6667 207.065 143330.0 209.1 280000.0 209.6 10000.0 215.0 10000.0 215.2 6666.6667 215.4 10000.0 216.9333 86667.0 219.1 23333.0 219.3 16667.0 221.1 23333.0 221.3 6666.6667 222.4 23333.0 224.7 10000.0 225.2 50000.0 225.4 13333.0 230.9 10000.0 232.9 20000.0 233.1 10000.0 234.7 53333.0 235.15 140000.0 241.0 6666.6667 242.7167 26667.0 243.0833 23333.0 243.3333 13333.0 244.5 6666.6667 248.9 10000.0 249.2 13333.0 251.0 6666.6667 253.0 16667.0 260.7 30000.0 261.1233 353330.0 263.0 26667.0 264.8 6666.6667 268.8 16667.0 269.2429 56667.0 269.5 10000.0 277.2833 196670.0 279.0 13333.0 279.2 16667.0 286.6 10000.0 287.1818 110000.0 292.5 6666.6667 295.0 10000.0 295.275 10000.0 303.025 16667.0 305.1683 360000.0 313.0167 26667.0 313.3 10000.0 313.6 10000.0 323.2571 123330.0 330.6 6666.6667 331.0 16667.0 331.4 13333.0 348.9 6666.6667 367.075 33333.0 367.4 10000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016S PEPMASS=348.3075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)11,12-DiHETrE-d11 (LMFA03050033) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\CC(O)C(O)C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=LRPPQRCHCPFBPE-KPONSFRYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016S SCANS=1178 167.0593 1370000.0 179.0 23333.0 179.2 16667.0 180.1 356670.0 181.2 20000.0 197.1296 226670.0 207.0 16667.0 208.0222 50000.0 225.27 50000.0 286.3 20000.0 329.8 40000.0 330.3 40000.0 330.5 20000.0 348.2433 306670.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016T PEPMASS=330.2969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)14,15-EpETrE-d11 (LMFA03080028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i1D3,2D2,3D2,12D2,15D2 INCHIAUX=JBSCUHKPLGKXKH-LNTVGFLJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016T SCANS=1179 58.9 7500.0 108.9 30000.0 121.07 115000.0 121.6 90000.0 121.8 132500.0 122.1389 295000.0 123.1 22500.0 123.3625 17500.0 124.1471 72500.0 132.9 15000.0 133.1 10000.0 147.3 10000.0 149.3 12500.0 150.3 12500.0 150.5 15000.0 161.1 7500.0 162.3 10000.0 162.7 17500.0 165.8 12500.0 166.175 7500.0 173.9 7500.0 175.1182 435000.0 176.0 12500.0 177.0 7500.0 188.4 12500.0 189.125 15000.0 193.1 15000.0 193.2667 25000.0 193.5 30000.0 200.45 20000.0 204.9 30000.0 205.1 15000.0 206.1625 20000.0 208.1333 45000.0 213.1 12500.0 213.5 12500.0 214.3111 105000.0 217.0 7500.0 219.0905 547500.0 221.675 35000.0 222.2222 25000.0 222.6 7500.0 240.325 12500.0 240.6 10000.0 267.0 40000.0 267.4 17500.0 267.6 15000.0 268.2762 407500.0 286.0 15000.0 286.32 20000.0 286.5 17500.0 291.0 12500.0 291.2 7500.0 310.1 7500.0 310.7 7500.0 311.1 10000.0 311.3 12500.0 312.1882 127500.0 329.6 22500.0 330.3182 167500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016U PEPMASS=330.2969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=DBWQSCSXHFNTMO-BCEMLEMNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016U SCANS=1180 69.0226 193330.0 93.15 13333.0 98.5 13333.0 98.8 6666.6667 106.7 6666.6667 110.9 10000.0 122.0326 286670.0 123.0148 370000.0 126.8176 126670.0 127.3 263330.0 137.3 10000.0 138.1 16667.0 138.3 13333.0 139.0667 126670.0 147.9 13333.0 148.8 10000.0 149.1 6666.6667 154.9145 386670.0 161.8 36667.0 162.1625 173330.0 162.4 36667.0 165.9 20000.0 166.2 10000.0 166.9603 596670.0 167.9 16667.0 168.2 20000.0 174.068 286670.0 190.0105 276670.0 202.2 13333.0 202.55 13333.0 202.9 16667.0 203.4 10000.0 204.2 6666.6667 206.5 13333.0 211.0 6666.6667 213.8 73333.0 214.1 26667.0 214.3 33333.0 226.7 10000.0 231.9 13333.0 232.2167 16667.0 240.4 26667.0 248.4 6666.6667 260.4 10000.0 266.7 6666.6667 268.2118 210000.0 270.1 6666.6667 271.2 6666.6667 285.8 10000.0 286.3 20000.0 286.5 10000.0 286.7 10000.0 290.0 10000.0 290.6 6666.6667 291.0 13333.0 301.7 6666.6667 312.2 16667.0 312.4 13333.0 312.6 13333.0 329.7 10000.0 330.28 56667.0 330.7 23333.0 331.2 13333.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016V PEPMASS=364.3024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF2alpha-VI-d11 (LMFA03110364) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O 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238.9 2857.1429 239.975 5714.2857 240.2 6233.7662 240.4 5714.2857 255.9 2857.1429 256.2 1948.0519 256.4 1948.0519 257.6 4285.7143 258.2519 154550.0 260.4 5714.2857 261.2 1948.0519 262.9 5714.2857 265.6 5714.2857 265.9 7662.3377 266.1 11429.0 266.3702 27662.0 274.2115 99610.0 276.3 2857.1429 281.0 1428.5714 282.7 1948.0519 283.1 3376.6234 284.3504 214940.0 290.3 2857.1429 292.15 4285.7143 292.55 4285.7143 300.2286 25195.0 300.9 2857.1429 301.7 16623.0 302.1412 230000.0 304.0 2857.1429 304.6 4805.1948 305.9 1948.0519 307.9 2857.1429 308.9 1948.0519 309.5 5714.2857 309.9 5714.2857 310.2 11429.0 310.4357 14286.0 320.1989 454810.0 328.1545 139220.0 346.26 97143.0 364.2404 117270.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016W PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25,33,45 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S,6R-EpETrE (LMFA03080017) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C/C=C\C[C@H]1O[C@H]1CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-/t18-,19+/m1/s1 INCHIAUX=VBQNSZQZRAGRIX-GSKBNKFLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016W SCANS=1183 50.02897813 200.9826202393 50.22848254 211.1529846191 52.02992321 209.4451904297 53.24550478 207.6902770996 54.0245563 171.3703155518 55.00177844 231.8219604492 55.09672785 216.3984222412 55.2014137 178.6622009277 56.92810946 187.4579925537 57.03465688 215.063949585 57.30197631 187.2621307373 59.01393484 2181.2841796875 59.22248615 186.5497283936 59.49119853 172.3092193604 61.24884486 212.1119842529 61.38459067 196.4893035889 62.34263828 181.5076599121 62.5972945 186.0593566895 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200.610824585 108.6107396 186.005065918 110.3601834 189.0804443359 115.0405844 513.3648071289 127.0401088 228.3557739258 134.9475654 242.2700195313 136.8948792 5202.435546875 137.1333079 568.8623046875 137.8926381 2632.6574707031 138.9316445 180.6981506348 139.4263001 197.0782928467 139.90837 4871.9912109375 141.8733324 201.9410858154 142.9444798 198.8009338379 144.7885139 187.6468048096 148.554291 197.4107055664 152.002003 198.4766998291 155.2876384 196.6443328857 156.3431806 258.8123168945 163.1493721 449.7503662109 163.663078 241.4369049072 170.6391218 233.2401580811 180.4293018 211.3456115723 181.0007388 177.0279846191 181.4462136 184.4578704834 183.8982336 2390.2397460938 184.2643537 182.8551025391 187.0477383 192.5675201416 191.1809241 2743.3212890625 193.9387554 190.4961242676 195.451668 222.0046844482 203.1812446 197.2166442871 205.1553239 197.0866394043 206.9133767 225.8148651123 213.8257678 200.9197692871 217.2255457 227.2205352783 220.471535 194.057434082 230.1156507 255.6337432861 232.5421502 217.0344696045 233.6030692 186.984954834 240.212929 212.0067443848 240.9347451 200.6801147461 245.2172615 192.1528167725 274.3156788 254.0478820801 285.8792931 183.0999298096 301.2172832 408.4952697754 301.7571548 219.0612487793 318.0419207 192.4618682861 319.2290104 2547.876953125 335.0073724 212.42628479 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016X PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCCCCC(=O)O)=C(\[2H])CC1([2H])OC1([2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D INCHIAUX=CCPPLLJZDQAOHD-LZHWIENRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016X SCANS=1184 83.0 1500.0 96.7 2500.0 98.6 2500.0 100.2 3750.0 101.1 1500.0 112.5 4250.0 113.2 3750.0 113.7 6250.0 113.9 5000.0 114.1818 11250.0 114.9 9750.0 116.6682 5250.0 119.1 1500.0 130.5 5250.0 131.0 5250.0 134.85 1250.0 152.4 2500.0 154.6 2750.0 163.1 2500.0 167.1 2500.0 168.3 2500.0 171.1 4250.0 172.0 5000.0 172.5 23000.0 180.0 38750.0 181.2 2750.0 181.8692 33750.0 182.4654 12750.0 182.9 9000.0 183.2 29750.0 183.4 7500.0 183.7 5250.0 183.9 15000.0 184.3 14000.0 185.1415 430750.0 185.9571 32750.0 186.4 7500.0 186.6046 5250.0 187.0 1250.0 192.9 2500.0 195.0 6000.0 195.3 3000.0 196.6865 17750.0 197.1693 78500.0 198.075 3376500.0 198.8232 21500.0 199.1938 56000.0 200.8 8750.0 201.2 6500.0 204.7 7500.0 205.3 1750.0 208.1 5000.0 208.9 2500.0 209.3 2500.0 212.7 3000.0 214.2 1250.0 214.4 1250.0 214.6 4000.0 215.2 13250.0 219.0306 6250.0 222.7 2750.0 223.3 2750.0 233.2 1500.0 234.9 1250.0 235.2 4250.0 236.0 3750.0 236.5 8750.0 236.9 8750.0 237.2574 15500.0 238.6 8500.0 239.4167 1500.0 248.5 3750.0 248.7 1750.0 251.9 3750.0 252.3 2500.0 253.4 5000.0 254.9 4500.0 255.2444 5750.0 255.5364 2500.0 258.6 6000.0 259.4 3750.0 260.3 2500.0 262.9667 19000.0 263.4 2500.0 264.3 2500.0 267.2 2750.0 271.1 4750.0 271.5 2750.0 278.9 10500.0 279.2087 39000.0 280.0 214000.0 280.4588 480500.0 281.1903 1291300.0 283.2 1750.0 295.9 7500.0 296.2 10000.0 296.4 2500.0 297.3 3750.0 299.2133 1147300.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016Y PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13S-HODE-(d4) (LMFA02000236) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/i7D,9D,15D,17D INCHIAUX=HNICUWMFWZBIFP-QEYKCUBVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016Y SCANS=1185 59.3143 3000.0 113.2 3750.0 116.7 2750.0 140.5 3500.0 141.2 5500.0 155.8 2500.0 156.5 5500.0 157.0091 4000.0 166.6 1500.0 170.8 3500.0 171.7 8000.0 172.4 28250.0 175.0 36000.0 175.2 8750.0 179.6 2500.0 180.1 3750.0 182.4 8000.0 182.9 8250.0 183.1 3000.0 183.4 9000.0 183.8 3750.0 184.1 3750.0 184.45 5000.0 190.1 2750.0 192.9 3750.0 194.7 3750.0 195.2 5250.0 196.9 4750.0 198.1014 2013000.0 199.1697 10250.0 204.6 2750.0 207.1 1250.0 210.9 500.0 214.4 1750.0 214.7 4500.0 217.1 32250.0 217.5 7250.0 218.2 2750.0 218.6 5250.0 219.4 2500.0 221.2 2500.0 223.4 2500.0 224.3 1250.0 231.3 3000.0 233.0 3000.0 234.9 2000.0 235.2 1500.0 236.0 10000.0 236.9 6500.0 237.425 7500.0 248.8 3000.0 251.2 5500.0 254.7 7750.0 254.9 8750.0 255.2676 29000.0 259.1 5000.0 262.2 6250.0 263.8 5250.0 267.2 5250.0 278.9 4500.0 280.2019 530000.0 281.2326 1434300.0 282.7 1500.0 282.9 1500.0 295.9 2500.0 296.225 6250.0 296.5 2500.0 299.2406 2024500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000016Z PEPMASS=357.2585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha-d4 (LMFA03110353) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-FLRLWOSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000016Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000016Z SCANS=1186 87.3 6666.6667 94.9 6666.6667 111.7 6666.6667 112.2 20000.0 112.8 13333.0 113.1 26667.0 137.9 6666.6667 138.5 6666.6667 139.4 10000.0 154.0 10000.0 154.8 16667.0 168.7 23333.0 169.2 70000.0 174.8 40000.0 175.2062 130000.0 175.9 16667.0 176.3 6666.6667 176.6 6666.6667 176.925 30000.0 183.1625 23333.0 185.0 20000.0 185.275 10000.0 189.2 6666.6667 193.6 6666.6667 193.9706 153330.0 194.63 40000.0 195.0222 133330.0 195.3692 50000.0 197.0605 300000.0 198.8 6666.6667 201.9 6666.6667 202.8 6666.6667 203.2 10000.0 208.9 16667.0 211.35 6666.6667 213.1105 403330.0 216.8 13333.0 219.4 6666.6667 219.8 13333.0 220.4 20000.0 221.1773 173330.0 222.9 6666.6667 223.225 16667.0 223.4 16667.0 225.2 16667.0 232.9 30000.0 233.325 10000.0 239.1063 146670.0 239.5 10000.0 246.8 10000.0 248.9 6666.6667 250.1 20000.0 251.2395 383330.0 257.8 16667.0 258.1667 20000.0 259.29 66667.0 265.1 6666.6667 266.2 6666.6667 266.8562 70000.0 267.348 93333.0 269.3 10000.0 276.4 13333.0 277.0308 93333.0 277.45 23333.0 285.35 23333.0 293.1 13333.0 294.0 23333.0 295.1203 433330.0 297.2 10000.0 302.9333 46667.0 303.3 23333.0 313.2474 173330.0 321.35 13333.0 356.9 43333.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000170 PEPMASS=317.2635 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-diHOME-(d4) (LMFA02000235) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D INCHIAUX=XEBKSQSGNGRGDW-LRVICGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000170 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000170 SCANS=1187 58.8 72500.0 171.8 45000.0 172.11 40000.0 175.7 20000.0 202.2118 62500.0 203.0634 1667500.0 204.05 52500.0 257.2 40000.0 280.4 20000.0 281.1258 120000.0 296.9875 22500.0 299.2333 70000.0 316.86 47500.0 317.2037 85000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000171 PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S-HODE-d4 (LMFA02000231) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCCCCC(=O)O)=C(\[2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/i6D,8D,14D,17D INCHIAUX=NPDSHTNEKLQQIJ-VKLCZNAWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000171 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000171 SCANS=1188 58.7 5857.1429 59.3 13000.0 112.6 1857.1429 113.4 1428.5714 115.1 5285.7143 116.8 7428.5714 126.1531 220860.0 142.8 6142.8571 143.4 4285.7143 155.0 4285.7143 155.2 4285.7143 156.4 1857.1429 166.6182 4714.2857 170.7 7142.8571 171.0113 14571.0 172.0461 3921700.0 173.3 31714.0 175.0 9571.4286 175.3 6142.8571 182.8 5714.2857 183.0 3714.2857 183.4 2857.1429 186.4 5714.2857 187.1 3857.1429 193.0 857.1429 197.1 5142.8571 198.1692 87571.0 200.0 1428.5714 204.6 1857.1429 206.1 3285.7143 208.9 6142.8571 210.9 4142.8571 215.9 3714.2857 217.5 11714.0 218.1 2285.7143 229.15 3714.2857 230.9 4714.2857 232.8 857.1429 235.9 7142.8571 236.4 7142.8571 237.2374 63714.0 237.6 2857.1429 238.8727 12857.0 253.0 1857.1429 254.6 3285.7143 255.1 6000.0 255.4 5714.2857 258.6 2714.2857 261.2 2857.1429 261.9 5714.2857 262.1286 10000.0 262.7167 7142.8571 263.0 21429.0 263.3 18429.0 263.5 4285.7143 266.8 1428.5714 270.8 5714.2857 271.45 7142.8571 277.2 2857.1429 278.3975 5571.4286 278.7 7428.5714 279.3 12143.0 280.273 1798100.0 281.2193 4990900.0 282.5 5714.2857 283.0 4142.8571 284.1 2857.1429 296.15 4285.7143 298.4 1857.1429 299.3486 1919700.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000172 PEPMASS=339.2479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4-d4 (LMFA03020030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C/C=C/[C@H](O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D INCHIAUX=VNYSSYRCGWBHLG-PHKHWAPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000172 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000172 SCANS=1189 129.79 32000.0 130.0882 42000.0 153.2 56000.0 180.6773 126000.0 181.1 66000.0 197.0395 1000000.0 278.7 100000.0 279.1263 214000.0 299.0 52000.0 339.2712 1706000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000173 PEPMASS=337.2322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB2-d4 (LMFA03010251) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\CC1=C(/C=C/[C@@H](O)CCCCC)CCC1=O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 INCHIAUX=PRFXRIUZNKLRHM-GKNRUGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000173 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000173 SCANS=1190 97.2 10000.0 109.7 10000.0 112.8312 173330.0 122.9 6666.6667 141.9 6666.6667 154.9 6666.6667 156.9 6666.6667 160.7 16667.0 161.1 10000.0 166.5 13333.0 166.8 6666.6667 167.1 13333.0 167.3 13333.0 175.1 6666.6667 176.8 6666.6667 179.0079 810000.0 186.8 13333.0 187.2333 13333.0 188.7 16667.0 189.2 20000.0 189.5 6666.6667 192.7222 36667.0 193.0 16667.0 193.3 30000.0 194.8214 396670.0 198.9 23333.0 200.8 13333.0 201.1 6666.6667 201.3 10000.0 203.0 10000.0 203.3 6666.6667 204.1714 106670.0 205.0 6666.6667 205.2 10000.0 205.7375 30000.0 206.2364 116670.0 208.0 6666.6667 210.8344 160000.0 211.1417 196670.0 211.3909 66667.0 213.0571 56667.0 216.6 10000.0 216.8 20000.0 219.2 6666.6667 220.6 10000.0 220.95 20000.0 221.2 10000.0 222.6 6666.6667 222.8375 26667.0 225.0286 26667.0 228.6667 20000.0 229.1 13333.0 230.7 10000.0 231.2 10000.0 232.6333 16667.0 233.1 13333.0 239.2528 520000.0 243.1 6666.6667 248.6 13333.0 249.1 13333.0 251.1 6666.6667 252.4 6666.6667 252.9 6666.6667 253.1 6666.6667 254.5 26667.0 254.9 113330.0 255.1 93333.0 255.3 23333.0 256.7571 50000.0 257.1 6666.6667 257.4 6666.6667 268.5 6666.6667 268.8 13333.0 273.0 6666.6667 274.98 56667.0 275.3 26667.0 276.8556 213330.0 293.0333 23333.0 293.6 6666.6667 297.0 6666.6667 297.2 10000.0 301.2 6666.6667 301.4 10000.0 317.0 10000.0 318.775 30000.0 319.1 36667.0 319.27 60000.0 337.2808 383330.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000174 PEPMASS=356.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4-d5 (LMFA03040013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])CCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 INCHIAUX=IXAQOQZEOGMIQS-YUMLLTTFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000174 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000174 SCANS=1191 58.7429 76667.0 59.1 16667.0 70.5 26667.0 82.6 6666.6667 93.1 6666.6667 94.8 10000.0 95.2 6666.6667 97.0 6666.6667 98.9 26667.0 99.1375 56667.0 104.225 10000.0 106.2 13333.0 113.0 6666.6667 115.0202 1760000.0 116.75 10000.0 117.2 16667.0 117.8 6666.6667 118.2 10000.0 120.9 6666.6667 132.95 30000.0 134.5 90000.0 134.7 46667.0 135.0684 323330.0 137.2 6666.6667 139.1 6666.6667 142.6 13333.0 142.9 76667.0 143.1 26667.0 143.5 16667.0 144.0583 96667.0 144.4 20000.0 144.8 6666.6667 145.3 6666.6667 156.3 6666.6667 156.8 6666.6667 157.1 13333.0 165.7 10000.0 167.85 16667.0 168.15 10000.0 168.6 10000.0 169.0 13333.0 175.6 10000.0 178.4 6666.6667 180.225 10000.0 189.2 20000.0 189.5 10000.0 193.1 6666.6667 194.0 16667.0 194.3 23333.0 197.9267 80000.0 198.8 16667.0 203.8 26667.0 204.45 10000.0 206.8 10000.0 214.5 10000.0 217.3 10000.0 218.8 13333.0 220.0 10000.0 222.1438 1093300.0 232.7 10000.0 240.1407 333330.0 270.9 6666.6667 271.3 6666.6667 274.65 13333.0 276.0667 13333.0 276.3833 16667.0 294.1 13333.0 294.65 6666.6667 296.0 16667.0 296.7 10000.0 312.0 6666.6667 END IONS BEGIN IONS TITLE=GNPS2LIB00000000175 PEPMASS=380.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D1-d5 (LMFA04030017) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 INCHIAUX=OIWTWACQMDFHJG-CLQVKFETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000175 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000175 SCANS=1192 96.6 7500.0 108.0 5000.0 121.15 5000.0 123.0 5000.0 135.0429 117500.0 140.9139 680000.0 145.0 5000.0 162.8 7500.0 163.325 17500.0 163.7 5000.0 163.9 5000.0 164.2 15000.0 193.9 5000.0 215.1 12500.0 215.5 5000.0 216.0 5000.0 217.0273 90000.0 217.9 7500.0 220.1442 542500.0 220.8 5000.0 221.7667 17500.0 222.3 12500.0 236.4 5000.0 237.8667 147500.0 238.22 52500.0 248.6 5000.0 278.7 10000.0 298.0 10000.0 318.3 5000.0 320.2 5000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000176 PEPMASS=380.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D2-d5 (LMFA04030020) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2 INCHIAUX=IKFAUGXNBOBQDM-XNSNRJMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000176 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000176 SCANS=1195 58.65 20000.0 58.9 16667.0 68.7667 66667.0 69.2 46667.0 82.7 23333.0 83.2 10000.0 93.1 13333.0 94.7 26667.0 95.1 16667.0 95.3 13333.0 96.8 20000.0 97.02 66667.0 106.7 10000.0 107.0 10000.0 107.3 6666.6667 107.9833 36667.0 108.6 16667.0 108.9545 43333.0 109.4 6666.6667 110.8 10000.0 111.0 10000.0 112.9189 363330.0 116.1 6666.6667 116.7 16667.0 116.9 10000.0 118.7692 126670.0 119.1 50000.0 121.05 36667.0 130.0 10000.0 132.6 10000.0 133.05 26667.0 133.8 6666.6667 134.7 43333.0 135.1 76667.0 135.3 33333.0 137.1 16667.0 141.0484 716670.0 144.3 6666.6667 144.7 6666.6667 146.0176 90000.0 146.8 13333.0 147.9 6666.6667 148.9 86667.0 149.3 16667.0 155.1 6666.6667 158.9 20000.0 159.26 36667.0 160.8 50000.0 161.2714 60000.0 161.85 10000.0 163.025 10000.0 163.2 20000.0 163.9 6666.6667 169.9 16667.0 170.7 13333.0 171.2 10000.0 171.5 6666.6667 172.8 16667.0 175.0123 1290000.0 176.6 13333.0 176.9 10000.0 179.0 6666.6667 179.2 6666.6667 179.6 13333.0 181.1 13333.0 182.6 16667.0 183.0 10000.0 184.8 6666.6667 187.1071 63333.0 188.8 16667.0 189.025 30000.0 194.1 10000.0 196.6 6666.6667 197.1 13333.0 197.4 10000.0 201.2 16667.0 202.1 26667.0 202.9 26667.0 203.1 16667.0 203.35 20000.0 203.9 23333.0 204.6 6666.6667 207.0 23333.0 214.5 6666.6667 214.9739 256670.0 216.4 10000.0 216.8833 103330.0 217.7 6666.6667 219.0 6666.6667 221.7 20000.0 233.2 10000.0 238.1 10000.0 246.2 6666.6667 247.0 13333.0 247.2 6666.6667 END IONS BEGIN IONS TITLE=GNPS2LIB00000000177 PEPMASS=325.2655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE-d6 (LMFA03060082) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)C([2H])([2H])C([2H])([2H])CCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 INCHIAUX=NNDIXBJHNLFJJP-KVJJYFOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000177 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000177 SCANS=1196 281.124 218000.0 295.0714 152000.0 307.2 152000.0 325.2166 2900000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000178 PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETE-d8 (LMFA03060081) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D INCHIAUX=ZNHVWPKMFKADKW-OPXGWVKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000178 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000178 SCANS=1197 110.9 23333.0 139.7 20000.0 139.9 16667.0 140.0875 40000.0 140.4 26667.0 142.3 20000.0 155.8 13333.0 168.0 33333.0 168.4 13333.0 168.9 30000.0 169.4 16667.0 182.7 13333.0 184.3527 1386700.0 184.8 13333.0 185.8 16667.0 186.2 13333.0 213.2 16667.0 213.9267 153330.0 214.3 60000.0 242.6 23333.0 264.0167 16667.0 264.3 66667.0 264.5 33333.0 264.7 23333.0 265.1984 306670.0 266.8 16667.0 282.8 13333.0 287.0 16667.0 308.2778 53333.0 308.9 53333.0 309.1667 90000.0 326.6 33333.0 327.0611 103330.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000179 PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HETE-d8 (LMFA03060080) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D INCHIAUX=JSFATNQSLKRBCI-JCAMWLGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000179 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000179 SCANS=1198 100.2 13333.0 125.9 16667.0 127.3 16667.0 154.2 13333.0 173.0 13333.0 182.0667 686670.0 210.1 50000.0 210.2833 66667.0 226.1627 976670.0 243.2 13333.0 263.9 46667.0 264.2 103330.0 264.7 20000.0 265.23 46667.0 265.4667 173330.0 266.6125 23333.0 266.9 16667.0 287.0 13333.0 307.0286 76667.0 308.105 116670.0 309.2259 360000.0 327.1091 336670.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017A PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S-HETE-d8 (LMFA03060005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D INCHIAUX=KGIJOOYOSFUGPC-IWMWOOIASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017A SCANS=1199 116.0125 1103300.0 156.0 13333.0 200.8 13333.0 209.2 80000.0 209.9727 110000.0 210.4333 40000.0 227.3 20000.0 246.9 16667.0 264.25 140000.0 265.2744 223330.0 267.3 16667.0 308.2 23333.0 309.1 76667.0 309.5 16667.0 327.0571 220000.0 327.3812 280000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017B PEPMASS=360.2742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2-d9 (LMFA03010256) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2 INCHIAUX=BHMBVRSPMRCCGG-UVUOTMQPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017B SCANS=1200 120.7 6666.6667 133.1 6666.6667 135.1 6666.6667 157.8 13333.0 158.0 20000.0 159.1 10000.0 160.9 10000.0 172.7 10000.0 173.0 6666.6667 173.2 10000.0 174.1 6666.6667 189.0222 656670.0 190.8 6666.6667 194.7 13333.0 196.8 6666.6667 200.6 6666.6667 200.9 6666.6667 201.1 10000.0 201.62 43333.0 202.0235 100000.0 212.1 30000.0 212.3 6666.6667 214.9 6666.6667 216.9389 376670.0 217.8 20000.0 218.3 20000.0 225.0 13333.0 232.6667 20000.0 233.2 76667.0 252.0 6666.6667 273.0 10000.0 276.9 6666.6667 280.2345 553330.0 280.8 6666.6667 324.5 6666.6667 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017C PEPMASS=360.2742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2-d9 (LMFA03010257) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i1D3,2D2,3D2,6D2 INCHIAUX=XEYBRNLFEZDVAW-GMIZMOFXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017C SCANS=1201 58.5 5000.0 67.0 7500.0 109.3 12500.0 121.9 7500.0 122.28 30000.0 134.7 7500.0 158.0 7500.0 158.6 7500.0 158.9 5000.0 160.9 5000.0 161.3 5000.0 162.725 15000.0 163.0 7500.0 163.3 10000.0 172.6 20000.0 172.9 10000.0 173.26 30000.0 173.7 5000.0 174.075 15000.0 175.0303 160000.0 176.3 7500.0 180.7 5000.0 181.1 5000.0 186.9 10000.0 187.2 5000.0 187.4 7500.0 188.4 5000.0 189.1141 615000.0 194.5 5000.0 196.6 5000.0 197.0 10000.0 197.2167 12500.0 198.6 5000.0 199.6 5000.0 200.8 15000.0 201.1 15000.0 201.8769 107500.0 202.8444 47500.0 206.8 7500.0 207.05 12500.0 212.9 7500.0 213.1 12500.0 213.4 5000.0 213.6 5000.0 215.1091 47500.0 216.9619 390000.0 218.1375 97500.0 218.7 12500.0 218.9 10000.0 225.6 10000.0 226.05 30000.0 226.5 45000.0 232.7 7500.0 232.9 5000.0 233.1 10000.0 234.9625 85000.0 235.2 20000.0 235.3778 20000.0 237.8 7500.0 238.0 5000.0 252.2 5000.0 252.6 7500.0 257.0 7500.0 278.6 7500.0 280.1858 655000.0 298.2 7500.0 324.1 20000.0 324.4 12500.0 324.6 5000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017D PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-16-epi-16-F1t-PhytoP (LMFA02030009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=RQXBHXSBLSHCPO-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017D SCANS=1202 223.4 12857.0 225.034 277140.0 232.9 25714.0 233.1188 20000.0 233.4389 15714.0 237.185 100000.0 242.8923 141430.0 247.16 74286.0 247.4083 15714.0 251.2385 170000.0 263.0583 70000.0 265.1375 612860.0 266.9143 92857.0 273.0333 137140.0 273.4 47143.0 283.152 1130000.0 291.1857 212860.0 306.98 17143.0 309.1667 100000.0 327.1676 340000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017E PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-9-epi-9-F1t-PhytoP (LMFA02030016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=GKBLNJXQDMHILB-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017E SCANS=1205 118.9139 91667.0 137.0724 100000.0 170.9623 625000.0 217.1 10000.0 235.1 15000.0 237.026 133330.0 242.5 28333.0 242.7 23333.0 243.0625 40000.0 244.9 10000.0 247.1 145000.0 263.0 50000.0 265.1821 716670.0 266.7191 73333.0 267.0444 101670.0 273.1586 538330.0 279.0 10000.0 283.1779 908330.0 290.6 26667.0 291.1608 281670.0 309.0737 173330.0 327.0972 265000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017F PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 - -30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-9-F1t-PhytoP (LMFA02030015) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@@H](/C=C/[C@H](O)CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=GKBLNJXQDMHILB-ZRMZGJFNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017F SCANS=1206 118.8923 156670.0 137.0 105000.0 137.3 30000.0 171.0478 1111700.0 237.1058 273330.0 247.0594 185000.0 263.0571 111670.0 265.1386 1126700.0 273.1072 883330.0 283.1543 1623300.0 291.1521 460000.0 309.1143 196670.0 327.23 341670.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017G PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A5 (LMFA03040012) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=ZZMKOZNTEJVKRY-YJUORNCYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017G SCANS=1207 59.1276 56250.0 68.9 25417.0 82.9 4166.6667 83.2 3333.3333 94.775 7500.0 95.24 6666.6667 96.9516 42917.0 98.9246 42500.0 106.7867 8750.0 107.1 5416.6667 110.9625 17083.0 112.8235 25417.0 114.9666 2241700.0 116.94 15417.0 121.0155 62500.0 132.9889 8750.0 133.3 10000.0 134.9581 259170.0 136.825 6666.6667 137.2 4166.6667 143.1597 105000.0 144.0155 79167.0 144.9882 25000.0 146.8 9583.3333 157.3125 5000.0 158.8429 12917.0 161.085 20833.0 163.0103 125830.0 164.043 124170.0 165.1111 5833.3333 166.6 3750.0 168.7375 10000.0 169.1882 36250.0 173.28 17083.0 175.0407 20000.0 176.9778 11250.0 178.8125 9583.3333 180.9875 12917.0 182.8214 9583.3333 186.9714 19167.0 187.4 3750.0 189.1606 125420.0 190.9579 35000.0 193.0714 30000.0 194.925 15417.0 195.1 9583.3333 197.3333 8333.3333 199.2333 4166.6667 200.996 22500.0 203.0308 15000.0 204.8714 23333.0 207.1192 30417.0 207.4 3750.0 215.0995 790830.0 216.9395 72083.0 218.9783 62500.0 223.2 4166.6667 224.7792 30417.0 225.1619 10833.0 233.0949 855000.0 235.084 14167.0 245.0111 73750.0 249.017 40417.0 251.1175 73750.0 260.8 3333.3333 261.2444 4583.3333 262.0732 97917.0 264.9242 38750.0 266.9545 42500.0 267.4 2916.6667 269.0569 70000.0 280.17 5833.3333 284.9667 22500.0 287.0787 64167.0 288.9591 61250.0 305.094 55417.0 306.9667 17500.0 309.1 17500.0 313.1222 17083.0 313.3 4583.3333 328.9038 17500.0 331.0371 31667.0 349.1311 259170.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017H PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin B4 (LMFA03040002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1 INCHIAUX=UXVRTOKOJOMENI-WLPVFMORSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017H SCANS=1208 58.6 8333.3333 58.9286 26667.0 59.2 5833.3333 68.7 6666.6667 68.92 10000.0 70.8562 19167.0 96.7 2500.0 96.95 1666.6667 99.05 4166.6667 106.6 1666.6667 107.4 8333.3333 109.3 1666.6667 110.8 3333.3333 111.0667 3333.3333 111.3 5833.3333 112.6286 5833.3333 113.1 2500.0 114.8974 164170.0 116.9 1666.6667 117.1 1666.6667 118.9667 9166.6667 119.2 1666.6667 119.4 1666.6667 121.175 5833.3333 122.7 2500.0 127.0 1666.6667 129.047 158330.0 132.875 3333.3333 134.9 11667.0 135.3 5000.0 137.0667 5000.0 138.9375 4166.6667 139.3 4166.6667 140.6 3333.3333 141.1 5000.0 143.0333 15000.0 143.3 3333.3333 147.1167 6666.6667 148.55 2500.0 149.0375 9166.6667 150.9 6666.6667 152.6 7500.0 155.14 160830.0 158.6 1666.6667 158.8 2500.0 159.025 2500.0 159.4 2500.0 160.7 4166.6667 161.0125 9166.6667 161.3 4166.6667 162.9617 175000.0 164.5 7500.0 165.0361 87500.0 166.7 5833.3333 167.175 13333.0 168.8 4166.6667 169.05 3333.3333 169.3 5000.0 170.8 5833.3333 171.0 5833.3333 171.35 3333.3333 172.7286 6666.6667 173.2 1666.6667 174.7 1666.6667 175.2 10000.0 176.9 41667.0 178.7 2500.0 179.1167 5000.0 181.0109 208330.0 182.8 3333.3333 185.2 1666.6667 185.4 1666.6667 186.7 2500.0 187.1353 15833.0 189.071 128330.0 190.9686 86667.0 192.927 346670.0 194.1 1666.6667 194.7 3333.3333 195.3 1666.6667 196.5 2500.0 197.1 1666.6667 198.6 1666.6667 199.1 5000.0 201.2258 66667.0 202.8286 18333.0 203.18 10000.0 203.5 3333.3333 204.8 4166.6667 205.2333 5000.0 207.1149 215000.0 208.9471 48333.0 214.7 6666.6667 215.1 27500.0 216.85 30833.0 217.3 8333.3333 218.9414 40833.0 221.0386 1012500.0 222.6 2500.0 223.2 10000.0 225.0 4166.6667 227.0245 65000.0 229.2 1666.6667 230.7 5833.3333 230.9 1666.6667 231.2 3333.3333 233.0419 677500.0 234.6 2500.0 235.0625 10833.0 237.225 12500.0 238.8 4166.6667 243.0667 15833.0 245.1 1666.6667 246.6 13333.0 247.0909 50833.0 249.0 10000.0 249.35 3333.3333 251.0337 428330.0 252.9375 14167.0 255.1 5000.0 260.725 15000.0 261.3333 7500.0 266.9846 37500.0 269.0722 70000.0 269.7 4166.6667 271.115 141670.0 272.5 1666.6667 272.9 1666.6667 279.0 4166.6667 279.2667 3333.3333 282.9 4166.6667 283.125 2500.0 286.6 1666.6667 286.9 11667.0 288.6 6666.6667 289.2143 23333.0 290.8273 76667.0 291.6 1666.6667 291.8 1666.6667 292.0 1666.6667 297.125 21667.0 303.15 1666.6667 306.4 1666.6667 306.9 8333.3333 307.3 5000.0 308.8 3333.3333 310.7 3333.3333 311.0 5833.3333 311.4 4166.6667 315.1901 405830.0 330.9778 29167.0 333.1471 194170.0 350.6 52500.0 351.15 729170.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017I PEPMASS=337.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Leukotriene B3 (LMFA03020087) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,10-11,14-15,18-19,21-22H,2-6,9,12-13,16-17H2,1H3,(H,23,24)/b8-7+,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=NGTXCORNXNELNU-CHHAPGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017I SCANS=1209 59.3 8387.0968 70.9 8387.0968 80.8 2580.6452 113.2 7096.7742 115.0 3225.8065 115.2 2580.6452 123.1 8709.6774 129.0 6451.6129 134.9 4516.129 135.3 3870.9677 140.7 3870.9677 150.9 14516.0 154.8 5161.2903 155.2 6129.0323 172.7 4193.5484 173.1 3548.3871 177.0 9032.2581 178.4 2580.6452 178.9 7419.3548 181.0 8709.6774 195.0 241290.0 200.6 3225.8065 200.8 2903.2258 201.1 6129.0323 202.8 3225.8065 205.1 14194.0 212.7 3225.8065 221.1 2580.6452 232.7 6129.0323 233.1 4516.129 233.3 3548.3871 247.2 16452.0 252.9 5483.871 255.3 16452.0 257.0 8709.6774 258.8 2580.6452 259.3 5806.4516 265.3 4838.7097 267.1 2903.2258 268.7 2580.6452 275.4 20323.0 277.1 11613.0 293.1 7419.3548 296.9 5806.4516 300.9 5806.4516 301.3 7741.9355 317.1 12903.0 319.2 141940.0 337.2 179350.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017J PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4 (LMFA03020001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-AMOLWHMGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017J USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017J SCANS=1210 58.8 8571.4286 71.1 10714.0 109.2 3571.4286 112.8 4285.7143 113.1 3571.4286 115.1 2857.1429 123.2 9285.7143 128.6 12500.0 129.1 18929.0 135.0 3571.4286 140.8 3571.4286 141.3 3214.2857 142.2 3214.2857 150.9 15714.0 153.0 10000.0 154.8 2857.1429 155.2 3571.4286 158.7 3214.2857 160.8 6071.4286 162.8 3928.5714 163.0 5714.2857 163.3 7500.0 167.1 6785.7143 168.0 6071.4286 170.7 3571.4286 171.0 8928.5714 176.9 27500.0 178.9 5000.0 180.9 10714.0 193.0 8571.4286 195.0 272500.0 198.9 2857.1429 200.7 4642.8571 201.1 9285.7143 203.2 14286.0 205.1 7500.0 206.3 2857.1429 216.7 3214.2857 217.0 3214.2857 217.2 4285.7143 224.0 2857.1429 228.7 2857.1429 231.2 4642.8571 239.1 2857.1429 245.3 7500.0 250.8 2857.1429 251.2 3928.5714 253.2 9285.7143 255.2 10357.0 256.8 3214.2857 267.2 4642.8571 271.3 2857.1429 273.2 25714.0 274.7 7857.1429 275.2 9285.7143 291.1 4642.8571 295.0 10000.0 299.3 6428.5714 314.4 2857.1429 314.9 9642.8571 317.2 90000.0 335.3 152500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017K PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB5 (LMFA03020010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 INCHIAUX=BISQPGCQOHLHQK-HDNPQISLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017K USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017K SCANS=1211 58.9431 101850.0 68.9187 12593.0 70.9924 73704.0 108.7344 43333.0 109.2367 14815.0 111.0 4814.8148 113.0692 30370.0 114.9485 18148.0 123.0015 72593.0 128.9569 233330.0 133.0086 19630.0 134.9333 34815.0 137.0053 20741.0 140.7 6666.6667 141.1 25926.0 146.5 3703.7037 147.0 30370.0 147.2389 35556.0 151.0539 148520.0 153.0387 102220.0 154.932 68889.0 156.8 8148.1481 158.8788 24815.0 161.0872 151110.0 167.0 71111.0 167.925 31852.0 172.8 11481.0 173.1261 25556.0 174.7437 7037.037 174.9 7037.037 175.2 5925.9259 177.0136 70370.0 178.9964 115560.0 181.0149 132960.0 190.8762 27037.0 192.7577 14074.0 193.8 4814.8148 195.0159 2458900.0 201.0465 131850.0 202.6 18519.0 203.0313 6666.6667 203.4 3333.3333 204.9796 209260.0 205.8 4444.4444 206.1214 13704.0 208.9083 21111.0 216.8364 18519.0 217.1636 10370.0 219.8629 17037.0 220.2727 9259.2593 223.1586 24815.0 226.8545 10370.0 229.0353 55556.0 243.0779 41852.0 244.8875 29630.0 246.875 5185.1852 248.9738 47037.0 250.9667 38889.0 253.1426 57778.0 254.9083 11852.0 265.0022 26667.0 266.7438 7407.4074 267.09 16667.0 268.875 18148.0 271.1797 144810.0 272.9285 162960.0 284.8714 13333.0 288.9781 21852.0 293.0162 114440.0 297.116 32593.0 297.5 4814.8148 305.0846 7407.4074 312.9771 91481.0 315.1573 371480.0 333.1576 929260.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017L PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4 (LMFA03040001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=IXAQOQZEOGMIQS-SSQFXEBMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017L USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017L SCANS=1212 58.9182 47857.0 94.81 9285.7143 95.2 16429.0 98.9655 46429.0 113.0698 42143.0 114.9797 2214300.0 117.0035 41429.0 132.7 4642.8571 132.9 4285.7143 133.1545 7142.8571 134.9796 341070.0 139.0231 32143.0 143.22 107140.0 144.0 91071.0 144.8 4285.7143 145.1 10714.0 156.925 12500.0 163.2529 16071.0 165.1154 37857.0 167.0846 18929.0 169.0429 43571.0 174.8727 19643.0 175.4 3571.4286 177.0077 16786.0 178.6 4642.8571 179.2125 13214.0 182.5 10714.0 182.9 14286.0 183.1 6071.4286 186.8889 22857.0 189.0884 142500.0 192.9623 198570.0 199.2187 8214.2857 201.1222 13929.0 205.0 4642.8571 205.2 3928.5714 207.0739 58929.0 208.8667 79286.0 214.8364 14643.0 215.2 4642.8571 215.3786 8571.4286 217.1081 923570.0 219.0124 85357.0 226.8722 15714.0 227.2 3571.4286 233.0147 103930.0 235.1443 1072100.0 246.9675 40357.0 248.1 4642.8571 249.1257 26429.0 251.1079 76071.0 253.0 7500.0 261.275 13214.0 266.8625 7857.1429 268.9454 63571.0 271.2032 157860.0 289.1989 146790.0 290.9918 46786.0 307.104 97500.0 315.1756 55714.0 331.0467 19643.0 333.1412 46071.0 351.1404 256790.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017M PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Protectin DX (LMFA04040003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-XLBFCUQGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017M USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017M SCANS=1213 58.8 3703.7037 93.2 10000.0 107.0 2592.5926 107.8 3333.3333 108.1 2962.963 110.7 5925.9259 111.1 8148.1481 112.9 4444.4444 123.2 27037.0 135.4 8888.8889 135.9 27778.0 136.2 28148.0 137.2 15926.0 148.7 2592.5926 149.1 2592.5926 151.0 4074.0741 153.0 227040.0 161.3 4444.4444 162.8 3333.3333 163.2 2592.5926 172.5 2962.963 173.3 4814.8148 177.2 7777.7778 181.1 23704.0 187.8 14444.0 188.9 2592.5926 189.2 2962.963 194.9 18519.0 197.0 3703.7037 199.2 5555.5556 200.9 43333.0 203.0 3703.7037 204.7 4074.0741 205.1 3333.3333 205.4 4444.4444 206.3 70370.0 215.1 2962.963 217.1 187780.0 219.3 4814.8148 221.0 4074.0741 222.7 4074.0741 223.2 6296.2963 227.0 2592.5926 229.0 2592.5926 243.2 8518.5185 245.0 10370.0 245.7 3333.3333 246.4 3333.3333 246.6 4074.0741 247.2 9259.2593 254.9 7407.4074 261.1 19259.0 270.8 3333.3333 271.1 4074.0741 271.3 2592.5926 272.3 25185.0 274.8 4444.4444 277.1 27407.0 279.1 5925.9259 289.5 2592.5926 290.2 5555.5556 297.2 11852.0 298.8 8518.5185 314.7 2962.963 315.3 7777.7778 318.6 3703.7037 319.0 7777.7778 322.9 2962.963 338.5 2962.963 338.8 7037.037 341.1 10000.0 359.1 54815.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017N PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB1 (LMFA03010131) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 INCHIAUX=YBHMPNRDOVPQIN-VSOYFRJCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017N USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017N SCANS=1214 113.0172 631000.0 122.9647 56000.0 123.4 8000.0 132.5 9500.0 137.0227 28000.0 163.1 8000.0 170.9 29500.0 177.0116 345000.0 185.1015 294000.0 192.8524 43000.0 197.0226 97500.0 201.0154 35000.0 203.072 46500.0 206.4 4500.0 209.0821 1403500.0 210.6667 10000.0 217.052 26500.0 218.8345 23000.0 219.1091 24000.0 221.0816 2776000.0 230.9867 15500.0 235.0716 69000.0 237.12 19000.0 253.0083 25500.0 266.7235 12500.0 267.1 7500.0 273.1607 101500.0 274.9321 54000.0 294.9448 49000.0 315.0217 24000.0 317.2312 559500.0 335.1805 1098500.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017O PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB2 (LMFA03010018) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 INCHIAUX=PRFXRIUZNKLRHM-HKVRTXJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017O USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017O SCANS=1215 108.9697 70606.0 113.0 142420.0 163.0785 134550.0 175.0394 844850.0 183.0267 65455.0 184.9909 52727.0 189.0376 116670.0 191.0218 85152.0 195.0143 100000.0 201.2576 78788.0 204.014 91212.0 206.0793 295760.0 207.0575 799090.0 209.0953 167580.0 217.0457 115450.0 219.0186 329390.0 221.026 104850.0 233.0713 67576.0 235.0947 1500900.0 239.094 54242.0 251.1759 34848.0 271.1472 344850.0 272.9559 67879.0 289.1789 172730.0 291.2404 36970.0 292.9643 43030.0 297.1895 66061.0 315.1378 1193900.0 333.2091 4991200.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017P PEPMASS=331.1915 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB3 (LMFA03010141) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h3-4,6-7,12,14,17,21H,2,5,8-11,13,15H2,1H3,(H,23,24)/b6-3-,7-4-,14-12+/t17-/m0/s1 INCHIAUX=DQRGQQAJYRBDRP-UNBCGXALSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017P USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017P SCANS=1216 58.9 3666.6667 59.3 2333.3333 94.7 1666.6667 95.0 1666.6667 109.0 17333.0 111.0 6000.0 113.1 7666.6667 120.6 1333.3333 120.8 2333.3333 121.1 2000.0 121.4 1333.3333 122.7 2666.6667 123.0 7000.0 124.7 1333.3333 125.1 1666.6667 127.1 1333.3333 127.3 1333.3333 132.9 3666.6667 133.2 2333.3333 135.1 3000.0 136.9 6666.6667 142.7 1333.3333 144.8 1666.6667 147.0 1333.3333 147.4 1333.3333 148.4 1333.3333 149.0 3000.0 150.6 2000.0 151.1 3000.0 154.9 3000.0 157.0 2000.0 157.2 1333.3333 158.9 2000.0 161.2 7666.6667 163.0 10000.0 169.0 1333.3333 169.3 1333.3333 172.7 8000.0 175.2 28667.0 177.3 5333.3333 178.9 3666.6667 180.9 8666.6667 183.0 5000.0 185.2 21667.0 186.8 2666.6667 187.1 2333.3333 188.9 8333.3333 190.1 2000.0 191.2 6666.6667 191.8 3666.6667 192.1 3000.0 192.3 2333.3333 192.9 3666.6667 195.1 5333.3333 197.0 1333.3333 198.8 1333.3333 199.0 1333.3333 199.2 2333.3333 200.9 2333.3333 200.9 2333.3333 202.0 54000.0 203.4 2333.3333 203.9 19333.0 204.9 5000.0 205.3 6000.0 205.6 1333.3333 206.0 2000.0 206.3 2333.3333 207.2 30333.0 209.0 60000.0 210.8 1666.6667 211.0 1666.6667 211.4 1333.3333 214.6 1666.6667 215.3 2666.6667 215.8 2000.0 216.3 2666.6667 216.6 6666.6667 217.1 8000.0 218.0 1333.3333 219.0 9000.0 221.2 69667.0 223.2 92333.0 227.0 4666.6667 229.0 1666.6667 229.2 1666.6667 229.4 1666.6667 229.6 2333.3333 229.9 5333.3333 230.6 1666.6667 231.2 4000.0 232.2 2000.0 233.0 33333.0 235.2 63333.0 237.0 3000.0 239.3 1333.3333 240.9 1333.3333 242.6 1666.6667 243.1 3666.6667 245.1 4333.3333 245.3 3333.3333 247.0 2666.6667 248.7 6000.0 249.3 5333.3333 249.5 3000.0 250.8 4666.6667 251.1 2000.0 252.9 1666.6667 255.6 2000.0 256.1 1333.3333 256.4 1666.6667 257.3 1666.6667 257.9 1666.6667 258.2 1666.6667 259.1 2333.3333 259.4 2000.0 260.6 2000.0 261.0 3000.0 261.2 2333.3333 262.2 53333.0 263.1 1333.3333 263.3 1333.3333 264.3 1666.6667 267.1 2666.6667 267.3 1666.6667 269.2 26000.0 270.9 11667.0 272.9 1666.6667 274.1 11667.0 275.7 2333.3333 276.3 2666.6667 282.7 2000.0 282.9 1666.6667 285.4 1666.6667 287.3 25333.0 289.2 9333.3333 290.7 3333.3333 295.0 3333.3333 295.4 2333.3333 296.2 1333.3333 299.0 2333.3333 302.8 4333.3333 303.0 2000.0 303.2 4333.3333 310.8 6000.0 313.1 52667.0 329.2 2666.6667 329.4 3000.0 331.2 130670.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017Q PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD1 (LMFA03010049) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=CIMMACURCPXICP-PNQRDDRVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017Q USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017Q SCANS=1217 112.68 6428.5714 176.9273 189290.0 191.03 24286.0 194.8962 282140.0 205.0 21429.0 210.7154 37143.0 211.1174 12857.0 216.7 12143.0 216.9937 30000.0 229.1714 14286.0 235.0505 2492900.0 248.8233 97857.0 250.7867 22857.0 253.1387 103570.0 268.8055 37857.0 270.8867 260000.0 273.1428 562860.0 289.0 11429.0 292.8863 711430.0 299.0943 42857.0 308.9409 137860.0 310.8923 267860.0 312.7 7857.1429 317.1767 4003600.0 332.9 24286.0 334.6 10000.0 335.1811 105000.0 352.9866 625000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017R PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2 (LMFA03010004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=BHMBVRSPMRCCGG-OUTUXVNYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017R USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017R SCANS=1218 112.9 5833.3333 149.2 3333.3333 175.2 6666.6667 176.8 12500.0 177.0 3333.3333 186.5 5833.3333 186.925 9166.6667 189.0606 837500.0 192.8794 322500.0 198.7 3333.3333 201.1833 5833.3333 202.8 9166.6667 203.1 11667.0 204.9 3333.3333 206.6 10000.0 207.1579 25833.0 208.8971 55833.0 215.1333 20000.0 216.8429 31667.0 217.2 7500.0 218.7667 5000.0 219.1 3333.3333 221.1667 3333.3333 223.0 3333.3333 227.0526 69167.0 229.2 3333.3333 231.3 9166.6667 233.0607 1732500.0 234.9625 9166.6667 242.8667 14167.0 246.704 47500.0 246.9 47500.0 247.07 59167.0 248.7 4166.6667 249.1154 5000.0 250.9 49167.0 251.0917 67500.0 251.3 11667.0 252.6667 7500.0 262.8 4166.6667 263.1625 5833.3333 265.1 5000.0 266.8364 41667.0 267.3 8333.3333 269.0025 56667.0 271.1632 2144200.0 273.1 5833.3333 287.1353 16667.0 288.9 10000.0 289.1 10000.0 289.4167 5000.0 290.9308 49167.0 297.0 15833.0 297.4667 3333.3333 306.8 5000.0 307.04 10000.0 310.95 9166.6667 311.22 12500.0 315.1252 1001700.0 330.4833 5833.3333 330.7 6666.6667 331.0091 16667.0 332.6 8333.3333 333.1851 88333.0 351.1047 105000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017S PEPMASS=355.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2-d4 (LMFA03010007) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i5D2,8D2 INCHIAUX=BHMBVRSPMRCCGG-DCNIGHKFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017S USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017S SCANS=1219 59.1 2000.0 96.85 4000.0 100.8 2000.0 101.0 2000.0 108.6 2000.0 115.0 3000.0 164.0 2000.0 169.1 2000.0 176.75 4000.0 178.6 2000.0 178.9 3000.0 186.7 2000.0 190.4 2000.0 191.1 7000.0 193.0796 380000.0 194.5 2000.0 196.6 5000.0 196.9062 26000.0 197.7 3000.0 199.0 2000.0 202.975 4000.0 203.2 3000.0 204.5 13000.0 210.6438 34000.0 210.9778 5000.0 212.6667 19000.0 213.0867 35000.0 214.7 2000.0 214.9 4000.0 215.8 3000.0 216.4 3000.0 216.8 5000.0 217.17 10000.0 219.2 5000.0 219.4 2000.0 222.7 4000.0 223.0 6000.0 223.2 3000.0 226.5 2000.0 230.9246 125000.0 233.1 2000.0 235.3 2000.0 237.1202 886000.0 238.7 4000.0 239.25 4000.0 244.5 3000.0 244.7 2000.0 245.1 2000.0 246.8 5000.0 251.081 105000.0 253.05 3000.0 254.9667 55000.0 256.6 3000.0 256.9 3000.0 257.7667 6000.0 258.0 4000.0 260.9583 13000.0 261.3 3000.0 265.2 2000.0 266.7 3000.0 267.1 6000.0 269.1 2000.0 270.4 5000.0 270.9091 40000.0 272.9136 70000.0 273.8 4000.0 275.1347 945000.0 281.0 2000.0 290.5 6000.0 291.0 3000.0 292.9 8000.0 293.1 6000.0 295.0442 99000.0 296.3 2000.0 300.9 6000.0 306.8 5000.0 309.025 3000.0 310.6 9000.0 311.25 4000.0 311.6 2000.0 312.6 5000.0 313.0 2000.0 313.2 2000.0 313.7 3000.0 314.7 3000.0 315.05 6000.0 315.3 8000.0 319.2133 594000.0 334.7 5000.0 335.0 4000.0 335.175 3000.0 337.0652 66000.0 355.0487 157000.0 355.7286 3000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017T PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD3 (LMFA03010142) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 INCHIAUX=ANOICLBSJIMQTA-WXGBOJPQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017T SCANS=1221 94.9 3846.1538 118.9 3076.9231 134.8 3846.1538 158.1 4615.3846 158.8 3846.1538 159.0 3846.1538 159.7 3846.1538 161.05 6153.8462 162.9 3076.9231 173.15 8461.5385 189.082 770770.0 190.5417 11538.0 191.0667 45385.0 200.9545 31538.0 205.2 4615.3846 207.0 3846.1538 207.2667 3076.9231 208.7 3846.1538 208.9 3076.9231 212.8333 3076.9231 214.7 29231.0 215.0568 39231.0 216.5 5384.6154 216.9143 16154.0 217.2 4615.3846 219.3 3076.9231 224.55 6153.8462 225.0 11538.0 225.17 16923.0 227.1286 10000.0 227.8 7692.3077 228.0 7692.3077 229.0 3076.9231 230.8667 3846.1538 231.1375 3846.1538 233.0509 1441500.0 234.7 3076.9231 234.91 8461.5385 235.2 3846.1538 235.4333 3076.9231 236.9667 3076.9231 240.9 3076.9231 243.1 6153.8462 244.6 11538.0 245.0 53846.0 248.5 3846.1538 249.0222 23077.0 250.9939 80769.0 261.0 3846.1538 264.7 9230.7692 264.9375 18462.0 266.65 14615.0 267.0872 53846.0 269.1318 2040000.0 271.0167 6153.8462 287.0867 42308.0 287.5 3846.1538 288.9595 66923.0 289.7 3846.1538 294.6 3076.9231 306.6 6153.8462 307.6 3076.9231 308.9 14615.0 309.075 19231.0 312.6 19231.0 313.1484 182310.0 328.7 5384.6154 328.9167 4615.3846 329.3 4615.3846 331.17 26923.0 349.1408 76923.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017U PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE1 (LMFA03010134) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017U SCANS=1222 137.1 6000.0 176.8852 95000.0 190.8 18000.0 191.2833 16000.0 194.8467 108000.0 208.9182 24000.0 209.21 14000.0 210.9 12000.0 217.27 11000.0 219.175 16000.0 219.4583 32000.0 221.1767 95000.0 222.9571 13000.0 223.3 6000.0 235.082 1724000.0 270.9043 145000.0 273.1798 567000.0 292.4 13000.0 292.8515 111000.0 308.7 30000.0 310.5 9000.0 311.0 11000.0 317.1888 3870000.0 335.275 585000.0 352.9419 139000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017V PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2 (LMFA03010003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017V SCANS=1223 134.8 3846.1538 135.3 3076.9231 161.4 3076.9231 163.15 5384.6154 171.1 3076.9231 171.8 6923.0769 172.9 6153.8462 173.1 7692.3077 173.7333 3076.9231 174.1333 6923.0769 175.0958 50000.0 175.3 10769.0 176.8 6923.0769 186.7 3076.9231 186.9 3076.9231 189.0951 563080.0 191.4 3846.1538 192.4 5384.6154 192.863 101540.0 206.0 4615.3846 206.7813 19231.0 207.1143 27692.0 208.4 4615.3846 209.0182 72308.0 216.9844 64615.0 218.7 9230.7692 219.0857 16154.0 220.8 3076.9231 227.0118 23077.0 228.9 3076.9231 231.4 3076.9231 233.1069 287690.0 235.0192 86154.0 242.8 3846.1538 246.65 7692.3077 247.06 13077.0 248.3 3076.9231 248.54 6153.8462 248.9105 16923.0 249.2 3846.1538 250.8 4615.3846 253.0 4615.3846 267.0 6923.0769 268.8 21538.0 269.0167 23846.0 269.2 9230.7692 271.1622 1958500.0 288.7 6923.0769 289.1429 32308.0 289.5 3076.9231 290.8676 42308.0 297.1 16154.0 297.4 5384.6154 307.1 3076.9231 308.8 3076.9231 310.9 6923.0769 315.1978 693080.0 333.1733 436920.0 350.6 3846.1538 350.8 4615.3846 351.1917 27692.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017W PEPMASS=355.2429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2-d4 (LMFA03010008) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i5D2,8D2 INCHIAUX=XEYBRNLFEZDVAW-YOLMOHOWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017W SCANS=1224 87.2 2000.0 111.0 9000.0 113.05 7000.0 130.9 3000.0 137.1 6000.0 153.1 3000.0 156.7 2000.0 168.7 4000.0 169.1 5000.0 174.0 2000.0 175.0 2000.0 176.7 7000.0 177.1 7000.0 177.4 3000.0 178.1 4000.0 178.8 16000.0 179.2 21000.0 179.4 7000.0 180.8 4000.0 187.2 3000.0 189.1 2000.0 190.55 3000.0 191.0 2000.0 193.1431 407000.0 196.5375 10000.0 197.1 10000.0 197.6 2000.0 198.7 6000.0 199.2 6000.0 200.5 2000.0 204.45 2000.0 206.2 11000.0 206.5 3000.0 207.0 3000.0 207.2 2000.0 211.0357 66000.0 212.325 3000.0 212.9727 46000.0 214.3 2000.0 216.6 2000.0 217.01 17000.0 217.3 2000.0 217.9 3000.0 218.3 6000.0 218.9 14000.0 219.1 4000.0 219.4 4000.0 221.3 2000.0 223.0 15000.0 224.9 4000.0 226.9 9000.0 229.3 2000.0 230.948 100000.0 231.85 2000.0 235.4 4000.0 237.142 277000.0 238.6 5000.0 239.0042 49000.0 243.325 4000.0 245.3 3000.0 247.1 4000.0 248.6 3000.0 248.8 2000.0 250.4 17000.0 250.6 6000.0 250.9929 69000.0 252.9 3000.0 253.2 3000.0 254.7 4000.0 255.08 17000.0 260.8 4000.0 261.3 2000.0 266.7 2000.0 267.0 4000.0 267.3 3000.0 269.0 3000.0 270.4 5000.0 270.9857 33000.0 272.3 3000.0 273.0366 70000.0 273.4 6000.0 275.1659 1461000.0 277.1 2000.0 290.8833 11000.0 291.1 6000.0 291.5 3000.0 293.0 24000.0 293.3375 7000.0 293.5 7000.0 294.4 13000.0 294.9569 107000.0 296.0 10000.0 296.2 5000.0 297.2 2000.0 301.1 4000.0 310.9 4000.0 311.16 11000.0 312.1 2000.0 312.7 4000.0 313.1167 6000.0 314.5 9000.0 314.8 3000.0 315.1286 21000.0 319.2311 776000.0 327.1 4000.0 335.0 8000.0 335.2 4000.0 336.8394 82000.0 337.1901 409000.0 337.4713 67000.0 354.3 8000.0 355.0377 145000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017X PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE3 (LMFA03010135) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=CBOMORHDRONZRN-QLOYDKTKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017X SCANS=1225 94.9 2941.1765 113.1 9411.7647 134.9 3529.4118 161.1588 25294.0 171.8 6470.5882 174.9308 32941.0 180.7 4705.8824 181.0 4705.8824 181.3 2941.1765 184.7 5294.1176 185.0655 20000.0 189.1206 579410.0 190.9444 22941.0 201.1375 17059.0 201.5 8235.2941 201.8 10588.0 202.0 7647.0588 202.3 10000.0 203.9375 5294.1176 204.5 5882.3529 205.025 7058.8235 206.969 31765.0 207.4 3529.4118 208.9133 31176.0 209.3 7647.0588 214.7417 9411.7647 215.2824 28235.0 216.7 10000.0 217.0859 63529.0 218.9 7647.0588 219.1 4117.6471 220.8 40588.0 221.1292 81176.0 223.1494 75882.0 225.1 2941.1765 227.2 9411.7647 230.95 6470.5882 233.1123 302350.0 234.9 31765.0 235.2744 22941.0 241.0 5882.3529 241.3 3529.4118 245.0 17059.0 245.2444 22941.0 248.9222 94706.0 250.9 5882.3529 257.0 3529.4118 261.6 20588.0 262.0949 162350.0 264.6 8823.5294 264.9 15294.0 266.6 4705.8824 266.9538 22353.0 267.4 2941.1765 269.1509 1841800.0 287.1241 48235.0 289.0 41176.0 308.7 7647.0588 308.875 4705.8824 313.1285 304710.0 329.1875 7058.8235 331.2154 157650.0 349.1775 68824.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017Y PEPMASS=355.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF1alpha (LMFA03010137) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=DZUXGQBLFALXCR-CDIPTNKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017Y USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017Y SCANS=1226 208.9 5200.0 211.1 42800.0 219.1 9600.0 231.1 7200.0 237.2 40000.0 249.4 8800.0 251.0 4800.0 254.9 8000.0 257.1 4800.0 262.9 6400.0 263.4 7600.0 265.0 22000.0 275.2 26800.0 282.8 10000.0 291.2 16000.0 293.2 175600.0 295.0 6800.0 301.1 47600.0 311.2 466800.0 319.1 49200.0 337.2 21200.0 354.9 15600.0 355.3 68000.0 END IONS BEGIN IONS TITLE=GNPS2LIB0000000017Z PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF2alpha (LMFA03010002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000017Z USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000017Z SCANS=1227 83.2 1851.8519 110.7 2222.2222 111.1 1851.8519 112.9 2962.963 112.9 2962.963 113.2 5925.9259 136.7 1851.8519 137.3 2962.963 145.0 1851.8519 150.8 1851.8519 151.0 2962.963 164.6 4814.8148 165.1 8888.8889 167.1 2222.2222 171.3 14815.0 173.2 7037.037 175.0 2592.5926 177.0 25185.0 179.0 3703.7037 181.0 8148.1481 182.9 2962.963 183.3 2592.5926 184.9 1851.8519 188.8 1851.8519 189.0 2592.5926 189.8 1851.8519 191.3 17407.0 193.2 36667.0 194.7 26667.0 199.0 2222.2222 200.6 2592.5926 200.9 2592.5926 201.1 2962.963 203.0 1851.8519 204.8 3703.7037 205.0 1851.8519 205.3 1851.8519 207.0 3333.3333 207.4 2222.2222 209.1 44444.0 211.1 12963.0 213.0 1851.8519 216.9 30741.0 219.1 16667.0 221.2 16296.0 227.0 2222.2222 229.1 8888.8889 230.8 1851.8519 232.7 3703.7037 235.1 42593.0 237.3 5925.9259 244.9 6296.2963 247.0 63704.0 249.0 5925.9259 250.7 3333.3333 253.3 5925.9259 255.1 22593.0 261.0 3703.7037 263.4 22963.0 265.2 11111.0 269.0 2222.2222 270.3 1851.8519 271.1 8148.1481 273.1 49259.0 274.3 2222.2222 278.8 1851.8519 279.2 2592.5926 281.4 14444.0 289.2 8148.1481 291.1 110000.0 292.8 16296.0 299.3 18519.0 309.3 156300.0 311.1 4814.8148 316.8 9629.6296 317.5 16296.0 334.4 1851.8519 335.0 7777.7778 352.9 44444.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000180 PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF3alpha (LMFA03010138) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-SAMSIYEGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000180 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000180 SCANS=1228 171.2 8800.0 191.2 10000.0 192.9 31200.0 208.8 26000.0 216.8 15200.0 218.8 14000.0 220.9 5600.0 221.2 5600.0 227.1 5200.0 235.0 22000.0 238.2 9200.0 245.0 23600.0 247.1 3600.0 253.2 13200.0 261.1 7600.0 263.2 6000.0 264.1 4000.0 268.6 4400.0 268.8 9200.0 271.1 22800.0 279.2 11200.0 289.4 38400.0 290.9 6800.0 297.4 20000.0 307.0 237600.0 315.1 18000.0 333.3 42000.0 351.2 350800.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000181 PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E1 (LMFA03140003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 INCHIAUX=AOPOCGPBAIARAV-OTBJXLELSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000181 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000181 SCANS=1230 58.7424 13548.0 59.0969 31290.0 64.82 4838.7097 65.1125 7096.7742 68.6 3548.3871 68.8286 10323.0 70.9528 20323.0 82.9 1935.4839 92.9364 12581.0 96.8 4838.7097 104.6667 1935.4839 107.1055 189350.0 108.1 2903.2258 108.3 2258.0645 108.9456 58387.0 110.6 3870.9677 111.1 3225.8065 112.8912 30323.0 115.0333 53226.0 118.5 1612.9032 119.1833 7741.9355 121.4 1935.4839 122.7 8064.5161 122.9 14839.0 123.2455 6129.0323 124.9 2258.0645 128.987 250970.0 130.7 1290.3226 132.75 5161.2903 133.01 2903.2258 133.2 2258.0645 133.4 1935.4839 134.5 1290.3226 135.0154 15161.0 137.0625 2580.6452 140.7 6451.6129 140.9 2903.2258 141.14 5806.4516 142.725 4193.5484 143.2571 3225.8065 146.8125 3548.3871 147.2167 3870.9677 148.6 2580.6452 149.0 11290.0 151.095 20000.0 152.9832 251940.0 154.9579 80645.0 158.5 4516.129 159.0218 44839.0 160.9899 401290.0 162.825 7419.3548 163.3 1290.3226 164.5 1290.3226 164.725 3870.9677 165.2333 5161.2903 166.0833 2580.6452 166.8615 19032.0 167.8867 14839.0 171.0 2903.2258 173.7 1290.3226 174.9 1935.4839 175.2 3548.3871 175.5 2903.2258 177.0569 43226.0 178.9883 343870.0 180.9924 106130.0 183.0 1612.9032 184.8 5483.871 185.28 3548.3871 186.9484 16452.0 187.4 2580.6452 188.9 3870.9677 189.3 4193.5484 189.8 1290.3226 190.8941 40968.0 191.8 1935.4839 193.0 5161.2903 193.8 7419.3548 194.1143 3870.9677 195.0559 892580.0 196.95 3225.8065 198.9926 33871.0 199.925 2580.6452 201.0922 31290.0 202.9 7096.7742 205.0148 686130.0 206.0087 63226.0 206.97 19677.0 207.5 1290.3226 209.1 1612.9032 210.8929 6774.1935 211.16 1935.4839 212.95 8387.0968 213.35 1290.3226 215.1083 20968.0 216.9495 121940.0 217.6833 1612.9032 218.1 5806.4516 218.9444 30968.0 220.5167 1612.9032 220.9833 4838.7097 223.0235 79355.0 224.4 3225.8065 224.9262 17419.0 229.117 81613.0 230.6 1290.3226 232.9 4516.129 233.3 2258.0645 234.94 8387.0968 236.2 1290.3226 236.6 3225.8065 237.1 1290.3226 238.9 1290.3226 240.7 2580.6452 241.0333 11935.0 244.95 27742.0 245.4 1612.9032 246.6 5483.871 246.9421 12903.0 247.3 2580.6452 248.9091 14516.0 249.2 2903.2258 250.2 1290.3226 250.5 1612.9032 250.9 1935.4839 251.2609 11935.0 253.05 10323.0 253.3 2258.0645 254.7 4193.5484 255.2111 14839.0 259.2467 19677.0 259.5 3548.3871 264.1 2258.0645 264.845 26452.0 267.0237 48710.0 267.9556 9677.4194 269.1495 94194.0 271.0286 8709.6774 273.0238 65161.0 273.3178 94839.0 275.0 1612.9032 277.1 5161.2903 282.8 2580.6452 285.0667 12258.0 287.2143 40968.0 288.9727 52258.0 289.7 1612.9032 289.9 5483.871 291.1101 162580.0 292.7 1935.4839 294.925 5806.4516 295.2833 2903.2258 305.03 17097.0 305.6 1612.9032 305.9 1935.4839 306.884 27419.0 308.0667 2258.0645 308.8 2580.6452 309.0125 3225.8065 313.1698 132260.0 328.7 3225.8065 328.9 2258.0645 329.1667 5161.2903 331.1617 308060.0 332.0 1290.3226 349.1849 786770.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000182 PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E2 (LMFA03140011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 INCHIAUX=KPRHYAOSTOHNQA-NNQKPOSRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000182 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000182 SCANS=1231 58.7714 11176.0 59.16 19412.0 66.8 1176.4706 67.3 1764.7059 70.7333 2941.1765 70.9 10588.0 71.1 15294.0 80.7 2352.9412 81.2 1176.4706 91.0 1176.4706 92.5 2941.1765 92.7 1176.4706 93.2 2941.1765 97.1 1176.4706 107.0091 24118.0 108.8 1176.4706 109.125 1764.7059 113.0 1176.4706 114.9768 414120.0 118.925 8235.2941 120.7 4705.8824 121.3 7647.0588 122.8 1176.4706 123.2 1764.7059 129.0292 24706.0 130.7 2352.9412 131.1 1764.7059 132.6 2352.9412 133.0391 21765.0 135.1 1764.7059 135.3 2352.9412 136.6 1176.4706 138.9 1176.4706 140.9 1764.7059 141.1 2352.9412 142.7 1764.7059 144.75 4117.6471 145.0 2352.9412 145.3286 1764.7059 146.9 3529.4118 147.3 4117.6471 152.8 1764.7059 156.7 1764.7059 159.027 185290.0 161.0 10000.0 161.2 2941.1765 166.8 2352.9412 167.13 7058.8235 167.4 2941.1765 169.1 5882.3529 171.0 3529.4118 172.8 3529.4118 174.5286 3529.4118 175.1333 5294.1176 175.9 1764.7059 178.875 1764.7059 181.3 1764.7059 182.6 1176.4706 183.25 1764.7059 185.0 2352.9412 185.2 1176.4706 187.1857 7058.8235 188.8 1176.4706 189.025 2352.9412 189.425 2941.1765 190.15 3529.4118 190.54 10588.0 191.08 8235.2941 194.8 1176.4706 196.9 2352.9412 197.2 1176.4706 199.1075 116470.0 200.7636 39412.0 202.9 1176.4706 203.2 2352.9412 205.225 1764.7059 206.6 2941.1765 208.5 1176.4706 208.9 7058.8235 209.1 7058.8235 209.275 8823.5294 213.1239 265880.0 214.9 2941.1765 217.0958 112350.0 219.1 1764.7059 221.1333 2352.9412 225.1 1764.7059 228.8 5294.1176 229.3 5882.3529 231.1667 5882.3529 232.825 1764.7059 235.1 1764.7059 238.85 5294.1176 243.0 1764.7059 243.6 2352.9412 244.6 6470.5882 244.8 1176.4706 245.1 2352.9412 248.9 5294.1176 249.2 2352.9412 250.6 2352.9412 251.0 17059.0 253.117 256470.0 254.7 1176.4706 256.98 30000.0 257.3571 38235.0 260.8 2352.9412 261.0 1764.7059 264.4 1764.7059 264.7 5882.3529 265.1 2941.1765 269.225 1764.7059 271.1057 160590.0 272.8833 71765.0 273.9 1764.7059 274.1 1764.7059 275.1833 21765.0 284.7 1764.7059 285.1 1764.7059 289.02 10000.0 290.6 1764.7059 290.8 2941.1765 291.4 1176.4706 292.5 2941.1765 293.0324 33529.0 296.9 4117.6471 297.16 8235.2941 301.2 1176.4706 302.9 1176.4706 304.7 1176.4706 312.5 2941.1765 312.7333 2352.9412 312.9 8235.2941 313.2 17059.0 314.8 7647.0588 315.3714 51176.0 333.0748 127650.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000183 PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin E4 (LMFA03140013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h3,5-11,14-15,18-19,21-22H,2,4,12-13,16-17H2,1H3,(H,23,24)/b7-5-,8-6-,9-3-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=LDMMGUBETORQEF-XATCTRGMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000183 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000183 SCANS=1232 58.9237 32353.0 66.7625 2647.0588 67.125 5294.1176 70.7 2352.9412 71.1 2058.8235 80.975 45588.0 92.969 25588.0 96.8 10294.0 97.1421 28824.0 107.0231 20588.0 108.9333 7352.9412 111.0 33235.0 112.8 2352.9412 113.0778 1764.7059 114.9675 921760.0 119.0416 185590.0 121.0 30000.0 123.1231 5882.3529 129.0163 43529.0 132.9 14706.0 133.3 3529.4118 134.7375 2647.0588 135.04 2352.9412 135.34 1764.7059 136.8 4705.8824 137.2333 2647.0588 140.9333 14706.0 144.8138 9705.8824 145.1818 2647.0588 145.4 2058.8235 147.0667 71176.0 147.8 2058.8235 148.0125 5000.0 148.26 2352.9412 148.6 3823.5294 148.8 1764.7059 149.025 2352.9412 151.2167 2647.0588 152.8 6176.4706 153.0318 11765.0 154.9944 12941.0 156.74 4117.6471 157.0 5882.3529 157.4 8823.5294 158.4 1764.7059 158.8226 14412.0 161.0074 44706.0 162.8 4411.7647 163.1714 6764.7059 163.5 1470.5882 166.94 21471.0 168.6 5294.1176 168.77 5294.1176 169.1 1470.5882 171.2 1470.5882 173.0724 873240.0 174.8692 14412.0 177.0309 22353.0 181.1526 8529.4118 182.9214 5294.1176 184.2 3235.2941 184.9 1470.5882 189.7167 2647.0588 190.6 13235.0 190.8 5294.1176 191.0192 15588.0 193.1 1470.5882 193.3 1470.5882 195.33 2058.8235 196.9 1764.7059 197.2 1764.7059 199.1193 467940.0 201.0706 225590.0 201.75 2352.9412 202.0 6470.5882 202.3077 16765.0 203.0 2352.9412 203.3167 2058.8235 206.6 1470.5882 206.96 3235.2941 207.2 1470.5882 209.013 9117.6471 215.025 2941.1765 215.3 1470.5882 217.0933 91471.0 218.8114 11471.0 219.4 4117.6471 220.8 3823.5294 221.1455 7352.9412 226.9 1470.5882 229.0417 18235.0 230.6 1470.5882 233.0 2941.1765 235.0388 244710.0 236.9 3235.2941 237.1 4411.7647 242.825 4411.7647 243.1 6176.4706 244.7 11471.0 245.0111 20588.0 245.3 2058.8235 246.0777 125590.0 248.6 5588.2353 249.1133 12353.0 251.0467 15882.0 253.1339 444410.0 255.0 2352.9412 261.0625 1470.5882 261.5 1470.5882 264.2875 7058.8235 264.775 2352.9412 265.1125 2058.8235 267.2333 3529.4118 268.7417 3823.5294 271.0868 100290.0 273.0135 73529.0 289.0929 11471.0 290.7 2058.8235 291.0 1764.7059 291.2 3823.5294 292.9692 35294.0 297.2795 21765.0 312.5 2647.0588 312.9589 31176.0 315.1391 127650.0 333.0996 168530.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000184 PEPMASS=265.1809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetranor-12R-HETE (LMFA01050143) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C16H26O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h6-10,13,15,17H,2-5,11-12,14H2,1H3,(H,18,19)/b8-7-,9-6-,13-10+/t15-/m1/s1 INCHIAUX=KBOVKDIBOBQLRS-QCNAHCIUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000184 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000184 SCANS=1233 81.02 150830.0 90.9933 29167.0 96.8914 27500.0 108.9895 3404700.0 112.8926 38889.0 138.972 85000.0 165.0626 510000.0 183.0 49167.0 203.1247 152500.0 204.9344 53611.0 216.9775 65833.0 221.0423 51389.0 224.7444 14722.0 244.8689 127780.0 265.065 580560.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000185 PEPMASS=369.2283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2 (LMFA03030002) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=XNRNNGPBEPRNAR-JQBLCGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000185 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000185 SCANS=1234 112.7 6250.0 112.95 5000.0 141.2 3750.0 151.1 5000.0 169.0181 2505000.0 176.9 42500.0 177.5 5000.0 189.1 3750.0 190.9 3750.0 192.6 6250.0 193.0429 21250.0 195.0094 2078800.0 204.5 3750.0 208.6 3750.0 211.0 101250.0 216.8286 5000.0 217.2 6250.0 222.925 6250.0 225.2 3750.0 226.8 16250.0 233.0 5000.0 236.6 3750.0 236.9 6250.0 244.8 16250.0 245.0 5000.0 245.2 7500.0 246.9 5000.0 263.2 6250.0 264.7455 32500.0 265.0882 16250.0 271.1 6250.0 278.8286 10000.0 279.3 5000.0 281.0 3750.0 284.9 5000.0 286.7133 27500.0 287.2421 27500.0 287.6 5000.0 288.5 5000.0 289.1163 223750.0 304.8 5000.0 307.22 67500.0 308.0 3750.0 308.3 5000.0 308.9217 140000.0 311.0 3750.0 311.2 5000.0 314.8 5000.0 315.1 5000.0 315.3167 6250.0 324.6 5000.0 325.0 36250.0 326.6667 11250.0 327.0 12500.0 333.4 7500.0 348.9 5000.0 350.9 3750.0 369.1692 97500.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000186 PEPMASS=373.2534 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB2-d4 (LMFA03030010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1/i5D2,8D2 INCHIAUX=XNRNNGPBEPRNAR-LCGOHBJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000186 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000186 SCANS=1235 58.7 1818.1818 59.05 7272.7273 68.9 1818.1818 100.8 1818.1818 112.8 5454.5455 113.0 2727.2727 118.7 1818.1818 130.7 3636.3636 143.0 3636.3636 155.4 2727.2727 159.1 3636.3636 160.7 1818.1818 162.9 3636.3636 167.0 1818.1818 170.5 2727.2727 170.9 5454.5455 173.0408 825450.0 180.9 4545.4545 181.2667 5454.5455 188.8 1818.1818 189.6 4545.4545 189.8 2727.2727 190.1429 13636.0 190.8 1818.1818 191.0 1818.1818 193.0 3636.3636 199.0639 656360.0 201.1 1818.1818 201.3 3636.3636 202.7 1818.1818 203.1 6363.6364 208.8 10909.0 209.0 6363.6364 214.8719 79091.0 216.7 3636.3636 216.9 2727.2727 217.2 1818.1818 223.2 1818.1818 227.0 1818.1818 228.6 2727.2727 228.8 1818.1818 229.025 2727.2727 230.6571 10909.0 230.9444 22727.0 236.7333 6363.6364 237.3 1818.1818 239.0 2727.2727 241.0 1818.1818 242.6 2727.2727 246.9 2727.2727 248.6833 8181.8182 249.7 1818.1818 252.5 2727.2727 253.0 1818.1818 254.6 1818.1818 255.25 1818.1818 257.1 4545.4545 267.0 3636.3636 267.2 2727.2727 268.4 3636.3636 268.7 14545.0 269.2 4545.4545 270.9 3636.3636 273.3 2727.2727 274.9 4545.4545 277.0 2727.2727 278.6 4545.4545 279.0375 8181.8182 279.3 5454.5455 284.7 1818.1818 288.5 1818.1818 289.175 6363.6364 291.04 5454.5455 291.6 2727.2727 292.0 5454.5455 292.7 3636.3636 293.1971 40909.0 295.2 1818.1818 296.9 1818.1818 301.0 1818.1818 310.4 1818.1818 310.7667 5454.5455 311.075 6363.6364 311.4 7272.7273 312.4 4545.4545 312.8762 73636.0 313.96 15455.0 314.8 2727.2727 315.3 1818.1818 319.35 3636.3636 328.5 2727.2727 328.8 9090.9091 329.2833 6363.6364 330.779 31818.0 331.5 3636.3636 331.7 1818.1818 332.7 1818.1818 333.0 2727.2727 352.7 5454.5455 353.0333 3636.3636 354.6 5454.5455 354.8 10000.0 355.45 1818.1818 372.2 1818.1818 373.0317 115450.0 373.7 1818.1818 END IONS BEGIN IONS TITLE=GNPS2LIB00000000187 PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TXB3 (LMFA03030006) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,20-22,25H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 INCHIAUX=OYPPJMLKAYYWHH-NXJDUNGTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000187 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000187 SCANS=1239 112.5 1666.6667 127.1 2500.0 138.6 1666.6667 141.2 2500.0 151.2 1666.6667 163.0 1666.6667 165.1 1666.6667 166.7 2500.0 169.0057 650830.0 176.5 5000.0 176.9286 7500.0 177.2286 4166.6667 180.7 2500.0 181.1 2500.0 190.2 1666.6667 190.62 10833.0 191.1 2500.0 191.3 1666.6667 192.65 23333.0 193.032 26667.0 195.0331 435000.0 198.5 2500.0 198.9 1666.6667 201.0375 4166.6667 201.9 1666.6667 202.9952 89167.0 204.6 1666.6667 206.4 1666.6667 207.4 3333.3333 208.6 17500.0 209.025 35000.0 210.0 5000.0 213.1 2500.0 216.8545 15833.0 217.15 5000.0 218.8571 15833.0 219.2 4166.6667 220.85 1666.6667 223.05 4166.6667 224.8 3333.3333 225.125 2500.0 228.6 1666.6667 232.7 5000.0 233.2 1666.6667 235.1 2500.0 238.5 1666.6667 242.7538 14167.0 243.2 5833.3333 249.2 3333.3333 260.9 5833.3333 262.65 10833.0 263.0625 7500.0 263.4 1666.6667 264.5 1666.6667 264.825 2500.0 265.0 3333.3333 266.6 1666.6667 266.9333 7500.0 267.6 2500.0 269.4 1666.6667 270.8 1666.6667 272.8 2500.0 281.1 2500.0 282.6154 12500.0 283.04 11667.0 284.55 14167.0 285.0273 55000.0 286.0 2500.0 287.0 12500.0 292.725 4166.6667 295.2 3333.3333 304.6 1666.6667 304.8 1666.6667 305.1 2500.0 305.3 5833.3333 306.5 6666.6667 307.088 77500.0 307.7 15000.0 308.2 1666.6667 313.3 2500.0 322.9 11667.0 323.075 16667.0 323.3 2500.0 324.4 1666.6667 324.9 2500.0 325.15 2500.0 326.02 24167.0 326.5 1666.6667 331.5 1666.6667 346.9 2500.0 347.2 4166.6667 348.8 3333.3333 349.0375 5000.0 366.7 15833.0 367.1083 60000.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000188 PEPMASS=333.2071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=delta-12-PGJ2 (LMFA03010020) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1 INCHIAUX=TUXFWOHFPFBNEJ-GJGHEGAFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000188 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000188 SCANS=1240 163.0 2456.1404 185.0 1228.0702 202.8 1340.8521 203.1 2606.5163 207.2 6842.1053 217.2 1353.3835 219.1 1278.1955 232.7 1848.3709 233.1 3966.1654 243.1 4266.9173 260.8 1754.386 261.3 1578.9474 262.9 1560.1504 264.7 2036.3409 269.0 1459.8997 269.4 2105.2632 284.6 1058.8972 285.2 1904.7619 285.2 1904.7619 286.9 6309.5238 305.3 7543.8596 313.3 8771.9298 322.9 6484.9624 323.3 6196.7419 331.1 10000.0 349.0 12318.0 367.3 101320.0 END IONS BEGIN IONS TITLE=GNPS2LIB00000000189 PEPMASS=367.2126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-15 - -25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Delta17, 6-keto PGF1a (LMFA03010149) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h3-4,10-11,14,16-19,21,23-24H,2,5-9,12-13H2,1H3,(H,25,26)/b4-3-,11-10+/t14-,16+,17+,18+,19-/m0/s1 INCHIAUX=HFKNJQYMAGMXTR-CAPHXMBKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB00000000189 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB00000000189 SCANS=1241 121.2 5454.5455 135.35 2727.2727 159.05 6363.6364 159.775 3636.3636 161.0 4545.4545 174.85 6363.6364 175.1 5454.5455 175.3333 3636.3636 187.4 2727.2727 189.1466 1066400.0 190.9 2727.2727 191.2 9090.9091 191.5 3636.3636 197.2 2727.2727 199.0 5454.5455 200.7 6363.6364 202.8 6363.6364 203.11 8181.8182 205.3 3636.3636 206.6 2727.2727 207.2286 8181.8182 208.7 8181.8182 215.0833 15455.0 216.7 4545.4545 217.2167 26364.0 219.2 3636.3636 219.4 2727.2727 228.7 4545.4545 229.025 9090.9091 229.3667 4545.4545 229.7 2727.2727 230.8833 9090.9091 231.3 8181.8182 233.1339 801820.0 234.8333 10909.0 235.25 9090.9091 235.5 3636.3636 243.2 7272.7273 245.05 9090.9091 245.3 2727.2727 248.7 2727.2727 248.9 2727.2727 251.0 5454.5455 251.4 2727.2727 253.32 4545.4545 269.2 2727.2727 270.4 4545.4545 271.2142 1577300.0 272.7 21818.0 273.0622 63636.0 288.9 4545.4545 289.1 3636.3636 289.45 8181.8182 293.03 30000.0 293.3 8181.8182 296.775 3636.3636 297.1 3636.3636 297.3 5454.5455 297.5 5454.5455 312.65 12727.0 313.1 15455.0 315.2684 255450.0 332.8731 37273.0 333.325 18182.0 333.5667 3636.3636 END IONS BEGIN IONS TITLE=GNPS2LIB0000000018A PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Maresin 2 (LMFA04050004) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 INCHIAUX=ALWYOLKNLLFCAY-GYROAIJESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000018A USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000018A SCANS=1242 53.54563141 2126.4646 58.00548553 4152.32666 58.64797211 1986.121948 59.01247787 2338.14917 59.01333618 48063.57813 65.47714233 1891.349487 69.03414154 20861.21094 71.01343536 5009.274902 71.13250732 1909.295532 73.02915955 10346.89355 73.90401459 1957.955322 77.24827576 2189.321289 78.47457123 2263.449463 81.42623138 2373.381836 81.88860321 2008.169678 83.04982758 2305.796143 86.17860413 2259.755615 89.0796814 1959.740967 89.25010681 1994.475464 91.23856354 2844.103027 93.07076263 7911.402832 93.67073822 1981.894165 95.05004883 6216.839844 97.06591034 2058.690186 100.5944595 1942.428711 101.0605545 1851.526611 105.0707245 2987.890381 107.0863876 3409.269531 111.7545624 2195.154785 112.9853439 5020.741211 115.4746704 3027.750244 116.3197327 2031.019287 119.0864182 5220.090332 119.7935181 2314.615479 121.0655518 2494.665771 121.102005 19813.21875 123.0813217 3263.298828 123.9022446 2187.852051 129.0330505 2543.872559 131.0863037 2675.44165 131.2862701 2039.893188 133.1019287 11123.42383 134.0734406 33791.45313 143.4178314 2086.904053 147.0813141 4451.459473 147.1175995 48899.44922 149.0969086 8734.890625 151.1125793 8329.598633 157.3808289 2332.852051 159.0813599 2179.741211 159.1174164 26472.83203 160.0890045 48012.84766 161.1329803 2150.63623 162.2428131 1989.849609 163.7947388 2227.908691 165.0917358 3572.385986 167.1072693 9291.810547 169.1018219 2405.166016 171.1174774 2887.129395 173.096756 40695.22656 174.9919586 15881.43359 177.0916138 8029.126465 177.1280975 32298.62891 181.4736176 2123.776123 183.6203308 2210.758789 184.8830566 2293.787598 187.1124268 9121.40625 188.0313873 2065.980957 188.1201782 6342.219727 189.1282043 3567.101074 191.1073914 10056.04199 193.1230774 8424.359375 194.9278107 7761.734375 194.9372559 20423.04492 194.9553375 5975.222656 199.2958374 1923.936768 201.0250549 36398.28125 203.1075745 10177.23438 205.28685 2174.733398 212.2236023 2628.577148 217.0025482 115558.9844 217.2239685 2282.627441 218.0059662 3438.838135 221.1176453 20052.24609 232.1100006 25139.26367 235.0198364 2276.449707 249.112854 8776.521484 250.9935455 3967.887451 254.985733 4216.321777 270.9992676 2260.046143 276.9316406 4597.679688 276.9402771 15202.28418 278.987915 5171.686035 279.2114563 11511.15723 290.9857483 2753.654541 297.2225342 3219.618896 298.9942932 3203.305664 318.9804077 12167.62012 319.0001831 4193.23877 323.2009888 2286.608887 333.8606873 2336.605957 338.98703 11791.5459 339.0059509 4343.500488 341.0242615 2497.39917 341.2111511 2914.350342 358.9934998 8212.849609 359.22229 9284.073242 END IONS BEGIN IONS TITLE=GNPS2LIB0000000018B PEPMASS=359.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Neuroprotectin D1 (LMFA04040001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 INCHIAUX=CRDZYJSQHCXHEG-SFVBTVKNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000018B USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000018B SCANS=1243 50.74962616 2308.842529 53.25511551 2535.110352 53.4958992 2370.097656 55.01266861 2679.766357 55.4281311 2392.976563 55.87563705 2661.91748 55.94938278 3086.127686 57.03413773 4500.263184 58.49538803 2820.866211 59.01343918 41469.75781 59.53141785 3262.710938 59.96704483 2652.769775 66.38957214 2598.971436 67.14504242 2439.814453 68.26999664 2524.171387 69.03427887 3398.936768 71.11667633 2556.989746 71.72371674 2367.777344 73.89698792 2869.85498 73.89917755 3229.625488 78.67345428 2708.968262 80.40267181 3092.983643 81.88332367 2580.443848 83.05001068 2924.435547 86.51540375 2398.311768 87.75760651 2508.663086 91.23318481 2950.577148 93.03456116 118388.0234 95.04991913 3789.861816 97.06578064 3014.512207 99.24021149 2945.862305 102.2828445 3659.387939 107.086525 3668.543701 108.0581894 3725.785889 109.0657272 3414.586182 110.0372849 4472.196777 110.3970261 2416.160889 110.5385971 2862.357422 111.0814743 18829.6582 112.9855423 6327.282715 115.4663925 2535.804199 119.050148 8793.255859 123.0451508 47327.57031 123.0815506 3447.962158 127.1527252 2676.328125 132.0880585 3184.563721 133.6918488 2703.888672 134.0674438 2814.197021 135.0816345 6341.211426 136.052887 75897.66406 137.0607147 60569.86328 137.0971222 11489.44922 142.6325684 2734.775879 151.1126099 5004.779297 153.0920563 376192.1875 154.0112305 2791.028809 159.0815582 5041.814453 159.1179199 2778.901855 159.7956238 2587.064697 161.0971832 7777.6875 161.1333313 3753.886719 163.1125793 3413.353271 174.9924164 9991.082031 177.128418 7569.692383 181.0868683 8079.669922 186.3983612 3597.973633 187.1126862 3305.733154 187.781311 2537.118652 188.1206055 63128.67969 189.1284637 7402.512207 192.7243042 2581.887451 194.9281921 4466.833496 194.9333649 2967.369385 194.9374847 15629.7168 194.9557037 2861.795166 201.0253906 25053.24219 201.1285248 4562.541992 214.3969727 2780.677246 217.0030212 88754.53125 217.1598816 9335.473633 219.1390991 3498.418701 223.134201 3853.990967 227.1439209 3313.151367 239.3725586 3188.07666 243.139267 3676.297852 245.1547852 4905.664551 247.1341248 6006.452637 261.149231 5331.11377 261.7392883 2889.110107 270.999939 4204.057129 272.1416016 9872.539063 276.9319153 3971.578369 276.940918 9679.692383 278.9884949 2928.140137 279.2115479 2683.348389 290.1524658 4523.342773 290.9863281 2995.212158 297.2228394 7261.424316 298.994812 9885.036133 318.9811401 5167.01416 319.0002747 3245.80835 338.9879761 6140.745605 358.1178284 2917.072754 358.9762573 3894.833496 358.9934387 5993.183594 359.2227783 6999.762695 END IONS BEGIN IONS TITLE=GNPS2LIB0000000018C PEPMASS=343.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10(11)-EpDPE (LMFA04000035) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=YYZNJWZRJUGQCW-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000018C USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000018C SCANS=1244 53.95744705 5307.070801 54.78930664 5575.066895 55.98690033 5170.453125 57.03406525 13015.91602 58.51710892 5421.151855 59.01254654 10931.74609 59.01332855 107381.1484 61.07593536 5272.856934 63.6707077 5447.821289 64.07707977 5797.009277 65.36134338 5308.114258 69.03418732 7211.178223 69.09520721 4997.214844 70.66218567 4703.911133 71.01344299 8636.980469 72.16439819 6155.184082 72.40599823 5022.837891 73.02916718 6686.111328 74.26121521 4723.277832 75.3086319 5165.856934 77.1501236 5040.217773 80.01446533 5710.912598 81.8864212 7025.838867 83.04987335 13101.9873 85.08464813 5175.744629 91.23788452 6460.260742 95.05002594 44246.68359 99.12545013 6176.744629 102.2859955 6991.243652 102.2877579 5687.774902 109.8557281 6377.244141 110.5657196 5019.480469 111.2192917 4957.17334 115.4714661 4680.776367 119.0863571 15164.31934 119.5342636 5121.763672 120.2487869 5596.119629 121.0656281 50631.73047 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TITLE=GNPS2LIB0000000018D PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10,11-DiHDPE (LMFA04000040) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\CC(O)C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12- INCHIAUX=OAZUCYZBXHOCES-UQZHZJRSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000018D USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000018D SCANS=1245 52.07673645 2162.967285 53.48581314 2043.222656 54.10978317 2149.408447 54.47386551 2081.709229 57.03411484 6362.864258 58.00558853 19955.21289 59.01265717 4653.578613 59.01343536 49084.77344 60.05307388 2040.299683 61.36750031 2069.129639 62.75517273 2372.862793 64.20243073 1996.895386 69.0341568 3141.463135 69.32449341 1918.407349 69.56360626 2362.139893 71.01358795 5403.891113 71.04998016 2351.864014 73.02925873 159360.6406 82.85456848 2285.310303 83.0500412 4112.864258 85.02931976 7190.854492 87.04504395 2355.163574 91.23818207 3189.584717 95.05020905 12628.1582 97.06590271 2720.991943 97.64846802 2122.041748 99.0451889 9543.769531 100.680069 2277.409424 102.2882538 2496.043945 107.0864868 6996.646484 107.1499634 2115.645508 107.4971237 2191.48999 109.0657272 2105.184082 110.0371475 6011.538086 111.0450287 8131.775391 111.0813599 2603.720459 113.0606613 3300.144531 121.0659103 4827.685547 121.10215 22785.54492 125.0607681 3940.281738 131.3826904 3114.488281 135.0814972 15662.92188 135.1175537 2709.163574 137.0970306 6816.334961 138.0683899 4396.650879 139.1127014 6678.717773 147.0502319 2152.935059 147.0813446 2861.465088 147.1175842 2734.856445 149.0970764 35018.71094 149.1334534 33825.25781 151.1127472 2965.16626 153.0920258 580990.1875 154.0952759 4377.129395 155.1077118 7866.166992 161.133606 3547.013672 163.7489319 2404.515869 164.504425 2147.431885 165.0918579 8798.950195 167.1075745 38198.48047 174.9168549 2769.749023 174.9924316 4135.489258 175.0762634 5977.679199 177.1282043 2797.277344 179.1440582 5649.413574 181.0870209 4120.195313 183.102478 30917.45117 186.0460663 2123.774658 189.1283264 17663.75195 193.0869141 19953.25195 193.1234131 3170.451416 194.0950775 2359.703125 194.3211517 1979.307617 202.9872131 3427.150879 203.0230713 3092.519775 206.1624908 2638.123535 207.1390686 10449.24902 211.0977173 9241.325195 216.6243134 3817.936523 217.0031586 11116.7666 224.9781189 2208.003418 229.5534058 2880.895264 256.9836426 2514.612793 273.0154114 3119.063965 280.9847107 3783.854004 281.2276917 6956.001953 299.2376404 2567.945068 300.9904175 12971.81445 301.0105591 2881.9375 320.9968567 7745.869629 339.1105957 2285.628418 340.9831848 6099.463379 341.0025635 7017.563477 343.2278137 3373.263916 360.9902649 3092.228271 361.0091553 9340.602539 361.2385559 20429.70898 END IONS BEGIN IONS TITLE=GNPS2LIB0000000018E PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-epi-10-F4t-NeuroP (LMFA04010050) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1 INCHIAUX=JXCVDPPSQVTMJG-MBNBNMNTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000018E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000018E SCANS=1246 50.12749481 840.6842041 56.65305328 968.0852051 58.1173172 844.1656494 59.01342392 11579.8623 61.77133179 842.4898682 61.98793411 2492.421143 62.49788666 740.7267456 64.80388641 896.2109375 67.4397583 922.7789917 67.75508118 789.1124268 71.01356506 1234.174316 77.42996979 855.2207642 79.47973633 954.1868286 80.13317108 877.78302 81.89376831 854.791626 83.0500946 824.0360718 83.69670105 916.0177612 83.93954468 940.4403076 85.44670868 815.440979 85.6897583 794.9509888 87.19663239 801.1945801 87.8604126 1076.895264 91.77183533 1046.390625 93.80491638 799.4648438 94.32971191 961.8155518 98.18839264 789.803772 98.83772278 778.147583 102.3015213 1081.978027 105.6120224 865.8233032 109.0656738 1254.841919 110.0372467 43420.38281 113.3021622 919.8106079 115.4899597 888.9202881 120.0259857 782.4656372 120.3883972 825.3174438 123.0814514 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289.2174377 1808.889282 297.2223206 2513.166504 302.831665 1374.286011 309.9856567 842.5256958 315.1964111 3523.95459 316.9022827 1018.744568 319.2872314 987.1765747 323.2013245 1529.192139 333.2070313 3928.416992 334.9607544 912.3753052 341.2120972 3489.96875 359.2229004 3257.80835 377.2331848 24062.01758 END IONS BEGIN IONS TITLE=GNPS2LIB0000000018F PEPMASS=377.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=10-F4t-NeuroP (LMFA04010058) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\C/C=C\CCC(=O)O)[C@@H](O)C[C@H]1O 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NAME=(+/-)-10-HDoHE (LMFA04000027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ INCHIAUX=DDCYKEYDTGCKAS-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000018G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000018G SCANS=1248 59.01262283 2461.371338 59.01343918 45919.74609 59.35201263 2186.890869 59.54737854 2079.411377 59.75114441 2311.887451 61.04968262 2779.517822 61.23375702 2169.19458 64.33769989 2149.348877 65.74224854 2181.278564 69.03424072 6811.442871 71.0135498 3233.378906 73.15174866 2405.575195 73.89767456 2351.280762 83.05016327 3672.920654 90.70678711 2205.542236 91.23247528 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3060.415771 302.9868774 6885.587402 303.0069275 4369.984863 322.9761963 4192.59668 322.9937439 7551.257813 323.0131531 2951.883301 325.2171021 7410.864258 342.9812317 4340.714844 343.000061 4627.098145 343.0188293 6549.887207 343.2275085 6419.537598 353.6630554 2241.592285 END IONS BEGIN IONS TITLE=GNPS2LIB0000000018H PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8(E),12(Z)-10-HODE (LMFA02000436) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)/C=C/CCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11-12,15,17,19H,2-7,9-10,13-14,16H2,1H3,(H,20,21)/b11-8-,15-12+ INCHIAUX=XUDNDTZOWNNWHA-UEAALKJISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 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INCHIAUX=SEVOKGDVLLIUMT-SKSHMZPZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019E USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019E SCANS=1286 50.52200317 2192.907471 51.05069351 2345.639893 55.99914551 2333.647949 57.03422165 3290.584473 59.01340485 20898.87109 60.03801346 2167.786865 60.04461288 2779.123047 65.17856598 2513.767334 69.0343399 6277.524902 81.62312317 2205.721436 81.88645935 2462.829346 82.40162659 2959.810059 83.05008698 2504.052002 84.24242401 2604.644043 97.5141449 2534.653076 99.33357239 2086.412598 107.0866013 2842.749268 110.582756 2187.630371 112.9854736 2518.703857 115.4715118 2841.593506 115.9624557 2191.184814 119.0865402 4191.256348 121.1021957 106914.0313 125.2050858 2265.747803 129.9671783 2187.431885 132.6283264 2020.077393 134.6790466 2344.193848 135.1178894 5745.270996 136.1756744 2071.450195 147.117981 2975.396729 148.1327972 2560.13916 149.0970917 7073.310547 149.1334686 14437.44043 159.1176605 5635.742676 161.1333923 3227.962891 165.1284027 5190.351563 173.1334229 3094.106689 174.9159241 3792.363281 175.1127014 6715.134277 175.1489716 3215.397949 177.0921173 4743.677734 177.12854 12597.94629 190.640564 2293.867432 191.1077881 3333.194824 191.1439819 2982.287842 193.1233215 97078.40625 195.2286682 2121.822998 201.0252686 5204.428223 202.8697662 2472.748047 221.1182709 17862.73828 227.1804199 5113.882324 229.7145996 2175.910645 262.9943542 3085.498047 268.8781128 2138.27124 281.2276917 24594.24219 283.0002441 5730.56543 302.98703 4876.572266 305.1343384 2323.243408 322.9759827 3603.780273 322.9928589 7144.211914 323.0119629 3123.412109 324.9960938 2510.91748 325.2171936 6116.152344 328.834259 2162.890137 342.9811707 3225.271973 342.9996643 2939.05127 343.0190735 2990.237061 343.2280579 6299.477539 353.5447693 2594.450928 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019F PEPMASS=295.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Coriolic acid (LMFA02000154) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ INCHIAUX=HNICUWMFWZBIFP-BSZOFBHHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019F USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019F SCANS=1287 51.33001328 1100.766846 52.30027771 1045.449829 52.78746796 1141.040283 53.95603943 1115.081421 56.78697586 975.8364868 57.68572235 1155.984131 59.01344299 5003.628906 59.70714569 1083.822998 63.73664474 1256.552368 73.91412354 1337.916748 74.50546265 1138.608032 76.32781219 1123.003418 81.900177 1086.427856 83.2028656 1059.452759 85.93084717 1025.452393 91.25343323 1166.781006 92.79598999 1057.19104 94.13375854 1088.009521 102.303299 922.7730103 106.0409088 3005.603027 108.2951279 978.5899048 109.7746658 1077.538696 112.9854507 4271.239746 113.097084 10724.38184 114.936203 1287.441772 116.9344482 1089.413696 123.901886 3758.696289 125.9002914 2493.321533 129.1187897 1227.620483 132.0635681 1117.79834 136.9299469 1366.618164 141.5189972 1136.449951 158.938858 6937.637207 160.001709 1031.868774 168.9204559 1324.913574 170.8182068 1073.461548 171.6346741 1084.605347 177.1281128 3096.862061 179.1440582 9172.511719 181.1233978 4091.414551 194.9735718 22862.9375 195.1389618 212191.5313 196.1423645 2152.228516 196.9719086 10500.68945 203.8685455 1338.011597 203.9390869 1397.668335 205.3426819 1087.248535 205.8668365 2533.623047 205.9374084 1709.137329 210.9988708 1299.213501 212.901474 1399.940796 220.7938232 1376.481567 226.1083221 1163.14856 226.993515 1211.224243 228.9886017 1586.003784 229.4736328 1244.171631 230.9858551 2991.048584 233.2276154 3462.693848 234.9824524 3737.938232 234.998703 1261.077637 246.9991302 1471.366211 251.237915 4474.85498 254.9863434 7935.719238 255.0046997 5996.89209 255.0247345 1664.03833 266.9872437 1903.198608 274.9944763 7205.60791 275.0114746 3350.569824 275.2017822 1245.156006 277.2172241 206907.3438 278.2206421 4080.170654 293.2120056 2066.619629 293.6248779 1266.612061 294.869873 1843.891602 294.980835 7561.785645 295.0003967 4970.298828 295.1746521 2825.031982 295.2277222 620135.5 296.2311707 10942.65723 296.8437805 1551.1698 302.8374023 1656.615723 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019G PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-HOTrE (LMFA02000029) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=KLLGGGQNRTVBSU-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019G USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019G SCANS=1288 50.54309845 1468.825195 52.12478256 1550.34314 54.4883194 1428.761719 54.74324417 1795.453003 58.45301819 1390.841187 58.65687561 1465.758301 59.01343155 4750.28125 59.28469849 1734.606445 59.39253998 1624.434204 59.6476593 1670.251953 63.88027191 1431.666382 65.88197327 1690.547485 67.90159607 1546.751587 68.06015015 1473.526367 69.86540222 1626.23645 71.08192444 1787.261841 71.60307312 1650.244751 83.6272049 1967.356323 86.01087189 1662.308594 91.26488495 1796.79126 96.96006775 7537.543457 102.843895 1767.165771 106.0409622 2462.512451 108.3865738 2196.02832 111.0813293 4600.709473 112.9855728 2132.768799 113.0971375 3883.346436 116.9365997 1868.538818 117.2780762 1741.161011 120.2305603 1847.831909 122.2245789 1888.890381 123.9018402 8525.47168 131.4201202 2011.474609 131.6850433 1579.514526 146.2867432 1981.197998 152.1729126 1803.26123 155.9700012 1646.317383 167.1072693 3235.219238 169.1233826 2322.613525 179.107605 3026.355469 179.1439209 10112.24902 181.1232452 2026.455566 191.1075439 4661.063477 192.1155396 7356.940918 193.1595917 20273.90625 194.973526 42600.87109 195.138916 158896.0156 196.1466675 31796.88086 198.8628235 1761.233276 203.8687897 5026.507324 203.9392548 5977.277344 205.1232147 9542.580078 205.1595612 6396.840332 210.7524261 1710.238159 211.1339569 4752.390137 221.1545105 3337.213135 223.1338806 113568.0859 224.1415863 5927.012207 228.1365509 6366.640625 228.9899292 2063.282715 229.8793945 1880.031738 231.2117767 6584.019043 232.9839783 2181.641113 233.0029144 2945.986816 235.1346588 1607.784912 236.1059265 3417.689209 244.9839935 3677.540283 249.1858673 29490.20898 249.2223816 6309.167969 252.989975 4052.352783 253.0091705 3746.944092 256.1318359 8832.765625 259.6760559 1765.963013 265.2172852 11440.92285 272.979248 5532.180664 272.995575 9571.335938 273.0156555 3032.698486 275.2014465 102792.6641 276.2055969 2130.146484 292.8718567 2032.633301 292.9848328 10191.99707 293.0038757 3961.203857 293.0211487 3799.861572 293.1795044 59897.98438 293.2121887 472478.5625 294.2151489 7845.42627 302.8359985 3921.240479 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019H PEPMASS=293.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-Oxo-ODE (LMFA02000016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ INCHIAUX=JHXAZBBVQSRKJR-BSZOFBHHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019H USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019H SCANS=1289 51.86534119 1562.831299 52.57048798 1358.434814 53.43958664 1716.826294 55.37094116 1688.976563 57.03414154 10299.42969 59.01264572 3090.442627 59.01342392 21631.61328 63.19613266 1662.077515 64.45533752 1591.927734 67.03806305 2098.973389 70.41242981 1611.338745 81.89360046 1720.568115 87.80810547 1951.607666 91.24695587 1977.108887 92.65988922 1605.876099 92.67520142 1631.460449 96.96005249 6926.821777 97.06589508 3149.571045 99.6696167 1640.147705 102.2972107 1624.016357 109.0658264 7617.429199 109.0693359 1745.5177 113.097168 201702.2188 113.8124695 1555.572266 115.4832535 2584.879639 116.8971786 1916.522705 125.0971375 2657.061279 130.9925537 1913.478882 131.393692 1768.460693 131.4806061 1824.743164 135.1178284 7698.664551 139.1128998 11297.00391 141.0921326 3931.57251 141.1286621 2114.10083 149.0971527 5598.605469 153.0920105 2135.640381 155.1076813 2704.304443 157.9195404 1935.268066 161.8407135 1722.960693 165.1283722 1976.559937 167.1077118 48143.93359 172.416153 1681.437378 177.1284943 13069.47754 179.1077118 43226.66016 180.5548096 1545.694336 183.3241882 1856.977295 192.1156921 9158.383789 192.9234772 7599.725586 193.1232452 3164.721191 193.1597595 21574.64258 193.9550323 1822.911377 194.9212036 3975.626953 194.9871979 1563.824341 195.1390533 36883.16406 195.1755524 5284.285645 205.0864258 1813.647217 212.2599945 1857.812744 221.1545563 7164.199707 221.1906586 1763.348633 232.9840851 2614.943848 233.0032196 3165.936035 235.1340637 2436.290283 236.1055603 5219.414551 237.0038757 1671.405151 244.9842377 3744.729248 249.1859741 27179.49805 249.2223816 58648.69141 249.7353668 1819.948853 252.9890747 7680.458008 253.0092926 2115.69165 272.9794312 9171.942383 272.9953918 9722.447266 273.0159912 3070.865234 275.2020874 11180.51367 278.533905 1810.82666 291.6265259 1992.42627 292.984436 13934.90234 293.0016174 7644.294922 293.021637 1977.985474 293.1801453 41270.59766 293.2123413 1129818.125 294.2154846 14172.55176 294.3194885 1764.689819 294.8112488 2547.003174 302.834198 4468.702148 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019I PEPMASS=291.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-oxo-OTrE (LMFA02000028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(=O)/C=C/C=C\CCCCCCCC(=O)O INCHI=InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+ INCHIAUX=BNMYUQILBYIYOG-JDTPQGGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019I USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019I SCANS=1293 51.12192154 32542.76563 52.01616669 30924.80469 57.03417206 120461.4375 59.01346207 206974.2969 59.57281494 29916.61328 62.87864685 39123.27344 68.53299713 32850.46875 69.10397339 30505.43164 71.01348877 41040.26953 72.26296997 35344.70313 73.06079865 31020.44141 79.05613708 33170.70703 83.04995728 79857.69531 91.2485199 32179.60547 94.73056793 34244.08594 95.05013275 55988.71094 108.2673416 39473.44141 109.0658112 57443.19922 111.0815125 2035827.0 113.09729 48961.12891 119.2198944 35911.69922 122.9624863 38465.95703 125.2692947 35182.15234 130.262207 32717.68945 135.1177216 74317.17188 137.0970764 104703.3438 139.1126709 44167.87891 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INCHI=InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=DZUXGQBLFALXCR-PUCCXBQTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019T USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019T SCANS=1304 51.17773819 3062.905029 53.79308319 3372.109863 54.0376358 3443.484131 56.25286102 2928.812988 59.01351929 4767.643555 61.07804871 3217.883545 62.01454544 3516.5896 71.01358032 11818.0459 73.90373993 3623.710693 73.90514374 4151.319336 77.93042755 3282.485107 100.3227844 3079.209473 102.2891159 4139.347168 112.3088226 3120.497803 150.1711731 3364.521484 151.1990509 3394.031494 167.1441498 5452.848633 171.1026764 4139.415527 175.8523865 3233.754883 183.1388855 9775.015625 183.3903961 3846.882324 186.3140411 3280.979248 192.9586945 3921.091553 193.1598511 7294.356445 195.1753387 10922.63965 205.1234131 3332.437744 209.1545563 8663.732422 211.1339569 90804.91406 219.1390533 42472.63281 222.7894897 3764.862793 235.3327789 3960.241455 237.1495819 95186.67188 245.6114044 3394.04248 249.2224274 14466.44434 255.1602783 12318.16699 257.227417 6454.646484 263.2016602 10108.62598 265.2174683 31408.65234 274.901886 3704.255859 275.2016296 21243.33594 275.2380066 10676.61328 283.2277527 9652.099609 291.2328491 22391.48242 293.2123108 276618.5938 294.215332 5952.601074 301.2173767 72570.41406 311.2229004 652069.8125 312.2261353 10978.14551 319.2278748 161166.9375 337.2385864 103786.6797 350.3585815 3276.573975 355.2490845 980433.5 356.2526245 15530.17871 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019U PEPMASS=353.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha (LMFA03110001) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-NAPLMKITSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019U USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019U SCANS=1305 56.335849761963 3305.2336425781 59.013397216797 16373.32421875 59.383480072021 3582.0048828125 60.986568450928 3623.5947265625 68.539237976074 3444.0822753906 70.489349365234 3298.6689453125 70.765296936035 3269.9829101562 71.013595581055 15629.609375 73.90446472168 4327.4013671875 75.561790466309 3305.6330566406 76.419364929199 3223.4672851562 77.533332824707 3308.630859375 79.718933105469 2970.9184570312 80.187316894531 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5076.455078125 353.23352050781 926671.8125 354.23706054688 15133.471679688 359.68545532227 3430.1472167969 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019V PEPMASS=351.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-iso-PGF3alpha (LMFA03110007) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 INCHIAUX=SAKGBZWJAIABSY-PJCXKLBTSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019V USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019V SCANS=1306 54.99524307 2259.412109 55.88515854 2071.077881 57.03406906 2002.701538 58.41031265 2049.416504 59.01347733 13025.83496 59.41918182 2214.410156 60.30844116 2129.636475 63.34220505 2010.248291 64.13189697 2236.854736 67.23414612 2125.586182 67.59387207 2161.102783 67.6735611 1943.945923 69.03444672 4030.831543 70.00804901 2203.678467 70.44461823 2332.225586 71.01365662 13795.88867 72.39620209 2117.958008 73.51563263 1981.549072 73.90757751 2435.473877 78.36948395 2095.309814 83.05010986 9326.094727 86.6866684 2467.541016 91.14750671 2403.745117 91.24468231 2856.301758 97.06582642 6626.633301 102.5843048 2176.595215 105.0709991 2945.59375 110.0373383 2683.380859 111.0814285 20148.66016 111.6096191 2239.494141 113.0607681 2287.733154 115.4788818 2271.010254 115.4822159 2581.278809 119.0504379 3115.216064 119.0866547 5474.516113 124.4300308 2886.751953 128.0796204 2107.268066 131.3905792 2930.93457 132.8815918 2095.853271 135.6763763 2430.634277 137.0971375 9839.44043 139.0763245 6001.243164 147.1177979 5345.883789 149.0970917 2560.250488 150.8293304 2143.538818 151.9021301 2257.397949 155.2696381 2269.83374 163.1125946 7920.621582 163.149353 2089.570801 165.1284485 23362.4082 169.0870514 4698.775391 169.8639374 2012.814575 171.1026764 50297.94141 173.1334534 19867.56445 174.92836 2734.966309 175.1128082 11396.9375 181.123291 15802.61816 183.11763 2805.149902 191.1077576 26790.72852 191.1282806 2354.982178 191.1441498 40771.76172 192.9586029 10448.93164 193.0867767 5494.351563 193.1233368 72748.79688 195.1025696 4395.795898 199.1132507 3653.493164 199.1493988 7367.493164 201.0250244 2791.636719 201.0921936 4576.853027 201.1287079 6935.583008 207.1390076 5748.672852 209.1183472 69900.82813 209.1547852 9436.1875 217.1233826 36576.49219 217.1599121 11403.42773 217.1962738 2699.202881 219.1026306 67974.11719 219.1390076 5921.644043 221.118454 8922.543945 227.1077728 3203.656738 227.1808014 12881.06445 235.1340179 42731.85156 238.1209717 29999.54883 243.1758728 2556.306885 245.1183472 25947.5957 245.1910858 84269.64844 253.1448059 7342.978027 253.1962585 50610.17578 261.1861572 24813.16992 263.1289368 6884.025391 263.2017517 4621.078613 264.1367798 2387.987305 268.7854004 2557.016846 271.1703796 15502.02246 271.2068787 33930.23438 279.1965637 13519.18359 287.2019653 6000.317383 289.1809998 73995.22656 297.177124 3473.887939 297.1860657 39268.83594 304.2687988 2219.604248 307.1915894 183296.7031 308.1940308 3005.485596 310.5499268 2220.626465 315.1965942 20995.69336 333.2071838 26455.89258 343.0323486 2394.466797 351.2177734 504878.875 352.2210083 10303.52832 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019W PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-15-HEPE (LMFA03070032) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+ INCHIAUX=WLKCSMCLEKGITB-XWJJKCKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019W USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019W SCANS=1307 52.3779335 1751.492188 55.51199722 2152.76001 56.13156128 2119.717773 57.03400803 4297.543457 59.01334381 31609.99805 64.75889587 2303.498291 65.5343399 1818.906738 69.03408813 2564.801514 73.90435028 2161.29248 74.45819855 2081.530273 75.85338593 1879.628296 79.64051819 1717.809082 81.88905334 1870.367798 83.05000305 2697.780762 84.3549118 2153.45874 84.52545166 1791.889404 86.19561005 1847.280762 91.23969269 2080.050293 98.89041901 1948.308594 107.0863037 4460.75 107.1792831 1682.7854 109.0656891 13523.0957 110.0864639 1807.037109 111.0449142 5186.974121 111.081337 24849.17773 118.0358429 2121.797607 121.065567 23435.16992 121.1019745 4801.154785 127.0761871 102402.2969 128.3528442 1826.410645 133.1018982 5956.027344 133.4149323 1908.47229 133.9099274 1841.094849 135.1175079 5601.013184 137.0604095 6419.473145 139.2952881 1785.385498 147.1173248 1919.019653 149.133194 7085.001953 150.8266144 2078.499023 152.9967346 1870.614868 155.0710297 186296.1406 156.9321747 1947.903076 161.1332245 165318.5 163.1487579 6661.90332 164.9174042 1675.840698 168.6632385 1618.626831 169.0865021 2085.644287 169.991684 1774.617676 171.1024323 3950.024414 171.1611481 1703.089966 172.4187317 1869.980469 174.920639 2365.597412 175.1488037 3214.458252 187.1175842 1777.297852 188.0121307 1932.386597 189.1280212 5943.595703 190.1358795 4008.878174 197.1182404 2620.668701 201.1644135 21079.54688 205.1593933 2209.669189 210.9986115 2174.372559 220.9858704 1989.866821 222.8383026 4541.253418 227.0140076 2030.370728 228.9892426 2396.869141 232.9837494 3289.013184 234.9753723 2240.545898 248.7286377 1852.007568 248.9960938 2597.386719 255.2113953 59264.89844 256.9838562 8363.636719 257.0038147 2498.944336 273.2217407 9870.40918 276.9898071 11039.41309 277.0091553 2037.253906 277.0311279 1890.091553 288.9909973 2242.846436 296.9797058 2735.635498 296.9962463 8659.586914 297.0146484 4233.462402 299.2009583 24419.16992 316.9831238 6899.612305 317.2115479 28375.58594 317.5522156 2300.431396 END IONS BEGIN IONS TITLE=GNPS2LIB0000000019X PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HETE (LMFA03060087) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=JSFATNQSLKRBCI-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB0000000019X USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB0000000019X SCANS=1308 57.034339904785 3347.7734375 57.915946960449 2192.5578613281 59.013385772705 31457.318359375 67.128402709961 2016.7135009766 88.354782104492 2572.41796875 99.081527709961 6171.5932617188 102.29493713379 2917.2563476562 113.0969543457 25898.13671875 121.10201263428 16157.123046875 131.3938293457 2857.8022460938 133.10256958008 2657.6530761719 139.11351013184 3772.5686035156 147.11795043945 2853.3464355469 149.13316345215 3791.8132324219 161.01011657715 3765.0615234375 171.38314819336 2270.8000488281 175.14892578125 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281.2274475 36013.22656 282.9813843 5312.280273 282.9999695 9380.579102 285.1860657 14181.11328 287.2015076 7378.271973 299.2380066 42077.44531 302.9862976 9511.279297 303.006073 4722.972656 322.9932251 8755.94043 323.0125122 4105.526855 325.217041 12639.90918 342.9804382 6421.799316 343.0004578 7118.719238 343.0186157 6092.889648 343.2276306 44957.76563 END IONS BEGIN IONS TITLE=GNPS2LIB000000001A7 PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=19,20-DiHDPE (LMFA04000043) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCC(O)C(O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14- INCHIAUX=FFXKPSNQCPNORO-MBYQGORISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001A7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001A7 SCANS=1318 50.01488495 2724.665527 52.25225449 3088.757324 53.69424438 2774.342285 57.03417587 33022.91016 59.01343536 32447.4668 69.03443909 3611.903076 71.01361847 5461.01416 71.0499649 12404.63086 81.65957642 2574.447266 81.88434601 2744.204346 82.35102844 2551.195557 82.51878357 2627.588135 83.0501709 3280.122559 83.87547302 2867.318359 84.01737213 2623.908203 85.02939606 12824.87012 87.04502106 197254.2344 87.20381927 3832.279541 93.07072449 2975.033203 96.33435822 3178.175537 97.06590271 4158.637695 101.0607605 13580.01953 102.2852402 3572.454834 105.0708237 3484.527588 107.086586 11966.87012 108.5211563 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ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16-HETE (LMFA03060105) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC(O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14- INCHIAUX=JEKNPVYFNMZRJG-UFINWASNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001AC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001AC SCANS=1323 54.244243621826 7215.4809570312 59.013454437256 96564.078125 74.058708190918 8068.7490234375 83.050498962402 9851.095703125 85.065841674805 15541.864257812 99.081413269043 55563.38671875 107.0864944458 15336.2421875 119.08708953857 10985.951171875 121.10229492188 10448.45703125 135.1181640625 49064.32421875 147.1183013916 9418.4638671875 161.13401794434 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NAME=Resolvin D5 (LMFA04030003) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-13,16-17,20-21,23-24H,2,4,14-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=CFOFZYMMJZILHE-XGTWDWJNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BB SCANS=1358 51.00561142 2222.115723 57.03406906 11804.59863 57.36881638 1981.220215 57.37530136 1936.622681 58.79562378 2023.679443 59.01247406 2778.158691 59.01333237 55351.50781 59.44775772 1630.771973 64.9074707 1825.145752 65.52503204 1805.166748 67.07391357 1696.971313 69.0342865 5915.61377 73.89671326 2029.683228 74.04660034 1926.158936 75.37397003 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USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BG SCANS=1363 55.014766693115 1970.3792724609 59.013088226318 1722.0255126953 61.630062103271 1546.5386962891 71.013053894043 2385.1459960938 83.050033569336 17924.30078125 99.082221984863 2066.7883300781 105.07089233398 3115.3605957031 112.98540496826 2655.1809082031 113.09648895264 3821.9125976562 120.05773925781 1826.7174072266 121.0659866333 3934.9582519531 123.08129882812 2901.2365722656 136.70820617676 1700.9647216797 137.09680175781 7990.8671875 143.07122802734 7612.2333984375 149.060546875 1830.9263916016 163.11277770996 44216.41796875 166.91090393066 1918.8432617188 185.0710144043 1694.91796875 187.14907836914 5789.7973632812 189.12870788574 5925.3017578125 205.16033935547 10131.211914062 207.1025390625 51423.10546875 210.90132141113 4768.669921875 215.10897827148 3128.9963378906 215.50811767578 3125.3850097656 223.16963195801 3131.46484375 233.11822509766 7657.70703125 245.19073486328 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INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 INCHIAUX=VNYSSYRCGWBHLG-CTOJTRLNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BH SCANS=1364 50.13860321 1598.111572 50.6200943 1302.224487 50.98643875 1283.764404 53.84638214 1342.203735 54.33986282 1183.633667 55.20880508 1134.466675 55.21916962 1464.265259 55.26918411 1182.279053 57.03414917 10616.47363 58.91517639 1190.642212 59.01276016 11023.55469 59.0134697 204521.5625 60.02518082 1303.950439 60.6298027 1295.935791 65.08123016 1220.370605 65.97556305 1469.834717 67.7684021 1330.835571 69.03437805 10122.70117 69.33563232 1295.187866 69.62679291 1293.972534 71.01361847 95960.01563 71.32762909 1356.489868 72.48905182 1211.251221 73.89626312 1434.524536 74.65739441 1223.799072 81.03430176 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315.9777222 1428.609985 317.2122498 60215.17969 334.976532 3126.831543 334.9941406 5091.814941 335.0130615 2584.961914 335.2229919 85140.67188 344.361908 1315.062012 355.1921997 1521.360352 END IONS BEGIN IONS TITLE=GNPS2LIB000000001BI PEPMASS=335.2228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=6-trans-LTB4 (LMFA03020013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 INCHIAUX=VNYSSYRCGWBHLG-UKNWISKWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BI 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342.980896 4929.833008 342.9999695 8886.308594 343.0185852 5785.553711 343.2278137 3761.685791 END IONS BEGIN IONS TITLE=GNPS2LIB000000001BK PEPMASS=361.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7,17-DiHDPA (LMFA04030019) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCCC(=O)O INCHI=InChI=1S/C22H34O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-12,16-17,20-21,23-24H,2,4,9,13-15,18-19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+/t20-,21+/m0/s1 INCHIAUX=JUBMLVBCKBUAQW-STWMVWSJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BK 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K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H32O5/c1-2-3-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17-,18+,19-/m0/s1 INCHIAUX=KNYRCWXIALLYKC-FDZRAGPDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BV SCANS=1379 54.02418137 2317.51123 54.97358322 2435.099365 57.03414154 3639.269775 58.24533463 2261.7229 58.30832672 2436.485352 59.01347351 7135.916504 59.6235733 2313.592285 62.4307251 2287.528809 63.7430687 2380.356445 70.38116455 2360.545654 71.01361847 4079.816406 72.78099823 2242.043701 73.60653687 2993.359863 73.90187836 2875.613037 76.19786072 2424.686768 78.60206604 2348.116455 83.05007935 3745.360107 84.14585114 2729.818604 84.96536255 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IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HDoHE (LMFA04000026) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ INCHIAUX=ZHBVYDMSPDDAKE-VTIZNUJUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BW SCANS=1382 52.30597305 1581.486694 54.03624344 1699.542969 60.81741333 1423.728638 61.96565247 1601.057129 64.76886749 1331.112061 66.10330963 1407.641602 67.05502319 1469.318726 68.16725922 1472.535156 69.0341568 2166.86377 71.24888611 1604.745117 82.31773376 1416.362793 82.872612 1453.206543 83.05004883 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5124.701172 343.0188293 5559.591797 END IONS BEGIN IONS TITLE=GNPS2LIB000000001BX PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)-8-HEPE (LMFA03070028) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,14-11-,16-13+ INCHIAUX=WLOUCHKFBGGNEB-GXIKJMEPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BX SCANS=1383 51.3190155 2730.246826 51.41168976 2531.390137 51.67277908 2284.595459 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A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\C=C\C(O)C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ INCHIAUX=NLUNAYAEIJYXRB-HEJOTXCHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BY SCANS=1384 50.130355834961 3747.6223144531 54.214115142822 3660.6125488281 57.033996582031 6656.0288085938 59.013416290283 27673.302734375 65.762336730957 3465.5522460938 69.0341796875 4078.5634765625 71.381355285645 3703.435546875 82.956573486328 3652.2468261719 109.06584167481 10992.036132812 111.04514312744 6589.2700195312 111.0814743042 41902.91015625 117.07157897949 4037.4304199219 127.07630157471 76980.8984375 137.06062316894 8082.5288085938 155.07125854492 237912.390625 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INCHI=InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13+ INCHIAUX=SKIQVURLERJJCK-SFULQBOPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001BZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001BZ SCANS=1385 54.07217407 2734.331787 54.9250679 3041.770508 55.51556778 2894.596436 58.15559387 3026.369385 59.01346207 20437.9375 61.07616043 3135.754395 64.72795105 2788.252441 64.85218048 2922.681885 66.61328125 2939.822754 68.42955017 3231.148682 71.0135498 2955.177246 78.11486053 3066.652832 84.56425476 2856.920166 100.7132874 3210.381836 100.8344345 3212.685303 102.2849655 2962.66333 107.2113419 3007.01709 111.0814285 9021.806641 113.0972977 3981.498047 115.4721985 3898.67334 127.1127548 7037.682617 127.5941772 3287.423584 134.8032379 3342.031006 141.0164795 3959.283447 146.6203461 3154.728027 157.0869446 584578.75 163.149231 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3364382.5 298.2468872 41870.82422 END IONS BEGIN IONS TITLE=GNPS2LIB000000001C5 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10,13-TriHODE (LMFA02000483) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/[C@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=ADHVWICOFLYDST-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001C5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001C5 SCANS=1396 50.19952774 4031.85498 53.18901825 4230.075195 54.14672852 4339.532227 55.0184021 4070.320313 57.02563477 3445.088135 57.0334549 3570.586426 57.03413773 32992.67188 59.01343536 5778.784668 64.12588501 3867.878418 65.3327179 3760.115967 69.03427124 19775.63477 69.37872314 3949.179932 69.63541412 3574.77417 81.37054443 3750.241455 84.021492 7065.415527 85.02931976 429428.7188 91.24485779 3593.329102 93.67069244 4110.302246 97.0295105 22123.2832 102.3038864 4967.081543 119.086441 13901.3125 119.4270782 3988.049561 122.7559662 4953.536133 125.0970535 9089.459961 131.4033661 4727.116211 137.0970459 191402.2344 144.6806793 3589.489014 151.2443237 3894.262939 153.0921021 4431.202637 155.1075745 13472.37012 157.2258759 4532.234375 158.4394836 3717.245361 158.8906097 3874.32666 171.1025085 1438017.625 172.1058502 9026.875 181.2747955 4825.171875 195.1384888 4135.794922 199.0975647 5162.056641 200.1051331 10180.80273 201.1131134 83953.78125 205.7973175 5030.971191 213.1131287 15288.67578 220.4517975 4856.43457 221.118042 5517.54248 225.3284912 4206.189453 233.0195923 4269.856934 239.1286774 35195.56641 291.1964417 49267.12891 302.8355103 11908.51465 309.2070618 20370.79102 317.0597534 3729.630127 327.2175293 1167242.375 328.2206421 22450.40625 END IONS BEGIN IONS TITLE=GNPS2LIB000000001C6 PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,12,13-TriHOME (LMFA02000014) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MDIUMSLCYIJBQC-MVFSOIOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001C6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001C6 SCANS=1397 53.43371201 4340.48291 53.70133209 3632.851074 55.8373642 3711.253662 55.88652802 3873.830078 57.03415298 7617.626953 61.40095901 3850.946533 66.15949249 4403.624023 67.75795746 3766.431396 72.2628479 3805.184326 73.90985107 4762.228027 77.74945068 4007.974609 81.37458801 4010.081543 81.89529419 4062.0 84.73032379 4150.853516 85.16573334 3855.651611 88.84774017 4322.863281 94.51184845 4384.109375 95.10092926 4019.197754 99.08152771 61251.66797 101.2267685 3899.430176 109.0656738 5321.155273 125.0970535 15414.29102 126.921051 4338.870117 127.1127853 13707.94141 129.0921783 6153.562988 129.8607483 3931.762451 131.3943481 3850.216064 132.8682251 4031.998535 133.7629089 3840.551514 139.1123505 4075.675293 140.8416595 4389.244141 141.1103516 4186.018555 144.9025116 4055.106689 152.4438477 4075.855957 153.0461884 4299.658203 155.1440735 11595.98145 165.1281433 5225.882813 167.1071167 4632.873535 167.144104 24302.58203 168.1492615 4198.927246 171.1026306 29636.13477 173.3145142 4105.38623 183.138916 72427.17969 185.1184998 6119.591309 193.1232147 34502.42969 199.1339111 11589.54199 201.149231 5629.057617 207.1003876 5017.147949 209.1183777 29298.45117 211.1339417 1037816.0 212.1374207 7005.068848 218.9632874 4222.862305 220.7851563 3965.545898 225.8616638 4954.64209 229.1444855 828785.375 230.1479797 8065.010742 293.2124329 38952.32031 294.7226257 4761.234863 302.0984192 4358.937988 302.8320923 7891.01416 309.2071228 5474.668945 311.2228699 49883.24609 329.2333984 1836285.875 330.2365112 34961.70703 342.1153564 4675.46582 END IONS BEGIN IONS TITLE=GNPS2LIB000000001C7 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid (LMFA02000021) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h3-4,9,12,15-16,18-20,23H,2,5-8,10-11,13-14H2,1H3,(H,21,22)/b4-3-,12-9-/t15-,16+,18-/m1/s1 INCHIAUX=KFINXCASWPGHEW-YQFBSDGMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001C7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001C7 SCANS=1398 50.90542221 3462.384033 51.95625305 4300.228027 56.07809448 3388.963623 58.59956741 4106.256836 59.01341248 19906.78711 61.08280563 3930.619385 64.09468842 3739.077148 67.42842102 3513.323242 69.03429413 10850.82617 76.46537018 4008.479004 89.2576828 3725.959473 94.63562012 3930.695557 99.30227661 3578.750732 99.64780426 3814.671387 102.2895203 4640.07373 102.2986221 5345.699707 108.0579529 4571.538574 108.2499847 4095.319824 110.7151871 4080.570801 119.0864716 63422.28906 125.0969772 26269.20703 129.0490875 3851.285889 135.0815277 22125.57617 137.0970612 384170.1875 145.8614655 4193.671875 148.9216919 3709.088379 155.1078339 6601.008789 171.1025391 1306346.625 172.105835 5243.474609 172.8562164 4608.441406 183.1026917 5317.44043 184.353714 4356.268555 185.1179047 8196.260742 199.0977631 5703.65918 201.1131592 434017.7813 204.1919556 4626.697754 213.1131744 52196.28516 218.1963806 3851.695801 221.4128723 3990.8125 229.1961212 5335.86084 255.0626221 4976.939941 266.9897461 4407.102051 273.1861267 17566.63281 291.1966858 31070.08594 302.8352051 9384.791992 309.2071838 32222.60156 314.3958435 4004.606445 327.2176514 109982.2813 END IONS BEGIN IONS TITLE=GNPS2LIB000000001C8 PEPMASS=329.2333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,10S,11R-trihydroxy-12Z-octadecenoic acid (LMFA02000011) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\[C@@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m1/s1 INCHIAUX=JHGVFGJXFVIYSM-BSHMHQBXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001C8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001C8 SCANS=1399 50.75666428 3314.928955 50.80784988 3187.366943 51.94132233 2992.91748 52.45420837 3039.119629 52.65489197 3268.773682 53.85468674 2992.468018 57.23747635 3378.943115 60.27378464 3280.540283 60.40842056 2939.705322 61.63938141 2972.158691 61.87140656 3028.102051 67.04262543 3360.171875 68.17350006 2750.542725 69.76113892 3094.279053 70.93647003 3083.452637 73.39299774 2881.554443 73.91475677 4774.813965 83.56040955 3136.250488 84.98352814 2985.874512 85.31735229 3002.003662 85.70133209 2973.06665 91.25180054 4808.3125 99.51533508 3193.062988 102.3032455 4164.466309 115.4912109 3941.19751 121.102066 5882.202148 125.097084 17831.66406 127.1127853 30063.69336 136.6212616 3051.842041 138.7193451 3016.854492 139.1127777 88318.51563 143.1075134 7006.777344 150.8459473 3477.467529 155.1077118 25440.31836 157.12323 12310.87402 161.853363 2963.510254 165.0919952 10868.66797 171.1026459 518506.5313 172.105835 6738.260742 174.9993744 3346.385254 183.1026611 6924.099121 185.1183624 12295.82813 199.0975342 10402.60645 201.1132507 664320.5 202.1165466 9370.407227 203.9872894 3769.231201 213.1131592 11876.60742 239.4873047 3271.480957 244.3416443 3284.49292 268.9848938 5477.850098 272.8665466 3438.429932 275.2016602 47470.23438 288.9908752 5485.766602 293.2122803 70776.47656 302.8363037 5989.063477 304.163208 3954.615234 309.2067566 7355.838379 311.2229309 97090.69531 329.0030212 4445.563965 329.2333984 1494982.0 330.2365417 26086.16992 END IONS BEGIN IONS TITLE=GNPS2LIB000000001C9 PEPMASS=313.2384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9,10-DiHOME (LMFA02000229) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(O)C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7- INCHIAUX=XEBKSQSGNGRGDW-YFHOEESVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001C9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001C9 SCANS=1400 51.12759781 2294.302246 53.76473999 1991.449585 55.95578384 2134.927734 57.03422928 2523.752686 57.13130569 2061.186523 57.2578392 2172.424072 57.45759964 2133.372559 59.01339722 2043.973755 63.34548187 2412.763672 64.87393188 2386.701416 73.90766907 2755.771484 74.44134521 2135.16748 81.89207458 2549.029297 83.05012512 2382.780518 83.94510651 2237.295898 96.54991913 2165.335693 99.08139801 2151.304932 102.293541 3433.783447 114.8860474 2276.368164 116.610054 2288.42749 120.7556992 2525.27002 123.3304825 2254.837402 125.0970764 14047.44629 127.112793 10315.73633 139.1127167 5507.266602 155.1077271 15632.43945 157.123291 7721.004395 165.0920715 22427.20117 171.1026764 71887.02344 183.1025391 8110.37793 188.2966461 2437.001953 199.0975037 22354.43164 201.113266 921071.0625 202.116745 8099.765625 205.2991791 2510.473633 208.6351471 2294.824707 210.8842316 3263.406494 212.8817902 7693.526367 215.0515594 3577.945313 233.2274933 2727.354248 244.9845276 6458.132813 252.9894104 4028.623047 267.3069458 2577.911377 272.9790649 10980.89453 272.9962463 9482.976563 273.0152588 2558.009277 276.3113403 2321.455811 277.2173157 106433.0391 292.9845581 5649.056641 293.0026855 7101.097656 295.2278442 126507.0703 296.2312622 4004.194336 302.8321838 4827.812012 311.2229614 9246.813477 312.9917908 4578.483398 313.010498 4088.713867 313.2385864 916213.8125 314.2415161 10855.63965 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CA PEPMASS=315.1966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=threo-9,10-Dihydroxystearic acid (LMFA01050527) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 INCHIAUX=VACHUYIREGFMSP-IAGOWNOFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CA SCANS=1401 53.003768920898 1273.9613037109 57.247985839844 1130.7280273438 58.005573272705 3160.4333496094 59.012680053711 1776.7438964844 59.013484954834 18390.701171875 60.849781036377 1165.0418701172 72.32120513916 1357.4072265625 73.029289245605 1336.1177978516 73.89330291748 1417.4722900391 75.008575439453 2903.1623535156 77.425666809082 1210.9561767578 78.958854675293 5205.8486328125 79.847877502441 1158.4937744141 83.129585266113 1171.2551269531 94.501319885254 1371.1668701172 95.359405517578 1258.9456787109 96.96981048584 1791.5520019531 97.235969543457 1155.5419921875 102.27495574951 1402.2197265625 106.55585479736 1307.033203125 112.98561096191 1377.7092285156 114.93611907959 2562.2561035156 116.93466949463 1523.3309326172 116.99597167969 1263.6613769531 125.09719085693 5412.435546875 127.11293029785 26839.2421875 129.32446289062 1525.0804443359 130.3191986084 1420.9526367188 139.11315917969 3491.6931152344 141.12860107422 37573.73046875 143.10777282715 14182.46875 149.69009399414 1291.931640625 153.12855529785 2398.4135742188 155.10783386231 17115.111328125 157.12341308594 12294.700195312 157.3229675293 1179.4165039062 157.79393005371 1231.4006347656 165.09196472168 2159.0817871094 169.12341308594 2286.9091796875 170.98712158203 1790.1533203125 171.00637817383 2312.9985351562 171.10275268555 32662.37890625 171.13922119141 20278.158203125 174.89744567871 1509.8580322266 182.98753356934 1739.0296630859 188.98553466797 1675.8537597656 190.98762512207 2558.3361816406 190.99249267578 2101.7097167969 195.62585449219 1380.0867919922 199.09790039062 1778.1993408203 200.85977172852 1215.7449951172 201.11340332031 21379.306640625 206.98774719238 2631.0903320312 210.99899291992 2423.7355957031 214.83293151856 2248.0024414062 214.88316345215 1611.5773925781 215.20237731934 4712.671875 216.20024108887 1421.7211914062 216.98973083496 1595.4404296875 220.98529052734 1476.6975097656 225.77789306641 1525.5238037109 226.99383544922 2294.8610839844 228.98910522461 4381.94921875 234.982421875 4564.5498046875 235.00004577637 2341.1638183594 239.23818969727 5201.4868164062 244.98435974121 2009.6260986328 246.99891662598 1535.4582519531 251.23803710938 4470.8325195312 253.25389099121 3033.8046875 254.8759765625 1665.7291259766 254.98860168457 4396.1362304688 257.11563110352 1701.1271972656 266.98654174805 11712.620117188 267.23315429688 2825.8039550781 269.24890136719 3001.9431152344 274.9944152832 4245.1684570312 277.21701049805 1679.6632080078 279.23309326172 32081.001953125 283.22830200195 1922.3883056641 294.98150634766 7402.8999023438 295.00085449219 3528.1743164062 295.22821044922 11207.88671875 297.24374389648 198723.921875 298.24676513672 4168.8442382812 305.76907348633 1213.4567871094 311.22311401367 4160.423828125 313.16125488281 1370.0168457031 313.23880004883 85200.5546875 314.98751831055 6645.4536132812 315.0071105957 2500.994140625 315.13708496094 2649.3273925781 315.25424194336 633309.1875 316.25787353516 11737.576171875 317.04357910156 1854.6301269531 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CB PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S,12S,13S-trihydroxy-10E,15Z-octadecadienoic acid (LMFA02000022) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17-/m0/s1 INCHIAUX=MKYUCBXUUSZMQB-SZTSADAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CB SCANS=1402 50.86601257 3185.058594 55.8836174 4887.699219 57.03417206 5543.547363 59.01340103 5033.09668 60.22235107 3437.820068 81.89024353 5560.584961 85.02935791 28114.97656 95.04988098 6748.036133 95.67995453 4223.475098 97.06586456 46410.35547 98.12968445 3494.773193 102.2917709 3998.967285 106.3437195 4779.750977 108.9839478 3543.836426 112.0848389 3310.912842 121.7004395 3402.080811 125.0970459 4189.345703 127.0765457 4474.342285 127.1127396 7036.120605 131.1400909 3402.654541 131.387558 3601.795166 132.4116516 3828.452637 137.0972748 3834.150879 150.8255005 3570.933594 155.1077881 16350.55664 155.1442413 8171.875488 160.7225647 3557.663574 165.1282654 18582.24805 167.1440887 5739.504395 167.5023956 3389.982178 171.1026611 85455.64844 177.1283112 13980.62793 183.1389313 50064.62109 185.1182251 29206.34766 193.1234131 17882.13086 197.1182709 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NAME=(+/-)8,9-EpETrE-d11 (LMFA03080027) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C/C=C\CC1OC1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=DBWQSCSXHFNTMO-BCEMLEMNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CM USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CM SCANS=1418 51.74548721 3023.650146 52.39530563 3496.875488 56.68384171 2979.032471 57.95597076 2831.158691 59.01267242 3768.51709 59.01348114 47967.21484 63.82966614 3209.638916 63.97585678 3390.833252 65.90019989 2947.086426 68.31557465 3329.681885 68.8866806 2989.719482 69.03435516 167425.1875 77.46661377 3763.05957 81.88644409 4089.28125 83.05013275 4186.038574 89.77766418 3672.88208 93.07089996 3923.760986 93.22953796 3324.037354 97.43356323 3204.317383 102.2904587 3195.680176 106.9308777 3347.405273 109.0658569 6444.530762 111.0451431 5516.30127 111.0815811 11690.32031 112.372406 3204.433105 115.4726105 4406.310059 123.0815887 49864.14453 125.0971146 5592.246094 127.0765076 67600.64844 128.082901 3583.067383 131.3820953 3378.440918 137.0606995 3682.084717 138.1818848 17381.18164 139.0764465 17841.27344 139.1124573 3388.519043 144.8972321 3221.764893 146.4747162 3880.211914 149.0606842 5407.615723 149.2812805 3501.943115 150.8212738 4024.348877 155.0714111 76970.10156 156.9458923 3186.319824 164.6586761 3862.481201 167.0713043 48220.88281 167.250473 4032.966064 167.683548 4068.463623 167.7084503 3254.905273 171.1027374 4839.717773 174.2182922 66678.42969 174.912735 3643.718262 181.0874481 4038.341064 184.108963 3868.544678 188.2338104 4561.369629 190.2132416 36911.56641 192.9766235 3881.734131 202.213501 8383.388672 204.2289124 5598.995605 214.2498169 29030.03906 232.2605286 9230.373047 240.2653809 11993.66992 268.296814 74728.1875 283.0003662 3665.194092 286.3072205 19990.23438 290.9869995 12871.96387 302.302887 6582.61084 310.9761353 4167.818359 310.9936523 5550.296387 312.286499 44722.27344 312.5988464 3722.987061 319.7527771 3586.287354 320.0952454 3463.565674 330.2970581 84387.17969 330.981781 6700.876465 330.9994507 5363.991699 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CN PEPMASS=364.3024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8,12-iso-iPF2alpha-VI-d11 (LMFA03110364) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCC(=O)O)[C@@H](O)C[C@H]1O INCHI=InChI=1S/C20H34O5/c1-2-3-4-5-6-7-10-16-17(19(23)14-18(16)22)13-12-15(21)9-8-11-20(24)25/h6-7,12-13,15-19,21-23H,2-5,8-11,14H2,1H3,(H,24,25)/b7-6-,13-12+/t15?,16-,17+,18+,19-/m0/s1/i1D3,2D2,3D2,4D2,5D2 INCHIAUX=RZCPXIZGLPAGEV-JVUJZTPFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CN SCANS=1419 57.03412628 2522.56665 57.77827454 1392.730347 59.01271439 2194.232422 59.0134964 25399.7207 62.93767548 1458.873291 68.07554626 1776.797363 68.34150696 1510.796753 69.03443909 2496.075684 71.01361847 10701.67773 74.36949158 1768.045776 75.38280487 1732.88501 78.00522614 1415.593384 80.47682953 1760.557617 90.04808807 1469.463989 90.81676483 1483.2229 95.12857819 1710.127319 97.7450943 1483.619141 98.96755981 1414.933838 104.4506073 1569.766235 106.7809677 1784.221313 107.3320847 1593.591797 108.0581436 3774.026123 113.0243988 1827.584961 113.8968582 1314.998291 114.3371964 1645.670654 115.0400696 221548.5 116.0432892 3366.125488 116.8971939 1473.478271 117.8013382 1354.168579 129.0556335 2869.217529 134.4318237 1504.078125 141.0557251 1686.095337 144.088623 1713.664795 155.30336 1481.014771 160.58078 1567.362793 162.1052551 2879.803467 163.2002869 1434.696777 164.197525 2451.019775 175.3438263 1714.643799 186.2180176 2780.999512 188.6587524 1654.937866 200.9456787 2215.735352 200.9547577 6798.637207 201.025589 30740.48047 204.2290649 14661.38867 211.2277832 3063.366455 212.2340698 11740.21582 215.5778656 1549.159668 216.2284546 2398.549072 220.8192749 1583.853149 220.9950104 1670.754028 228.2653809 1686.249268 229.2379761 1969.184204 230.2446747 40437.12109 240.2653961 5638.249023 258.2759399 42386.76953 265.2745972 4484.166016 266.2810974 23379.8418 274.2709351 18596.47852 276.2865295 1775.003662 283.2486877 2042.36084 284.2552185 6311.30957 284.2917175 54752.42188 292.2814941 5308.330566 298.8223572 1662.943726 300.2862549 8326.522461 301.2593994 3792.993896 302.2658081 68108.40625 302.3020325 2035.191895 309.2650146 9584.150391 310.2709351 17212.21484 320.2763062 150233.5156 327.2754822 5288.814453 328.2814941 56013.49219 346.2919922 72745.97656 359.9344482 1694.025024 364.3027039 230378.5781 365.3059998 2747.798096 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CO PEPMASS=296.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13-Oxo-ODE-d3 (LMFA02000454) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])C(=O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/i7D,9D,15D INCHIAUX=JHXAZBBVQSRKJR-POQBIENVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CO SCANS=1420 50.34522247 1975.202393 51.32331467 2365.576416 52.76626968 2296.991943 55.88353729 2197.782959 57.2364006 2048.164795 58.04049301 4586.530762 58.25883484 2158.725342 59.0134964 19056.57031 62.88887405 2316.214355 74.04767609 2174.770264 74.68611145 2304.045166 90.43556976 2152.467041 91.24137115 3889.503174 97.06591034 3134.6875 102.2918015 2737.542236 108.0261536 2283.419189 109.0658417 3163.604492 110.072052 7221.954102 113.0972137 54018.39063 114.1034317 137616.0781 115.1069183 3588.807373 115.1097031 41744.22266 115.4764404 2623.766357 115.4784927 2095.42334 123.8106079 2209.200195 131.3870392 2658.474365 131.9091797 2125.427734 134.4075775 1949.634644 135.0519562 1919.245483 136.3288879 1996.156982 137.1302795 4872.681641 138.0592041 2158.994385 138.1364288 2122.361328 138.3673706 2030.411987 140.1191101 9338.098633 140.6050415 2552.462646 141.1253662 5251.626953 142.5068817 2244.242432 145.8488617 2238.24707 151.109848 3956.43457 152.9882202 2121.144287 154.0986328 2343.113281 162.5318909 1874.56958 168.11409 11851.23828 169.1203156 26584.52734 170.1266327 17821.22461 179.1412811 6597.702148 180.1140594 14795.60742 180.1472931 8713.216797 181.1203766 40532.80859 182.1264343 8993.121094 193.6145172 2344.921631 197.1516266 2927.854248 198.15802 47444.11719 198.1944733 4356.858398 198.6423035 2202.900391 199.8705139 2147.435791 214.896759 2502.506592 216.6909485 2029.985474 224.2098999 2538.067627 224.9190369 2175.247803 248.9959564 3100.98584 252.241394 64209.18359 256.9845886 7867.726563 264.087677 7159.401855 276.9906616 7008.992676 277.2145691 5799.336426 278.2208862 9875.800781 283.711853 2223.854004 294.6173706 3570.906006 295.2247009 15505.6377 296.1140442 5231.63623 296.2310181 1434656.625 296.9972534 8397.761719 297.0154419 2929.468994 297.1531372 17662.97461 297.2349548 19621.37305 297.2438965 3679.240967 297.858429 2544.187988 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CP PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=(+/-)12(13)-EpOME-d4 (LMFA02000456) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCCCCC(=O)O)=C(\[2H])CC1([2H])OC1([2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/i8D,11D,16D,17D INCHIAUX=CCPPLLJZDQAOHD-LZHWIENRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CP SCANS=1425 54.02285004 1552.171387 55.76454926 2033.206055 56.95689011 1575.057617 58.04059601 1799.313721 59.01346588 36128.27344 61.5974884 1709.331299 64.2824173 1662.502197 69.48786926 1707.366089 80.78848267 1701.430054 83.05031586 2030.206909 85.98433685 1889.584351 100.0879745 2488.034912 106.9836426 1719.873047 113.097496 1758.583374 114.1035004 9654.646484 115.1098251 6987.221191 115.4841766 2203.091309 116.9957733 2086.839111 131.1045532 2183.051514 131.395874 2321.307373 137.5148926 1711.24292 140.7398834 1689.657715 145.0471649 1709.912476 151.1921692 2045.436157 158.7672882 2023.228027 160.2182617 1744.794189 174.9925385 18390.02539 180.1472931 5680.234863 180.1755524 1780.960205 182.1629639 6501.763672 183.1364136 1893.240479 183.1690674 4837.075684 184.1422882 3249.466064 185.1516724 37891.5 185.9065552 1815.460205 187.6928253 1875.602539 191.9202423 1809.869629 194.9880981 2071.521484 197.1518707 11984.2373 198.1580505 266365.4375 199.161499 6060.011719 201.1852112 1883.51709 201.9186707 3941.537598 204.9896698 2759.797852 205.8304291 6290.319824 210.998703 3245.076904 214.9938354 2434.222656 215.4455566 3509.020264 217.0030823 98239.60938 218.9877319 4818.188477 232.9838104 2462.824951 237.2528381 1933.603271 238.9935608 9070.295898 250.9938202 2299.252686 255.2633209 6978.439941 258.9995728 9630.612305 262.2250061 1913.057739 278.9862976 26221.47461 279.006073 6229.842285 279.0248108 1721.402222 279.2297974 2525.237305 280.2362671 87312.35156 281.2424927 203197.3594 282.2459106 3917.624756 282.9944458 2359.668457 296.2310486 2534.160156 298.9764404 4983.89502 298.9927979 20292.85156 299.0124512 5504.95752 299.1488953 3233.844727 299.1630249 79852.5625 299.2528076 475846.9688 299.9968872 2832.063965 300.1662903 2453.052246 300.2569885 8454.353516 301.4524231 2003.37207 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CQ PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=13S-HODE-(d4) (LMFA02000236) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])CCCCCCCC(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1/i7D,9D,15D,17D INCHIAUX=HNICUWMFWZBIFP-QEYKCUBVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CQ SCANS=1426 56.61781693 1785.602173 56.69977188 1901.092407 59.01278687 5556.725586 59.01348877 104641.3906 59.72164917 1879.164917 63.02968979 2208.578613 70.46408844 2048.822754 70.787117 1923.810181 73.25931549 2283.81543 78.95875549 2664.165283 79.55040741 2151.831055 81.17835236 1972.431152 81.89433289 2764.36499 91.24643707 3121.173828 94.58068848 1957.542603 103.3284988 1855.084106 105.8607635 2186.30835 109.8810043 2149.240967 110.2479477 2161.144775 110.3466797 2210.553467 110.9887238 2040.892944 114.1035385 6040.873047 115.4832535 2132.677979 118.2071838 2544.606445 120.4726105 1997.626221 125.2110519 1879.579468 125.5872879 2424.172363 129.1380768 1844.692505 135.3138275 1940.646851 161.469223 1992.230591 162.2125854 1984.915771 172.1089325 4117.637695 174.932724 2389.718262 174.9924927 85313.48438 175.9957275 2701.900146 180.1471252 2111.521729 182.1630402 4693.17041 182.5703278 2728.675781 182.9878082 1995.418823 183.1694489 3314.528564 193.2357788 2234.035889 197.1517487 4559.007324 198.1580353 204901.5625 199.1612396 3291.354492 201.9184875 6056.294434 205.8302307 7438.137207 217.0031281 415377.25 217.6644592 2317.831299 218.0066681 13493.14453 218.9879456 2637.197998 232.9848328 3107.266113 236.814621 2142.83667 237.2226257 3931.25293 238.9940796 9248.854492 255.2629395 4437.495117 258.9996338 5927.290527 273.736969 2119.248535 278.9864807 10418.18945 279.0056458 4611.568848 280.2363586 69805.88281 281.2123718 6718.417969 281.2426147 154022.2344 282.2458496 4391.42627 295.6352234 3070.628174 298.9761047 5368.867188 298.9934692 13343.78711 299.0126648 2182.705322 299.1490784 4006.994141 299.1524048 2857.345947 299.1630554 49445.92969 299.2228088 9070.137695 299.2530212 586345.875 300.2565002 9830.15918 318.0252075 2322.053223 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CR PEPMASS=357.2585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=8-isoPGF2alpha-d4 (LMFA03110353) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-FLRLWOSLSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CR SCANS=1427 50.7376976 2810.704102 54.80545044 2730.811523 56.58204269 2773.517822 57.94816208 3120.662842 58.33451843 2883.837646 59.01348114 16343.7002 59.11836624 2740.043457 60.01978302 7046.244629 61.06540298 3223.624268 62.00978088 2832.413818 71.0136261 13821.31543 71.63023376 3319.999756 73.84034729 3211.443604 73.90727234 5531.542969 77.59835815 3102.904297 82.58400726 3069.045654 83.0501709 5126.547852 87.69692993 2805.794922 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[M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]/C(CCCCC)=C(\[2H])CC([2H])(O)C([2H])(O)CCCCCCCC(=O)O INCHI=InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/i7D,10D,16D,17D INCHIAUX=XEBKSQSGNGRGDW-LRVICGPYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CS SCANS=1428 50.81012726 944.4412842 54.28998184 887.1883545 57.79700089 1008.3479 59.0134697 7728.206543 60.66743088 1115.664185 61.22054672 953.2507935 62.92653275 921.960022 66.00582123 968.8518066 66.18226624 967.890686 73.90940857 948.7608032 73.91053772 1185.665283 74.63196564 853.6437378 74.80404663 997.6312866 77.08078003 913.609314 78.00648499 881.9996338 80.07813263 877.1556396 80.8225708 1043.744629 81.89448547 1178.461914 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202.1197052 16957.80078 202.9937439 1189.098511 203.1258698 326595.25 204.1290741 17733.27148 207.9521637 1707.940918 212.3157654 1011.254639 216.3167725 1053.902588 222.8391876 6075.480469 228.989502 2841.411377 232.9845886 2039.835327 233.0039368 1597.096191 234.9762573 1517.927734 236.9981995 2132.339844 247.0003815 1284.296631 248.9962616 3211.258789 256.3635864 950.1491699 256.9844666 10235.34766 257.0036316 1799.575684 266.9865112 1141.497925 268.9847717 2666.005371 269.0037231 1092.243896 276.9905396 11035.60254 277.0095825 1961.17688 280.2361755 9761.271484 281.2425232 25425.51563 296.9797363 4172.928711 296.9971313 8288.415039 297.0168762 1528.275391 298.2468872 1502.344849 299.2530518 43737.16797 302.8284302 988.5773315 314.2421265 1715.174927 314.9109497 1078.869629 316.9836121 8919.426758 317.0030823 2604.531006 317.0231934 2030.895386 317.2633362 371684.2188 318.2669983 6372.00293 323.3432617 1204.628418 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CT PEPMASS=299.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=9S-HODE-d4 (LMFA02000231) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCCCCC(=O)O)=C(\[2H])CCCCC INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1/i6D,8D,14D,17D INCHIAUX=NPDSHTNEKLQQIJ-VKLCZNAWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CT SCANS=1429 52.70809555 2806.929932 54.42654037 3104.941895 54.95357132 2856.421387 58.0404892 3544.965576 59.0134697 125849.3828 59.5585556 2849.361084 60.39775467 2815.466064 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230.1367493 3054.477539 231.0058899 2898.119873 232.6724548 2760.749268 232.9842224 3232.693604 237.2524872 6353.929688 238.9936218 9189.740234 250.9936371 3989.592041 255.2631226 3136.416992 259.0006104 7157.047852 263.2320557 3583.151611 266.9793396 2813.197998 267.9146118 3209.651123 278.9868164 12846.49316 279.0062561 6074.503418 279.747467 3342.571045 280.2362671 217735.375 281.2425537 594056.9375 282.2461243 14561.3125 284.6960449 2778.951416 294.3694458 2886.471191 298.9763489 6778.60791 298.9944458 12106.86035 299.1630554 40074.98438 299.2530518 584914.5 300.21521 3220.557861 300.2564087 10731.90723 304.3014832 3029.889648 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CU PEPMASS=339.2479 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=LTB4-d4 (LMFA03020030) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C/C=C/[C@H](O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1/i6D,9D,11D,15D INCHIAUX=VNYSSYRCGWBHLG-PHKHWAPOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CU SCANS=1430 57.03414536 6848.669922 58.04047394 7137.054199 59.01348495 175921.0625 59.0467453 2872.516846 59.59305573 1952.887451 60.01977539 13447.96094 60.69659424 1623.119873 66.43856049 1620.649536 69.03434753 6806.57959 69.06754303 1622.595093 69.70565033 2107.074463 70.04066467 4313.866699 71.01364136 79509.5625 71.09528351 2068.445313 71.82978821 1772.879639 72.01985168 2517.379639 78.68289948 1475.170898 78.6855011 1770.660034 83.05027771 2067.780273 84.05638123 2028.46936 86.07204437 3075.345703 88.42713165 1664.974365 92.97699738 3262.692627 94.04112244 1721.818115 96.05659485 1784.344482 97.06275177 2003.723877 99.63848114 1725.552612 108.0566559 2704.197021 109.0657883 3653.851074 110.0721893 9207.885742 111.0784607 4508.144043 112.0513916 1959.572144 113.0244064 6696.010742 115.0400238 3820.255371 116.8973083 2499.605469 124.0877228 7635.263672 125.094101 35366.41797 129.0557404 9970.422852 130.0619659 38779.71484 135.1148376 2689.779785 136.0876923 6790.129883 136.9669495 19137.10742 137.0940247 8366.361328 141.0553436 2070.332031 142.0617981 3148.680176 152.1194153 1831.925903 153.0557404 3056.111816 153.1220093 2741.584961 153.1254272 39349.92969 154.0621185 3142.486816 154.8792419 1957.913086 155.0684967 2821.475098 155.1412201 3245.447021 156.0773468 2557.768799 157.0839691 2834.507324 162.1034546 3064.777588 163.109787 7018.569824 165.1618042 9183.785156 166.1678009 4227.270996 170.9867706 1779.220947 174.9047241 1839.875977 174.992157 1732.743652 178.0981445 1875.367188 179.1047058 9651.273438 180.077713 1808.184692 180.9568329 11122.97168 181.0094757 2552.570557 181.0839691 2291.113281 182.0931702 6873.632324 182.9873199 2762.294678 183.0997009 10554.46875 196.1091461 3835.451172 197.115387 155249.5938 204.9895935 2092.126221 206.0935211 2370.235596 206.1993561 14158.20508 207.2057037 12888.25977 217.0914459 1826.463623 232.98526 1620.634888 235.5189667 1994.049683 243.7653503 1939.574707 244.28479 2543.517822 247.9568939 1692.649658 249.2164764 4987.518555 250.9937134 4217.918457 254.9865265 1935.091064 258.2306213 3234.600342 258.9828186 2514.039307 270.9818726 2522.775635 276.2410583 4250.203613 277.2480469 12999.85547 278.9884949 7240.116211 298.9945374 11118.66016 303.2268982 3521.068604 318.9819641 10469.90527 319.0012207 4788.206543 320.2310181 12849.62305 321.2373352 38230.5 338.9882507 3988.768799 339.0075073 2935.709717 339.1999207 43218.21875 339.2478333 61331.91797 363.7602844 1985.148071 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CV PEPMASS=337.2322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGB2-d4 (LMFA03010251) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\CC1=C(/C=C/[C@@H](O)CCCCC)CCC1=O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1/i5D2,8D2 INCHIAUX=PRFXRIUZNKLRHM-GKNRUGNGSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CV SCANS=1431 52.5876236 1253.841187 54.53344345 1366.368896 57.03414536 3003.463867 57.39292908 1321.447388 59.01350021 7584.963379 59.18989182 1384.165649 60.05169678 1365.211792 68.34977722 1474.694092 81.89297485 1534.57019 91.24441528 1722.824585 91.36650085 1239.600098 102.2942352 1661.496948 102.2960358 1746.043335 109.0658188 3604.097656 110.072113 17796.43359 111.078476 12040.93262 111.0814285 4207.923828 113.0971832 69893.85156 114.1035004 2294.922119 115.4820099 1955.821289 118.8581848 1340.822266 122.0722961 2691.219482 123.0785065 2429.474365 123.0812302 1616.203003 132.4524841 1342.479248 134.9895782 1422.05249 135.8278503 1326.866943 137.0939636 1817.696167 137.0969849 2076.579102 139.1096649 3092.456543 163.1128387 4307.792969 166.1313629 1653.803589 167.1379395 19683.61133 169.2463379 1308.810913 174.9316559 1514.647217 179.0147858 1459.14563 179.1379852 107367.4688 186.1051178 1769.46106 187.1277618 9275.558594 189.1434631 5884.74707 193.0081329 2499.985107 193.1534576 3589.240967 195.1692505 18361.60156 199.1277771 6028.599121 204.1156158 20652.94727 205.3000793 1614.999634 206.1312103 28674.26563 207.1392822 2087.403564 210.1215057 1917.213623 211.1278229 40908.38672 213.0144806 2538.221924 213.1435242 11578.29688 215.0517731 1580.684082 221.1484833 11764.9834 222.4455566 1449.950073 223.1278687 8707.991211 225.143631 8832.828125 232.9841919 2120.397705 236.7588043 2571.984131 237.1434631 1948.905762 237.183548 2051.403564 239.1592255 130426.9063 240.162735 1780.863281 241.5807343 1470.375977 243.1904755 1804.325439 248.9957581 2483.729004 255.2331085 2151.139404 256.4555969 1631.606934 256.9845886 10524.20313 265.6900024 1339.781616 268.9847412 2514.774902 275.2319031 19933.36133 276.9907227 9569.922852 284.9591064 1435.399414 288.9910583 2596.302246 293.2424316 7388.710449 294.9390869 3419.194336 295.2217407 5692.680176 296.9792175 4032.396729 296.9971924 4924.183594 301.2111816 6362.969238 306.9823303 1622.321899 316.9847717 5427.373047 317.0039368 2350.193848 319.2217407 86355.25 336.9920959 4454.888184 337.0098572 1673.86438 337.2066345 5238.394531 337.2324524 221870.3125 338.2365112 2300.472168 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CW PEPMASS=357.2585 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGF2alpha-d4 (LMFA03010006) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O)C([2H])([2H])CC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1/i5D2,8D2 INCHIAUX=PXGPLTODNUVGFL-MKIWGZNBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CW 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260.8095398 3343.147705 267.2268982 26454.96094 269.2425842 10563.85547 270.2680359 2789.797119 276.2413635 9052.194336 277.2112427 10344.69922 277.2476196 47518.89844 285.2375793 16305.16895 293.2428284 6169.147461 294.2156067 11565.03711 295.2217712 213992.1719 295.2581482 9776.080078 302.2204895 4463.39502 302.829895 3672.953613 303.2267456 41375.35938 312.2262573 31953.47461 313.2324829 417769.4063 314.2380981 5377.411621 318.5801697 3710.44458 321.2375183 60012.14844 321.975708 3295.760986 327.1559143 3600.227295 339.2477722 60702.87891 354.7254333 3257.768311 356.3971252 3102.54126 357.258728 414572.2188 358.2629089 6430.681641 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CX PEPMASS=356.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A4-d5 (LMFA03040013) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])CCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1/i1D3,2D2 INCHIAUX=IXAQOQZEOGMIQS-YUMLLTTFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CX SCANS=1433 57.03422546 3023.932373 59.01264572 2846.776123 59.01347351 40606.59375 61.83955002 1926.21228 64.18073273 1666.516357 68.37493896 2045.488892 69.03429413 11338.63477 71.01359558 8158.362305 71.65848541 1848.427979 72.32494354 1726.233521 73.02942657 1960.489258 73.9072876 1938.073975 81.03438568 3131.707764 83.05013275 5850.099121 85.02934265 1951.969116 90.63928986 1734.404175 91.05516052 3478.569092 91.2460022 1995.648071 93.03469086 1771.10083 93.88973999 1778.255127 95.05024719 11565.61523 96.94320679 1811.379272 97.02957153 3248.391846 97.06607056 2959.764648 99.04518127 23735.53516 101.0608063 2793.630127 104.1128616 7049.935547 104.5828247 1930.689209 106.0425491 3680.071045 107.0866394 2937.856934 109.0472565 1908.605347 109.0658188 3577.453369 113.0608292 3617.730225 115.0400391 332362.8438 116.8973846 3604.49585 117.0709305 11331.2207 118.1285248 12084.38184 119.0501022 2363.107666 121.0658951 2740.612793 123.0818481 2127.259766 133.065979 9391.290039 133.4680328 1878.861572 135.0815887 85267.99219 136.0847473 2115.906982 139.0764618 2210.453369 140.5398712 1965.782349 143.0349426 7475.657227 143.0712585 4305.117188 143.561142 2067.597656 144.0427704 23035.43164 144.1442566 11849.89063 145.0506592 6005.455566 147.0818329 3733.203125 148.6131744 1994.260742 149.8010101 2069.37085 150.8299561 2227.032715 151.8729401 2185.790283 154.1649933 3576.220459 165.4508057 2033.296509 165.5908813 2022.276123 166.1651154 2777.160645 168.1805878 6855.175781 169.0871124 5218.37793 170.1599731 3803.555664 175.1129608 1931.113159 178.1652374 2576.167236 179.7454529 1734.255981 180.1804504 4680.410645 181.1304016 1874.856079 184.1752319 3776.193604 189.128479 14759.05957 192.9585114 7112.617676 193.0868225 3100.871338 194.1962128 9451.894531 196.1753845 2152.223389 204.1805878 13693.31055 207.1390076 3098.646484 215.1076202 3051.054688 218.6645203 1951.800415 219.1026001 3548.242188 222.1912842 201564.2656 223.0610199 2091.905518 223.1947174 2522.451416 233.1184998 5346.651367 237.6298523 2112.838379 240.2019806 65020.80859 250.986145 2008.095093 251.2455292 2143.316406 258.227417 2686.263916 271.7545166 2029.070313 276.2382202 24107.65625 294.2488403 12571.30859 309.9886169 2167.452393 312.2593384 5272.508789 320.2282104 4464.65332 338.2398071 2593.554688 338.7704468 2031.993408 356.2492676 5705.04248 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CY PEPMASS=380.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D1-d5 (LMFA04030017) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1/i1D3,2D2 INCHIAUX=OIWTWACQMDFHJG-CLQVKFETSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CY SCANS=1440 52.84733582 814.0683594 54.23664856 834.4857788 58.79590225 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82382.20313 142.12854 4203.904785 145.065979 3929.845215 163.0764771 13703.02832 164.1493073 2876.005615 164.412796 868.4967651 166.4089661 899.2578125 169.93396 915.5532227 174.9202271 998.2490234 174.9925079 5941.41748 175.076355 2095.157227 176.1493073 4081.663818 185.0819702 1104.550659 190.1652679 1144.361938 192.7664032 923.7680664 194.1597443 2877.502441 202.1649323 1526.65332 202.3337097 1282.443115 217.0031128 126705.5781 220.1756134 96470.78906 220.1819611 1929.167603 238.1862793 25342.32813 246.1498871 1061.645142 271.2666016 822.1188965 307.2990112 931.9050903 316.9327393 1525.203369 320.9825134 900.4390259 338.9977722 999.6514893 END IONS BEGIN IONS TITLE=GNPS2LIB000000001CZ PEPMASS=380.2491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Resolvin D2-d5 (LMFA04030020) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O INCHI=InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1/i1D3,2D2 INCHIAUX=IKFAUGXNBOBQDM-XNSNRJMHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001CZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001CZ SCANS=1441 51.63598251 3020.300537 52.49407578 2377.286133 56.82393646 2882.950928 57.03419495 13178.04688 59.01265717 2876.806641 59.01347733 55218.58594 61.78131485 2726.992676 67.04025269 2827.987305 69.0332489 3325.605469 69.03432465 64946.87891 69.91529846 2630.108154 71.0136795 3449.740723 72.89421082 2708.728271 74.36234283 2790.120605 79.15717316 2712.145264 83.05008698 11399.59961 91.05522919 4139.130859 91.24865723 3864.318115 93.03456879 2612.886475 93.19432068 2629.234131 95.0502243 23601.83984 97.02957153 3464.48291 97.065979 16720.98047 97.39352417 2738.372314 99.22969818 3066.404053 101.212677 2546.534912 102.2991333 3539.26123 107.0865936 10443.49414 108.0580139 7982.762695 109.0659409 19437.05664 110.1750336 3014.28833 111.0815277 4481.420898 112.05233 2484.668213 112.7932968 2884.029053 113.0608749 81583.11719 114.1766129 2436.657959 115.4857178 3960.473877 116.1127625 2718.953613 116.3356857 2539.285645 116.9643631 2438.560547 117.0672379 2505.583008 119.0502243 8606.167969 119.0866547 15523.9248 121.0659332 13183.86426 123.0814972 5014.401367 128.8628998 2911.260254 129.7702179 2717.721924 132.1079254 6122.336426 133.1021423 13943.34375 134.0737457 4815.817383 135.0815735 24114.43555 137.097168 8621.503906 138.4752197 3128.493164 141.0557556 91030.10938 144.1078491 3672.41333 146.1235504 20301.87695 147.081665 11917.29102 149.0971832 27139.38281 150.8403473 2813.274414 154.7893677 2527.037354 158.123291 3690.999756 159.1178894 16192.00488 161.097229 15835.0791 163.0765991 3435.757568 163.1128082 5755.817871 164.1229553 2805.145752 168.1441803 3314.424805 174.1048889 2917.56958 174.9384613 2999.614014 174.9923401 4110.098145 175.0764771 244191.8594 175.1130524 3521.214111 178.6988678 2614.75415 179.1075592 6449.245605 180.9578705 2960.975098 183.1025848 4610.254883 187.112915 4309.084961 187.1493378 6347.919434 189.1286774 9296.274414 191.3505707 2723.705078 194.1600037 3377.162598 195.6001282 3554.468506 197.1336517 9501.53418 202.1648865 4552.257324 203.1441498 18673.30469 204.1806488 11286.94238 207.1027069 4759.836426 215.1442719 47494.625 217.0031281 102182.7813 220.1756134 6804.661133 231.1390686 3629.535889 231.9473724 3181.605957 233.1185608 3413.778076 238.1856384 5046.245605 246.2603149 3006.039307 247.4207764 3392.654541 259.1341553 13969.73633 270.1261597 2774.799561 277.1445313 9518.03125 300.2382507 6550.80957 302.839386 3760.525635 380.2490845 9426.083984 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D0 PEPMASS=325.2655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20-HETE-d6 (LMFA03060082) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)C([2H])([2H])C([2H])([2H])CCO INCHI=InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-/i11D2,13D2,15D2 INCHIAUX=NNDIXBJHNLFJJP-KVJJYFOZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D0 SCANS=1442 51.54051971 2626.348389 51.68398666 2242.822754 57.90717316 2499.973389 59.01348495 35935.21094 63.95306396 2482.479004 66.93839264 2420.670898 68.14794159 2174.24707 70.33511353 2277.648682 71.01366425 5548.566895 73.48442841 2466.846191 74.40322876 2356.268799 75.56630707 2316.012207 77.79750824 2604.910645 77.93292999 2277.921875 81.5050354 2225.769775 85.80788422 2517.840576 86.26811981 2229.835693 86.5039444 2266.942139 92.73956299 3394.968994 99.08159637 5501.493164 102.2915115 2550.509521 107.0867157 5924.679688 121.1022491 5349.797363 128.2504425 2459.655273 128.9213409 2462.618652 131.1349182 3065.187012 135.1179047 6634.368164 135.2114105 2633.495605 145.1505127 2682.801025 145.9445648 2499.675781 149.1302948 2728.731934 149.1334991 3756.422852 154.3910828 2198.838135 159.1662292 4032.955566 161.0106354 13083.42285 177.0922089 6529.891113 191.108017 3776.285645 192.1157074 5029.300781 197.2182465 5714.541504 205.293457 2782.739014 209.2185211 3825.097412 223.2331696 2573.731689 225.0767212 3009.389648 225.2135773 3150.487061 234.4248047 2787.510254 240.9899445 2955.241943 244.9845581 3404.09668 249.186203 27357.7207 251.2290344 5171.984375 251.2651672 18281.94336 253.2446594 3995.920166 256.9845276 3836.307373 262.2599487 2938.055664 263.2652283 11162.89746 264.9905701 5291.960449 265.0093689 5091.687012 268.0954285 5776.150879 277.2447815 3990.183105 279.2602539 33475.02734 281.2759094 72593.34375 284.9794922 7317.649902 284.995636 4024.789795 295.2550659 51898.78906 297.2706604 6490.174805 302.8288269 2625.433594 303.5608826 2806.790527 304.984314 9207.332031 305.0029297 3865.922119 305.0220032 2978.806152 305.2424011 5445.433594 306.2490234 35437.36328 307.2551575 64222.125 311.2611389 2750.962402 323.2502747 9138.117188 324.9912109 7083.137695 325.0106506 2461.580566 325.1480713 3160.437256 325.1845093 188058.5469 325.2657471 471125.625 326.1878052 4187.249512 326.269043 6801.756348 339.2948914 2247.229248 340.7509155 2438.738525 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D1 PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=12S-HETE-d8 (LMFA03060081) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)C/C([2H])=C(/[2H])CCCCC)=C(\[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D INCHIAUX=ZNHVWPKMFKADKW-OPXGWVKSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D1 SCANS=1443 50.18493652 1411.481934 52.34534073 1700.339355 54.91409302 1437.452393 54.97271347 1470.310303 55.26563644 1347.635254 57.6337738 1463.68689 58.16924667 1572.539917 58.60521317 1502.853882 58.73649216 1437.59082 58.85792542 1659.166016 59.01272964 2438.696533 59.01350784 22161.76953 59.9921875 1654.68811 60.01977921 2879.209473 61.48211288 1667.477661 65.02591705 1768.769287 66.26078796 1417.950439 70.07384491 1457.783691 71.04804993 1560.342896 74.08335114 1386.998413 82.36688232 1561.362183 91.23992157 2035.080811 97.52679443 1516.444702 99.08138275 1585.96167 102.290123 1467.768677 108.5951538 1524.696655 111.111702 1703.258179 112.1177979 1779.75769 115.4739685 2501.034668 115.79702 1420.484131 128.5480194 1526.246582 131.3839417 1980.970337 134.1579437 1455.569092 134.8648529 1520.848267 134.8979492 1443.092773 139.8557129 1515.00647 139.9628906 1407.127319 140.149292 19960.49805 142.1316833 8067.037598 148.5187988 1725.330078 156.1472473 1911.276001 159.3897858 1603.840698 163.0081482 1679.051514 165.7415314 1422.17395 168.1441498 6474.584961 168.180603 1680.883911 169.1504822 5201.520508 180.9407349 1373.078857 181.1168823 1750.819702 183.1327972 4072.847412 184.1391907 85532.84375 209.2183838 2252.857422 210.2244568 6001.900879 211.2307892 3021.24585 212.1340179 5102.008301 213.1416016 3687.453125 214.1483459 7752.351074 226.9211731 2805.421875 228.9180603 2901.420654 234.4436646 1427.31665 236.2405243 2226.035645 237.2460785 2620.061768 238.9936676 2324.086914 240.9892273 2167.760498 242.9862976 10585.04883 246.1382904 1481.908325 246.9821777 3944.599365 246.9992676 2527.401367 264.2715759 16913.37695 265.2780457 35040.11719 266.9875183 5941.928711 267.0054932 5713.768555 278.9859314 1936.548706 283.2883606 5486.366211 286.9946289 4648.524902 287.0115662 3497.403564 298.2606201 1537.276978 306.9815063 11176.76172 307.0007324 5026.500488 307.0191345 2335.12085 308.2611084 12638.52344 309.2677917 34678.74219 326.9875793 7437.929688 327.0069885 5357.51123 327.1637573 2362.37207 327.1802673 8160.146484 327.1907959 3926.185303 327.2782898 45344.51953 328.334259 1732.401489 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D2 PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15S-HETE-d8 (LMFA03060080) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCCC)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1/i4D,5D,8D,9D,10D,11D,17D,19D INCHIAUX=JSFATNQSLKRBCI-JCAMWLGVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D2 SCANS=1444 56.44459915 2785.496826 57.97005463 2418.846191 59.01348114 38626.75 60.01975632 3962.980225 62.02204514 2683.665771 63.82393265 2294.990967 64.45874023 2335.44165 65.79724884 2630.16626 66.66104889 2573.125732 67.03497314 3058.547852 69.99787903 2563.960693 71.01357269 3191.07251 76.18087769 2434.079834 77.8833313 2512.946777 84.75469971 2658.464111 86.49745941 2542.486816 91.2442627 2337.735352 100.0878067 10975.48438 102.2877121 3126.465576 106.6468735 2263.197266 109.5756226 2414.631592 110.1055679 2556.928223 111.0783844 2633.527832 111.111702 3157.327393 112.5683899 2356.115479 113.097168 4672.835449 114.1034241 15990.86035 115.1098175 16302.72363 115.4776077 4330.837891 116.1160278 4170.723145 123.9590378 2638.385254 124.1210861 4684.559082 125.1274643 11421.41211 126.1336975 5214.257813 126.9535294 2955.055176 127.1399612 11495.74023 128.1464539 3882.547607 130.4100952 2878.501953 131.3846741 2742.938721 131.3872986 2900.491699 141.1253357 2989.89209 141.1288757 2749.85791 146.4949341 2652.063965 148.3480072 2623.85376 148.5745087 2918.11499 151.9285126 2643.656982 154.1617126 6058.505371 154.164978 3567.231445 156.5285797 2529.635742 158.4594116 2632.593994 158.7369537 2611.421143 159.1372681 2992.990234 173.888443 2598.557861 181.1869965 3268.177246 182.1932678 78144.10156 195.1560059 3016.656982 209.2182617 10047.61523 210.2248077 6868.26416 226.1832886 87948.25781 228.9183197 3307.600098 229.2048645 3187.465332 229.9553528 3923.065186 242.9865112 10238.24121 259.4303284 2505.966064 264.2718201 47766.97656 265.2779541 48389.11328 266.9880981 7333.896973 267.0055542 3431.222656 277.1239929 3092.254639 278.986145 3150.784668 283.2884521 17474.35938 287.0122681 5707.642578 293.0113525 2587.748779 306.9814148 8723.683594 307.0007935 4480.570313 307.2546387 3454.681396 308.2615051 60814.06641 309.2678223 79373.25781 326.9879456 8572.851563 327.0072327 3671.05127 327.1807251 4642.876953 327.1915894 3481.999756 327.2784119 75792.78125 329.2811279 3131.54248 343.0294495 2812.401123 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D3 PEPMASS=327.2781 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5S-HETE-d8 (LMFA03060005) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C(/C=C(\[2H])[C@@]([2H])(O)CCCC(=O)O)=C(\[2H])C/C([2H])=C(/[2H])C/C([2H])=C(/[2H])CCCCC INCHI=InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1/i6D,7D,9D,10D,12D,13D,16D,19D INCHIAUX=KGIJOOYOSFUGPC-IWMWOOIASA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D3 SCANS=1445 51.06775665 1449.420532 58.04040909 2653.760742 59.01276779 5132.216797 59.01348877 70498.69531 59.04681015 3422.265137 60.40070343 1622.079102 71.01358795 6178.053711 71.25469208 1826.704956 73.51121521 1580.88855 90.69604492 1420.778198 92.04686737 1529.297363 92.37579346 1516.559448 94.20652771 1631.412354 97.97667694 1423.276245 99.25124359 1479.916992 115.0400314 5628.983398 116.0463562 236252.0313 117.0496826 7958.296875 117.0524445 1952.658325 124.886528 1522.199341 126.1267319 1796.353638 126.5625305 1559.753662 130.0621643 1938.135498 131.0682526 3652.874023 132.5086823 1715.33252 134.1677551 1619.747192 134.7907104 1464.917969 141.9068756 1801.515991 148.4270172 1697.795776 165.8766785 1787.67395 168.1811829 1922.678467 170.3152008 1613.174927 183.2022705 3879.946045 205.1598053 2236.751953 208.211853 2481.525635 209.2184448 17858.5293 210.224823 32251.22461 226.921463 2905.115723 228.918808 1970.960938 238.9937439 2395.984375 239.8044128 1991.102295 240.9899597 1839.744995 242.9862518 12127.23047 246.9823151 1655.669922 246.9987946 2074.651367 250.4944763 1575.594604 258.9999084 2639.923828 261.337616 1843.310791 264.271698 21998.35742 265.2780762 33357.25 265.9273682 1440.566284 266.9767456 1423.89978 266.9883118 8941.381836 267.0062256 4243.49707 274.9846191 1455.877686 278.9864807 2925.557373 283.1129456 3317.958984 283.2884827 2751.166016 285.1009216 1610.92749 286.9945374 4308.175781 287.0119934 5644.680664 299.9046326 1606.864746 306.9812622 12360.33105 307.0007629 5666.041504 307.0184021 3249.396484 307.255127 2317.648682 308.2614441 21139.86523 309.2677307 32708.15039 309.9694824 1864.841309 326.9870605 14347.82422 327.0071716 4071.276611 327.0263977 2377.168945 327.1803894 10709.24219 327.1905212 6432.958984 327.2189026 1824.315796 327.2545471 2049.54248 327.2782593 38409.44141 343.2310486 1663.403687 347.7085571 1478.80127 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D4 PEPMASS=360.2742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGD2-d9 (LMFA03010256) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1/i1D3,2D2,3D2,6D2 INCHIAUX=BHMBVRSPMRCCGG-UVUOTMQPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D4 SCANS=1446 50.0797348 821.5958862 50.70160675 769.2529907 50.8249855 771.3668213 51.59235764 893.2285156 58.09852982 842.2402954 59.0134697 9932.69043 61.07677078 846.7807617 65.87767029 900.1882935 86.81895447 967.4700928 96.89170837 911.0537109 98.41590881 893.0494385 102.2943802 860.4477539 102.9550705 911.1901855 107.3472214 866.6767578 116.932724 865.7172852 121.0660324 2133.0625 126.9002838 897.3718872 135.081604 1206.261841 158.0738068 2172.267578 160.0892792 1366.395264 160.9911041 858.3701172 161.0970612 1391.471436 166.1209259 818.2365723 172.2303925 944.1951294 173.0972595 1166.41394 174.9925232 4870.409668 175.9959717 983.1936646 187.1130066 1567.190063 189.12854 87308.13281 190.1319885 1998.986328 194.9376984 1214.674072 201.0257874 3298.327881 202.0267487 4554.938965 202.9874268 9850.311523 203.0231171 3194.506104 211.194397 1006.79657 212.2008667 5793.273438 215.108139 1108.542603 217.0030823 35904.86328 218.006485 9050.864258 219.0076294 1380.497803 226.2166443 2423.039795 231.1028748 1934.641724 232.6089783 982.1216431 233.1183777 18628.37891 246.661026 1000.879395 252.2316895 1123.317261 263.0388794 880.1008911 280.2633667 106248.6406 281.2669373 3228.456055 298.2738037 1942.359253 306.2429199 1704.380737 324.2532043 17777.20703 342.2637939 1856.078613 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D5 PEPMASS=360.2742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=PGE2-d9 (LMFA03010257) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1/i1D3,2D2,3D2,6D2 INCHIAUX=XEYBRNLFEZDVAW-GMIZMOFXSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D5 SCANS=1447 51.81390762 1495.806641 53.09226227 1664.668701 54.48527145 1385.460815 54.52430725 1732.870361 55.8847084 1705.970581 58.87449646 1621.277344 59.01346207 12834.7041 62.72411728 1675.590332 65.03936768 1707.138428 65.70378113 1574.565063 67.03592682 1622.822021 67.05490875 2005.716309 78.41268158 1775.261475 78.69190979 1613.043091 79.74962616 1658.653564 91.24337769 2381.564453 92.70526123 1565.617798 102.2941895 2231.564453 102.6328659 1803.012695 107.0501328 3849.707031 109.0658722 9288.12793 115.0166626 1566.986694 115.4788589 1575.031738 121.0658722 3155.918213 121.0736465 1669.625244 121.7465286 1511.417358 122.1536255 16735.32031 134.6798248 2012.276123 135.0815277 7507.136719 136.049469 1539.557983 137.0971375 2912.22168 149.5834351 1857.950439 158.0737762 1983.259766 161.0971832 2850.289307 163.1127472 8199.258789 168.514801 1898.093872 171.117981 1972.644653 174.1040802 2985.48999 174.9925995 6875.500488 175.1128387 27783.20898 176.1190338 1944.397827 183.1027527 1937.341553 184.7810516 2012.62793 189.1285553 111855.3672 190.1318665 3214.572998 191.1442108 2591.846436 197.1769409 1792.586426 200.1927185 1731.202148 200.20047 2614.622314 201.0256653 2336.766602 202.0263214 3741.115967 202.987442 6945.648438 203.0232544 2742.793457 204.2673645 1812.171631 207.102951 9811.931641 209.353714 1721.078003 212.2002411 1739.697998 215.187851 8897.30957 217.0030975 27385.70313 217.1233673 3306.769043 218.0064545 8896.62793 219.1028595 2611.83374 225.2100525 2996.749756 226.2165527 8854.475586 233.1183472 6904.67334 235.1341095 25926.3125 238.6592102 1992.956421 252.232193 2578.606445 271.5882263 1911.552979 278.2481384 2345.166748 280.2633972 298822.5 281.2668762 5668.125977 298.2737427 6161.493164 306.2432861 2150.911377 324.2532043 49059.85156 342.2637939 49115.74609 358.0536804 2034.848145 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D6 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-16-epi-16-F1t-PhytoP (LMFA02030009) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m0/s1 INCHIAUX=RQXBHXSBLSHCPO-KYFQLVDCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D6 SCANS=1449 50.24269867 995.0430298 51.32813263 1101.812012 52.44268417 810.2875977 58.85309982 839.6624756 59.01337433 3340.860352 59.34952545 856.2799072 59.83558655 811.631958 61.5197525 867.9741211 62.39725113 985.4735107 64.88510895 898.5942993 68.40323639 955.6177368 71.01353455 1649.879639 71.60855865 944.7450562 81.89763641 1069.248657 85.86019897 997.5484009 91.25002289 1069.459595 91.70215607 952.8568726 97.35188293 892.9974365 100.1055679 832.0963135 102.0302124 809.1296997 102.3007126 1124.82666 102.5528717 835.098999 103.0570297 920.8710327 104.4162445 886.8599243 106.7794571 902.0470581 109.2301865 1145.18457 111.0338669 860.02771 115.7689362 1051.51123 118.8956985 1231.449219 119.4989319 937.3029175 121.9546127 1039.608154 121.9569321 1037.87439 124.9105682 1187.28833 135.531601 1046.10083 135.6255188 987.767395 150.8419037 1078.562012 174.940155 1007.362122 176.9875031 1057.349365 178.553421 1067.906006 198.5221405 894.953125 199.0557098 865.2314453 199.8590698 1019.401245 200.5940094 914.6705322 202.7733154 1094.231445 207.0531311 887.4442139 207.913208 2094.34668 221.1906433 1601.350098 223.1704407 2267.784668 225.1495514 18909.16406 225.3799133 858.4266968 225.9236755 1177.440063 229.1960602 1320.650391 233.1546173 8068.658691 235.1705627 1831.057861 237.1861267 4257.006836 244.9803162 1399.802979 245.8692169 1017.052795 247.1703186 4748.030273 247.2064972 1027.532593 251.1652679 22641.82422 255.1968384 1260.240967 263.2017822 5367.419434 263.8706055 1010.053589 265.1809082 58811.42188 265.2169495 1132.125977 269.1757813 3907.993652 271.4082642 1022.558289 273.1861267 17864.69141 282.6772461 958.0715332 282.8989868 1436.187134 283.1914368 166740.1406 284.1952209 1850.768066 287.5799866 870.2767334 291.1965332 38973.16016 302.8304138 1637.782837 302.8388367 1773.670166 305.2958069 950.2320557 309.2070618 32020.62305 327.2176208 296165.8125 328.2209167 2933.984131 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D7 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-16-F1t-PhytoP (LMFA02030010) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@@H](O)/C=C/[C@H]1[C@@H](CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m1/s1 INCHIAUX=RQXBHXSBLSHCPO-DDGADJJWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D7 SCANS=1450 59.01341248 2818.828857 59.43783188 1540.765015 62.53207397 1375.288208 67.03575897 1690.670044 69.84362793 1558.204712 71.01351929 4529.936523 75.42124939 1529.606323 77.79243469 1420.400269 81.89214325 1571.245483 83.51198578 1644.244995 83.85499573 1419.661621 86.70340729 1533.050781 87.5428009 1513.540405 91.24430847 1558.011719 97.85675812 1537.486084 108.1140747 1522.935181 114.4706116 1513.288452 116.3417969 1513.64209 127.1128693 2322.784668 140.0348053 1618.883911 143.5025024 1547.410522 150.8291016 2701.006348 150.9467316 2065.280029 151.112915 2109.827881 183.4432678 1620.244873 185.1184082 1622.080322 186.2491913 1868.166748 197.1545105 3578.241211 204.9356842 1545.323608 205.8489227 1536.262939 207.1755829 3632.738281 207.9134216 2249.840088 219.1388245 2485.328857 221.1908569 3622.127441 223.1704254 5388.186035 225.1496277 50145.99219 229.1957245 1594.507202 233.1548309 26406.94141 235.1703644 6683.970215 237.186203 15038.50488 244.2994385 1604.527588 247.1705933 12443.73438 247.2073669 2088.083496 251.1654053 55327.33984 255.1764832 1571.68457 255.1965942 3358.602539 259.7754822 1928.76001 263.2016907 12294.12207 265.1810303 155374.1406 266.1846313 2090.931885 269.1757813 8784.519531 273.1861877 53501.42188 283.1915894 420461.4063 284.1951294 6040.703125 291.1967468 103326.7969 309.2073059 63241.87109 309.2174683 3058.395752 312.3159485 1590.375732 325.3474426 2056.364746 327.2177734 741683.4375 328.2211609 16350.67969 330.9476318 2052.532959 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D8 PEPMASS=381.2646 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-7(RS)-7-F2t-dihomo-IsoP (LMFA03110363) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C[C@H]1[C@@H](/C=C/C(O)CCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17?,18-,19+,20-,21+/m0/s1 INCHIAUX=QILWIJCKQCKOMR-BNNGGTKDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D8 SCANS=1451 52.62521744 3139.643066 52.92853165 3345.644775 53.17829132 2937.457275 56.47459412 3070.710938 56.98087692 2764.788086 59.01344681 22785.90234 64.49630737 2894.564697 64.6788559 2855.080566 71.01360321 4802.120117 73.15898132 2973.172852 75.96002197 3072.390137 76.31879425 3431.124512 76.37633514 2783.734131 77.46894836 3443.976563 78.59908295 2778.06665 80.21278381 2862.442139 81.89039612 2945.958252 83.05020142 4024.713867 85.18167877 2633.003174 85.21031189 3066.328613 91.24171448 3057.577393 91.35371399 2870.529297 95.05012512 2897.012695 97.06596375 20714.91602 97.16133118 2900.472656 99.95909882 3204.511719 108.0579071 3630.199951 114.9425812 2937.63916 116.2282639 3190.098145 122.6054077 3323.780029 131.3859253 2847.743896 134.8387909 2815.454346 138.5089569 2632.021484 143.0712738 274724.6563 155.1439362 4803.074707 157.0024109 2797.629395 157.0868988 14505.06445 159.7239685 2737.603516 174.9923859 15890.86523 175.1492462 7517.669434 177.1647339 10087.92188 181.0871277 8029.37793 188.4754028 2964.227051 193.159668 36449.61719 201.1649017 61040.16406 203.1806335 10739.97656 205.1596069 6007.962402 207.175293 4628.473145 217.003006 224878.4375 218.0067139 3598.572021 219.1754456 35635.11719 229.196167 12817.66504 238.0626831 3558.502197 243.6252594 3440.103271 256.7177734 2774.496826 257.2276611 6550.935059 275.2380066 15775.50977 277.2246399 2861.37793 279.1469116 3569.614014 283.2431946 32267.41211 289.2173767 7738.643555 291.2330017 36878.91406 301.2174683 29547.17969 301.2536316 19202.44336 302.8303528 5133.740234 304.3405151 3196.811279 307.227417 5175.91748 309.2432861 5343.202637 317.2486877 17906.24609 319.2278748 134852.6719 327.2330322 137737.9688 330.7070618 3310.203613 336.7079468 3428.813477 337.2385864 199452.4375 345.2434998 110307.6797 363.2542114 146915.9219 371.0986633 3012.516602 381.26474 248959.0938 383.7821655 3508.043945 END IONS BEGIN IONS TITLE=GNPS2LIB000000001D9 PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-9-epi-9-F1t-PhytoP (LMFA02030016) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@@H](/C=C/[C@@H](O)CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 INCHIAUX=GKBLNJXQDMHILB-RLDLTEIJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001D9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001D9 SCANS=1452 58.01050949 1240.602295 58.6384201 1212.226318 58.85730743 1257.199219 59.01340485 3173.829346 61.54013062 1299.206421 62.16315079 1225.760376 71.01358795 1640.776978 71.04994965 1637.865479 71.83075714 1307.446655 76.04682159 1234.468994 81.90305328 2076.98584 85.07739258 1210.509399 89.08979797 1451.859619 91.25544739 1626.847534 91.78971863 1482.80896 102.3079224 1538.052002 111.0814514 13766.33105 115.494751 2115.509277 117.9360046 1409.295776 119.0865021 36477.65234 119.1778641 1469.632568 121.1021423 2890.775879 125.0969543 1876.929932 127.867836 1418.270264 134.5462036 1281.845825 137.0970917 32696.47852 148.4275513 1451.343628 171.1025391 191792.2344 172.1057739 1673.004272 181.1232758 2204.72998 185.1180725 2391.434326 201.1655731 1327.365967 203.9723358 1836.210938 207.9131317 2756.194336 220.8104248 1411.588257 221.1902313 1909.957642 223.61586 1407.428589 229.1960449 4488.750488 235.1703644 3755.682617 237.1858673 21867.75 247.170105 13740.0332 247.206131 2406.554932 255.1965637 3095.049316 263.2012329 9316.506836 264.3460693 1473.625244 265.1808472 110252.8906 265.2169495 3660.836182 266.1838684 2051.713379 273.1860046 170975.3906 274.1898193 1850.964966 282.969574 1422.203613 283.1913757 310810.5313 284.1949158 3405.729004 291.1965637 109508.1016 292.1998596 3066.045654 300.4670715 1367.615723 302.8323669 2923.656738 309.2070923 136965.8125 310.2104797 1855.871338 327.2175598 559229.4375 328.221344 7962.268555 347.0795898 1407.449341 END IONS BEGIN IONS TITLE=GNPS2LIB000000001DA PEPMASS=327.2177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=ent-9-F1t-PhytoP (LMFA02030015) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC[C@H]1[C@@H](/C=C/[C@H](O)CCCCCCCC(=O)O)[C@H](O)C[C@@H]1O INCHI=InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14+,15-,16+,17-/m1/s1 INCHIAUX=GKBLNJXQDMHILB-ZRMZGJFNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001DA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001DA SCANS=1456 53.77419281 2636.022461 54.40026474 1817.563477 57.52032471 1756.25647 59.01340485 2674.855225 59.34563446 1743.543701 61.41533661 1856.718018 62.24669647 1947.184082 66.26576996 1802.197266 70.43144989 2247.618408 71.0136261 3134.896973 72.80553436 1750.963257 73.91371155 1945.098999 77.19997406 1835.663696 77.39529419 2038.955322 87.90156555 1973.53125 88.73522186 2075.803711 91.25193787 3608.027832 96.02664185 2551.96875 102.302536 3146.408691 111.0814743 22378.56055 115.491188 2912.472168 119.0865479 56405.32031 121.102272 2428.74707 125.0971222 3501.245117 136.5883179 1912.123657 137.0971222 48400.40234 171.1026459 272935.3438 172.0170898 1955.22522 181.1233826 2564.877686 185.1182861 4872.46875 192.2089691 2097.449951 193.1231537 3857.414795 218.6376801 2284.950684 220.7854767 3025.722656 223.0817261 2169.341309 229.196228 4845.562988 234.0299683 2296.9375 235.1705475 4266.582031 237.1860199 36616.30078 247.1703644 21670.08789 248.8774872 2299.987793 255.1966553 6144.732422 263.2016907 12061.78223 265.1810608 168346.5938 265.2176514 4482.519043 266.1846313 3493.443604 273.1861877 271901.9375 274.1899414 2682.189697 283.1915588 453064.8125 284.1947632 7178.367188 284.6099854 2176.620361 289.1803589 2815.640869 291.1967163 141854.1563 293.9290161 1995.344849 302.2815857 2114.25708 302.8340759 4732.276855 309.2072449 165961.6094 310.2109985 3160.028564 321.4854126 2160.137695 327.2177734 793714.25 328.2208862 7678.121582 END IONS BEGIN IONS TITLE=GNPS2LIB000000001DB PEPMASS=349.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Lipoxin A5 (LMFA03040012) [M-H]- PI=N.Kampschulte, M.A.Chromik, R.Kirchhoff, A.Löwen, K.Mosel, K.Plitzko, L.Scholz, L.Wende, M.Wiebel, N.H.Schebb DATACOLLECTOR=LIPID MAPS SMILES=CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O INCHI=InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18+,19-/m0/s1 INCHIAUX=ZZMKOZNTEJVKRY-YJUORNCYSA-N PUBMED=N/A SUBMITUSER=N/A 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5alpha-pregnane-3,20-dione (LMST02030170) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=XMRPGKVKISIQBV-BJMCWZGWSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001E0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001E0 SCANS=1487 179.5773866 9621.61875 180.6915731 17075.01172 181.555683 4761.155176 184.0052605 6963.441602 185.8554015 17785.42266 187.2741569 12286.23008 188.8831815 5178.125293 190.0810399 12970.74277 191.8412692 5009.953223 197.9423197 18569.30586 200.9793501 11195.91836 202.5474679 1864.663232 205.072818 3007.26167 208.8905785 28678.13623 210.5239531 26561.65527 213.1635081 1458.110156 214.6462748 3566.580664 217.0983135 9125.064551 219.2503381 6362.194141 220.9629274 8703.214844 222.8829149 2142.358545 223.6398983 1959.089844 225.6025972 7734.07002 226.6125525 18805.72949 228.6452839 10553.46055 229.3878804 2028.690137 234.0618398 4769.692334 235.4390988 9909.025586 236.6245281 17965.97214 239.5909576 1221.615137 240.1819367 1961.81582 242.5476216 9200.113672 245.0365542 2716.885645 246.8699141 15403.78975 248.1417468 10373.47734 250.3401573 9317.049902 251.0937024 3540.759766 254.9690529 42267.52852 256.1460571 6511.5375 259.1302029 5986.894922 260.1276852 625.9957031 261.2970108 12230.69844 264.348859 6847.311475 266.6216098 9360.093359 270.7509965 26785.36758 273.2893743 6345.092773 273.937387 9454.759961 276.7756323 11863.37629 280.0325391 296.2905273 281.1454943 8562.536914 285.576973 5989.512793 287.5040626 19077.26362 289.3571207 3479.252441 290.7892741 8621.331445 292.8245184 9003.190381 294.8990479 4582.987134 297.0618391 1998.296606 299.0987917 561.8910645 302.0532775 2340.527026 303.1327489 2108.027881 304.1545194 499.2462402 306.1384772 4657.575 309.6849578 818.0349121 311.2998482 1411.343408 312.0584581 12229.02388 318.1813413 3737.602734 319.5549907 8603.923047 320.8362732 1521.003613 321.4926278 7450.326611 322.9160987 2005.846582 329.2773159 14513.97549 331.1206854 3469.145996 333.3270519 13354.76309 336.2780154 10782.19277 339.0540906 1807.610449 340.2755909 228.581543 341.6192811 1552.50791 344.1039903 2947.40332 345.1413956 1294.363916 346.9437338 2699.020581 348.1292581 458.4641142 349.056068 6833.005713 350.6134257 4236.293677 353.4178861 3479.526208 354.9800745 1791.224585 356.7824331 9947.000928 359.4906663 4816.428076 361.1704536 4021.392188 363.6026388 1930.626563 364.8445761 357.2911621 365.3812184 3017.933154 367.6794475 362.1570801 368.5193276 3473.696756 369.3360416 1184.038806 370.1858199 74.86855469 371.4136056 6993.274219 372.14151 2951.10625 374.5211977 5464.072705 380.3060122 1121.073291 382.7647027 5295.29624 383.4158661 2212.70965 384.758434 5528.746631 387.8212565 458.8006836 390.2847165 18687.82598 394.7919587 7769.025879 395.4243878 1202.574536 396.8804776 3413.945328 398.1826008 2068.711261 401.0063664 4264.351758 402.4427801 10450.37437 403.5218135 9254.475098 405.0578062 7491.803906 406.3486412 11847.28218 408.1372905 2442.191577 409.0301257 3068.898828 410.0203259 6036.213171 411.2551734 6163.158447 413.2392728 566.2421936 413.7414246 554.6994629 415.9002226 2523.117285 416.6572871 4618.906382 417.3509505 1609.004419 418.7275655 3991.419727 421.7012086 3739.978604 423.5885467 2018.957753 426.6664609 1638.257275 427.898124 3702.560815 429.4073994 742.3390259 431.5193136 19764.52588 432.3331387 1187.04425 432.9738973 6699.33938 433.6050909 3660.323438 434.9352839 14898.80479 436.3880715 10126.62947 438.2429864 7764.721094 439.2048592 698.7789063 440.4925289 8319.636523 442.2886807 6021.573096 444.2192631 600.2508545 446.2103274 1165.53645 446.8647091 4427.428394 453.5657348 1869.460413 454.4972373 5396.212219 455.2122615 165.6411133 457.3393317 2153.04693 458.2387953 3017.495361 459.8037653 1941.60957 460.5829283 958.1433228 462.8003027 6672.404468 463.8230043 5060.663977 465.2165854 2046.388897 466.1262699 3083.231384 469.5520511 9169.310693 471.3021857 5838.350369 473.4472681 5139.559167 475.4320127 4094.821378 478.1571091 2653.067517 479.4352128 2725.208411 480.2514792 481.2842224 482.5852012 3163.732825 483.9874771 3622.055455 END IONS BEGIN IONS TITLE=GNPS2LIB000000001E1 PEPMASS=374.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5beta-pregnane-3,20-dione (LMST02030146) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 INCHIAUX=XMRPGKVKISIQBV-XWOJZHJZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001E1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001E1 SCANS=1488 179.5406952 35337.975 180.2793306 237115.0338 180.971311 284762.8826 182.1198168 455345.638 183.4249261 698554.7192 184.1364226 14657.50367 185.0957083 910349.9087 186.4567508 842061.5913 187.3409559 409552.6317 188.0993686 378679.2997 188.754945 239129.7656 189.3878829 260132.6359 190.1721926 185896.6727 190.839468 195960.977 191.9313697 314332.811 193.2134862 341758.0641 194.0492293 10495.92343 194.8974009 413739.6182 195.9709679 340433.8109 197.2217412 729166.1322 198.7956332 666257.0454 200.1754851 657964.479 201.3823902 497946.7678 202.343142 562511.6291 203.6076148 269755.7301 204.3572031 139288.6863 205.1623486 192414.0958 206.2233223 336689.5797 207.2081235 235190.6952 208.0419891 120207.484 208.8521431 239559.2839 209.6034535 275123.3157 210.5603205 43911.74404 211.1850553 554372.4376 212.2624459 253738.5665 213.2238563 608713.4802 214.5305249 534557.4566 215.3785694 67008.31406 216.1784363 383278.1363 216.8819617 4517.206467 217.5920137 236747.7007 218.2095019 131091.6358 219.1088143 171417.2079 219.8010882 94774.2725 220.4988209 171027.7184 221.4459868 203380.3269 222.1342635 57682.77135 223.2682489 497691.8959 224.3015165 61517.75605 225.1495269 607875.5912 226.7149844 660870.6797 228.1843939 826715.1304 229.5683195 468950.7472 231.0408768 332629.5644 232.4868644 258669.0021 233.872044 241036.2064 235.3994344 268190.2386 236.3134174 5266.185247 237.1902877 375648.0004 238.5060944 321668.6386 239.2849335 315449.2068 239.9577075 121928.5958 240.5489313 276390.7343 241.5131683 175856.7227 242.2687169 497565.0836 243.1261937 218270.9305 244.3045735 2027899.778 245.5489206 725896.2428 246.8698908 353451.5187 247.5337324 73880.11094 248.4899912 288960.4111 249.2123016 99007.22323 250.1374243 249337.4545 250.9114279 72480.99751 251.7599478 322551.5898 252.4044342 57066.13125 253.185759 407727.2813 253.7216797 72472.75 254.3832464 344993.5108 255.0259908 252567.4338 256.2592954 657869.5839 257.8619198 607335.9508 259.3921252 538459.881 260.2825096 498309.3261 261.1295258 309708.622 261.9984289 101821.3738 262.5913969 338923.9018 263.446473 54493.41185 264.0537518 230852.6985 265.1652372 139087.3871 265.9852452 177861.383 266.6682388 119798.0878 267.412256 178222.4082 268.1891252 217660.8969 268.9752801 166688.5154 270.2443566 659644.7609 271.6052484 427416.9683 272.7554493 242065.089 273.2893677 18751.73906 274.1773135 566186.8423 275.3174898 2882094.038 276.466505 1116375.62 277.8243873 430802.5699 278.5130282 54620.81719 279.4068368 493612.37 280.1188965 54697.75625 280.7020979 357768.2303 281.2837564 125230.8167 282.0286948 171274.0642 283.1856468 616628.7555 284.4847043 421059.12 285.2428147 16963.79771 286.2023383 580631.7778 287.2504492 148823.8418 288.3141349 4767946.286 289.4479221 1447919.282 290.7774353 569052.6523 291.6155577 118350.6717 292.4068566 352331.1027 293.3022339 160830.0275 294.2214464 543715.2948 294.7493302 161102.0313 295.973065 772767.3471 297.3012518 684956.9632 298.059267 79289.16683 298.7091341 464261.2092 299.6430963 116832.5346 300.3068357 494293.2094 300.8586848 25674.09 301.4010731 526794.1063 301.9518562 87891.54785 302.8103517 334479.7504 303.3217468 44079.2875 303.9708677 276192.28 305.3469708 361568.5297 306.4868083 171509.1108 307.1459541 143053.3781 308.0056448 170547.6407 308.7880867 164254.6347 309.5214877 94800.76328 310.0375342 215330.2297 311.374988 777908.5144 312.4119644 168339.7281 313.2534931 764805.3125 314.2869059 155525.07 314.9803624 421578.6366 315.861137 49543.69736 316.3935394 260214.2703 317.1740103 73346.20155 317.8200673 217047.5696 319.2331929 280283.3268 319.8629736 36231.81406 320.5688043 177379.8436 321.6307334 95614.70724 322.1641839 143055.8726 322.9182389 43910.09532 323.6090953 188274.5324 324.7333282 125314.445 325.648094 30025.09216 326.361661 565870.5656 327.5173926 364287.8832 328.0867201 186217.5709 329.1447576 377807.4744 330.7059288 303659.8341 331.7186654 20319.10402 332.2904946 229963.2298 332.9155853 4399.904883 333.4425453 109442.5083 334.0939552 77626.02974 334.6544756 92505.83438 335.4951229 115075.6136 336.1904183 71712.47319 337.0043626 96000.59454 337.5666218 17961.75586 338.1617213 154079.612 339.0091858 11635.95859 339.6335363 120061.9319 340.2109094 50657.88047 340.7694886 31965.04919 341.604827 180304.3903 342.1935504 54406.52037 343.3739187 6334917.306 344.4971926 2151276.287 345.896255 773212.4347 346.8899918 61356.30612 347.5735748 372591.4225 348.2942583 142220.791 349.0161131 298067.483 349.814118 113221.4867 350.5258049 371772.7266 351.6121933 137244.1995 352.1439858 236206.3414 352.996075 154775.0234 353.6013087 225388.036 354.8102864 351217.8831 355.5970423 46287.62709 356.4025921 321497.3115 357.7778268 310982.4543 358.6375082 31750.6796 359.3425289 513343.5273 360.1645975 99590.33635 360.8569216 293697.168 361.7852 50787.28063 362.3365446 262264.4279 363.1288823 48280.30423 363.832854 251580.0995 364.8259851 120877.7531 365.3999967 107365.5039 366.2571407 161675.0304 367.078118 109527.21 367.7453816 172383.1095 368.7766426 137863.7879 369.5014137 147616.6832 370.4237953 104286.4654 371.1717634 137961.0711 372.1415628 158974.0991 373.1302321 103016.3917 373.804054 48559.54928 374.3837232 474395.9047 375.0023322 72740.91508 375.9018975 244278.2938 376.5604248 14307.1375 377.2897602 223315.9715 378.1334712 2294.854777 378.7687554 187576.5677 379.2925959 52405.44219 380.1951136 129466.7436 380.7589492 66824.97493 381.5490954 98155.12634 382.2277815 88683.33906 383.2216566 126928.5973 383.8036407 53249.05001 384.8754728 153276.6364 385.5367126 9990.075 386.0813169 74188.80769 387.036678 148705.0819 388.1286148 43881.00058 388.8269578 119330.6686 389.7336248 76924.92786 390.2684542 26466.10547 391.0096229 96228.8015 391.6978104 68592.5423 392.6080568 111411.2219 393.2142878 45719.75303 394.1901629 97513.83496 394.8692038 40659.60012 395.6268087 68465.64688 396.440418 74560.30988 397.3632536 63166.51037 398.1776475 76956.35488 398.9731787 47008.98767 399.6762574 41431.22132 400.2294187 30050.04885 401.0326363 60663.18579 401.6118649 44535.30156 402.8500582 108088.4834 404.0883727 49976.08402 404.6285466 4477.055794 405.1738154 83861.6266 405.7022381 24330.74219 406.3468707 35908.71706 407.3858804 88425.90817 408.329844 45138.8774 409.1971194 49029.88107 410.2387289 48524.65947 410.9203871 37341.43818 412.0107866 70677.95899 412.6709393 25198.71065 413.6795232 79576.63656 415.0656612 58404.28979 415.9438142 35024.62177 416.5193719 37920.31406 417.0409281 8633.401009 417.7533749 55214.40722 418.2707022 11552.13398 419.2330849 55284.36631 420.1587658 15388.96932 420.8411792 55560.14138 421.7724898 11356.71506 422.5331439 51154.40273 423.2714802 22388.67682 424.3004202 52084.8515 425.272301 17776.42742 426.0653577 41084.53564 426.6898311 11604.07653 427.5801805 46057.92808 428.4880365 20150.91732 429.4104004 26965.66884 430.3509056 8989.909935 430.8648514 44277.94219 432.338887 62060.07866 433.0977548 71.55927938 434.0101483 41030.32823 434.9008115 13407.14172 435.4145329 41431.1082 436.190705 14887.5421 436.8440446 33917.61094 437.5246799 13574.52578 438.1466357 31913.92039 439.3020366 99572.89451 440.5984844 18430.97821 441.2938675 29217.15095 441.81427 2004.955859 442.4429989 42707.14492 443.0910155 1188.439123 443.9081456 28811.15273 445.0566011 12052.6288 445.713384 19377.1347 446.6933489 20052.14438 447.4185376 14537.56875 447.952594 4098.673633 448.4920093 11469.34576 449.3209464 12149.54547 449.8672574 17789.26328 451.2254803 46916.46713 452.5026793 22487.37637 453.3876569 27873.7077 454.0339646 13285.14731 454.7580495 3683.173012 455.4183901 30915.73894 456.8612372 16340.58558 457.7604962 8186.654736 458.4844382 20936.33423 459.3530168 878.4794244 459.9191058 24043.49897 461.1794967 9431.194012 461.8934702 11456.96576 462.9082947 17816.02005 463.5637987 4188.32355 464.1941219 4720.174598 464.8507632 24487.84832 465.6836075 1622.298608 466.3433824 16348.07332 466.9824026 11457.08067 467.5421506 11965.0547 468.4519746 8649.408102 469.1036248 17523.76694 469.9979413 3178.71674 470.7779759 16161.5821 471.8279105 14016.72272 472.9769642 10510.65772 474.5465077 14195.4225 476.0263697 18209.11238 477.593303 12344.04483 478.7499378 10762.61758 479.3571414 270.5164633 480.2847236 11250.69486 481.3660948 4036.815651 482.2296459 9094.636761 483.1641196 11938.89367 484.429355 7351.829255 END IONS BEGIN IONS TITLE=GNPS2LIB000000001E2 PEPMASS=419.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=3beta-hydroxy-5alpha-pregnan-20-one (LMST02030173) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=AURFZBICLPNKBZ-FZCSVUEKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001E2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001E2 SCANS=1489 382.4442142 18.40706109 454.3689361 377.0189399 481.3429471 635.7978271 351.8000394 676.7443929 370.1498712 714.2607422 361.4233017 859.547526 467.0876531 872.4049642 435.2044748 1265.110026 291.4259515 1578.442491 377.2309573 1594.487543 476.6799248 1689.887 325.5457516 1729.803863 394.0787094 2087.861849 484.6786745 2391.636725 356.508968 3098.14362 425.7321767 3366.608816 353.7319233 3886.601573 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SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001E6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001E6 SCANS=1493 423.8941683 70.78214518 472.2155238 411.879069 462.3167029 450.6948242 344.6847209 691.2545573 354.2612815 710.2990723 423.0603247 872.0171464 412.7805481 1069.26123 442.3853148 1178.582764 401.3061506 1517.496175 234.068034 1644.959798 482.1972206 2043.723307 336.8666077 2114.799479 412.1257333 2284.908529 427.937288 2635.266154 268.5236327 2877.517578 331.4343567 2942.655924 443.897037 3039.502482 392.1954755 3100.200195 248.1480586 3258.875651 386.55896 3343.724284 310.0942756 3506.303385 480.6586304 4069.391276 464.5339384 4327.586385 260.297013 4407.006185 373.9048157 4475.411458 414.3422417 4627.507975 333.9391297 4984.347656 309.1907778 5468.050049 473.8157026 5720.68571 249.6757034 5744.460612 348.7769877 5925.180501 475.8519388 5959.994466 361.7493207 6142.961589 244.5242204 6398.835368 243.4270733 6404.367513 421.331486 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266.6366127 123402.5352 340.6768536 132095.3634 187.4608407 132498.556 445.2750029 132537.4721 186.0443057 137419.972 242.3586083 141663.5423 431.7776572 153130.5884 183.9779995 188797.4889 460.4741386 198547.7009 317.2698819 293896.7279 273.2609745 294120.4759 339.3339819 342460.9518 430.5394725 480250.1764 429.4551695 1331116.169 END IONS BEGIN IONS TITLE=GNPS2LIB000000001E7 PEPMASS=460.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11-deoxycorticosterone (LMST02030087) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO INCHI=InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 INCHIAUX=ZESRJSPZRDMNHY-YFWFAHHUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001E7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001E7 SCANS=1494 447.6532898 0.975885487 412.3201765 62.61310217 464.1737991 305.8361816 386.7723216 325.9305664 305.3019559 358.718396 413.8711275 372.4748047 462.5455933 824.8100586 427.1755576 863.8337227 481.4500169 869.4951521 398.3356359 962.5953369 406.2401718 982.7459961 477.8572494 1070.095667 423.2400178 1099.405157 445.7683048 1169.767213 420.3088692 1217.884595 470.5787489 1408.784637 461.231032 1503.289506 403.1918047 1676.323138 478.7613126 1687.240063 422.4673695 1962.442883 479.5485323 2000.213899 437.4396376 2041.671704 438.0732117 2109.283008 332.3269887 2134.651416 409.0012351 2156.170728 240.1003773 2163.860693 235.6745464 2255.047998 456.5662399 2267.733569 483.1726403 2501.309827 454.9831979 2652.351489 432.4760044 2677.549719 476.2019877 2833.242599 431.80563 2834.93493 423.8703149 2925.086182 426.5320528 2979.653411 409.7624258 3001.586145 476.9717001 3115.893213 482.4157978 3157.906036 457.2160511 3158.458731 306.6515774 3191.069334 436.2065253 3234.066113 444.7724719 3589.872742 232.0473123 3785.215625 471.5395513 3803.196246 467.323708 4025.445313 448.1547056 4259.10708 440.5239271 4544.309372 416.3030795 4569.409692 433.5090027 4789.484766 457.8811325 4798.221875 425.3192999 4808.142969 401.7280631 5376.940039 460.6053011 5496.665326 326.9108776 5522.792578 411.5151266 5771.743842 413.1705674 5937.819434 459.3079796 5960.782324 302.5094261 6014.587708 447.1499365 6042.148975 465.0641455 6049.919745 473.8058355 6105.971973 330.0696729 6119.37273 462.0280668 6138.101462 463.5025877 6437.422616 453.5808972 6459.649023 410.591097 6476.84668 441.3766203 6544.832129 406.9253131 6794.416956 459.8175871 6798.783984 424.5768936 6841.850964 439.305951 6884.825684 316.834952 7407.272168 345.9880066 7444.279688 421.1636782 7786.78584 442.5640136 7793.737451 183.565871 7888.455957 428.5077489 8051.482769 365.2119997 8404.622238 419.1031034 8514.430393 430.4990746 8562.309327 384.2990615 8907.938672 376.0162048 9077.09375 465.8033818 9196.417285 399.5578843 9719.774695 292.2906073 9765.938989 402.4207687 9870.836029 186.0938065 9872.134473 393.8552615 10333.20544 279.3949377 10371.77598 345.0105482 10571.30686 388.1239829 10589.69492 366.519043 10776.79766 414.9174443 10884.2033 322.3979354 11205.92459 455.7236383 11236.68947 403.7180484 11379.80938 295.8479004 11435.30938 323.7734254 11477.37732 299.8750787 11729.66094 367.1207894 11860.3726 318.9111171 12586.32542 325.2265403 12830.27015 339.7275524 12835.68402 245.1016034 12872.4041 338.1098008 13021.69283 417.4150011 13243.3243 369.8984969 13479.58677 387.4112045 13511.23411 392.1631232 14515.2896 468.7921051 15196.25283 405.0797861 15239.95011 407.9835455 15275.15347 181.9203583 15584.91104 379.1465331 16083.64004 234.2012662 16200.91641 218.1268616 16249.03281 370.9373237 16377.52939 337.4047184 16447.2873 328.5417312 16891.26023 434.9678574 17048.40376 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INCHIAUX=AURFZBICLPNKBZ-SYBPFIFISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001E8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001E8 SCANS=1495 287.0470735 457.7498915 379.778265 958.4893121 278.173253 1002.467014 272.381284 1238.446615 420.367547 1360.728882 444.5014038 1875.162109 483.557665 1908.496002 471.2694995 1970.630712 441.3412928 2121.044054 257.9052609 2352.120226 381.0846246 2867.437093 318.213851 2885.555773 458.4110622 3088.852539 353.9929171 3550.174516 300.1841981 3695.633735 473.2085149 3835.997124 481.574918 3897.455065 367.4617207 4140.864475 348.2625152 4478.972493 339.0987244 4537.682292 335.8871372 4845.122152 461.685615 5152.38265 291.5564617 5235.739475 477.9906198 5373.110596 269.9084686 5732.901042 321.0816109 6155.818142 386.1981966 6255.851617 276.6553955 6922.323568 476.3303191 6955.770142 333.9176609 7232.06174 356.8465988 7781.256066 366.7306201 8079.227709 417.5367333 8211.39407 377.2079363 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3226.717837 483.322643 1369.893448 483.9351331 3006.167444 END IONS BEGIN IONS TITLE=GNPS2LIB000000001EA PEPMASS=391.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Androsterone (LMST02020001) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-HLUDHZFRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001EA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001EA SCANS=1497 180.7191478 88448.48284 181.4365988 2452.915725 182.1014707 81128.95675 183.3290037 76511.54557 184.3297948 44724.43422 185.4543042 131878.4277 186.3004576 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417.9422361 10855.52704 419.0382532 16080.23615 420.2702696 19834.12853 421.959973 17791.69472 422.7581384 3008.597498 423.3590796 19997.12326 425.1040904 19892.4165 425.7514759 9412.1196 426.5244395 16605.90085 427.4090714 1233.955798 428.1595789 16980.74235 429.6443753 14520.31637 431.0294018 14264.3316 431.8254589 2684.351127 432.5839894 8530.481227 433.3284795 7451.54761 434.5205503 14620.37852 435.2106361 6373.389209 436.0885786 11108.03879 437.0311809 5236.932417 437.7734537 8068.550963 438.9341817 11229.42614 439.665807 22261.57952 440.344904 5094.803842 441.0894301 13550.91936 441.6482619 3826.330594 442.78976 11737.12553 443.5387139 7094.251741 444.464711 7309.187528 445.2926443 7652.146161 446.3035613 5260.351899 446.9394502 3005.145857 447.7120585 7161.393532 449.318819 14324.91332 451.1003135 19258.06163 452.2761119 543.6546666 453.0183738 19572.57583 454.6442488 11672.73744 455.5872737 3593.790759 456.8553269 9971.494066 458.3944617 7834.624378 459.3458123 557.039707 460.0256309 6419.968923 461.0565441 6348.737835 461.8562905 4300.471967 463.0577125 10139.97642 464.3776854 2329.378167 465.2716676 1361.616101 466.8667711 7122.737395 467.4784428 5594.249387 468.7685138 13611.65027 470.4833539 4548.557674 471.2790837 4184.224268 472.2640641 874.128759 472.8096924 1202.495257 473.4458254 3007.484698 474.4449013 3697.867286 475.4615567 7255.172005 476.4208368 1248.0767 477.6630842 2735.815814 478.2908993 257.6039112 479.2502005 8089.995878 480.1436964 2933.842011 480.808475 1604.868096 481.6117967 995.1092303 482.8016026 4964.477491 483.589889 1472.671454 485.3012424 3558.530373 END IONS BEGIN IONS TITLE=GNPS2LIB000000001EE PEPMASS=391.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Etiocholanolone (LMST02020059) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 INCHIAUX=QGXBDMJGAMFCBF-BNSUEQOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001EE USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001EE SCANS=1501 180.0807515 158681.4693 180.7267245 316012.6913 181.3592806 160214.2552 182.0050169 269238.7264 183.0704232 634175.2894 184.207142 242014.7172 184.9865675 708514.0729 186.0748667 806221.1078 187.2815009 832436.9391 188.5919858 791036.0307 189.2551122 181753.6079 190.3108259 618621.1493 191.2297964 30500.17285 191.8869162 367710.7682 192.7083507 48519.99023 193.27615 301922.1511 194.210282 85808.22461 195.1639322 290828.9846 195.6885986 16676.28125 196.280268 64977.70781 197.1332688 827519.8451 198.2038185 32809.02975 199.110392 1404672.745 200.283211 306081.2627 201.0840737 1081823.191 201.5333305 17044.32152 202.2270375 381548.9857 202.9050542 359480.4842 203.5851266 259076.9754 204.3918921 261096.9828 205.2209028 141871.4697 205.9718701 179715.5933 206.8078828 140548.9757 207.5600878 202885.1458 208.2411915 146370.9813 209.1201044 141867.0702 209.9305891 188083.047 211.2006035 636867.2923 212.1951156 165248.9522 213.1896236 1776163.091 214.2743079 998472.7736 215.3622407 1812122.343 216.420535 498919.7729 217.1602179 868168.654 218.4247367 836674.3438 219.6384581 337536.4145 220.4991587 164978.6099 221.1700017 277341.8686 221.9417884 149483.8767 222.8014629 288290.6126 223.4947208 138254.3665 224.2876588 297587.8242 225.2866706 275365.0725 226.1619136 384968.7972 227.1585728 441741.3026 227.7087545 73288.20604 228.282914 484805.8518 229.3835665 862781.6085 230.4687564 418200.5117 231.1566064 117543.6916 231.7073761 252139.75 232.4347082 209460.3915 233.127834 154536.9776 233.9574024 250563.3108 234.9761187 196163.992 235.746597 113665.8065 236.5958019 194928.3867 237.4452105 234934.6563 238.1374209 93827.95062 239.2974918 771377.051 240.4527698 435380.8076 241.2528428 31507.32539 242.3515941 479496.7004 243.1928148 117200.1644 244.2804938 2351855.428 245.4078987 612093.4372 245.9388486 66078.70163 246.7623229 375833.0211 247.586277 52397.4207 248.2490749 325825.5355 249.6643131 300425.6322 250.6872559 99566.42363 251.4760867 231246.1122 252.0299168 23632.95088 253.1964152 713386.444 254.372893 542909.1301 255.319226 859186.3072 256.0963302 241185.377 257.2938777 2389219.524 258.5894625 687146.5273 259.1351624 16019.87891 259.6569915 219954.8632 260.3268022 246106.1886 261.1737708 159546.8661 261.9857814 263174.0536 262.5924291 162839.3125 263.6662221 289130.8673 264.204741 63239.23574 265.3802871 303607.2371 266.7635064 314449.7892 268.3897023 401403.1432 269.1923647 34190.16263 270.3484044 5681194.679 271.388579 511842.5266 272.1841357 3228334.281 273.514556 1217311.604 274.1692331 3651.150968 275.1880504 780529.0681 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312.9966997 78958.15827 314.0848891 118451.1906 315.2378208 23158.72721 315.9415879 43953.32096 316.9939056 98631.47747 318.0390413 35096.68817 318.6632846 89020.71159 319.3296219 20754.64006 320.2542968 69390.15444 320.8868053 32550.16615 321.924617 110590.8821 323.5316369 98936.82896 324.6527974 14430.34644 325.3174771 59404.84966 326.227015 16851.89648 327.0282661 53658.14525 327.9578434 3082.71416 328.6489675 64782.07393 330.0319385 82115.35384 331.3786114 80280.77116 333.0390442 88287.66387 334.7291902 62075.37474 336.3058473 60402.74749 337.1522147 4132.085498 337.8862603 48150.83427 338.5553894 2546.160807 339.3220791 44556.45091 339.9833315 4086.938957 340.8007871 28118.82772 341.4861367 25322.97183 342.1618127 18523.5665 343.2599705 15572.19557 344.4511229 112036.2267 345.6593549 50525.79297 346.544648 67760.69956 347.3474117 126205.2059 348.3898305 52838.28044 349.3056866 46973.97609 350.0442438 23000.9439 351.0312949 24100.31202 351.8110751 28646.34489 352.7626466 34620.44081 354.1488215 49001.22336 355.0569263 11760.22348 356.009916 40917.23704 356.8788494 21958.45787 357.4558763 7617.915747 358.6725875 52127.85298 359.4421803 961.7631999 360.3806388 2048344.119 361.538751 993204.9493 363.1374538 337762.7856 364.0531919 17895.87669 364.6489162 172367.3382 365.4492643 16643.83719 366.0497955 146152.2969 366.82673 28323.06109 367.5026201 137595.3488 368.3162393 4223.233862 368.8666019 154862.8867 370.1381549 139071.9334 371.2468244 33013.33633 371.9935126 125998.6379 372.9712626 91594.36839 374.1398435 57150.79163 374.9238671 92721.08275 376.3422842 312504.8438 377.7848403 211748.112 379.3074153 121946.1288 379.9271545 3314.313477 380.7798977 113417.9396 382.2619802 120118.2491 383.9117975 110900.993 385.3940643 125003.6036 386.7847746 100171.5639 387.5904581 10624.07049 388.3616052 74987.81367 389.6260023 58515.8776 390.3153455 47185.74053 391.386491 80842.57708 392.1333293 1505.171484 392.9415423 104382.9567 394.6047891 82891.61279 396.116903 75880.48346 397.0525959 94.20078125 397.7232255 59691.13393 399.0179082 46368.40207 399.9616924 42271.02604 400.7373344 15350.81899 401.3985824 14003.00664 401.9538919 53031.76071 402.8747292 20112.58604 403.5569396 35245.2185 404.16076 20239.78309 405.3413964 44900.70169 406.2778808 2386.493669 407.0693794 50411.00767 407.9645045 6211.65035 408.644767 45267.69793 409.4100127 3971.723942 409.9208719 50757.32422 411.3008015 37208.58337 412.2414447 6348.045585 412.8808986 41002.56727 413.8639662 26792.80209 414.6626494 21433.99609 416.0140686 47738.75217 416.5960388 511.8035482 417.2085432 22666.11552 418.1021699 15316.63081 419.1499532 26325.31239 419.8011583 7753.28594 420.6898053 14934.50749 421.2828789 14118.27993 422.1122717 15635.73722 422.8158858 16704.21451 424.1525987 36939.94279 425.5404707 12632.98275 426.5298857 19682.78089 427.1954729 5861.554508 428.0377075 12784.0645 428.7299257 15840.61813 429.4104011 9344.432068 430.5729244 38045.52937 431.308584 1141.993048 432.1319597 28250.91834 433.5926185 28221.91863 434.4001027 3342.10674 435.2362694 4983.124292 436.3453919 5235.395024 437.2619007 3953.257422 438.2072395 4422.732357 440.866333 2443.369466 441.431039 8902.119189 442.6937497 15218.11005 444.0456361 10777.02909 444.6215243 1736.956002 445.4689827 2278.562594 446.1987186 8850.93689 446.8656631 9867.379188 448.3509927 10998.8991 449.1920186 1761.888741 449.7922742 12842.466 451.4192074 15651.37638 453.5102395 2145.307813 454.2744173 5239.721794 455.0069553 5015.962386 456.3132466 546.4408813 457.2405807 5468.894484 458.1238196 9323.363525 459.3125068 13731.43398 461.0902511 7289.218372 461.767911 2364.131152 463.0600883 8753.106151 464.0059353 1141.871899 464.8633266 5623.567662 465.5828552 1449.306315 466.2547136 7747.140522 467.4774263 14911.61683 470.308171 386.8726074 471.2514091 2216.634897 472.6306847 1902.725521 473.2833045 3174.030288 474.8128504 11973.4339 476.5569832 3646.944987 478.480124 3141.521297 480.4027889 965.4981527 481.4814869 8510.505768 482.4540587 7191.200879 484.4905306 3795.165721 485.1652539 1472.01818 END IONS BEGIN IONS TITLE=GNPS2LIB000000001EF PEPMASS=464.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=EI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20alpha-Pregnanediol (LMST02030264) [M.]+ PI=Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=YWYQTGBBEZQBGO-BERLURQNSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001EF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001EF SCANS=1502 303.4513437 184.1875 399.8819996 421.2681478 451.8903636 500.4269206 385.3492323 756.8024902 426.3209229 1377.505371 446.1489563 1486.172201 415.5766602 1570.558268 391.3333574 1792.843424 460.6904137 1832.751302 483.2527404 2035.255013 421.1845703 2260.553874 474.2814689 2443.087728 403.5408661 2511.843811 345.0714397 2709.085612 232.228057 2735.249674 432.4669965 2775.561406 482.0983739 2871.649091 481.1143639 3091.407552 376.1746826 3247.051758 417.4239362 3269.298453 419.0301819 3852.611654 410.7781684 3975.805827 389.9408264 4045.870117 401.9460107 4121.986995 443.5348036 4197.532186 468.8484888 4270.141032 242.9469147 4284.908529 448.1103987 4331.583862 472.7577202 4391.689885 479.0748853 4401.572357 478.2674811 4440.49528 456.1857776 4554.012817 441.3106246 4607.249288 454.2597128 4650.199219 404.221405 4823.075846 424.7556421 5047.097371 462.4455345 5050.816569 264.2951243 5066.926921 449.3846022 5072.078613 484.4799116 5343.460531 468.2093531 5432.155599 392.9064026 5540.895833 406.2983639 5581.332677 473.5754411 5583.948812 429.5658971 5866.262044 476.5841488 5950.803445 459.7864167 5966.613078 298.6725936 6131.267253 471.1489972 6657.999797 466.6509725 6684.196777 461.7383714 6763.901723 431.2454804 6850.085571 350.9466999 7127.303304 448.8277363 7635.267415 266.1434631 7675.73112 413.0664301 7795.316895 364.2225813 7802.605957 463.3086946 7884.893392 458.7293182 7949.446045 456.9640783 8055.671387 359.736122 8181.297689 229.860321 8237.838542 465.4711757 8252.301432 475.3907329 8317.457645 382.246582 8335.761719 245.9157867 8338.157552 480.2233551 8423.340454 434.5508309 8427.002848 405.7944946 8649.880208 457.5896722 8655.566447 450.1663616 8724.851156 366.7184093 8768.879639 346.467386 8931.183594 409.6062415 9236.48277 356.0550018 9325.923421 251.9963989 9343.408854 300.5697531 9566.552409 425.5514731 9694.210978 401.2057683 9795.323079 408.9277191 10157.83285 337.6153059 10348.65365 352.5869959 10366.3455 393.5491415 10397.01367 423.8150117 10414.1097 396.6038937 10612.73556 368.3097243 10678.84784 323.0308781 10680.62594 343.2085266 10687.03451 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(LMFA03060087) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=JSFATNQSLKRBCI-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001EZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001EZ SCANS=1712 51.2555801 223.7401428223 51.31221079 244.8389587402 52.71087658 234.8931884766 52.97851576 259.7816467285 54.50286145 224.6078338623 55.83263702 232.8233184814 56.28692603 242.8840942383 56.6114829 275.3621520996 56.64940497 221.9204559326 57.20897509 226.6599273682 59.0139697 266.6604919434 59.7071369 237.139465332 59.80460807 217.2017211914 61.64280033 233.2554016113 62.07996442 202.7228851318 62.23666246 239.5111694336 63.16601122 232.4921112061 64.15077646 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TITLE=GNPS2LIB000000001F0 PEPMASS=319.2279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25,33,45 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=15-HETE (LMFA03060087) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+ INCHIAUX=JSFATNQSLKRBCI-USWFWKISSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001F0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001F0 SCANS=1713 50.55489305 236.7598266602 50.6152778 239.446472168 51.19510042 198.2594299316 51.60409851 182.8737792969 52.35610107 191.34324646 52.6812669 184.3416290283 53.76614407 210.7662811279 55.78913236 175.1960601807 57.58040112 181.9120025635 59.01396986 1427.6982421875 59.62903905 223.3887176514 59.84332077 210.717086792 60.00272912 188.467086792 60.04691615 185.1432342529 60.50612294 197.6107025146 61.7629282 207.9743499756 62.55990856 192.2932739258 62.93053246 186.8307495117 63.57027477 196.4283447266 64.06352834 189.3740539551 65.81704182 179.1850585938 66.56884193 198.2143707275 67.54030245 196.8121643066 67.55209077 259.5672302246 68.24480459 171.8343505859 69.15159254 192.6016235352 69.22033718 197.5258483887 69.47044929 216.6480102539 70.86745647 210.5247802734 71.69251234 178.6874694824 72.32900797 196.3711395264 72.41291593 222.5889129639 73.429807 238.2044677734 75.49440025 180.662979126 78.5628544 196.6248168945 78.81601279 182.7558898926 79.97310709 203.9801330566 82.52533402 188.0591125488 83.94193968 254.5120697021 86.28014169 212.2568817139 89.59431296 208.2469329834 89.86752502 212.0140380859 91.57709266 213.0438232422 92.70830766 197.091293335 97.25547124 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46.5221443176 272.8875386 55.4488983154 273.1912689 53.7016639709 277.1813201 50.969379425 286.2712983 57.4548797607 292.9826033 50.0974273682 293.8359904 47.6932983398 296.4902473 48.5713157654 296.9813459 48.0057525635 297.1508932 47.334274292 300.308983 54.5429000854 307.0779769 48.3423156738 309.3941148 54.4997634888 310.5742876 55.7705307007 313.0476519 51.6104736328 314.0463566 45.8193435669 314.5383164 50.1822967529 317.2133964 390.7211303711 322.3932713 55.0228919983 335.2234906 3066.1379394531 339.3818938 45.0725898743 344.758169 59.9772148132 352.6083596 53.9704742432 356.3298717 51.5547218323 360.8708471 52.1685066223 END IONS BEGIN IONS TITLE=GNPS2LIB000000001FC PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=17,27,37 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(18)-EpETE (LMFA03000004) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=GPQVVJQEBXAKBJ-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001FC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001FC SCANS=1726 50.03759265 47.8714637756 50.14440718 62.9204864502 50.25523813 55.482460022 50.47290413 64.1403045654 50.53743261 60.5169525146 50.54492483 60.3181838989 50.74180431 52.1462593079 52.77228579 58.6189727783 52.94163247 53.1434059143 53.43319541 57.5947380066 53.54795834 50.60779953 53.91797695 53.7984580994 54.00676625 66.3517837524 54.17297569 51.0432281494 54.48043334 55.0495643616 54.92584677 55.9793434143 55.06217801 53.8868484497 55.17785091 51.8136825562 55.28098699 56.4128837585 55.29240285 51.9585266113 55.78835341 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264.6561339 58.8815231323 266.5732807 58.0768852234 268.5253465 58.1461448669 269.1891806 104.230796814 270.7068951 59.3988075256 273.2226497 6108.5791015625 276.0017836 55.5377120972 278.3831097 69.0454788208 281.0214162 62.3680305481 281.1349955 52.3722839355 281.1887282 58.3314628601 282.7033848 51.1836853027 287.70488 48.8284950256 290.7900782 62.3101425171 291.3960381 53.1433067322 293.0152017 53.0169944763 294.0046578 62.5168075562 295.7982424 55.8926315308 297.443901 61.8018951416 297.5370745 52.7515182495 298.5817466 52.4213867188 298.6059982 71.7489700317 299.0816751 64.4462051392 299.2017125 11928.061523438 299.9520866 47.6883087158 305.5207142 51.4155349731 306.433826 57.927482605 306.8841337 56.9417877197 307.6870389 52.7077636719 308.7712515 50.5955886841 311.1239219 51.4368515015 311.9584967 54.0455360413 313.9994922 58.7939872742 317.212279 41092.234375 322.3657106 56.6918945313 326.9371467 51.4599304199 332.8433926 54.5006446838 335.115711 62.198425293 336.3210889 62.8180122375 341.1669525 61.5680351257 342.2974078 60.520236969 342.6898541 64.1131210327 END IONS BEGIN IONS TITLE=GNPS2LIB000000001FD PEPMASS=317.2122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=25,33,45 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Negative ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=17(18)-EpETE (LMFA03000004) [M-H]- PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CCC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O INCHI=InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12- INCHIAUX=GPQVVJQEBXAKBJ-JPURVOHMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001FD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001FD SCANS=1727 50.7821651 50.7825431824 50.88470617 61.5318489075 51.87127585 57.1502380371 52.22306607 53.0616531372 52.52344291 54.2140159607 52.95448627 63.7454338074 53.60847557 58.0585746765 53.7682652 55.5051651001 53.78679232 47.9742965698 53.81286247 47.0027503967 54.74423576 54.6996498108 54.76680354 51.470287323 54.8539936 51.8527984619 54.98628093 52.2475852966 55.63092063 51.9531059265 56.08848948 53.2263412476 56.10209259 52.5142555237 56.34073395 49.9709281921 56.35620186 57.686920166 56.39413631 56.813243866 56.43303092 52.9927902222 57.03467361 2166.1921386719 57.04106759 53.5148162842 57.15912199 57.8871574402 57.7470622 48.2737236023 58.01191757 55.4623336792 58.05206004 58.9192504883 58.3422363 49.0899353027 58.93981762 52.6667289734 59.01388683 8364.2734375 59.63946056 46.9313621521 59.73866372 47.3618850708 60.51994885 51.0111846924 60.64978111 61.9757003784 60.71094053 49.140953064 61.05545772 49.1200637817 61.3379812 57.6414146423 61.49714229 56.7800254822 61.56467938 54.7619400024 61.67652429 49.5326538086 61.70518759 52.6651535034 61.70759211 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58.4251327515 87.95467502 54.5450744629 88.38946121 49.6402015686 88.69214839 55.8834991455 88.82694164 56.2195129395 88.82913427 55.154876709 89.13342182 51.2337303162 89.35202846 52.5944023132 89.95229554 49.9573059082 90.4558044 50.9425773621 92.73037123 49.852809906 93.06638225 54.8128204346 93.07095427 133.4118804932 93.15804455 48.1086120605 94.79744566 47.9491844177 94.92331246 52.0811538696 96.43306857 51.6421813965 96.88237954 48.3115768433 97.03157917 52.6711883545 97.06602922 2597.1306152344 97.46145212 52.9966773987 99.11609001 49.3250083923 99.55771474 53.7950172424 100.9215653 65.3125076294 101.0977006 48.643497467 101.2297907 56.4832992554 101.3832481 68.2121200562 101.4489272 47.8278236389 101.4994145 68.4321289063 101.8789725 51.9129676819 101.9456904 54.3512649536 102.9247845 52.625289917 103.2419493 52.9196205139 103.6910372 54.049621582 104.5469898 51.2298126221 104.8989347 49.3313102722 104.9032737 59.219581604 105.051187 53.3560333252 105.059014 51.6875648499 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44.6883811951 263.6016466 47.3963775635 265.7211029 46.5977897644 267.3213845 50.5570259094 269.1948779 45.7876319885 269.5611232 48.5167312622 269.6811419 56.0517425537 272.329114 42.7998504639 272.537567 46.0420188904 273.2228804 2513.1123046875 274.9383431 68.0683746338 276.8746601 46.5033111572 282.6215793 53.7074317932 284.0365002 53.5716743469 287.4322108 50.4551506042 289.7612637 48.3281211853 290.1471487 57.9935531616 290.3534432 41.6011581421 297.6148714 46.6688766479 299.2017732 3677.7204589844 299.4489356 50.6832122803 303.2546952 48.6090393066 305.1364039 46.9134979248 305.2686484 57.9312171936 305.396191 47.3180847168 311.0381458 45.1336860657 315.5829271 50.749671936 317.2121879 8398.95703125 317.8085152 53.9492301941 320.2327721 48.1327781677 325.4591382 47.8020095825 334.0206397 44.5138549805 335.3800147 47.3562774658 335.5681165 48.6193351746 338.8784208 44.5802078247 342.6202792 50.8168678284 END IONS BEGIN IONS TITLE=GNPS2LIB000000001FF PEPMASS=317.2122 CHARGE=1 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42.6481018066 372.9972668 44.3488998413 375.4158015 38.3449630737 375.7076379 43.4418334961 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JN PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7beta-hydroxy-cholesterol(d7) (LMST01010008) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=OYXZMSRRJOYLLO-SVAMASIOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JN USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JN SCANS=1888 51.78583908 1994.4450683594 52.19176102 2238.2578125 55.05418015 2162.0234375 57.06985474 13505.815429688 58.07601547 2358.9289550781 60.08876419 9765.6376953125 61.09502411 6529.7670898438 63.10759735 13346.56640625 64.11378479 3233.0739746094 64.69420624 2226.1037597656 67.05422974 10701.791992188 69.06988525 7118.1904296875 70.07614136 2879.3171386719 71.08555603 9574.142578125 72.08879852 7240.4736328125 73.09503174 4399.23046875 74.10125732 2744.0520019531 74.10438538 5334.5727539063 75.10751343 6157.8120117188 75.11053467 2861.4555664063 76.11389923 3007.8552246094 77.12319946 7933.25 78.12966919 3539.603515625 79.05431366 4864.357421875 81.06984711 45246.1796875 82.07618713 6764.6176757813 83.04912567 3037.2084960938 83.08544922 11262.051757812 84.08877563 3302.5092773438 84.09186554 5573.2275390625 85.09487152 2341.4670410156 85.10121918 3050.4946289063 86.10447693 6259.609375 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2156.2416992188 245.1904602 5135.1489257813 250.2548523 4176.4145507813 252.2700195 14188.88671875 254.2033691 3860.998046875 254.2863464 3786.1198730469 255.2108307 66732.234375 259.2059326 7539.1362304688 264.2711487 10115.315429688 266.1600952 2312.6665039063 266.2860107 16732.67578125 269.2263489 3178.1831054688 271.2059937 2719.349609375 273.221405 22336.45703125 278.2861938 9265.09765625 280.3026733 5577.703125 292.3026123 9568.08203125 294.3175354 5387.603515625 296.2964478 2378.279296875 304.3031616 3050.8015136719 306.3184204 4139.9926757813 332.3327637 22558.177734375 334.3491516 8581.673828125 346.3509216 2695.8610839844 374.3797913 526323.625 392.3903503 604670.0625 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JO PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7beta-hydroxy-cholesterol(d7) (LMST01010008) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=OYXZMSRRJOYLLO-SVAMASIOSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JO USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JO SCANS=1889 50.58720779 1791.1759033203 50.73309708 1664.9527587891 55.05422211 6253.77734375 56.06048203 3166.1586914063 57.04933929 1880.4290771484 57.06983566 14214.256835938 58.07307816 4397.3735351563 59.04920197 5795.814453125 59.07936096 1958.6408691406 59.08242035 2132.0505371094 60.08874893 9492.099609375 61.09495163 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SMILES=C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O INCHI=InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 INCHIAUX=SWINWPBPEKHUOD-JPVZDGGYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JP USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JP SCANS=1890 202.9212 750000.0 206.8354 726000.0 212.9792 574000.0 214.9149 596000.0 227.1041 2300000.0 228.8819 932000.0 239.0097 836000.0 241.1151 3798000.0 242.1563 1066000.0 242.8308 592000.0 244.8822 764000.0 246.7474 668000.0 247.078 354000.0 247.3 84000.0 248.0014 3676000.0 248.7 292000.0 248.8954 798000.0 253.0939 1604000.0 255.1391 16358000.0 256.1626 2072000.0 265.1067 3184000.0 266.375 496000.0 267.1017 492000.0 267.4207 242000.0 269.1117 1104000.0 270.9296 500000.0 272.9232 530000.0 275.0058 748000.0 279.1512 514000.0 281.2106 1972000.0 283.0862 22354000.0 283.9646 1284000.0 284.3 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-hydroxyestrone (LMST02010056) [M-H]+ PI=Natalie Homer, James Weatherill, Nina Denver, Ioannis Stasinopoulos, Scott Denham, Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O INCHI=InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1 INCHIAUX=XQZVQQZZOVBNLU-QDTBLXIISA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JQ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JQ SCANS=1891 200.9709 904000.0 202.8632 1530000.0 204.9419 1116000.0 206.9454 728000.0 210.9828 1442000.0 212.9604 1010000.0 214.9899 1354000.0 216.9824 970000.0 220.116 1014000.0 220.896 700000.0 222.9129 774000.0 224.9038 796000.0 227.0982 3464000.0 228.8685 2846000.0 238.9751 958000.0 241.0284 1730000.0 242.0961 1114000.0 248.1897 1654000.0 253.003 758000.0 255.178 27278000.0 256.1576 3938000.0 262.9311 776000.0 265.009 1472000.0 267.0441 864000.0 269.0671 1474000.0 270.8694 1420000.0 274.9989 954000.0 276.9682 966000.0 281.1491 1392000.0 283.1681 15296000.0 284.1891 1444000.0 285.0322 80816000.0 286.0484 10872000.0 287.0833 5524000.0 287.9902 286000.0 288.7267 1418000.0 293.0756 1732000.0 297.1349 1498000.0 301.0642 1232000.0 305.0027 2972000.0 308.9816 1186000.0 311.1248 3460000.0 312.9998 4486000.0 315.0847 2544000.0 321.0009 1592000.0 322.95 928000.0 325.049 4144000.0 329.0327 1452000.0 331.0482 2818000.0 331.9833 348000.0 334.5462 578000.0 336.2546 9792000.0 337.2074 2388000.0 339.1134 2616000.0 340.9149 342000.0 349.2356 5250000.0 350.3027 1028000.0 353.0442 950000.0 354.8414 1274000.0 356.2727 1944000.0 357.1742 786000.0 366.9434 940000.0 375.213 1902000.0 376.296 680000.0 377.3043 3144000.0 378.3374 856000.0 382.4911 718000.0 397.0049 1726000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JR PEPMASS=285.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=16alpha-hydroxyestrone (LMST02010041) [M-H]+ PI=Natalie Homer, James Weatherill, Nina Denver, Ioannis Stasinopoulos, Scott Denham, Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)C2=O INCHI=InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 INCHIAUX=WPOCIZJTELRQMF-QFXBJFAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JR USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JR SCANS=1892 242.0999 3878000.0 255.1573 17226000.0 256.0659 2354000.0 283.1536 19366000.0 284.0989 1858000.0 285.062 241366000.0 286.0597 42174000.0 287.0792 5820000.0 293.0973 2874000.0 305.119 16478000.0 306.0143 3604000.0 331.0875 8206000.0 336.2694 4764000.0 349.2197 2536000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JS PEPMASS=287.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-hydroxyestradiol (LMST02010028) [M-H]+ PI=Natalie Homer, James Weatherill, Nina Denver, Ioannis Stasinopoulos, Scott Denham, Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O INCHI=InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 INCHIAUX=QOZFCKXEVSGWGS-ZHIYBZGJSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JS SCANS=1893 200.1 602000.0 200.9898 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81358000.0 288.1473 17928000.0 289.0789 2960000.0 293.1172 8618000.0 294.04 1858000.0 295.0897 2526000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JT PEPMASS=299.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-Methoxyestrone (LMST02010057) [M-H]+ PI=Natalie Homer, James Weatherill, Nina Denver, Ioannis Stasinopoulos, Scott Denham, Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=COc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1 INCHIAUX=PUEXVLNGOBYUEW-BFDPJXHCSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JT SCANS=1894 227.0983 742000.0 239.0652 366000.0 241.1814 1216000.0 242.1192 2426000.0 242.9853 330000.0 248.0527 1188000.0 248.877 252000.0 253.175 410000.0 255.1624 11598000.0 256.1318 1390000.0 265.0203 504000.0 272.9 86000.0 275.0534 306000.0 281.2646 1028000.0 282.037 92000.0 283.1027 7482000.0 284.0965 4598000.0 284.907 716000.0 285.1 408000.0 285.2627 408000.0 293.0921 614000.0 297.1902 1316000.0 298.152 208000.0 299.0843 40178000.0 300.0973 6712000.0 300.9496 1020000.0 309.1346 412000.0 311.1012 2790000.0 312.2443 506000.0 312.8532 376000.0 319.0931 2080000.0 320.125 368000.0 325.0975 2128000.0 326.0333 370000.0 326.3643 142000.0 336.3347 1904000.0 337.234 602000.0 339.1028 2060000.0 340.228 402000.0 341.008 532000.0 345.1527 678000.0 349.2957 566000.0 377.4155 506000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JU PEPMASS=301.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4-Methoxyestradiol-17beta (LMST02010055) [M-H]+ PI=Natalie Homer, James Weatherill, Nina Denver, Ioannis Stasinopoulos, Scott Denham, Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=COc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 INCHI=InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1 INCHIAUX=BCWZIZLVBYHFES-PYEWSWHRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JU SCANS=1895 200.275 12000.0 200.8143 110000.0 202.8857 94000.0 204.71 36000.0 205.0286 30000.0 205.3 16000.0 206.8316 100000.0 211.0 172000.0 211.2 76000.0 211.9286 66000.0 212.2222 18000.0 212.9533 146000.0 214.2 12000.0 214.879 158000.0 215.2 46000.0 216.89 98000.0 218.825 18000.0 219.175 40000.0 219.73 14000.0 220.1667 42000.0 220.9 28000.0 221.1357 30000.0 222.1 12000.0 222.9 16000.0 223.3 10000.0 225.06 64000.0 225.9 16000.0 226.1 14000.0 227.0792 424000.0 227.8 24000.0 228.1 24000.0 228.3 10000.0 228.917 214000.0 230.7778 24000.0 232.85 20000.0 233.5 10000.0 233.9 12000.0 234.8375 46000.0 235.1 30000.0 235.3 14000.0 235.93 58000.0 237.1 30000.0 238.828 108000.0 239.3 24000.0 240.9 190000.0 241.1882 342000.0 241.8289 92000.0 242.4078 212000.0 243.1 18000.0 246.8 18000.0 248.1243 550000.0 248.6 234000.0 249.9625 18000.0 250.4 10000.0 252.8733 232000.0 253.4053 106000.0 253.8 12000.0 254.2 18000.0 255.1913 5350000.0 256.1237 912000.0 257.1479 144000.0 258.5 12000.0 259.3 22000.0 260.9 30000.0 261.1 18000.0 262.55 30000.0 263.1833 40000.0 263.8 10000.0 264.8633 346000.0 265.9154 26000.0 266.2429 22000.0 266.9 32000.0 267.145 38000.0 269.0838 132000.0 269.5 26000.0 270.3 32000.0 270.8214 80000.0 271.2 18000.0 271.475 12000.0 272.6 24000.0 272.9039 146000.0 274.3 10000.0 274.8917 102000.0 275.4 10000.0 276.05 36000.0 277.0588 78000.0 279.1229 148000.0 280.0647 126000.0 281.2167 418000.0 281.9 28000.0 282.2 10000.0 282.4375 10000.0 283.252 4136000.0 284.1645 724000.0 285.11 230000.0 285.8941 394000.0 286.3162 768000.0 286.9 434000.0 287.1971 180000.0 287.925 40000.0 288.2 18000.0 289.0605 208000.0 289.5 14000.0 290.1571 36000.0 290.8 56000.0 291.3 16000.0 293.1437 402000.0 293.82 40000.0 294.5455 100000.0 294.8 100000.0 295.1 64000.0 295.4 22000.0 296.2 10000.0 297.1026 1016000.0 297.8 36000.0 298.1104 154000.0 299.0851 378000.0 299.675 18000.0 300.0 48000.0 301.1907 6252000.0 302.061 1478000.0 302.9874 270000.0 303.975 14000.0 304.3 12000.0 305.1125 30000.0 306.6667 60000.0 306.9583 18000.0 307.2 22000.0 309.0404 320000.0 309.8667 58000.0 310.2 24000.0 311.0839 3818000.0 311.8425 576000.0 312.89 164000.0 313.2 74000.0 313.9 10000.0 315.3235 54000.0 316.3 14000.0 317.3 16000.0 318.4889 34000.0 318.92 16000.0 319.3 62000.0 320.25 24000.0 321.1466 1018000.0 322.02 154000.0 323.0167 100000.0 323.5 14000.0 323.9 12000.0 324.3625 12000.0 325.1376 2382000.0 326.0677 404000.0 327.1474 178000.0 328.1 16000.0 329.0842 338000.0 330.1 10000.0 330.3 14000.0 331.0143 56000.0 331.4 10000.0 332.2778 48000.0 332.7 10000.0 334.15 26000.0 334.4 16000.0 334.8 10000.0 335.0875 34000.0 336.2329 1724000.0 337.3022 426000.0 337.9182 14000.0 338.1833 38000.0 338.5 96000.0 339.1459 1506000.0 340.1786 266000.0 340.9421 220000.0 341.2 128000.0 341.56 12000.0 342.2538 66000.0 342.8214 22000.0 343.0682 86000.0 343.4 24000.0 344.875 16000.0 345.3 14000.0 346.92 124000.0 348.5 12000.0 349.222 458000.0 349.9125 122000.0 350.1 76000.0 350.4 76000.0 351.0 36000.0 353.2738 496000.0 354.0842 48000.0 354.751 456000.0 355.1 154000.0 355.2368 154000.0 356.2693 852000.0 357.0 144000.0 357.2 90000.0 357.5 34000.0 358.0846 34000.0 359.1643 18000.0 361.0 52000.0 361.3111 26000.0 361.95 16000.0 363.0037 100000.0 363.4428 16000.0 364.2 24000.0 365.1818 44000.0 365.4 12000.0 366.525 12000.0 367.12 108000.0 367.4 36000.0 369.1867 90000.0 369.9 18000.0 370.8667 68000.0 372.4286 40000.0 373.2 64000.0 374.7 20000.0 375.3118 130000.0 376.3 14000.0 376.5 10000.0 377.2926 226000.0 378.4 16000.0 379.1 18000.0 380.8 44000.0 381.31 22000.0 382.3187 58000.0 382.8125 18000.0 383.125 30000.0 383.6 12000.0 384.6 14000.0 385.0 16000.0 385.4 16000.0 387.1 14000.0 389.13 14000.0 389.3 24000.0 390.8929 30000.0 392.04 12000.0 393.1 34000.0 394.7 24000.0 395.0 14000.0 395.225 12000.0 396.0 14000.0 396.225 22000.0 396.6 28000.0 397.2607 126000.0 398.0 10000.0 398.4 16000.0 399.2588 78000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JV PEPMASS=365.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=46 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20beta-Hydroxycortisol (LMST02030270) [M+H]+ PI=Natalie Homer, Ruth Morgan, Scott Denham, Joanna Simpson DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=AWWCEQOCFFQUKS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JV USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JV SCANS=1896 55.0744 3047000.0 61.0031 3624000.0 65.0304 3296000.0 67.0519 3350000.0 77.0397 17592000.0 79.0472 7052000.0 81.0614 3101000.0 91.0445 18011000.0 93.0657 3806000.0 97.0761 4209000.0 103.1038 3033000.0 105.1021 10174000.0 107.0967 2807000.0 115.0764 9253000.0 117.0893 3344000.0 119.1202 4375000.0 121.0772 17762000.0 123.1687 3061000.0 127.0828 3879000.0 128.0927 8651000.0 129.1023 3343000.0 131.1096 3679000.0 141.0957 5073000.0 143.1094 3668000.0 145.1008 5560000.0 147.1454 8651000.0 149.1782 3436000.0 155.0606 3294000.0 157.109 3476000.0 159.1208 3791000.0 161.1923 3497000.0 163.1333 3289000.0 165.125 4198000.0 169.1379 3443000.0 171.104 4029000.0 173.1718 6388000.0 185.137 7773000.0 211.1745 3583000.0 223.1507 3103000.0 251.1642 4744000.0 253.2434 3634000.0 269.1881 48647000.0 293.1927 3877000.0 311.1979 4720000.0 329.209 5847000.0 365.2384 319612992.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JW PEPMASS=363.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=20beta-Dihydrocortisone (LMST02030266) [M+H]+ PI=Natalie Homer, Scott Denham, Joanna Simpson DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=XBIDABJJGYNJTK-GNIMZFFESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JW USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JW SCANS=1897 55.0595 4300000.0 65.0235 4108000.0 77.0557 22158000.0 79.0533 9233000.0 91.0462 22874000.0 93.0699 6269000.0 105.0851 14932000.0 107.1053 7170000.0 115.0544 11420000.0 117.118 4594000.0 119.1099 6098000.0 121.0888 10916000.0 128.095 10040000.0 129.0365 4009000.0 131.1155 4063000.0 133.0938 5507000.0 141.0682 4278000.0 145.1084 8030000.0 147.0913 7371000.0 148.1186 4599000.0 163.1375 45012000.0 165.1159 5239000.0 171.13 6330000.0 189.1194 4130000.0 267.1935 10555000.0 285.1694 8012000.0 301.1959 5232000.0 327.1801 5054000.0 345.1774 5879000.0 363.2268 470947008.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JX PEPMASS=469.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-20 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Glycyrrhetinic acid (LMPR0106150014) [M-H]+ PI=Natalie Homer, Scott Denham, Joanna Simpson DATACOLLECTOR=LIPID MAPS SMILES=CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JX SCANS=1898 353.1224 3144430080.0 367.1693 1586040064.0 377.2351 1371219968.0 381.1826 1260909952.0 397.2109 1234269952.0 459.2513 1417789952.0 469.2776 112236183552.0 470.1349 36503470080.0 471.1302 7583190016.0 472.1222 1066929984.0 485.252 1306800000.0 511.3982 1591120000.0 515.3041 3357029888.0 516.3104 1051539968.0 539.4688 1356019968.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JY PEPMASS=303.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=46 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11beta-Hydroxyandrostenedione (LMST02020066) [M+H]+ PI=Natalie Homer, Sofia Laforest, George Just, Ruth Andrew DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 INCHIAUX=WSCUHXPGYUMQEX-KCZNZURUSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JY SCANS=1899 102.7364 28000.0 103.4 12000.0 105.0308 93000.0 106.6 19000.0 107.2 7000.0 114.8 19000.0 115.28 33000.0 117.2 41000.0 118.8 16000.0 121.0051 99000.0 123.1657 52000.0 126.8 17000.0 128.1758 58000.0 128.8 29000.0 129.2 51000.0 131.0 10000.0 132.8267 15000.0 135.2 7000.0 141.3286 16000.0 142.2 11000.0 142.8 16000.0 143.2333 31000.0 145.0 54000.0 147.0 10000.0 150.9 14000.0 151.4 5000.0 152.8 16000.0 154.4 7000.0 155.1454 13000.0 156.8 6000.0 157.2 9000.0 158.9286 31000.0 163.22 30000.0 164.8 11000.0 167.0857 8000.0 170.8 6000.0 171.4 11000.0 173.1167 7000.0 174.8 25000.0 175.1333 8000.0 178.25 6000.0 179.4 6000.0 181.4 8000.0 182.6 9000.0 183.0 6000.0 184.6 6000.0 185.2 15000.0 189.2 5000.0 191.2 7000.0 195.4 9000.0 196.6 15000.0 197.2 6000.0 204.2 5000.0 209.0 10000.0 209.5 9000.0 210.8 6000.0 227.0 7000.0 237.25 11000.0 239.2 35000.0 241.0 25000.0 243.2 8000.0 256.8 12000.0 267.1667 84000.0 284.4 5000.0 285.2372 62000.0 303.3178 582000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001JZ PEPMASS=305.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-55 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=11beta-Hydroxyetiocholanolone (LMST02020149) [M-H]+ PI=Natalie Homer, Sofia Laforest, Ruth Andrew, Scott Denham DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12 INCHI=InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,17-,18+,19+/m1/s1 INCHIAUX=PIXFHVWJOVNKQK-DLAZEALESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001JZ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001JZ SCANS=1900 104.9 12000.0 105.2 4000.0 105.7889 40000.0 107.1333 120000.0 109.0008 840000.0 110.5 10000.0 111.0434 142000.0 113.3 4000.0 118.9857 66000.0 119.4182 14000.0 120.0 14000.0 120.5 34000.0 120.9235 202000.0 122.9756 248000.0 128.8 8000.0 129.1 4000.0 129.4 8000.0 130.8 16000.0 131.0 10000.0 131.2 10000.0 131.7 48000.0 132.0565 70000.0 132.9429 44000.0 134.625 30000.0 134.8 10000.0 135.0313 30000.0 135.4 10000.0 136.4 10000.0 136.9 24000.0 137.1 14000.0 137.4286 6000.0 140.8 12000.0 143.1 6000.0 144.7167 10000.0 145.1 20000.0 145.4 14000.0 146.4 6000.0 146.6 4000.0 146.9286 46000.0 147.24 12000.0 148.5 16000.0 149.15 10000.0 151.15 6000.0 154.6 10000.0 154.8875 24000.0 155.3 26000.0 156.7 8000.0 157.1 22000.0 157.4 12000.0 158.0 14000.0 158.3 6000.0 158.6 18000.0 158.9727 42000.0 159.7 6000.0 160.4 12000.0 161.1435 112000.0 162.8786 58000.0 163.4 12000.0 164.8 4000.0 165.2 6000.0 168.9 12000.0 169.125 24000.0 170.8 16000.0 171.15 24000.0 172.5364 28000.0 172.9474 112000.0 174.9216 152000.0 175.4 6000.0 176.9833 10000.0 177.275 14000.0 178.8 6000.0 179.4 4000.0 181.2 12000.0 181.575 8000.0 182.4286 14000.0 182.7 10000.0 183.175 22000.0 183.9 8000.0 184.921 1242000.0 185.7 6000.0 186.7474 54000.0 187.5 12000.0 188.6 14000.0 189.0333 36000.0 189.4 8000.0 191.0 6000.0 191.4 10000.0 192.4 10000.0 193.1219 398000.0 194.8333 18000.0 195.225 18000.0 195.8667 10000.0 197.0037 106000.0 197.6667 10000.0 198.14 32000.0 198.8 86000.0 199.4 8000.0 200.6 22000.0 201.1111 108000.0 202.9 12000.0 203.4 8000.0 204.68 26000.0 205.2167 44000.0 206.65 16000.0 206.92 38000.0 207.3 24000.0 208.5 12000.0 209.3428 72000.0 210.3 10000.0 211.2 114000.0 212.896 600000.0 213.3 146000.0 214.7 46000.0 215.0897 160000.0 216.5 6000.0 216.8 28000.0 217.24 32000.0 219.1 6000.0 219.5 14000.0 220.8 16000.0 221.15 12000.0 223.1 24000.0 223.4 4000.0 223.9 4000.0 224.5 16000.0 225.12 28000.0 225.3833 38000.0 226.6 32000.0 226.9286 86000.0 227.325 36000.0 229.0921 242000.0 230.6 58000.0 230.9 168000.0 231.1797 190000.0 232.5 16000.0 232.7 10000.0 233.0313 52000.0 233.3929 30000.0 235.0773 170000.0 235.7 6000.0 236.95 6000.0 237.2667 12000.0 238.84 28000.0 239.2222 12000.0 239.6 12000.0 241.0515 204000.0 242.1 6000.0 242.8 92000.0 243.0148 160000.0 243.3308 118000.0 243.7 14000.0 244.6 14000.0 245.1 86000.0 245.7 10000.0 245.9 4000.0 246.52 30000.0 246.8125 28000.0 247.0846 116000.0 247.4 28000.0 248.8 12000.0 249.1133 32000.0 249.4 6000.0 250.0 10000.0 251.0909 244000.0 251.9286 6000.0 252.8 54000.0 253.3667 24000.0 253.6 10000.0 254.2 4000.0 254.7229 90000.0 255.3083 34000.0 255.6 12000.0 256.7 26000.0 257.0 54000.0 257.4444 20000.0 257.8154 10000.0 258.45 50000.0 259.1167 320000.0 260.64 14000.0 261.6 172000.0 262.2 58000.0 262.6 12000.0 263.05 8000.0 264.9419 124000.0 265.3931 44000.0 265.8 4000.0 266.3 10000.0 266.8655 526000.0 267.362 150000.0 268.0667 16000.0 269.049 824000.0 269.9409 62000.0 270.445 50000.0 270.7385 134000.0 271.0069 62000.0 271.4384 24000.0 271.7667 8000.0 272.3 26000.0 272.6 18000.0 273.1727 70000.0 274.2 4000.0 274.6 6000.0 274.8 72000.0 275.4 10000.0 276.9 4000.0 277.2 8000.0 281.0083 190000.0 283.1709 992000.0 283.95 14000.0 285.0855 2742000.0 286.1 10000.0 287.1442 1544000.0 299.2 4000.0 300.7 18000.0 301.048 78000.0 301.5625 18000.0 302.4 6000.0 303.0871 212000.0 303.5 14000.0 305.1234 854000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K0 PEPMASS=347.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5alpha-Dihydrocorticosterone (LMST02030281) [M-H]+ PI=Shazia Khan DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 INCHI=InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=CTTOFMJLOGMZRN-DYWNTJRHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K0 SCANS=1901 101.0575 170000.0 104.98333333333 30000.0 107.15714285714 20000.0 109.06964285714 100000.0 110.88857142857 50000.0 113.02068965517 90000.0 113.34545454545 40000.0 115.12 30000.0 119.00746268657 90000.0 120.72857142857 70000.0 121.25714285714 40000.0 123.10651208683 1350000.0 124.81818181818 40000.0 125.28888888889 30000.0 126.85 10000.0 127.3 20000.0 135.16111111111 40000.0 137.07586206897 180000.0 138.97083333333 60000.0 141.1 20000.0 144.96923076923 20000.0 146.71818181818 40000.0 148.85 10000.0 155.09241982507 480000.0 157.2 40000.0 158.9 10000.0 162.9 10000.0 167.07 20000.0 168.975 20000.0 171.13529411765 40000.0 173.02083333333 60000.0 174.9 30000.0 175.3 20000.0 175.88666666667 40000.0 176.32857142857 20000.0 177.17272727273 30000.0 178.85 10000.0 184.95 10000.0 185.34444444445 30000.0 186.9 40000.0 187.325 20000.0 189.2875 50000.0 191.05207808564 2830000.0 193.15 30000.0 195.2 20000.0 197.47142857143 20000.0 199.05714285714 30000.0 199.5 10000.0 201.15 20000.0 202.95 10000.0 205.11621621622 70000.0 207.3 10000.0 208.8 20000.0 211.5 20000.0 213.25957446808 70000.0 215.0 10000.0 215.4 10000.0 217.01451612903 90000.0 218.9 10000.0 219.4 10000.0 221.35 10000.0 224.9 30000.0 227.15112359551 320000.0 228.85555555555 50000.0 229.25789473684 80000.0 231.175 60000.0 233.16363636364 20000.0 239.20555555556 60000.0 241.13845593591 990000.0 243.18269791007 5650000.0 244.91904761905 100000.0 245.29 160000.0 247.35 10000.0 253.04545454545 40000.0 255.16759259259 200000.0 257.07906976744 90000.0 259.20594059406 210000.0 261.16091954023 640000.0 262.97777777778 20000.0 264.85 10000.0 265.4 30000.0 266.975 10000.0 267.45384615385 40000.0 269.1756097561 390000.0 271.0303030303 90000.0 273.07333333333 70000.0 275.18571428571 80000.0 277.11111111111 160000.0 279.42 30000.0 281.34285714286 30000.0 282.95813953488 60000.0 283.39428571429 70000.0 285.198 230000.0 287.2 230000.0 288.15 20000.0 289.17 70000.0 291.15 120000.0 293.1125 360000.0 295.03181818182 120000.0 295.36875 80000.0 296.05 10000.0 297.26666666667 30000.0 299.18663697105 360000.0 300.3 20000.0 301.20735068913 490000.0 302.91904761905 70000.0 303.31538461539 50000.0 309.01333333333 100000.0 309.38148148148 100000.0 311.178998779 1090000.0 312.3 30000.0 313.11711229947 1420000.0 315.15 20000.0 317.18053097345 240000.0 319.08867924528 90000.0 324.95 20000.0 327.13516949153 420000.0 329.19894813203 10990000.0 331.04 20000.0 345.12469135803 180000.0 347.17606527652 3840000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K1 PEPMASS=347.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-25 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5beta-Dihydrocorticosterone (LMST02030280) [M-H]+ PI=Shazia Khan DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 INCHI=InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1 INCHIAUX=CTTOFMJLOGMZRN-BBWLNIHDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K1 SCANS=1902 57.106153846153 30000.0 58.085245901639 40000.0 58.966336633663 66000.0 60.859999999996 4000.0 62.1 2000.0 69.002222222222 30000.0 71.312048192771 36000.0 71.95 2000.0 72.96833171678 1136000.0 74.990000000001 8000.0 76.9 2000.0 80.25 4000.0 80.949999999994 2000.0 83.134782608696 28000.0 83.887499999999 6000.0 84.2 2000.0 85.225490196078 190000.0 87.009405940594 50000.0 88.958536585366 24000.0 92.950000000009 2000.0 93.350000000006 2000.0 95.056756756755 8000.0 97.174444444444 18000.0 98.016666666668 8000.0 99.038372093023 32000.0 101.14268867924 66000.0 103.14 12000.0 105.3 4000.0 107.225 6000.0 109.00909090909 8000.0 110.15714285714 6000.0 110.84210526316 10000.0 111.224 14000.0 113.0375 24000.0 114.98928571429 20000.0 115.84 4000.0 116.9 6000.0 117.3 10000.0 118.96666666667 4000.0 119.31818181818 6000.0 121.05833333333 8000.0 123.08986953185 610000.0 125.31538461538 14000.0 127.13043478261 14000.0 129.00714285714 18000.0 130.35 2000.0 130.99411764706 10000.0 131.33636363636 14000.0 133.4 2000.0 135.23243243243 10000.0 135.85 2000.0 136.24999999999 2000.0 137.12631578947 34000.0 139.08636363636 22000.0 141.4 2000.0 143.09444444445 16000.0 145.10612244898 20000.0 147.0375 4000.0 148.96 6000.0 149.46666666667 8000.0 150.9 4000.0 153.02444444444 16000.0 155.19379562044 140000.0 157.07662337662 16000.0 159.11692307692 24000.0 162.98333333333 4000.0 165.11333333333 4000.0 166.82500000001 4000.0 167.3 4000.0 169.11666666667 10000.0 171.24153846154 26000.0 172.26 4000.0 173.1276119403 32000.0 174.2 4000.0 178.9125 10000.0 179.45 2000.0 181.35 4000.0 183.0 4000.0 183.29 8000.0 184.90625 16000.0 185.3 2000.0 187.03518518518 12000.0 189.09999999998 4000.0 191.13060825893 570000.0 193.275 4000.0 193.8 6000.0 197.13000000001 4000.0 199.17777777778 12000.0 200.06 4000.0 201.32 6000.0 203.14 4000.0 205.19533333333 72000.0 209.00625 6000.0 210.93684210526 10000.0 213.18064516129 32000.0 215.15 4000.0 217.02121212121 12000.0 217.6 4000.0 218.95 2000.0 227.2296728972 96000.0 229.07857142857 8000.0 231.32666666667 8000.0 231.97142857143 4000.0 233.21333333333 6000.0 239.0652173913 8000.0 239.4 6000.0 241.29375 194000.0 243.21231182796 1532000.0 245.15 18000.0 250.74 4000.0 253.05714285714 8000.0 255.10666666667 20000.0 255.54285714286 12000.0 257.19574468085 30000.0 259.21651785714 46000.0 261.27907444668 122000.0 264.825 6000.0 265.35714285714 10000.0 267.15238095238 6000.0 269.15143487859 112000.0 271.18 44000.0 273.23846153846 12000.0 275.33529411765 4000.0 277.19428571429 74000.0 281.27142857143 6000.0 283.125 16000.0 284.17142857143 4000.0 285.25537190083 50000.0 287.35753424658 38000.0 289.32307692308 8000.0 291.35196078431 30000.0 293.25894160584 114000.0 295.13620689655 46000.0 296.94 6000.0 297.38571428571 14000.0 299.09938650307 64000.0 301.38519553073 90000.0 303.26304347826 18000.0 309.15744680851 22000.0 311.22075320513 426000.0 313.29835897436 236000.0 314.4 4000.0 315.18407079646 18000.0 317.18969072165 32000.0 319.22950819672 36000.0 327.21574344023 94000.0 329.2701295618 5278000.0 330.54999999999 2000.0 331.19999999996 4000.0 333.02857142857 4000.0 345.22906976744 30000.0 347.26815789474 3622000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K2 PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=5alpha-Tetrahydrocorticosterone (LMST02030142) [M-H]+ PI=Shazia Khan DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 INCHI=InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=RHQQHZQUAMFINJ-NZTKVECHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K2 SCANS=1903 55.008888888889 18000.0 56.983712121212 142000.0 57.960921248143 194000.0 59.0352 84000.0 60.75 4000.0 61.993333333334 8000.0 68.946323529412 72000.0 70.97223198594 92000.0 72.992601099171 1648000.0 76.836363636366 8000.0 77.246153846154 14000.0 79.012500000001 6000.0 79.339999999999 4000.0 79.838461538463 6000.0 80.913698630137 22000.0 83.027192982456 38000.0 83.925136612022 42000.0 85.025462381038 830000.0 86.967300380228 42000.0 88.88076923077 14000.0 91.174999999999 6000.0 93.15 10000.0 94.883333333333 18000.0 96.783275261324 72000.0 97.273913043478 50000.0 97.89362745098 52000.0 99.084126984127 52000.0 100.99142300195 84000.0 102.8 2000.0 104.96756756757 10000.0 106.78888888889 10000.0 107.31 8000.0 107.85000000001 2000.0 109.02233009709 34000.0 109.8 2000.0 110.9 32000.0 112.99615384615 48000.0 115.3 4000.0 116.875 2000.0 117.23333333333 8000.0 118.76666666667 18000.0 119.14444444444 26000.0 120.91162790698 26000.0 122.84666666667 34000.0 123.36176470588 30000.0 125.1149870801 58000.0 127.19824561404 14000.0 128.76666666667 8000.0 129.1875 10000.0 131.32 4000.0 133.01818181818 8000.0 134.125 6000.0 134.9875 16000.0 135.34285714286 8000.0 137.08081761006 160000.0 138.15454545455 6000.0 138.98457711443 44000.0 141.11052631579 10000.0 142.91363636364 20000.0 145.25 4000.0 147.175 6000.0 149.16086956522 8000.0 151.10833333333 16000.0 153.16533333333 18000.0 155.12539942647 434000.0 157.13456790123 24000.0 158.935 6000.0 159.33333333333 4000.0 160.15 2000.0 161.2 4000.0 163.18095238095 14000.0 165.09411764706 10000.0 166.97142857143 4000.0 168.74444444444 4000.0 169.15625 4000.0 170.91111111111 24000.0 172.18823529412 6000.0 172.7 4000.0 173.25 6000.0 173.80000000002 4000.0 175.14836601307 26000.0 176.1125 10000.0 177.10888888889 14000.0 179.12727272727 4000.0 180.88571428572 10000.0 181.30606060606 10000.0 183.05 2000.0 185.10465116279 20000.0 187.26060606061 16000.0 189.19583333333 22000.0 190.26923076923 10000.0 191.12077922078 54000.0 193.10052921253 1276000.0 194.4 6000.0 195.075 10000.0 197.06111111111 12000.0 199.25925925926 8000.0 201.0 8000.0 201.57142857143 4000.0 203.08333333333 4000.0 205.1375 8000.0 207.21153846154 16000.0 209.19137931035 16000.0 211.28 6000.0 213.15 8000.0 215.01538461538 6000.0 217.07083333333 6000.0 218.0 2000.0 218.92631578947 24000.0 219.304 24000.0 220.9 10000.0 223.37857142857 20000.0 225.18846153846 26000.0 227.2313304721 90000.0 229.14473684211 36000.0 231.11206896552 28000.0 233.13235294117 8000.0 235.074 16000.0 237.14565217391 10000.0 239.04230769231 28000.0 241.10625 34000.0 243.15634920635 332000.0 244.245 12000.0 245.14701805287 1016000.0 247.2644 38000.0 249.15797101449 28000.0 251.12 8000.0 253.4 4000.0 255.28156108597 180000.0 257.18476658477 64000.0 259.17063492063 62000.0 261.15275423729 136000.0 263.16747685185 276000.0 265.01111111111 12000.0 267.11095890411 34000.0 269.16455696203 22000.0 271.06721311475 18000.0 273.18894472362 76000.0 275.15705521472 94000.0 277.19285714286 30000.0 279.14584199584 158000.0 281.09 12000.0 281.43333333333 4000.0 283.19254385965 44000.0 285.33703703704 34000.0 287.12183195592 260000.0 289.18024691358 72000.0 290.15 6000.0 291.12380952381 58000.0 293.10963855422 40000.0 295.22321678322 112000.0 297.1406504065 192000.0 299.15953307393 76000.0 300.04999999999 2000.0 301.17651663405 392000.0 303.22952439778 222000.0 304.91428571429 18000.0 305.38857142857 12000.0 309.04838709678 14000.0 311.25770171149 148000.0 313.1894454862 526000.0 315.15541136141 702000.0 316.14 4000.0 317.21167883212 24000.0 319.20045714286 136000.0 321.25449101796 46000.0 324.95 2000.0 326.98666666667 18000.0 327.37777777778 18000.0 329.17309734513 456000.0 331.18250849461 1972000.0 333.34999999999 2000.0 333.8 6000.0 334.0 2000.0 335.05555555556 6000.0 347.17974137931 56000.0 349.21448710814 1330000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K3 PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetrahydrocorticosterone (LMST02030100) [M-H]+ PI=Shazia Khan DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 INCHI=InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1 INCHIAUX=RHQQHZQUAMFINJ-DTDWNVJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K3 SCANS=1904 101.06363636364 400000.0 108.82857142857 40000.0 109.23333333333 20000.0 112.9 20000.0 118.88636363636 40000.0 123.1 10000.0 125.15434782609 90000.0 126.85 10000.0 129.24 20000.0 132.95 10000.0 134.92 20000.0 137.13656716418 170000.0 137.875 30000.0 138.35 10000.0 139.12352941176 50000.0 153.07272727273 40000.0 155.06986754967 430000.0 157.078125 40000.0 164.44 20000.0 164.95 10000.0 169.16 20000.0 170.97142857143 30000.0 171.36 20000.0 175.0 70000.0 181.2 10000.0 185.23333333333 20000.0 189.05 30000.0 190.84 20000.0 191.4 10000.0 193.11785300255 3190000.0 194.75 10000.0 197.1 10000.0 201.15 10000.0 204.825 30000.0 205.3 40000.0 207.33333333333 10000.0 211.1 40000.0 213.33333333333 20000.0 215.12857142857 20000.0 217.14 20000.0 219.3 70000.0 222.98571428571 30000.0 225.23888888889 110000.0 227.22592592593 120000.0 229.20086206897 180000.0 231.23333333333 30000.0 233.05454545455 20000.0 237.0 10000.0 237.325 20000.0 239.02105263158 30000.0 239.42307692308 40000.0 241.14761904762 210000.0 243.16540362438 1010000.0 244.34285714286 40000.0 245.17989810097 1750000.0 247.21176470588 50000.0 249.10714285714 70000.0 251.42857142857 20000.0 255.22569444444 180000.0 257.16274509804 100000.0 259.06870748299 110000.0 261.28958333333 70000.0 263.06666666667 50000.0 264.66666666667 20000.0 265.275 20000.0 267.09682539683 70000.0 269.15 50000.0 271.0 90000.0 273.2234375 80000.0 275.28235294118 80000.0 276.72 30000.0 277.325 20000.0 279.1648 180000.0 281.43333333333 20000.0 283.12456140351 90000.0 285.2262295082 110000.0 287.11230769231 250000.0 289.23661971831 190000.0 290.12857142857 20000.0 291.16315789474 70000.0 293.20714285714 60000.0 295.1945945946 210000.0 297.13545454545 310000.0 299.24756097561 100000.0 301.23076923077 430000.0 303.18754863813 210000.0 305.08125 50000.0 305.5 10000.0 309.05 40000.0 311.19150943396 120000.0 313.14129554656 410000.0 315.19670050761 720000.0 317.32222222222 20000.0 319.11111111111 40000.0 321.30869565217 50000.0 327.27142857143 20000.0 329.1995 400000.0 331.20316344464 2410000.0 347.18333333333 120000.0 349.21921052632 1510000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K4 PEPMASS=349.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-35 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=3beta-Allotetrahydrocorticosterone (LMST02030341) [M-H]+ PI=Shazia Khan DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 INCHI=InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=RHQQHZQUAMFINJ-GKWSUJDHSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K4 SCANS=1905 101.04538310413 430000.0 108.71538461538 60000.0 109.13333333333 80000.0 112.95 30000.0 117.0 10000.0 118.78571428571 30000.0 119.31904761905 50000.0 120.60833333333 20000.0 121.175 20000.0 121.9 10000.0 122.77142857143 20000.0 123.39285714286 80000.0 125.10056338028 250000.0 127.35 10000.0 135.15 50000.0 137.13809523809 300000.0 138.92857142857 20000.0 152.936 60000.0 155.04709576138 950000.0 157.33 50000.0 163.16 20000.0 165.1 10000.0 170.78 30000.0 175.17425742574 170000.0 188.95 20000.0 189.37142857143 20000.0 191.17142857143 20000.0 193.11810327093 3300000.0 195.08 30000.0 196.9 20000.0 199.02857142857 20000.0 200.95 20000.0 203.18181818182 40000.0 207.08461538462 40000.0 207.45 10000.0 211.11333333333 20000.0 219.24 20000.0 221.1 40000.0 222.85 10000.0 223.3 10000.0 225.23 80000.0 227.00888888889 90000.0 227.37777777778 100000.0 229.16768558952 180000.0 231.05 10000.0 232.98666666667 30000.0 237.15 10000.0 239.17142857143 20000.0 240.91449275362 110000.0 241.35473684211 190000.0 243.1016 610000.0 245.17096053611 1140000.0 247.36341463415 50000.0 249.12857142857 30000.0 251.25 10000.0 253.1 50000.0 255.04857142857 120000.0 255.44375 80000.0 256.98461538461 70000.0 257.43333333333 60000.0 259.27222222222 70000.0 261.21428571429 30000.0 261.86 20000.0 263.21363636364 40000.0 265.08571428572 40000.0 266.98666666667 70000.0 267.47692307692 80000.0 269.19444444444 50000.0 271.16587301587 130000.0 273.22222222222 190000.0 274.95698924731 110000.0 275.46444444444 130000.0 277.4 30000.0 279.15277777778 40000.0 281.09333333333 60000.0 283.24055944056 150000.0 284.89230769231 90000.0 285.33333333333 50000.0 287.0724137931 80000.0 289.12932330827 350000.0 291.25 120000.0 293.11355932203 120000.0 293.44230769231 60000.0 295.17611940299 150000.0 297.18525073746 490000.0 299.14736842105 240000.0 301.20512 1560000.0 303.22808022923 250000.0 304.97647058824 50000.0 305.37142857143 30000.0 311.19135802469 160000.0 313.15736677116 310000.0 315.0375 90000.0 317.052 80000.0 317.425 10000.0 319.18917337235 920000.0 321.13636363636 40000.0 321.525 30000.0 329.19174917492 460000.0 331.20276836158 2340000.0 344.9 10000.0 347.14015037594 570000.0 349.21566754725 6410000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K5 PEPMASS=347.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=-30 SOURCE_INSTRUMENT=ESI-QQQ FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=Tetrahydro-11-dehydrocorticosterone (LMST02030288) [M-H]+ PI=Shazia Khan DATACOLLECTOR=LIPID MAPS SMILES=C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC(=O)[C@@H]12 INCHI=InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,19-,20+,21+/m1/s1 INCHIAUX=XWYBFXIUISNTQG-RHBMFIQRSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K5 SCANS=1906 100.9 10000.0 105.09285714286 50000.0 105.77142857143 20000.0 106.89090909091 140000.0 109.01392405063 240000.0 111.07027027027 110000.0 112.93609022556 120000.0 117.0 20000.0 117.6 20000.0 118.992 100000.0 119.85833333333 80000.0 121.0797979798 450000.0 122.12 30000.0 123.06222222222 80000.0 125.03571428571 40000.0 126.9 10000.0 130.95 10000.0 132.01666666667 30000.0 133.15263157895 30000.0 135.05320512821 680000.0 136.16666666667 20000.0 137.07050691244 170000.0 139.09556360344 1530000.0 142.0 10000.0 142.9 10000.0 144.81111111111 50000.0 145.2 10000.0 146.125 50000.0 147.03529411765 50000.0 147.38181818182 30000.0 148.80952380952 50000.0 149.3 10000.0 150.12777777778 50000.0 150.92142857143 70000.0 151.21818181818 70000.0 153.12913669065 490000.0 155.10434782609 50000.0 156.92857142857 20000.0 159.0 10000.0 159.74 20000.0 160.12 20000.0 161.23414634146 90000.0 162.77058823529 80000.0 163.25714285714 50000.0 164.26 30000.0 165.09047619048 60000.0 167.12926829268 50000.0 168.99285714286 30000.0 170.96666666667 50000.0 172.625 30000.0 174.87647058824 50000.0 176.86153846154 50000.0 177.4 50000.0 178.2375 40000.0 179.04538461538 190000.0 180.675 10000.0 181.0875 40000.0 181.57142857143 20000.0 183.25 10000.0 185.35 20000.0 187.21176470588 40000.0 189.15582524272 160000.0 191.1746835443 190000.0 193.09156626506 1510000.0 195.27142857143 20000.0 197.4 20000.0 199.29047619048 50000.0 201.10588235294 40000.0 203.016 30000.0 205.09545454545 30000.0 207.11021276596 750000.0 209.09181818182 130000.0 211.04 20000.0 214.97209302326 110000.0 215.34444444445 50000.0 217.13461538461 90000.0 219.15 160000.0 221.36666666667 20000.0 225.02608695652 30000.0 227.16470588235 120000.0 229.1 70000.0 229.9 10000.0 230.38333333333 30000.0 230.96666666667 90000.0 231.43 60000.0 233.24065934066 170000.0 237.22142857143 170000.0 239.18 40000.0 241.01904761905 70000.0 241.44 50000.0 243.13313253012 270000.0 244.14666666667 50000.0 245.17593360996 330000.0 246.35 40000.0 247.22126348228 1600000.0 248.3 10000.0 248.99 40000.0 249.3375 30000.0 251.3 10000.0 253.41052631579 20000.0 255.25428571429 180000.0 257.03448275862 90000.0 258.08 60000.0 258.34666666667 40000.0 259.1005899705 680000.0 261.18878640777 2990000.0 263.05833333333 40000.0 265.15454545454 50000.0 267.17333333333 70000.0 268.25 10000.0 269.06533333333 100000.0 271.19456617003 800000.0 273.15706666667 700000.0 275.21081081081 100000.0 277.10638297872 210000.0 281.24571428571 40000.0 283.18033175355 570000.0 285.17909967846 410000.0 286.35 10000.0 287.18791666667 780000.0 288.28333333333 30000.0 289.18900592495 2150000.0 291.1864978903 900000.0 293.088125 200000.0 294.915625 150000.0 295.32 100000.0 296.17142857143 40000.0 297.26 40000.0 299.19125987913 1490000.0 300.21176470588 20000.0 301.20131004367 1310000.0 303.10963855422 150000.0 305.02 60000.0 305.43333333333 20000.0 309.1962962963 70000.0 311.16410076977 1970000.0 313.178125 60000.0 314.24 100000.0 315.31052631579 60000.0 317.15501222494 580000.0 319.18115890508 1940000.0 327.19133333333 300000.0 329.1748829458 16810000.0 330.93529411765 60000.0 331.28333333333 40000.0 331.94 20000.0 345.06744186047 60000.0 347.24463229079 9680000.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K6 PEPMASS=391.3841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=25-hydroxy-cholesterol(d6) (LMST01010146) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C(O)(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3,3D3 INCHIAUX=INBGSXNNRGWLJU-KHKDDIDZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K6 SCANS=1907 52.76486588 1531.5347900391 60.08864594 2202.6672363281 64.54827118 1755.2287597656 66.5388031 1524.3198242188 67.68795776 1642.5167236328 74.10440826 1512.7203369141 81.06990814 2091.0935058594 82.51696777 1773.8804931641 95.08543396 4160.2861328125 107.0854187 2445.5329589844 109.1009979 5323.7602539063 113.3505173 1585.3491210938 115.1389923 1888.8626708984 116.884407 1492.8654785156 117.1544189 2791.0275878906 117.5218201 1490.1784667969 121.1008987 1750.3375244141 122.7869263 1553.1768798828 123.1166458 1720.5701904297 129.1543732 1967.4168701172 131.0856171 2514.5166015625 133.1010284 11183.793945312 135.1168518 4913.8647460938 139.493866 1407.1407470703 144.4035797 1731.30859375 145.1011353 3856.4663085938 147.1169281 5993.8325195313 149.1324921 6717.7265625 151.111618 10259.969726562 159.116806 10071.75390625 161.1326294 8952.7578125 163.1116943 3264.07421875 169.1859283 1696.4197998047 173.1325378 2935.6740722656 173.4606171 1482.322265625 175.1482697 4689.2817382813 176.1534424 1477.2789306641 177.1272125 2890.1137695313 187.1482086 6872.8076171875 189.1640778 2340.4248046875 198.7225494 1605.0089111328 199.147934 2183.8015136719 201.1631927 2163.8876953125 203.1796112 2820.7141113281 205.1590576 3356.5417480469 209.2166443 1662.4996337891 211.2328949 2742.1696777344 213.1637268 6979.5815429688 215.1795502 7084.4091796875 225.2482605 2277.7673339844 227.1789856 2689.8684082031 229.1954651 2941.1848144531 237.247879 1508.0294189453 239.2644043 7678.5610351563 241.1951752 6450.0776367188 253.2795105 2153.4296875 255.2108612 7975.220703125 257.2262878 2869.9567871094 259.2055664 2110.1076660156 265.2792053 2118.5822753906 273.2212219 3068.4340820313 285.257782 1899.0328369141 289.442627 1968.0753173828 291.294281 2864.4604492188 311.2730713 6081.3432617188 331.325592 2146.3310546875 331.8581848 1735.3172607422 373.3736267 157105.21875 391.3841858 236850.640625 400.3054504 1720.1872558594 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K7 PEPMASS=391.3841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=25-hydroxy-cholesterol(d6) (LMST01010146) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C(O)(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3,3D3 INCHIAUX=INBGSXNNRGWLJU-KHKDDIDZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K7 SCANS=1908 50.66491699 1601.2888183594 51.33277893 1398.4506835938 63.10755539 2036.7247314453 63.47385788 1516.5894775391 67.05418396 3088.6782226563 69.79625702 1429.3380126953 74.10432434 4283.2094726563 75.10739136 2378.0048828125 77.1233139 2242.5629882813 78.41947174 1584.1014404297 81.06982422 8343.0556640625 83.08553314 3678.1550292969 91.1388092 2148.0913085938 93.06991577 3095.0705566406 95.08555603 6783.2055664063 98.10412598 2854.7565917969 100.1198044 2083.3391113281 105.070015 3046.7751464844 106.4827728 1571.2822265625 107.0855331 6549.4536132813 109.1011047 7058.9111328125 117.1544952 2050.8452148438 119.0857697 2879.2082519531 119.6316986 1432.3070068359 121.1010971 5630.2612304688 123.1168137 2937.7946777344 129.302002 1660.5667724609 131.0853882 3700.0075683594 133.1013184 15156.44140625 135.1168213 7799.0693359375 142.6412048 1551.8361816406 145.1013031 6575.4521484375 147.116806 11574.4375 149.0234222 2023.0633544922 149.1325836 9319.298828125 151.1118774 6478.2963867188 151.1488342 1772.5142822266 157.1016083 2394.8120117188 159.1168976 19602.197265625 161.1325989 15372.864257812 163.1114349 3681.2690429688 163.1482544 5296.4731445313 171.1167603 1916.2974853516 173.1325378 6278.8212890625 175.148407 6668.6943359375 177.1277008 2499.0073242188 185.1329041 3693.265625 185.2169495 1984.2293701172 187.1482391 8777.9140625 189.1636505 4229.4155273438 191.1421051 1884.3603515625 197.2169495 2143.6555175781 199.1483002 4108.4409179688 201.1638489 4802.2358398438 203.1799622 2977.4733886719 205.1590424 1836.7115478516 209.2167664 2499.4196777344 211.2323914 4128.2231445313 213.1638336 8638.85546875 215.1797943 7410.615234375 225.247818 2492.0319824219 227.1792908 4509.259765625 229.1950226 2001.2465820313 231.1750641 3004.0280761719 237.2484436 2022.9895019531 239.2641754 7903.765625 241.1953278 8779.4169921875 251.2636566 2020.82421875 253.2797699 2038.0927734375 255.2112122 10142.403320312 259.2064209 2934.6140136719 265.2799377 3333.4299316406 273.2216492 4419.287109375 279.2958984 1808.796875 283.2416077 2084.1870117188 285.2575073 2588.123046875 291.2946472 2294.6154785156 305.3106689 1449.3598632813 311.2740479 5153.0551757813 331.327179 3339.2172851563 359.8332825 1682.619140625 373.3736877 94173.4765625 391.3842468 57373.58984375 397.3561401 1759.8159179688 414.0319824 1639.8114013672 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K8 PEPMASS=391.3841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=25-hydroxy-cholesterol(d6) (LMST01010146) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C(O)(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3,3D3 INCHIAUX=INBGSXNNRGWLJU-KHKDDIDZSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K8 SCANS=1909 50.94064999 158.1535644531 51.40725857 144.1660919189 51.9382751 139.0872802734 53.29465298 142.6563720703 53.53834622 147.9603271484 53.82823148 143.0314025879 54.1609269 113.572479248 55.05428189 575.1927490234 57.06696523 128.4437561035 57.06989829 1451.1622314453 57.16304449 159.400177002 57.52082868 129.6234130859 59.04923223 158.0200500488 59.59507783 127.3355331421 60.08873781 893.1571655273 60.96648584 168.9614562988 61.23667849 126.4248504639 61.54885015 126.9622192383 62.08825474 116.8114242554 62.42815335 134.3118286133 63.00725198 120.5140609741 63.10757351 1308.7329101563 63.15852038 144.4240875244 63.20384338 126.4216766357 65.58878064 123.2266921997 67.05429233 2162.5793457031 67.38649078 127.1377868652 68.55685607 118.6032791138 68.60044703 114.6107254028 69.06989877 1000.7850952148 70.53329304 136.2953338623 71.08548153 279.223236084 71.61453896 124.6492614746 71.92962938 151.0698699951 71.93872989 131.7535400391 72.08887607 570.5169677734 72.15253818 124.6589050293 72.99393215 109.1353225708 73.09498508 129.7156524658 74.104478 1292.8151855469 75.10763464 1485.8455810547 75.36881633 119.4320068359 76.80973989 121.0957946777 77.12320448 782.7520141602 77.26768448 122.6783828735 77.39694127 123.6925430298 79.05421844 242.6775512695 79.85908572 140.1812438965 80.50454978 128.5045013428 80.94794759 1727.2282714844 81.06993464 8288.4755859375 81.80476724 154.8995513916 82.20813632 131.966583252 82.94493076 134.5312194824 83.08560667 2241.7045898438 83.29847683 117.6096191406 84.08879523 281.8699035645 84.17247218 142.2835083008 85.06957223 132.9208831787 85.73983582 132.1387634277 85.88652833 120.5047683716 86.10448954 428.6152648926 87.04044111 119.1510772705 88.40661605 133.8233947754 89.05973894 1380.3680419922 89.49773836 139.8202362061 89.56086249 117.5418243408 90.09594903 124.5389404297 91.05436629 675.2616577148 91.08763884 133.7406921387 91.13889523 445.1275634766 91.31042067 126.0838546753 92.17655591 144.0335540771 93.06989294 2991.5690917969 93.55260859 125.5735549927 93.59487512 138.1290435791 94.45220967 139.8548431396 94.58284988 117.5026245117 95.08555953 7706.9760742188 95.81847084 118.6560516357 97.06483579 144.9563293457 97.1012071 423.4703979492 97.82567302 120.661315918 98.1044351 601.0899658203 98.18543039 154.6118927002 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412.1560768 142.5051879883 415.3020259 169.9384002686 END IONS BEGIN IONS TITLE=GNPS2LIB000000001K9 PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24(R/S)-hydroxycholesterol(d7) (LMST01010628) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=IOWMKBFJCNLRTC-AJTYHXJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001K9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001K9 SCANS=1910 55.57006836 1524.8752441406 57.70373154 1527.2878417969 63.82364655 1468.3349609375 66.88511658 1690.6656494141 75.10735321 1698.0881347656 80.49164581 1604.3118896484 81.06984711 5778.619140625 83.76760864 1833.6645507813 95.08564758 5449.5068359375 106.1246109 2395.123046875 107.0855255 2522.5639648438 108.5025024 1670.3785400391 109.101265 3086.5998535156 115.1386032 3507.4558105469 116.1447449 1958.8208007813 121.1011505 2365.8410644531 123.1169739 3034.0166015625 126.3675537 1663.9942626953 133.1012115 4546.3364257813 134.1557312 13325.514648438 135.1169891 10024.701171875 136.1712036 1778.3208007813 140.3610992 1492.4351806641 144.8410034 1694.6160888672 147.1169891 4020.7116699219 149.1325531 10889.758789062 159.1167908 4140.7661132813 161.1324158 7593.1958007813 163.1480865 4150.564453125 173.1326294 2898.6801757813 175.148056 4960.3833007813 177.1642151 4492.1796875 183.4200897 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FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24(R/S)-hydroxycholesterol(d7) (LMST01010628) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=IOWMKBFJCNLRTC-AJTYHXJFSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KA SCANS=1911 52.22332382 1502.9644775391 62.00465393 1497.9279785156 62.41260147 1461.5113525391 65.48291779 1356.5936279297 67.05425262 2095.3908691406 72.08857727 1754.8090820313 72.24827576 1737.1220703125 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IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M+NH3+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KC SCANS=1913 50.38239334 166.67578125 50.43316587 124.8811264038 50.62941177 126.7911834717 52.58932929 151.0165252686 52.78324339 136.3964385986 52.96116618 132.8242492676 52.97504798 114.0219650269 53.22942481 133.381439209 53.47918819 121.0403442383 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132.5560150146 420.5236575 154.5374298096 433.3248709 119.9283676147 436.8165264 154.320022583 441.0899795 125.677482605 444.0637784 122.3294448853 447.1505641 132.0468292236 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KD PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KD SCANS=1914 50.57506561 2662.5366210938 53.91932678 2516.2233886719 57.91402054 2550.0590820313 58.82899094 2676.4682617188 60.08860016 10555.8203125 61.09492874 5538.8203125 62.6725769 2460.4975585938 63.10752487 12640.251953125 65.29373932 2223.8979492188 66.5802536 2192.9064941406 67.05412292 5771.9091796875 69.06980896 3978.2639160156 70.07601929 4032.2326660156 74.10430145 13940.264648438 75.10771179 2287.619140625 75.11051941 10320.096679688 75.11318207 2097.7358398438 77.08706665 2845.6049804688 77.12310028 12440.825195312 78.12940216 4721.2192382813 78.48331451 2256.6213378906 81.06681061 2608.2934570313 81.06983948 49398.66015625 81.39025879 2614.4467773438 83.04906464 9354.140625 83.08535004 5000.1479492188 86.10414124 6498.9052734375 87.11053467 5552.3427734375 88.11995697 3821.73046875 89.12303162 3027.7133789063 89.12619781 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218.6262175 170.948348999 244.4753636 212.5117950439 246.4185278 177.717956543 248.918981 177.9817047119 251.4343254 184.3605651855 254.5885216 204.1257629395 255.1926482 175.2679595947 275.4322797 194.1635894775 279.5018304 187.1305236816 290.0168419 175.8716125488 291.1650902 173.1201324463 302.6534175 199.6868133545 323.8239869 182.4024658203 332.4143709 179.3498687744 332.7753129 172.1597900391 338.9629685 206.6678009033 339.1049374 201.0415649414 340.6661923 184.5364227295 348.17133 175.253326416 374.1711573 191.4665222168 374.3800611 9788.40234375 392.3905205 10902.854492188 395.5707532 176.0545501709 397.1867363 202.5872039795 400.586436 183.6461791992 401.3855229 193.4270019531 414.4602092 173.6948242188 437.337608 162.7697143555 437.7621272 191.7895355225 442.0746836 185.0223846436 443.1473156 191.0084381104 449.0985093 174.7776184082 452.4992626 210.0673675537 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KF PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KF SCANS=1916 52.15389252 2834.1279296875 54.11834335 2563.0031738281 54.76134872 2257.6374511719 55.98636246 2206.3913574219 56.06039047 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5456.0659179688 273.2217102 4099.3056640625 278.2854919 9501.1337890625 280.3014221 8518.921875 282.3172607 4831.2758789063 283.2408142 3628.3422851563 292.3018799 5935.609375 294.3179626 8670.728515625 304.302124 3948.4506835938 306.3171082 5377.8266601563 308.3319702 2838.6630859375 318.3171997 7035.80859375 322.3496704 4243.55078125 332.3343506 2656.2084960938 334.348053 4512.8828125 346.3477173 3616.1303710938 348.3642883 4068.6977539063 364.395874 5269.3920898438 374.3799133 601798.4375 375.3846436 2515.3671875 392.3904724 605428.875 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KG PEPMASS=427.4275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M+NH3+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KG SCANS=1917 51.37008956 206.2884368896 51.53204248 198.1808013916 54.72200232 199.7748260498 54.89298678 193.4853363037 55.62951808 216.4667663574 56.01006464 190.3156280518 56.66610691 227.1350402832 57.61143893 202.2801818848 58.96385742 193.1607818604 59.36596753 196.2118377686 61.12770635 223.2356872559 61.58238129 191.114730835 64.24033305 175.5914611816 64.32908329 212.9495544434 64.47399485 180.9033050537 64.66999358 181.1345214844 64.74713882 181.9724578857 65.14200809 189.0339355469 68.11102402 211.8426513672 68.6434121 172.6551208496 69.0763111 211.0571136475 70.42072787 201.3926696777 74.13994776 208.0520935059 77.73077717 211.4375762939 80.40524702 238.0483703613 80.94786212 1574.8912353516 81.06995471 876.5474243164 81.26371674 214.6166534424 81.96081504 210.7270965576 82.95907927 230.2268371582 83.60614868 203.1505737305 84.96335571 225.2449188232 87.18093712 189.5759277344 88.27293343 203.8651428223 89.54627084 262.2418518066 89.6846091 219.2579803467 89.70705978 180.5675354004 90.59644247 179.2214508057 90.90634804 211.5824737549 90.97330909 234.8763122559 90.97674079 538.0113525391 91.10314535 196.0313110352 93.00418609 206.4682922363 93.07016377 210.4085998535 94.07572725 209.0955352783 94.07851726 229.96824646 94.66828701 192.8495788574 95.08554745 718.5463256836 96.9212593 221.676864624 97.06476028 549.6019287109 107.9665906 244.1795806885 109.0645426 215.2572784424 109.8741683 202.7792358398 113.3478082 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207.6786193848 341.393047 194.2987060547 349.6381869 199.1084899902 352.078455 202.1777801514 374.3804344 5055.0288085938 375.6552247 201.2386779785 376.0582616 194.9994659424 392.3904937 1559.5052490234 399.9281009 183.4770355225 419.4118206 205.1339416504 422.5283646 206.621673584 433.543937 238.2292633057 444.0525485 197.0046539307 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KH PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KH USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KH SCANS=1918 55.0541954 8396.2392578125 56.06045914 5010.8374023438 57.06674576 5499.1123046875 57.06985474 3742.3017578125 58.07303238 4315.9672851563 58.07612991 4282.7573242188 60.0886879 22710.20703125 61.09500504 8539.9248046875 61.46073914 1724.4270019531 61.88251114 1730.068359375 63.10751724 23031.447265625 64.11382294 3968.9191894531 67.05419159 27071.708984375 68.06046295 2932.0520019531 69.06983948 17291.228515625 70.07603455 8731.2421875 71.0824585 3150.427734375 72.08878326 12117.880859375 72.09096527 2205.5974121094 73.09494781 9619.3486328125 74.10157013 3348.1218261719 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259.2054749 2761.5485839844 259.9318848 1898.6500244141 264.2702637 5156.3315429688 266.2857056 9754.966796875 267.3695984 1761.0881347656 268.3019714 4280.0322265625 269.2255249 2575.2268066406 273.2214966 4396.3427734375 278.2862549 7140.1484375 280.3007507 4028.1511230469 292.3019104 5790.5981445313 294.3161926 5107.1044921875 304.3016968 2049.8010253906 306.3172302 2604.4663085938 318.3172607 5619.3881835938 322.3484192 2670.9709472656 332.3334045 2755.3146972656 334.3492737 2944.3666992188 346.3496094 3055.5786132813 348.3649292 2154.4047851563 359.357666 2001.1569824219 364.3946228 2835.1977539063 374.3796997 193897.296875 392.3902893 88798.203125 392.4236755 2417.0131835938 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KI PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40,50,60 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KI USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KI SCANS=1919 50.05765533 84.7331008911 50.66950607 82.3583068848 51.00308228 84.2135696411 51.31969452 82.3306045532 51.97197723 84.3023605347 52.18434906 89.5740814209 52.18732071 103.4313964844 53.39608765 96.8741073608 53.78544617 77.5289382935 54.24081802 80.9087600708 54.68552399 86.4100112915 54.83945084 88.1244125366 54.95299911 86.2769927979 54.96026993 86.4193267822 55.02842331 81.1511459351 55.05425172 1749.7763671875 55.95087433 83.0853347778 56.06053316 237.684967041 56.46435928 80.6976242065 56.70222855 90.5142059326 57.0667734 724.6647338867 57.06994354 311.883972168 58.0248642 86.5831832886 58.07299914 956.0900878906 58.07613373 102.817237854 58.6882782 77.5678634644 58.803936 79.776260376 59.0489502 112.4204025269 59.07938004 569.6201782227 59.47505951 85.9924316406 59.58000565 84.1787261963 59.66542435 76.1540527344 60.08873074 2071.04296875 60.37093735 97.4875335693 60.5488472 80.2960205078 61.09499663 1448.9766845703 61.17604446 88.1969909668 61.92222595 93.8340530396 62.20128632 81.2188949585 63.10755443 2529.0607910156 63.80351639 80.3380508423 64.02952576 90.2443313599 64.1138485 211.4434509277 64.48549652 98.7180175781 64.8139801 80.6104431152 64.8548584 93.120010376 65.23135376 93.4901046753 65.5009613 78.5971450806 65.78101349 86.4014129639 65.84408569 86.3735427856 65.94551086 97.1263961792 65.96801758 86.2181472778 66.06515503 97.2649154663 66.39044952 84.1780929565 66.55883789 87.2257537842 67.0098114 90.5132446289 67.05420776 3779.171875 67.15979767 79.0292739868 67.73332977 82.1549301147 68.06044006 106.7970733643 69.06988017 2098.2741699219 69.58612061 79.420211792 69.85184479 89.0272903442 70.07613478 1024.7630615234 70.60366821 77.4137954712 71.0823287 426.0485839844 71.08564758 115.7331085205 71.52927399 86.4045181274 71.55479431 85.6893005371 72.08869162 1455.2438964844 72.45110321 88.3866653442 73.05097198 82.7339782715 73.09498026 1349.0081787109 73.32501984 101.3297119141 74.10126495 93.1619033813 74.10428096 606.9079589844 74.44779205 80.6409225464 74.46775818 98.0790100098 75.10757571 1312.1889648438 75.1105798 595.1366577148 75.72125244 91.5699920654 76.03193665 90.5227508545 76.07324982 86.3393249512 76.11679077 85.5432052612 76.9390564 94.5851974487 77.02222443 96.4202880859 77.12320124 1179.1491699219 77.8537674 87.6170425415 77.94609833 82.4386520386 78.12945817 567.174987793 78.84116364 85.4816970825 78.94667816 80.4989471436 79.05419673 3407.7570800781 79.22101593 101.6518859863 80.28868103 76.9137649536 80.94255066 79.3714523315 80.94780496 278.0113525391 81.06980243 12671.295898438 81.71753693 83.0901489258 82.07613881 1175.0360107422 82.39611053 82.5377578735 82.61917877 104.0649261475 83.01852417 89.7094039917 83.04913563 1670.2803955078 83.08544063 1256.9697265625 83.63198853 91.9342193604 83.86478424 101.1833190918 84.08892512 203.405670166 84.09181235 658.7495727539 84.54091644 96.9542922974 85.09806824 88.2163696289 86.10434943 1457.6646728516 86.78097534 95.1712799072 87.11061316 1885.3344726563 88.11680603 121.794418335 88.12020874 107.4956512451 89.12321393 829.6862792969 89.21768188 80.5181808472 90.12948997 511.2077331543 90.40041351 99.9974517822 90.6282196 85.4670715332 91.05423115 2559.5612792969 91.07543182 77.0132675171 92.14506531 110.7061157227 92.43097687 92.0826568604 92.47058868 86.8417663574 92.75856781 90.0642929077 93.06980272 5834.6215820313 93.80399323 99.3849029541 95.08544654 12738.813476562 95.08905029 111.5402755737 95.2526474 84.0799942017 96.0918021 1557.4342041016 96.57711029 80.399848938 97.0647087 23780.267578125 97.10117824 742.5313720703 97.20044708 83.1108474731 97.9401474 105.1526870728 98.10401917 118.3769607544 98.10750301 259.0772094727 99.11060635 223.1143341064 99.13486481 97.2782287598 99.417099 99.080291748 100.1198986 240.6377563477 101.1263621 625.4584960938 101.2971878 80.798286438 101.3006363 103.168510437 101.4287186 93.6733627319 101.4428558 83.1594543457 101.5665436 95.0250854492 101.715683 85.6823501587 101.9978561 100.8435592651 102.0671844 85.2873306274 102.0707245 85.7785797119 102.6456223 88.9290161133 102.8697968 90.4340744019 103.13858 209.3756103516 103.2088318 83.0517959595 103.7957687 85.0405960083 104.1451797 102.0762863159 104.4304123 76.8715209961 104.6998444 95.0900497437 105.0698105 7330.0581054688 105.8180618 88.7164077759 106.788002 84.5233764648 107.0854267 6350.0244140625 109.0647078 28200.177734375 109.0693741 185.9899597168 109.1010885 5505.6303710938 109.1111221 91.7003173828 109.4989929 102.6190872192 109.5030289 101.2763595581 109.997612 110.6491622925 110.1076012 722.715637207 111.9039841 87.9574432373 112.7865982 74.5862350464 113.9216156 80.7999725342 115.7861633 97.0039672852 115.8276367 85.3885269165 116.1407242 96.3926544189 116.3813553 86.9183883667 117.0699519 1700.6706542969 118.300293 87.6778945923 119.0854472 4903.4448242188 119.0903931 117.1750946045 121.0644989 99.8584136963 121.1011399 5100.98046875 121.6757736 91.9534454346 122.7508545 90.6601257324 123.0804415 3349.6162109375 123.1168132 1229.1107177734 124.1231237 576.1990356445 126.784584 80.0565109253 128.2198792 95.9712753296 128.9259491 99.6097869873 129.0700836 99.373374939 131.0855646 3985.6520996094 132.1404877 80.7713470459 133.1011703 6769.578125 134.3050079 80.2090988159 134.7840729 107.0598831177 135.1168542 3367.8513183594 137.0960079 375.5659179688 137.3530884 75.82371521 137.5001526 94.868347168 139.6654663 89.9357681274 143.085534 1145.7204589844 144.0949554 86.7827606201 145.1011447 6114.8950195313 145.2070618 88.7245788574 146.1075627 368.438079834 146.7236176 92.7207183838 147.1168284 6685.2153320313 147.6483002 89.599067688 148.5223999 98.5087051392 149.0233212 2176.4018554688 149.095947 450.573425293 149.1325974 1619.0921630859 149.3908997 92.0539016724 150.0269271 552.9592895508 151.1123962 127.8779296875 151.7450256 91.7718048096 157.1014327 1986.8699951172 159.1167834 7871.6689453125 160.1234131 159.3197784424 160.6144714 87.6236953735 161.095108 99.4220657349 161.1324425 4979.193359375 163.1120093 1462.9761962891 163.1480175 639.420715332 163.7163086 91.7481460571 167.4948425 79.1904525757 171.1170793 1295.955078125 173.1325016 4078.8588867188 173.1410217 126.3089065552 175.1481745 1406.6379394531 177.1275501 463.3269348145 177.8297729 78.4167480469 178.6358948 85.8339004517 179.7957306 95.2921829224 180.541153 76.4594421387 183.8126373 92.2206878662 185.1323782 2206.244140625 186.1397705 118.9969940186 186.2228699 80.1966323853 187.1481388 1955.9104003906 187.2766266 108.2754440308 192.5448608 99.0370254517 194.5858612 92.889289856 197.878067 91.1653060913 198.2236786 132.7950286865 199.1482925 3392.9313964844 199.2811279 92.2139663696 201.1639865 716.5432128906 202.1095734 94.3087921143 202.6191559 80.4107971191 204.8663177 94.6209945679 205.2956543 91.4395523071 208.4718628 80.3019485474 209.5400238 106.3882369995 210.6028137 104.5123214722 212.2379913 120.5201034546 213.163747 4310.7666015625 215.1797061 1181.2131347656 227.1797926 1341.8936767578 231.0239716 90.4224319458 232.545105 91.9997711182 233.7303619 77.2464828491 237.1131439 78.7649154663 239.1607361 97.4553604126 241.195178 986.8040161133 243.7182007 78.0111618042 243.7409821 77.960647583 243.7545319 90.2027206421 245.5716858 84.4958267212 246.3478546 94.5293426514 248.8714294 92.6095199585 248.9418335 100.7801895142 253.9869385 79.231918335 254.286616 227.5557250977 255.2110214 667.8785400391 264.2691956 110.6015090942 266.8528442 79.6373748779 274.0362854 83.4632873535 276.4107971 109.0652008057 276.9771423 92.4955368042 278.2862854 101.3935470581 290.4539795 92.4663391113 292.5217285 88.2882766724 304.0788574 81.1671600342 305.0291443 87.9850387573 309.103241 89.4802093506 311.9577637 89.9238204956 316.0448303 102.3977432251 316.9985657 85.4495925903 321.7758179 103.2908401489 323.805481 109.5851135254 341.139801 86.4899139404 342.4565735 92.7641830444 347.4290771 84.8371582031 352.4795532 92.3432922363 356.4783936 88.7267227173 363.0808716 92.1692962646 365.6467285 92.1416702271 366.7883606 83.9724960327 373.6539001 82.2877349854 374.379974 3918.6420898438 378.8459778 83.4842834473 383.0046387 83.6490478516 391.3608704 91.8578262329 392.3909964 789.0222167969 397.6722412 83.0637893677 398.6347351 99.0004196167 402.8365479 100.7400970459 406.8433838 98.763420105 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KJ PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=50,60,70 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KJ USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KJ SCANS=1920 50.06389335 111.3979797363 50.07394675 122.7446975708 50.73697639 105.6806564331 50.8631868 112.6716384888 51.65314939 109.6961898804 52.77538939 115.2865905762 53.03878949 177.2109375 53.88406054 107.968460083 54.13278052 106.176322937 54.64751798 140.326385498 54.81691968 107.4138870239 55.05420169 2941.1350097656 55.28558369 101.4522781372 56.06052671 1173.1579589844 56.54675809 106.7865371704 56.73022626 114.0248184204 57.06677227 961.4619140625 57.06993838 668.3389282227 57.25893035 133.1432342529 57.40246287 123.6926803589 57.42103264 119.1127624512 58.07312809 1233.9937744141 58.07613304 111.8175735474 58.31810264 138.658706665 58.73222008 118.9905548096 58.80012387 113.1838760376 59.01406758 103.9640426636 59.03337242 116.4768371582 59.04746169 118.8456344604 59.07937738 1041.1070556641 60.08564615 177.1665802002 60.08871257 2174.7883300781 60.56578577 110.5578918457 60.64677218 106.4057846069 60.78253021 126.8569030762 61.07404951 114.0789108276 61.09500841 1400.7778320313 61.25718143 97.7148284912 62.10116336 167.0323181152 62.61951572 115.9073486328 63.10752278 2931.4013671875 63.99214743 100.4941253662 64.11397559 140.7732086182 64.67783524 133.392364502 65.03883656 119.2092590332 65.24041846 113.0333862305 66.19233744 100.9211883545 66.40603034 106.3693389893 67.05418887 7221.4853515625 67.05601981 162.5124053955 67.84628332 108.9357452393 68.06044119 235.7664489746 68.33717436 133.7500610352 68.6218102 100.6432418823 69.0698505 3610.0549316406 69.72450548 126.6067962646 69.99226251 109.3037414551 70.07330027 128.5782012939 70.07620139 1308.525390625 70.17419423 125.7282333374 70.46910691 106.3749237061 71.03802332 137.5994567871 71.08243191 262.1070251465 72.08874931 1965.56640625 73.09502874 1502.6853027344 74.10135221 278.8255310059 74.10441274 853.9420166016 75.10758126 1614.4404296875 75.11052305 543.4583129883 75.68398045 124.8371887207 76.11382588 128.7880096436 76.98564613 129.8976745605 77.12321867 935.6858520508 77.61587747 103.2910079956 77.97459306 114.7905960083 78.12947553 515.4286499023 79.05415047 6657.9262695313 79.80337809 99.6345672607 80.947696 134.258605957 81.06983233 17152.5 81.16816972 106.253074646 81.42988331 139.0833129883 81.6271388 114.6682891846 81.88264339 124.3706130981 82.07610745 1636.5256347656 82.80801942 110.8650817871 83.04914085 1832.3956298828 83.0854778 984.3809204102 83.36118515 126.7473220825 83.87322812 130.3895874023 84.00041965 120.6510620117 84.08871301 130.6858520508 84.09176794 406.8013916016 85.09515583 116.8043670654 85.45667355 122.3489151001 85.66863146 118.0528335571 86.10436605 953.7930297852 86.46390161 115.1809921265 86.62101691 103.7914199829 86.70556389 113.3179244995 87.11064681 1698.5257568359 88.11682097 174.9202270508 89.12315662 684.8610839844 90.12947916 129.9909973145 91.0541783 5249.171875 91.09971311 110.8712921143 93.06977627 8508.9853515625 93.13277162 100.387840271 93.46190273 136.0018615723 93.92865593 116.3310928345 95.04899166 158.1452331543 95.08543642 15562.428710938 95.08888939 392.7226867676 96.09179629 1490.3090820313 97.06468224 25172.890625 97.10147443 113.4614334106 98.10436988 168.643157959 98.89566842 123.3054504395 99.11033107 140.8037872314 99.51261338 99.0613250732 101.1263655 126.0131530762 101.2157619 136.3021850586 101.2742271 118.03931427 101.3860214 131.8923187256 101.6185758 107.9371185303 102.0929518 122.5951080322 102.1852619 121.8299407959 102.4705764 99.7496871948 104.4381592 102.138710022 105.0697898 10980.645507812 105.2578912 126.9161453247 105.7652371 113.6005172729 106.0346896 124.4412765503 106.584757 103.4526443481 106.8979656 104.7139892578 107.0488917 322.1168518066 107.0854315 8096.8803710938 107.6026983 103.4336700439 109.0646621 29710.0 109.1011065 5211.38671875 109.3477062 110.781867981 109.975547 107.3726196289 110.1073321 501.9088439941 110.393507 106.9466934204 111.0805014 139.6940765381 111.1628016 97.1435699463 111.2634643 129.1483306885 111.9464043 104.5006790161 112.5472645 116.0044021606 112.5518395 109.7567977905 113.2458689 100.1853713989 115.0546896 111.2741699219 117.0698382 2287.5009765625 117.9263691 97.4638824463 119.0853743 6185.755859375 119.7231394 103.1230926514 119.9624887 113.2318344116 120.0918823 122.0653457642 120.4552481 108.7521820068 121.1011721 4527.8647460938 123.0803716 3516.4973144531 123.1169671 1414.2899169922 124.1231106 308.0324401855 124.9216394 109.0941238403 127.4278165 99.1060714722 128.1508746 115.8304290771 128.3338147 124.9826583862 129.0699181 912.9519042969 129.5309265 114.0752639771 131.0853957 5587.0795898438 133.1011525 6308.85546875 135.0807779 134.9993133545 135.1169775 2429.0778808594 137.0963789 192.9547729492 139.8498169 109.3000564575 142.078204 141.0865325928 143.0856399 1811.7100830078 145.1012776 6419.1088867188 146.1085099 147.0232696533 147.1168264 5917.7700195313 148.6340873 101.3114242554 148.6703595 122.0075912476 149.0234469 1085.5686035156 149.096232 284.1097412109 149.132592 1240.2204589844 150.0269456 245.6127929688 152.0937395 105.9034042358 152.136722 120.6444091797 152.4452175 118.1421661377 155.5962066 112.1231918335 157.1011444 2970.9013671875 159.1167839 7044.3579101563 160.1232518 111.0956344604 161.1324566 3751.2155761719 161.8895945 110.1934738159 163.1120199 690.5426635742 168.0422336 115.1815719604 171.1170788 1726.5402832031 172.4037604 110.0467605591 173.1324821 2794.5617675781 174.7751086 96.2191543579 175.1481052 497.1087036133 177.1273556 369.9243469238 185.1325969 1567.5965576172 185.862094 116.7556152344 187.1483659 829.7969970703 190.0767989 104.1486206055 192.2518458 105.6748199463 197.1328777 138.5203857422 198.1404293 133.9931640625 199.148375 3217.4655761719 199.6821582 105.4075622559 200.1152028 113.0605316162 200.1566471 150.2516784668 201.1636826 156.9202270508 206.7477021 123.6819076538 209.2331934 108.9330596924 213.1639472 3006.1682128906 215.1791142 524.9840087891 220.6891914 111.1279449463 224.6960058 110.2217025757 224.7687796 120.1454162598 226.0266322 116.9497680664 227.1794075 344.8604125977 228.4788932 122.3288955688 231.835228 110.0883026123 233.4526697 113.606590271 238.0147875 122.7229537964 241.1958259 179.6553039551 243.549085 105.2937011719 251.2394589 101.253364563 253.6222363 118.992149353 253.9679953 108.2413253784 255.4533445 122.998336792 262.0308382 100.7877578735 262.2606968 113.3395080566 265.2764158 100.9251556396 265.3800686 105.3761138916 280.4649479 104.8600921631 294.9539535 112.5185928345 296.0260107 123.7639541626 327.2517901 121.2323379517 331.406714 121.124206543 336.7841933 129.3257141113 340.0041057 115.7763900757 348.6137198 100.3511581421 352.0251624 127.6946563721 355.9733816 118.325302124 365.8104549 117.3692169189 367.6065995 110.3535766602 370.7293292 119.6987609863 374.379102 284.8249206543 384.9342281 145.9602050781 387.9853576 117.6810379028 393.1545353 124.7411651611 394.3702932 117.4249572754 398.3888474 116.7613220215 409.4533335 116.810836792 410.4512347 123.8854904175 413.285285 112.8487625122 414.7919696 120.0785140991 415.8783011 119.4193344116 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KK PEPMASS=392.3904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=60,70,85 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=4beta-hydroxy-cholesterol(d7) (LMST01010003) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1/i1D3,2D3,17D INCHIAUX=CZDKQKOAHAICSF-BZNWTYAPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KK USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KK SCANS=1921 50.72261878 94.1023635864 51.17204336 87.0401229858 51.17849007 90.4359283447 52.03952188 81.8973236084 52.53255279 94.1474990845 53.03854738 106.9831314087 53.41463261 89.0260696411 53.46158645 83.5302276611 53.59251354 94.2227478027 54.33801753 88.8769302368 54.44577397 94.9007949829 55.01787425 482.7375793457 55.05419512 4513.9912109375 56.06052578 1436.4857177734 56.43199817 94.8389968872 56.53594517 85.2157516479 56.7601528 81.8908843994 56.95860904 87.9571533203 57.06680357 1364.3687744141 57.06991865 385.8001403809 57.5556966 85.9673919678 58.07307433 2025.9368896484 58.40116453 88.5793075562 58.53635814 79.736366272 58.82330699 105.8183746338 59.04915417 292.5057373047 59.07936069 934.3067016602 59.08241561 94.9440917969 59.45232733 89.6111526489 60.08568934 112.8715286255 60.08872633 2103.3176269531 60.16989522 82.2664871216 60.68950914 95.8016357422 61.0950077 1240.0633544922 62.10128654 105.8540267944 62.41624758 83.9028091431 62.59235561 98.0979309082 62.73190278 102.1328201294 63.1075694 2385.6237792969 63.59347111 92.5665130615 63.69299877 101.5922393799 64.01549419 86.1223297119 64.11396244 169.9091186523 64.14354386 96.6569824219 64.97776916 78.8798370361 65.03868186 100.2604064941 65.06003654 106.2065429688 66.3589426 81.4860839844 66.4628839 84.2453079224 66.66269231 87.5839920044 67.05421921 10936.27734375 68.06052028 416.1151428223 68.24852901 100.8721923828 68.27427087 87.9951095581 68.69709644 93.7970428467 69.06986351 3900.26953125 69.3823552 93.9967269897 69.78274089 95.7265014648 70.06249246 97.7981185913 70.07615169 1090.5502929688 71.07925426 82.5784988403 71.08252105 144.5548706055 71.35820637 81.4852142334 71.57017146 89.576789856 72.08874602 1619.9528808594 72.52338376 115.064956665 72.62528397 82.7486038208 73.09498637 1267.2124023438 73.29823474 98.7381973267 73.32019142 86.3109283447 73.57445972 85.8238525391 73.74169937 91.3968429565 73.97560966 95.7383804321 74.10120608 209.8872528076 74.10427876 298.1033935547 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66.6569137573 305.9178648 74.8299636841 318.5473558 85.4985275269 320.9934749 70.8123092651 325.3652161 64.4066085815 343.5420609 68.455909729 346.6441758 71.0703887939 346.8647335 70.5415878296 369.2955792 64.332649231 371.3616611 68.327255249 371.6326908 65.6671295166 372.3643133 891.7299804688 372.5850882 68.5352172852 385.108767 78.2978591919 390.3746219 41778.41015625 413.8272486 67.913444519 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KS PEPMASS=408.3853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40,50,60 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7-oxocholesterol(d7) (LMST01010005) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=YIKKMWSQVKJCOP-KVZGVLACSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KS USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KS SCANS=1929 52.59306717 11501.520507812 55.05411911 83979.875 56.06048584 23926.72265625 57.06666946 23339.9609375 57.06981659 35956.19140625 58.07297897 37295.34765625 58.07600403 18238.73046875 59.07928467 24504.96484375 60.08864975 126682.71875 61.09490967 95615.234375 62.10115433 17893.5 63.10746002 122635.8046875 64.11371613 24258.369140625 67.05202484 20930.658203125 67.0541687 285502.4375 67.3674469 11837.1953125 67.41851807 11355.056640625 67.44927216 14509.475585938 68.0604248 28241.9375 69.0334549 64264.41015625 69.06978607 142643.796875 70.07602692 49003.20703125 71.04904938 19907.890625 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237.1637421 14294.294921875 239.1792908 75071.171875 240.2706909 16493.994140625 243.1733398 27632.732421875 247.1690979 18390.13671875 250.2532043 12876.458984375 252.1871033 33522.265625 252.2701874 36009.828125 253.1951752 120422.8671875 254.286026 72564.1171875 257.1897583 39337.73828125 264.27005 20980.693359375 266.286438 21679.841796875 271.2060852 59224.46875 275.8890991 13243.625 278.286377 15454.05859375 280.3013916 23250.78515625 282.2801208 55244.9765625 290.286377 17384.87109375 292.3016052 88708.8046875 306.318573 15143.387695312 310.3122559 54751.953125 316.3030396 15141.59375 330.3173218 17817.64453125 332.3313293 25522.044921875 348.3284912 85388.1875 362.3797302 21206.841796875 372.3641052 288348.90625 390.3419495 18642.283203125 390.3745728 452482.0625 408.3852234 713654.75 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KT PEPMASS=390.3747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=40,50,60 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7-oxocholesterol(d7) (LMST01010005) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=YIKKMWSQVKJCOP-KVZGVLACSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KT USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KT SCANS=1930 50.99723615 221.9532623291 53.90193426 272.3065795898 54.12321423 246.4037475586 54.8654617 256.5549621582 55.05420672 239.3002471924 56.02167711 239.42237854 57.01707316 224.8094177246 57.06995953 278.1614379883 58.2042003 212.3741607666 59.9144232 216.7358703613 60.50172837 244.4874267578 61.56032876 221.5216217041 61.77637715 269.6097106934 62.03653192 213.3412628174 62.80053484 246.0293426514 67.05424685 683.5123291016 69.16797961 218.4629516602 71.08561677 284.6849060059 71.46544233 201.7945861816 75.39352983 254.3789825439 75.46175851 219.3016662598 76.008103 230.5511627197 77.72886844 243.4019622803 79.03994174 242.5396270752 79.0541439 553.7728881836 81.06980458 18620.234375 81.87919854 224.4072418213 83.75430122 226.8215789795 83.82238302 231.9080657959 84.92503413 199.5352478027 85.212829 256.711151123 86.27998364 239.0802001953 87.10646135 215.1508789063 92.45636829 224.2847747803 92.47504018 229.9338989258 93.06985485 2489.2939453125 94.97631614 249.3585357666 95.0855078 4163.5024414063 99.87723058 231.2718048096 101.4186488 278.595703125 101.4320227 242.1185150146 102.0740479 210.6478881836 102.3574129 237.4492034912 105.0978483 264.6739501953 106.8052218 220.5965881348 107.049195 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229.1666717529 237.2340403 228.9646911621 246.9498655 256.091583252 256.7375498 243.533782959 270.9475474 223.4103393555 275.9447437 258.8305358887 284.6419824 328.2088317871 291.9507532 272.6915283203 302.0653335 251.6081695557 303.8039485 275.461730957 305.8921469 270.9457397461 308.3906958 243.5559539795 312.6873433 266.2484436035 316.0221562 260.0352783203 334.5658536 255.5258483887 339.9006131 252.7697753906 351.1802923 286.7907409668 354.83034 225.4550933838 355.1953174 252.0225524902 356.2655186 287.9123840332 358.5507996 234.7610626221 358.9386205 277.0794677734 360.14083 235.3366241455 372.3667567 338.9664001465 384.5181837 254.3338623047 389.919176 278.7681274414 390.3750394 16323.02734375 410.368522 249.4236602783 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KU PEPMASS=408.3853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=50,60,70 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7-oxocholesterol(d7) (LMST01010005) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=YIKKMWSQVKJCOP-KVZGVLACSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KU USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KU SCANS=1931 53.03855133 18154.109375 55.01782227 13331.508789062 55.05419922 130795.8828125 56.06045914 49725.0234375 57.06671524 47036.7421875 57.06987381 25260.259765625 58.07305908 64813.09765625 58.07618332 22408.728515625 59.04914474 23130.419921875 59.07929993 51268.3828125 59.08237076 18596.482421875 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268.2521723 247.6816711426 269.6146906 197.2481384277 273.1945701 200.4277801514 273.5983698 208.588104248 284.7334899 255.4741516113 297.2204574 183.8280029297 303.1468853 207.6855621338 323.9349216 209.5321502686 340.9484219 197.8356933594 344.6437178 168.0633392334 345.1536164 225.4783782959 366.9267472 220.5864715576 374.7466059 224.9174346924 378.4973145 200.6712036133 390.375531 578.2489013672 390.4204633 219.1010131836 392.8873477 232.6959075928 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KW PEPMASS=408.3853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=60,70,85 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7-oxocholesterol(d7) (LMST01010005) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] 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END IONS BEGIN IONS TITLE=GNPS2LIB000000001KX PEPMASS=390.3747 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=60,70,85 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=7-oxocholesterol(d7) (LMST01010005) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])[2H] INCHI=InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D INCHIAUX=YIKKMWSQVKJCOP-KVZGVLACSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KX USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KX SCANS=1934 50.11196528 168.013458252 51.81152836 175.4478759766 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109.1008552 192.9285736084 110.8101914 183.7911682129 111.4391146 167.7872009277 111.4864012 152.1782836914 117.0701223 180.5432739258 118.408731 179.7247314453 119.085663 199.6331329346 121.1014687 226.2725982666 123.1168549 178.1015167236 123.7778465 179.1764984131 126.2992715 192.9795837402 127.7723573 170.5202941895 127.9275806 167.9630432129 129.0698665 305.8659362793 129.9273398 190.8978271484 131.0855838 211.0684356689 133.1015286 220.6282958984 133.2311487 185.3148651123 134.0066268 181.0841827393 135.2432175 176.2275543213 136.7321014 182.6902313232 139.7624428 175.6459197998 142.8797858 205.8665008545 145.0104078 207.1220550537 145.1016484 266.8936767578 147.302831 173.4898834229 147.5878656 172.1036987305 149.0231459 1104.8588867188 150.9464505 168.6782226563 152.3394833 198.0948028564 157.101445 681.8819580078 163.856078 176.5488739014 166.0913997 194.8573913574 169.1183165 190.4130554199 169.4146768 163.1551818848 171.6984098 167.9338378906 172.0282108 199.70262146 176.9473217 168.0466308594 178.0696355 189.4811248779 179.6776851 166.5270996094 196.8660155 183.7242279053 197.5800134 190.9535369873 200.6378731 192.4482879639 202.1613865 170.2277526855 204.7445379 212.5447692871 212.759595 184.1184082031 215.1221221 183.8618164063 219.4073766 219.1371459961 225.1004973 190.8657684326 226.5288568 205.0800933838 230.5165581 166.4848480225 243.3686289 174.530380249 258.572039 173.6568756104 276.4961073 194.5966796875 276.7061135 170.4585113525 282.1489592 229.4216003418 290.0363817 182.090713501 302.7074773 211.524307251 328.1627789 172.676651001 331.8164786 153.3285064697 332.9512581 173.4262084961 355.6341859 181.9954376221 356.1865349 168.8299713135 405.4155618 177.8019104004 410.494406 164.8321075439 411.1396158 189.738067627 417.1290946 181.7815856934 END IONS BEGIN IONS TITLE=GNPS2LIB000000001KY PEPMASS=385.3465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=22R-hydroxycholesterol (LMST01010086) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 INCHIAUX=RZPAXNJLEKLXNO-GFKLAVDKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001KY USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001KY SCANS=1935 57.06982803 8134.326171875 62.90908813 1659.3381347656 63.77858353 1693.0484619141 65.60401154 1666.4067382813 67.0542984 3340.5114746094 69.06995392 7467.9233398438 71.08551025 10226.712890625 71.70626068 1631.4527587891 81.06993103 37213.66015625 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52612.3828125 259.2051392 5151.669921875 259.2419128 7429.0444335938 261.2567749 2214.1076660156 269.226532 4470.8061523438 271.2419434 4877.2822265625 273.2218323 9077.8544921875 273.2574768 4869.7143554688 283.2417603 6372.814453125 285.2575989 22694.298828125 286.8574524 1844.125 287.2737427 2371.8627929688 297.2579041 2920.9565429688 299.2727051 4386.96875 311.2732849 6399.7587890625 325.2897339 8627.197265625 331.6955872 1729.6444091797 367.335907 279380.65625 385.3465576 184071.78125 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L0 PEPMASS=385.3465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=22R-hydroxycholesterol (LMST01010086) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 INCHIAUX=RZPAXNJLEKLXNO-GFKLAVDKSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L0 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L0 SCANS=1937 52.53264236 1674.3785400391 53.80099106 1671.8487548828 55.05419922 14991.497070312 57.06984329 25728.91015625 61.26228714 1728.4228515625 62.07229233 1953.1405029297 65.83906555 1535.4313964844 67.05420685 17983.16796875 69.06985474 43168.4765625 71.08552551 28100.4453125 79.05419159 8037.9936523438 80.3649826 1685.8790283203 80.9478302 3160.7043457031 81.06984711 113328.6796875 83.08551788 34053.67578125 85.10112762 10208.811523438 91.0541153 10428.162109375 93.06986237 31885.32421875 95.08547211 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46463.453125 255.2271576 3197.1962890625 257.2263184 36971.6328125 259.2421265 9120.4228515625 269.2262268 3904.1853027344 269.3634644 1754.9058837891 271.2420959 4827.7294921875 273.2214661 6616.8422851563 273.2568359 3148.0910644531 283.2415771 2263.8662109375 285.2575378 15610.540039062 287.2749329 2916.4621582031 297.2573853 3274.8356933594 299.2735291 1879.5107421875 301.2882385 2273.5029296875 311.2740173 5837.2294921875 315.8586426 1770.7071533203 324.3262024 5600.5673828125 325.2895203 5247.4604492188 339.3028259 2079.1032714844 349.0372314 1799.1224365234 367.3358765 132329.125 375.2327271 1755.6944580078 385.3466492 32171.859375 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L1 PEPMASS=401.3414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L1 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L1 SCANS=1938 50.24414062 1759.1901855469 69.06998444 7673.0444335938 69.37281799 1411.3122558594 81.06977844 3015.1940917969 107.4671021 1457.9982910156 109.1012726 3602.2573242188 111.1166382 5603.0385742188 123.1165695 1575.7332763672 127.1118469 8043.208984375 129.1273804 2417.9309082031 141.7497559 1507.9919433594 159.1166687 1560.4788818359 161.1322174 2368.9907226563 163.1479492 2233.251953125 174.8690033 1557.5797119141 175.1479187 2016.3607177734 177.1639099 3014.6538085938 189.1636047 2705.1176757813 192.0228119 1418.6136474609 201.1636658 2829.6120605469 213.1636505 2947.5515136719 215.1796265 2412.9580078125 219.0319824 1446.2579345703 229.1943665 1956.439453125 231.1746674 2038.0822753906 231.2108612 1745.5133056641 253.1948853 1871.8413085938 255.2103882 6095.49609375 271.2055359 9154.5224609375 273.2214355 9138.99609375 288.0379639 1475.4215087891 291.3329163 1508.6005859375 299.2372131 2722.82421875 301.2513428 1988.1563720703 309.2582397 1574.8133544922 338.5899048 1486.5758056641 365.3203125 21060.7109375 383.3310852 68401.1875 401.3411255 74647.4375 423.1125183 1658.3365478516 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L2 PEPMASS=401.3414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L2 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L2 SCANS=1939 54.83908844 1321.9353027344 57.0699501 2022.1116943359 58.79353333 1429.7855224609 65.07426453 1415.7907714844 69.06991577 20734.9765625 81.06995392 4930.7109375 83.88798523 1604.9166259766 85.14167023 1396.7202148438 92.082901 1493.0969238281 93.06995392 2138.5612792969 95.08566284 5220.6826171875 100.9515839 1723.6593017578 104.0815506 1598.1771240234 105.0699692 1604.1685791016 109.1013947 3907.5676269531 111.1169586 9574.2587890625 121.1010742 2287.0073242188 123.1171341 1949.3276367188 125.1326065 1511.2135009766 127.1119461 5399.4790039063 128.8614655 1698.7672119141 129.1271362 2193.3325195313 129.43396 1806.2603759766 133.101532 5744.3901367188 134.4385223 1441.1274414063 135.1169739 2369.0908203125 135.3440552 1315.1141357422 137.1324005 1662.6850585938 145.1012573 3600.76171875 147.1168976 2748.9431152344 151.1120148 3064.4643554688 159.1168518 2674.8540039063 161.1327667 4315.5805664063 163.1486816 2089.2409667969 173.133194 2591.1921386719 175.1482239 3150.5852050781 177.1639862 2807.599609375 185.1325836 2377.6723632813 187.1483459 3421.6662597656 187.627243 1581.8173828125 190.6169891 1518.0258789063 201.1646576 2994.6206054688 211.1486816 2300.5947265625 213.1642914 5661.1484375 215.1794281 2928.4582519531 227.1799927 2098.9592285156 239.1804352 2101.9255371094 241.1949158 3176.5678710938 243.2103119 2085.2033691406 253.1954956 2433.4045410156 255.2108917 8204.65625 271.2053833 9243.744140625 273.221405 6348.9575195313 281.2263184 3342.1728515625 297.258667 2664.7612304688 365.3207703 18106.431640625 383.3311462 38881.640625 401.3421021 9644.6279296875 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L3 PEPMASS=418.3679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M+NH3+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L3 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L3 SCANS=1940 51.6460762 1548.8883056641 52.84901047 1890.2650146484 53.50269699 1528.1252441406 57.06977844 1852.7933349609 69.0699234 11936.209960938 73.47172546 1542.908203125 81.06998444 2942.6696777344 81.91400146 1497.1534423828 83.08573151 1429.2049560547 90.97692871 2293.0541992188 93.06997681 1559.5587158203 95.08547974 3313.9770507813 109.1013336 6035.0600585938 110.9736938 1677.6048583984 111.11689 4913.611328125 119.4941559 1547.6860351563 121.1012726 4098.4702148438 127.1118622 7470.1967773438 129.1278229 1625.7481689453 133.1013641 6404.6821289063 135.1171112 3004.5756835938 145.1013336 3086.6003417969 147.1171112 4341.880859375 149.1329041 4123.115234375 151.1119995 3547.8220214844 151.1484985 1588.2689208984 157.1015625 2646.1518554688 159.1171417 5209.34375 161.1327972 5922.8823242188 163.1485138 1635.8748779297 173.1325378 2731.8544921875 175.1485291 3466.3662109375 177.1647034 1841.0415039063 187.1488342 1859.2725830078 193.8466187 1471.4916992188 199.1490021 2397.6013183594 201.1642609 2690.5649414063 215.180069 4601.2514648438 227.179657 1707.4406738281 239.1798553 2238.5183105469 245.2285919 1790.0079345703 253.1954956 4816.1645507813 255.2112427 3757.1213378906 257.1908875 1821.5356445313 271.2058411 15251.858398438 273.2227478 1844.8221435547 281.226593 2306.1584472656 283.2422791 2028.1678466797 285.256012 1839.6892089844 297.2586365 2464.9553222656 301.2530212 1881.3765869141 309.2582703 2217.7268066406 323.2733154 2557.9851074219 331.3410645 1538.8409423828 365.3203735 23691.388671875 383.3311157 52062.25390625 401.3424683 2028.5250244141 418.3395081 3395.9475097656 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L4 PEPMASS=383.3308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20,30,40 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L4 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L4 SCANS=1941 50.49746704 1714.7380371094 55.06897736 1922.9573974609 57.06987381 2928.8427734375 67.05419159 3553.31640625 69.06987762 6040.2612304688 69.99028015 1491.7661132813 71.04904175 5477.3393554688 71.08558655 2089.0212402344 79.05406189 1628.3651123047 81.06991577 21967.921875 83.08547211 5978.962890625 85.10107422 2584.4731445313 91.0545578 2024.013671875 93.06986237 7323.7607421875 95.08554077 19796.5859375 97.10113525 2334.4477539063 99.08026123 3850.9262695313 105.0698929 4801.6201171875 107.085556 8978.330078125 109.1011581 25244.27734375 111.1167297 2090.3234863281 119.0856247 10879.793945312 121.1011505 18032.158203125 123.1168671 7609.8413085938 125.1325226 2189.2758789063 125.5875931 1589.5223388672 127.1117783 54201.50390625 131.0856171 3690.5024414063 133.1012268 20032.91796875 135.1169281 28570.021484375 137.1323395 3961.5339355469 140.9852142 1503.8929443359 141.1277771 2412.294921875 143.9250946 1812.2677001953 145.1013489 12480.036132812 147.1168823 24510.568359375 149.1325073 18340.345703125 151.1117096 8975.5478515625 157.1012573 5780.3369140625 159.1168976 18755.443359375 161.1325531 40784.37890625 163.1483154 11227.026367188 171.1170349 3807.3864746094 173.1327209 8062.154296875 175.1115112 5295.9516601563 175.1482544 21694.345703125 177.1638184 6434.0952148438 183.1171875 2298.6008300781 185.1322632 5655.1591796875 187.1481476 11214.016601562 189.1637573 12333.407226562 191.1794434 3224.1772460938 197.1326904 2969.2377929688 199.1477051 7260.76953125 201.1640625 16999.83203125 203.1798096 12525.837890625 205.19487 1603.5198974609 211.1483002 2304.5339355469 213.1639404 6436.9448242188 215.1795349 19857.052734375 217.1953583 6872.6918945313 219.174057 3002.6794433594 221.1902313 2166.7346191406 225.1635895 2270.017578125 227.1796265 3389.6547851563 229.1950684 7760.4672851563 231.2110291 2662.0502929688 239.1797485 7237.9614257813 241.1954498 3574.7521972656 243.2106934 6956.0854492188 245.2261047 4516.9819335938 247.2050476 3254.2897949219 253.1956787 7916.6635742188 255.210968 7808.0854492188 257.1896973 3410.8603515625 257.2269287 5995.1708984375 259.2418518 3267.884765625 267.2102051 2209.4567871094 271.2053833 3285.912109375 273.2212524 2177.1484375 281.2263489 5869.1323242188 283.2427063 6254.4794921875 285.2575989 6504.25390625 287.2373962 2653.0095214844 295.2421265 2986.8576660156 297.257782 19448.255859375 301.2532043 3604.2897949219 309.2578125 3102.3684082031 323.2738647 3414.6123046875 365.2911072 2696.1862792969 365.3205261 81746.9296875 383.3310547 227918.546875 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L5 PEPMASS=401.3414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L5 SCANS=1942 53.91648483 1579.6514892578 55.0542984 2407.7893066406 55.10788345 1523.1866455078 67.05431366 1723.4781494141 69.06990814 38006.328125 69.07209015 2641.0688476563 71.04914093 2163.5134277344 71.08547974 2076.1154785156 80.94788361 1907.0758056641 81.06999969 8300.5078125 90.5369339 1381.3514404297 93.07009125 1914.4681396484 95.08546448 8377.251953125 98.43608093 1466.7919921875 101.9634857 1647.6198730469 105.0699997 2648.2517089844 107.0856171 5783.1538085938 109.1012192 9357.8447265625 111.1166763 9808.9677734375 119.0855255 4171.8217773438 119.8379898 1377.8811035156 121.1012726 4644.8994140625 123.1077042 1408.3569335938 123.1168213 2615.9926757813 127.111824 3760.814453125 131.0859985 1710.7072753906 133.1013489 6711.8793945313 135.1168671 3961.9333496094 135.6320801 1566.8824462891 139.0550079 1573.5666503906 143.6545715 1555.4635009766 143.9494324 1549.6656494141 145.1012115 5807.7333984375 147.1166534 8244.029296875 149.1328278 4288.330078125 157.1011505 2739.2062988281 157.2290497 1443.3507080078 159.1170349 7627.4326171875 161.1326599 6511.4921875 163.1482239 2367.9169921875 169.8496399 1641.6982421875 173.1328278 2895.9011230469 175.1484985 3619.1599121094 177.1644287 2628.1137695313 185.1324005 2974.0390625 187.1483459 2625.1752929688 189.1637878 2373.8701171875 199.1479492 2527.8127441406 201.1641541 3844.8876953125 203.1799927 2128.9873046875 211.1483917 1709.2980957031 213.1640015 5072.6352539063 215.1800385 2551.0595703125 225.6994324 1515.5599365234 227.1794891 2346.0659179688 239.1787109 1909.9965820313 241.1956024 2040.3824462891 253.1951294 2813.130859375 255.2108459 7162.8754882813 258.5290222 1624.5827636719 271.2058105 6018.0366210938 273.2221375 3581.5432128906 281.2259827 1818.7987060547 283.2427063 2021.50390625 292.4123535 1551.4597167969 298.6954956 1400.6458740234 304.4413452 1327.8994140625 309.2579651 1549.5473632813 310.288269 1744.921875 365.3205261 7044.9809570313 383.3306274 10017.215820312 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L6 PEPMASS=418.3679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M+NH3+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L6 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L6 SCANS=1943 50.15468767 122.457901001 52.10692718 152.0102996826 52.80379192 127.2240447998 53.28170399 117.2966995239 53.28311764 124.5408096313 53.62466315 121.0794677734 54.58251997 116.9619216919 54.79714522 117.2183761597 55.05427302 667.9035644531 55.26843305 122.1512756348 55.81911726 113.0204162598 56.40143769 123.2684249878 56.44079914 108.5461425781 56.90801742 121.1194992065 57.06994872 145.2518005371 57.50057291 118.0098419189 59.70606691 119.5860214233 60.35682069 121.7012634277 60.80513392 134.6826477051 62.18319675 113.239364624 63.35903956 115.1307067871 63.76420941 125.108039856 65.47087686 107.2966384888 65.71836329 98.200958252 66.17095088 136.785446167 67.05431632 743.8724365234 67.06357809 125.3525466919 67.52952853 132.1892700195 68.65986286 123.0546875 69.0699188 7888.873046875 69.23721802 112.5882034302 70.05698339 124.1298980713 70.74953489 117.9907150269 71.04914097 132.7409362793 71.08553838 161.4783477783 72.8492907 116.692855835 73.16652196 135.6517791748 76.3073526 128.463394165 76.73957229 116.2992553711 77.12138576 102.4708633423 77.7850267 133.8636322021 77.8089908 105.8779220581 78.91985591 128.8229980469 80.94804998 273.5346679688 81.06993221 2366.0944824219 83.08571426 164.9731445313 84.18358135 109.7769546509 85.58193466 129.4027404785 85.90248701 130.7548522949 87.2368025 135.0707244873 88.37255263 103.6538619995 90.40497571 165.2890930176 90.47500408 110.6176223755 90.94914175 121.5381240845 90.9765754 271.8229675293 91.66491389 100.6891403198 91.96371837 113.4702911377 93.06994164 929.7404174805 93.81456268 117.0772018433 94.2990929 113.960357666 95.0856416 2949.8181152344 95.26180432 104.6319046021 96.05195817 105.5152206421 96.10868292 135.2378997803 96.63781068 115.0636672974 98.91553689 135.2003631592 100.6743855 119.4130249023 100.9781057 116.6997146606 105.069847 451.9014282227 106.0174523 115.3744888306 106.4650262 122.7188873291 107.0856411 1418.9802246094 109.1013365 2831.1433105469 109.2883265 115.3160705566 109.6582267 114.8468551636 110.1418454 119.3056259155 111.1169293 2156.7976074219 113.2528329 113.5076217651 115.8881547 116.8944549561 117.2797065 121.3054122925 118.1002584 139.2199707031 119.0859159 1123.9263916016 121.1013912 1536.6752929688 123.1170243 643.6471557617 123.2140364 112.8614578247 124.1023554 116.7800674438 126.4259012 111.5014648438 126.7078102 116.1319274902 127.11195 1869.8581542969 129.0788527 106.5391845703 129.1280818 117.2408981323 129.5359144 111.3671875 132.3720955 131.3700561523 133.1012864 3642.0532226563 134.0722279 133.7779846191 134.5789561 141.3601226807 135.1169459 1832.2102050781 137.132636 260.9925231934 137.8254668 137.7390594482 139.9535021 130.5702514648 141.5584355 125.1005706787 141.6344923 128.8750152588 142.4536115 103.8814544678 142.7967941 142.598236084 142.803322 126.6156845093 143.8018469 134.0593261719 144.6651641 140.3163757324 145.1013096 1978.0885009766 145.5727653 128.2256469727 146.0222052 122.3101577759 146.4926806 126.995223999 147.1170257 2782.9018554688 149.1327922 1712.0457763672 149.8882671 113.9514694214 151.1119343 773.0373535156 152.026501 134.30809021 153.3141753 125.0692214966 155.7939638 127.0837173462 156.8828643 113.2074890137 157.101416 916.0060424805 159.1170629 2813.6118164063 161.1326012 2300.2094726563 163.112273 324.7595214844 163.148506 397.4878540039 168.1032857 130.2053833008 169.7270014 113.0650558472 171.1171426 495.5422363281 173.1329045 715.9077758789 173.7473062 126.7636260986 175.1118422 127.8346176147 175.1481152 639.1348876953 177.1634958 133.9543762207 177.6787024 114.4989700317 183.1170091 120.5304946899 185.1326549 607.7841186523 187.1482681 612.0543212891 189.0941835 130.8244934082 189.1639324 455.413269043 192.1426619 113.6351776123 192.8979489 130.5266113281 197.9834877 112.3774337769 199.1481488 389.1195678711 201.1637787 797.7829589844 202.5456481 115.1085205078 202.6225139 130.4987335205 203.1795542 221.7616271973 203.8848067 109.6079483032 206.8029943 116.6357345581 210.8619196 118.7958221436 211.1482887 570.2893676758 213.1639081 1044.6480712891 215.1794951 879.1185913086 217.1319788 117.8164825439 217.1955423 134.0383758545 218.6673028 116.7298660278 222.8975184 114.6320343018 223.0951785 125.9298248291 225.7517552 122.7348251343 227.1798861 269.4380187988 229.1942193 171.9144439697 235.2519298 118.8658905029 239.1793898 777.8107910156 247.2047237 115.2678451538 248.2505487 114.7399597168 249.7109906 131.0516662598 253.1956498 1807.6639404297 255.210453 833.2362670898 255.263623 130.2972106934 259.2033042 122.3914718628 262.3001452 119.5228500366 263.269303 110.3914108276 267.2108553 132.5138549805 271.2061155 2458.0017089844 272.0360222 130.1880340576 276.3265623 115.1127548218 281.2260272 127.4911880493 283.2424246 297.6951293945 293.5504749 116.6507949829 295.4095421 143.0219726563 297.2579544 473.7266845703 311.5394276 122.3109207153 316.7901508 124.6664047241 320.0104004 114.2442245483 321.1435753 144.916519165 322.1666088 116.2409210205 326.0790189 120.4554672241 328.4337404 117.3919677734 332.0249692 133.6872558594 338.3736829 114.0567932129 340.2106272 123.5636672974 340.4095553 117.7164001465 341.4043007 115.7940750122 349.9048596 114.8430862427 365.3209406 3720.2092285156 380.9795681 116.8886795044 383.3312396 3874.7922363281 396.0809735 124.2198638916 400.3292018 159.1188659668 414.5364545 131.1560821533 442.5953806 119.1133728027 442.8647343 124.1727752686 447.2714756 117.79271698 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L7 PEPMASS=383.3308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=30,40,50 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=24-oxocholesterol (LMST01010133) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=PGLNLCWHYQYRGQ-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L7 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L7 SCANS=1944 51.42095947 1364.8542480469 55.05432892 3528.3715820313 57.06991959 6210.34375 67.05428314 8502.73046875 69.0699234 14376.595703125 71.04920197 10699.555664062 71.08558655 5018.16015625 79.05428314 5543.4262695313 81.0699234 45295.41015625 83.08558655 10383.505859375 91.05443573 5131.5830078125 92.27101898 1445.3425292969 93.06988525 16143.2890625 95.0855484 39177.6015625 95.08944702 2463.9604492188 97.06459808 2017.8258056641 97.10121155 3152.3518066406 99.08059692 3708.69140625 103.8049316 1550.9005126953 105.069931 10990.362304688 107.0856094 27413.0078125 109.1011734 42891.953125 111.117157 2303.0036621094 117.0702896 2730.8041992188 119.08564 24837.8828125 121.1012421 26363.529296875 123.1167297 10745.56640625 127.1118469 29058.6015625 131.085434 7317.3022460938 133.1013031 34252.64453125 135.1168671 31810.6796875 137.0965729 2021.9079589844 137.1326294 5584.0883789063 138.3143616 1752.0640869141 143.0859375 3863.4074707031 145.1013031 19640.998046875 147.1169281 41387.1171875 149.1325989 25427.974609375 151.1119843 6616.7680664063 151.1480255 1880.87890625 157.1013947 12846.040039062 159.1168976 31769.060546875 161.1326141 48305.98828125 163.1123047 1616.6208496094 163.1482697 17077.681640625 165.1638641 1787.2608642578 171.1172485 5426.0024414063 173.1325531 14603.096679688 175.1120758 4529.6713867188 175.1481934 20517.8046875 177.1636353 8217.263671875 183.1171875 2345.9965820313 183.6987915 1530.8793945313 185.1328888 8468.8466796875 187.1485596 16900.400390625 189.1638031 15435.293945312 191.1791229 1638.8645019531 197.1332092 2985.0595703125 199.1482086 7476.6708984375 201.1638641 22334.150390625 203.1798248 12907.676757812 211.1483612 4466.197265625 213.1639099 11646.158203125 215.1796265 25424.9375 217.1946106 2130.0593261719 227.1797485 5337.978515625 229.1954041 9359.052734375 231.2110596 3082.5751953125 234.6027222 1555.8521728516 239.1794739 9569.5576171875 241.1952972 4118.5112304688 243.2112732 8115.185546875 245.2270203 4194.4047851563 253.1948853 8879.591796875 255.2106628 7041.7319335938 257.2271729 4162.3466796875 259.2425842 4102.775390625 267.2106934 2727.4587402344 271.2059937 3235.0178222656 273.2218628 2943.3728027344 281.2269592 3305.9948730469 283.2426453 3414.2360839844 285.256958 2967.5993652344 295.2421875 1684.6743164063 297.2578735 12704.08984375 301.2532959 2239.2956542969 309.2583008 2757.5942382813 323.2750549 3232.4267578125 340.9169312 1775.6356201172 354.1711121 1690.533203125 365.3205566 32067.623046875 383.3312988 45237.5859375 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L8 PEPMASS=419.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=25-Hydroxy-7-oxocholesterol (LMST01010449) [M+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,26+,27-/m1/s1 INCHIAUX=NQBVGGWSAXBLBE-BYJKJZODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L8 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L8 SCANS=1945 52.64393234 27059.748046875 53.07795715 24359.283203125 57.07000351 35738.74609375 64.60940552 23492.388671875 69.07002258 49767.30078125 70.33566284 22846.337890625 71.08567047 37978.6171875 81.06983185 116328.46875 83.08592987 31805.97265625 95.08560944 119134.2578125 109.1011734 172509.75 111.1169891 32077.74609375 123.1170807 45166.69140625 131.1119995 24592.578125 133.1018677 51612.5 135.1170349 29456.8125 145.1004028 34340.68359375 147.1172333 47957.6796875 149.1329346 24223.626953125 151.1482697 24703.837890625 159.1169434 36434.46484375 161.1319733 30974.455078125 163.1473846 26413.123046875 165.163208 35879.59765625 173.0969849 43939.84765625 175.1119843 177955.125 177.1646118 27907.900390625 185.1322937 45736.48046875 189.1641083 31895.1171875 191.106781 761620.5625 193.1952209 111667.6953125 197.1328583 26679.8359375 199.1487122 30382.845703125 201.1278076 46701.6015625 203.179306 40185.75 205.1953583 34511.77734375 215.1432953 44972.27734375 219.2110138 170992.9375 220.6337738 30370.703125 225.1649017 29166.7421875 233.1544189 57800.3671875 241.1957092 38088.19140625 245.2260895 35789.3125 247.1704102 74382.5703125 251.1794128 41192.625 255.1743317 67797.8671875 259.1694031 34745.98828125 261.1842957 73014.6640625 269.1897888 147735.515625 271.2067261 67560.6953125 273.1853027 216216.6875 285.1850891 43395.08203125 287.2006531 593387.875 307.2416992 46371.95703125 315.2318726 54408.796875 325.2529602 44831.3125 343.2635803 95607.5546875 349.1791382 27686.7578125 353.3197327 45789.92578125 363.3045654 209520.703125 381.3152771 951660.875 399.3258362 6622895.0 417.3363037 23255398.0 418.3406372 37611.21484375 END IONS BEGIN IONS TITLE=GNPS2LIB000000001L9 PEPMASS=401.3414 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=10,20,30 SOURCE_INSTRUMENT=HESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=25-Hydroxy-7-oxocholesterol (LMST01010449) [M-H2O+H]+ PI=Fedorova Lab (LMAI) - Gabriele Lombardi Bendoula DATACOLLECTOR=LIPID MAPS SMILES=C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,26+,27-/m1/s1 INCHIAUX=NQBVGGWSAXBLBE-BYJKJZODSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001L9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001L9 SCANS=1946 51.01212311 1744.9327392578 54.58496094 1653.6433105469 54.83636856 1645.2064208984 56.42144775 1784.9143066406 57.06978989 4802.7490234375 62.56198502 1654.7877197266 62.60249329 1795.3033447266 67.05410767 2323.7873535156 69.06990051 6171.8173828125 71.08544922 4934.4853515625 81.06985474 17526.21484375 81.65261841 1890.5997314453 83.08544159 6092.3852539063 93.06999969 2597.3745117188 95.08546448 18697.783203125 97.10121155 2344.06640625 105.0696945 2012.4992675781 107.0853882 6992.0327148438 109.1011581 21114.740234375 111.1167679 5388.8837890625 119.0856857 2584.1198730469 121.1009674 5329.9487304688 123.1167145 6442.7783203125 133.1014709 4116.9506835938 135.1167145 4500.1665039063 137.1326141 6060.5908203125 145.1011505 5279.8286132813 147.1167908 4776.587890625 149.132431 6473.2431640625 151.1482086 3605.7297363281 157.1011658 2509.2697753906 159.1169281 6334.3452148438 161.0960236 5443.1440429688 161.1324463 3552.3737792969 163.1118469 3472.5441894531 163.148407 3748.4313964844 165.1641846 3055.5803222656 173.0962677 11207.828125 173.1321564 3612.1328125 175.1117859 27250.0 175.1209259 1454.2434082031 179.106369 2316.4104003906 179.1795044 2613.4636230469 185.1324158 3534.6762695313 187.1117401 2439.1496582031 187.1480865 2728.4177246094 189.1267548 4232.3251953125 189.1631012 2151.9025878906 191.1066895 87304.859375 191.1786652 2115.8344726563 193.1951752 13448.439453125 197.1324921 2716.0012207031 199.1477814 4220.017578125 201.1270294 5467.8583984375 203.1435699 2472.6628417969 203.1793671 4731.4497070313 205.1951904 2822.359375 209.1325989 2091.0485839844 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197.56006 25260.0 217.61455 34001.0 218.23013 19222.0 219.21075 61741.0 221.22482 25537.0 237.22108 227248.0 239.23637 264308.0 245.86694 15741.0 265.25131 32652.0 294.72409 18969.0 313.27322 638468.0 342.19937 20867.0 547.48602 25124.0 549.48755 11488633.0 551.50323 14054202.0 575.50464 96701.0 577.51654 221749.0 647.52167 28436.0 805.72717 38503.0 831.74255 200232.0 1005.52734 23329.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001M3 PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;5O(FA 16:0)/18:2(9Z,12Z)/18:2(9Z,12Z) (LMGL03050005) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCC(CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 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603.53461 10841.0 617.51093 11468.0 857.74762 11944.0 881.76141 48742.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001M4 PEPMASS=1155.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;9O(FA 18:0)/18:2(9Z,12Z)/18:2(9Z,12Z) (LMGL03050006) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC INCHI=InChI=1S/C73H132O8/c1-5-9-13-17-21-24-27-30-32-35-37-40-44-50-56-62-70(74)78-66-69(81-73(77)65-59-52-46-42-39-36-33-31-28-25-22-18-14-10-6-2)67-79-71(75)63-57-53-47-49-55-61-68(60-54-48-43-20-16-12-8-4)80-72(76)64-58-51-45-41-38-34-29-26-23-19-15-11-7-3/h21-22,24-25,30-33,68-69H,5-20,23,26-29,34-67H2,1-4H3/b24-21-,25-22-,32-30-,33-31-/t68?,69-/m0/s1 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261.22116 183540.0 263.23666 332536.0 265.25256 153259.0 275.23383 11839.0 289.25156 15039.0 317.24945 57310.0 319.26276 115348.0 331.26416 10938.0 335.2583 21463.0 337.23465 18818.0 337.27313 214912.0 339.28934 275111.0 341.14658 10577.0 491.40778 12774.0 507.45703 14985.0 515.41107 14148.0 525.46588 96916.0 527.48096 27269.0 543.4776 83207.0 545.49017 30246.0 559.46954 20163.0 561.4884 15191.0 573.49036 16061.0 575.50372 135670.0 577.52112 88505.0 581.49646 15279.0 597.48584 18601.0 599.50342 4671853.0 601.51898 6117666.0 603.53601 256850.0 615.50916 22337.0 617.51245 75499.0 627.52466 16011.0 629.55182 15526.0 631.48358 14728.0 755.62109 12852.0 769.64453 28107.0 783.68457 22920.0 797.68274 17351.0 857.75726 86493.0 863.74982 185488.0 881.75873 1339518.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001M5 PEPMASS=1389.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;9O(FA 16:0)/16:0/18:0;9O(FA 16:0) (LMGL03050007) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C87H166O10/c1-6-11-16-21-26-29-32-35-38-41-46-55-66-75-85(90)95-80(69-60-51-44-24-19-14-9-4)71-62-53-49-58-64-73-83(88)93-78-82(97-87(92)77-68-57-48-43-40-37-34-31-28-23-18-13-8-3)79-94-84(89)74-65-59-50-54-63-72-81(70-61-52-45-25-20-15-10-5)96-86(91)76-67-56-47-42-39-36-33-30-27-22-17-12-7-2/h80-82H,6-79H2,1-5H3 INCHIAUX=VOZGFPMUDKHWJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001M5 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001M5 SCANS=1978 120.21833 584570.0 121.18469 487193.0 147.57483 813626.0 194.37141 562436.0 217.01979 644805.0 239.23672 1011393.0 247.24219 655735.0 265.25269 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47131.0 82.16522 16507.0 83.08535 47021.0 95.08523 43538.0 97.1009 40609.0 109.10098 43291.0 121.10085 28961.0 123.11653 25075.0 135.11613 29664.0 136.86794 22653.0 137.1324 37463.0 137.62079 68396.0 145.38469 16353.0 179.06853 15436.0 179.09036 14266.0 217.55 35309.0 219.21095 47178.0 221.22795 23609.0 237.22096 151250.0 237.57138 17407.0 239.2366 224134.0 257.24731 115530.0 289.54272 18998.0 313.27325 211035.0 376.45691 21638.0 379.8479 17393.0 543.50903 35014.0 545.54291 19128.0 547.47919 52726.0 549.48755 13192898.0 550.49689 21428.0 551.50317 10936182.0 624.40356 21001.0 730.63708 20692.0 805.72607 232399.0 884.5011 20675.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001M8 PEPMASS=1133.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;7O(FA 18:1(9Z))/16:0/16:0 (LMGL03050010) [M+NH3+H]+ PI=Laboratory of 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INCHIAUX=JXXPQJRCGTVZOY-QVWZQYPBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001M9 USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001M9 SCANS=1982 81.06981 47347.0 83.08549 41648.0 95.08534 45189.0 97.10134 27787.0 97.10888 39771.0 105.31747 19819.0 109.10109 27125.0 111.11697 21219.0 121.10094 55465.0 123.11669 34641.0 137.13226 41083.0 137.62112 88388.0 151.14795 21241.0 188.54137 18248.0 193.07895 22221.0 217.56023 24032.0 219.21043 87531.0 237.2211 249134.0 239.23671 274598.0 257.24744 57923.0 271.45969 21053.0 311.26038 23740.0 313.27319 599443.0 549.48749 10957744.0 551.50317 13821061.0 552.49878 22031.0 553.52722 41901.0 555.60425 25185.0 557.62238 26939.0 603.45782 24122.0 637.18988 24634.0 805.72803 256326.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MA PEPMASS=1133.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;10O(FA 18:1(9Z))/16:0/16:0 (LMGL03050022) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C71H134O8/c1-5-9-13-17-21-24-27-30-31-34-37-39-42-50-56-62-70(74)78-66(58-52-46-20-16-12-8-4)59-53-47-44-45-49-55-61-69(73)77-65-67(79-71(75)63-57-51-43-40-36-33-29-26-23-19-15-11-7-3)64-76-68(72)60-54-48-41-38-35-32-28-25-22-18-14-10-6-2/h30-31,66-67H,5-29,32-65H2,1-4H3/b31-30-/t66?,67-/m0/s1 INCHIAUX=FUYWCYXLYGTOFO-AVNUMAOESA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001MA USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001MA SCANS=1983 81.06994 41088.0 83.08559 61565.0 85.10132 40001.0 89.81049 11435.0 92.68842 13588.0 93.07006 14847.0 95.08543 104397.0 97.10134 51782.0 97.11732 56535.0 103.40782 13373.0 109.10114 90532.0 111.11692 29246.0 121.10123 28760.0 123.11689 64548.0 125.13301 21802.0 135.11656 22562.0 137.13249 21822.0 141.06912 34950.0 147.80833 13389.0 149.13254 17846.0 151.1483 29047.0 151.35188 32807.0 163.14787 17814.0 165.16422 19452.0 217.8273 22676.0 221.22676 26102.0 239.23674 319788.0 247.2412 69393.0 265.25238 295526.0 283.26532 16967.0 313.27338 207655.0 339.28857 19660.0 379.43152 14257.0 404.06717 14376.0 551.50348 13985047.0 577.51892 17986438.0 578.5188 22341.0 603.53503 197911.0 605.40552 15828.0 667.63812 19519.0 802.70886 15566.0 833.75903 103643.0 859.77313 215698.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MB PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:2(9Z,12Z)/18:0;7O(FA 16:0)/18:2(9Z,12Z) (LMGL03050012) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C73H136O8/c1-5-9-13-17-21-25-28-31-33-36-38-42-46-50-56-62-70(74)78-66-69(67-79-71(75)63-57-51-47-43-39-37-34-32-29-26-22-18-14-10-6-2)81-73(77)65-59-53-55-61-68(60-54-49-45-41-24-20-16-12-8-4)80-72(76)64-58-52-48-44-40-35-30-27-23-19-15-11-7-3/h21,25,31,33,68-69H,5-20,22-24,26-30,32,34-67H2,1-4H3/b25-21-,33-31-/t68?,69-/m1/s1 INCHIAUX=SYATUOPFJRSWPF-GEIONRFMSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001MB USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001MB SCANS=1984 81.06976 155355.0 83.08555 67931.0 91.05369 16890.0 93.06937 39324.0 95.08537 159077.0 97.06445 18297.0 97.10118 77032.0 97.10784 20525.0 99.0799 15194.0 107.08479 36509.0 109.10091 158323.0 111.08015 28862.0 111.1163 28252.0 113.09534 21142.0 121.10098 165901.0 123.11654 103828.0 125.13204 18810.0 125.85056 13321.0 131.0854 19878.0 133.10074 25376.0 135.11652 144182.0 137.09537 15988.0 137.13232 73457.0 147.11623 49859.0 149.13274 112954.0 150.12404 46622.0 150.63499 23569.0 151.11177 18227.0 151.14807 82318.0 153.12666 17277.0 161.13171 41244.0 163.14764 92163.0 165.16295 61954.0 175.14726 45734.0 177.16269 41547.0 179.17805 25201.0 180.41115 19215.0 182.97604 14329.0 189.16269 20262.0 191.17876 22663.0 201.16194 18977.0 217.88504 25068.0 221.22513 22983.0 243.21031 80574.0 244.82449 14348.0 245.22607 206660.0 247.24176 256080.0 249.25618 18095.0 257.24631 25281.0 259.24014 15054.0 261.22092 196831.0 263.23639 416105.0 265.25223 565295.0 275.23395 20480.0 275.67551 15584.0 289.25241 19521.0 317.24973 72985.0 319.26218 128571.0 335.25882 69635.0 337.27322 743989.0 339.28918 445451.0 354.69662 15377.0 387.35864 16204.0 477.39435 18716.0 501.39746 17705.0 505.43314 16588.0 507.45801 19728.0 509.46936 19855.0 525.4646 155312.0 527.48132 44417.0 543.4762 129763.0 545.49255 20426.0 575.50281 200751.0 577.51556 98077.0 585.48297 17962.0 597.48395 27334.0 599.50305 7390500.0 601.51862 10231186.0 603.5354 437150.0 605.53845 18383.0 615.50275 41788.0 617.51251 305884.0 769.6391 26292.0 783.66644 41595.0 797.68573 28084.0 857.75391 137628.0 863.74744 302963.0 881.758 1888454.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MC PEPMASS=1105.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 16:0;16O(FA 18:1(9Z))/16:0/16:0 (LMGL03050013) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C69H130O8/c1-4-7-10-13-16-19-22-25-26-30-34-38-43-48-53-58-66(70)74-62-57-52-47-42-37-32-27-31-35-40-45-50-55-60-68(72)76-64-65(77-69(73)61-56-51-46-41-36-29-24-21-18-15-12-9-6-3)63-75-67(71)59-54-49-44-39-33-28-23-20-17-14-11-8-5-2/h25-26,65H,4-24,27-64H2,1-3H3/b26-25-/t65-/m0/s1 INCHIAUX=HTMYLXBBPDXWDK-FDQSSNEDSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001MC USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001MC SCANS=1985 81.06952 13239.0 83.08512 10160.0 83.6141 5511.0 84.61388 5792.0 95.08482 16395.0 97.10077 11319.0 109.10075 17489.0 118.17697 5440.0 123.11666 11169.0 128.52614 5356.0 135.11617 6239.0 137.13243 8301.0 186.4248 5669.0 186.70273 6260.0 212.20987 6418.0 217.61624 14256.0 237.21886 7078.0 239.23602 32583.0 247.24117 10558.0 255.23079 10433.0 258.24301 6415.0 265.25226 46171.0 313.27301 9251.0 501.46594 54170.0 519.47717 149186.0 549.48901 51856.0 551.50342 1561358.0 570.2619 7078.0 575.49829 29806.0 577.51855 24004.0 831.7428 1652015.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MD PEPMASS=1107.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;7O(FA 16:0)/16:0/16:0 (LMGL03050015) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C69H132O8/c1-5-9-13-17-21-25-28-31-34-38-42-46-52-58-66(70)74-62-65(77-69(73)61-54-48-44-40-36-33-30-27-23-19-15-11-7-3)63-75-67(71)59-55-49-51-57-64(56-50-45-41-37-24-20-16-12-8-4)76-68(72)60-53-47-43-39-35-32-29-26-22-18-14-10-6-2/h64-65H,5-63H2,1-4H3/t64?,65-/m0/s1 INCHIAUX=IBCJEKKDBOWKBK-MZOVCEAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001MD USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001MD SCANS=1986 81.06967 53678.0 83.08542 52796.0 85.10104 46059.0 95.0854 103748.0 97.10105 39609.0 97.10911 113918.0 106.43552 31024.0 109.10085 92890.0 113.89005 34815.0 121.10098 40907.0 123.11677 78410.0 133.01013 32166.0 134.77992 34243.0 134.78928 33670.0 135.11705 44857.0 137.13263 43925.0 141.06905 153920.0 167.0515 35844.0 184.20016 31398.0 197.10303 42496.0 218.02634 68722.0 232.90112 38494.0 239.23662 425338.0 247.24197 97246.0 257.24814 119112.0 265.25281 392617.0 273.20325 35075.0 282.34927 32203.0 313.27341 1002532.0 339.28989 41308.0 483.19595 47970.0 504.51172 46308.0 527.20612 66246.0 551.50336 22812980.0 552.50079 38675.0 577.5188 18617904.0 578.5202 46454.0 695.21729 40546.0 782.42767 57699.0 833.76111 411914.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001ME PEPMASS=1107.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:0;9O(FA 16:0)/16:0/16:0 (LMGL03050016) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C69H132O8/c1-5-9-13-17-21-24-27-30-33-36-40-46-52-58-66(70)74-62-65(77-69(73)61-55-48-42-38-35-32-29-26-23-19-15-11-7-3)63-75-67(71)59-53-49-43-45-51-57-64(56-50-44-39-20-16-12-8-4)76-68(72)60-54-47-41-37-34-31-28-25-22-18-14-10-6-2/h64-65H,5-63H2,1-4H3/t64?,65-/m0/s1 INCHIAUX=MCINZHBIKJPDJR-MZOVCEAQSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001ME USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001ME SCANS=1987 81.0699 32537.0 83.08562 42756.0 85.10126 20926.0 91.77243 8801.0 95.08559 64511.0 97.10136 38203.0 97.11861 17809.0 109.10126 52979.0 111.11689 24083.0 121.1012 17039.0 123.11703 32253.0 125.13275 13453.0 135.1167 15326.0 137.13278 18133.0 141.06947 19792.0 147.83595 7714.0 149.13277 13364.0 151.14784 17061.0 160.89548 8819.0 179.17874 7504.0 217.63069 11658.0 221.22784 13932.0 239.23679 250103.0 247.24203 52341.0 257.24695 114587.0 265.25247 183539.0 295.99377 8210.0 313.27328 232999.0 313.30737 14763.0 330.10458 9969.0 339.28903 16925.0 406.77008 7655.0 486.11002 9931.0 503.48337 11033.0 551.50354 12288096.0 552.50635 33050.0 577.51898 14498143.0 578.51978 47003.0 628.16858 9946.0 675.42566 9768.0 815.74725 32753.0 833.75739 271083.0 859.65076 9053.0 881.38928 9476.0 899.90692 10282.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MF PEPMASS=1131.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:1(12Z);10O(FA 18:1(9Z))/16:0/16:0 (LMGL03050021) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\CC(CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC INCHI=InChI=1S/C71H132O8/c1-5-9-13-17-21-24-27-30-31-34-37-39-42-50-56-62-70(74)78-66(58-52-46-20-16-12-8-4)59-53-47-44-45-49-55-61-69(73)77-65-67(79-71(75)63-57-51-43-40-36-33-29-26-23-19-15-11-7-3)64-76-68(72)60-54-48-41-38-35-32-28-25-22-18-14-10-6-2/h30-31,46,52,66-67H,5-29,32-45,47-51,53-65H2,1-4H3/b31-30-,52-46-/t66?,67-/m0/s1 INCHIAUX=CISKATPFQGAVMW-RENRYCPPSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001MF USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001MF SCANS=1988 81.06989 64949.0 83.08565 44319.0 95.08553 98997.0 97.10118 42571.0 97.11729 59433.0 109.10099 91135.0 111.11691 13886.0 120.57648 13906.0 121.10153 19874.0 123.11694 51731.0 125.13215 19494.0 135.11688 33950.0 137.13275 26167.0 140.82571 68236.0 147.11606 13916.0 149.13231 22553.0 151.14786 26493.0 161.13263 17539.0 163.14815 28121.0 165.16315 20117.0 175.14842 20891.0 210.73158 14584.0 216.25302 14376.0 217.65176 33131.0 221.22678 24007.0 239.23679 200391.0 245.22702 145975.0 263.23645 432676.0 265.25076 16325.0 301.25314 13650.0 304.23401 17196.0 313.27316 417057.0 319.26254 114429.0 409.17694 14208.0 528.9729 19014.0 551.50323 8481732.0 575.50299 9970330.0 576.50433 25180.0 577.51794 112230.0 601.51599 83550.0 776.98993 16074.0 813.72888 80563.0 831.74286 70268.0 857.76648 74465.0 1084.56995 16329.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MG PEPMASS=1155.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 18:2(9Z,12Z)/18:0;9O(FA 16:0)/18:2(9Z,12Z) (LMGL03050017) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C73H136O8/c1-5-9-13-17-21-24-27-30-32-35-37-40-44-50-56-62-70(74)78-66-69(67-79-71(75)63-57-51-45-41-38-36-33-31-28-25-22-18-14-10-6-2)81-73(77)65-59-53-47-49-55-61-68(60-54-48-43-20-16-12-8-4)80-72(76)64-58-52-46-42-39-34-29-26-23-19-15-11-7-3/h21,24,30,32,68-69H,5-20,22-23,25-29,31,33-67H2,1-4H3/b24-21-,32-30-/t68?,69-/m1/s1 INCHIAUX=MAUVRMLUYILUNI-YRUHAUCBSA-N PUBMED=N/A SUBMITUSER=N/A LIBRARYQUALITY=4 SPECTRUMID=GNPS2LIB000000001MG USI=mzspec:GNPS:GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB:accession:GNPS2LIB000000001MG SCANS=1989 81.06987 76470.0 83.08538 48993.0 85.10117 14199.0 93.06976 33452.0 94.04986 10500.0 95.08544 116325.0 96.90104 10746.0 97.10107 43916.0 97.11783 21260.0 99.08038 13994.0 107.08561 18833.0 109.10133 65352.0 121.10097 84375.0 123.1167 66173.0 125.09617 12458.0 133.10146 19718.0 135.11711 71107.0 137.13257 38723.0 141.12772 15305.0 147.11658 17088.0 148.94481 12444.0 149.1326 60768.0 150.12434 38303.0 150.63553 16539.0 151.14816 40313.0 154.83612 11446.0 161.13231 26924.0 163.14786 48244.0 165.16347 30611.0 175.14792 23617.0 177.1635 23892.0 179.17944 20165.0 180.41153 18578.0 187.14893 12651.0 189.16473 17866.0 201.16222 16492.0 217.88879 18015.0 217.90651 14855.0 221.22585 16373.0 223.31616 11798.0 243.21077 60965.0 245.22591 124509.0 245.67657 11472.0 247.2421 52800.0 257.24738 41522.0 261.2207 181236.0 263.23672 261093.0 265.2522 214519.0 266.95319 12339.0 289.25433 14520.0 317.24689 45940.0 317.28284 16267.0 319.26263 77402.0 323.97086 13205.0 337.27325 160356.0 339.28906 308791.0 487.3768 14711.0 507.46176 20944.0 508.04346 14842.0 525.46649 115098.0 527.48016 30589.0 543.47778 99076.0 545.48889 16844.0 575.50482 129761.0 577.52045 89959.0 599.50323 3377967.0 601.51886 7131156.0 603.43774 18088.0 603.53522 353467.0 615.50122 46077.0 617.51556 81552.0 627.52295 14599.0 674.97125 14243.0 739.64612 14165.0 769.64276 39600.0 777.30389 14751.0 783.66962 27155.0 797.67358 19130.0 857.75836 83336.0 863.74823 191331.0 881.75812 1574703.0 934.60754 13307.0 1114.30017 14588.0 END IONS BEGIN IONS TITLE=GNPS2LIB000000001MH PEPMASS=1105.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=20% SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=standard_spectra_scans_output.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-LIPID-MAPS-STANDARDS-SPECTRA-DB NAME=TG 16:0;9O(FA 18:1(9Z))/16:0/16:0 (LMGL03050020) [M+NH3+H]+ PI=Laboratory of Metabolism of Bioactive Lipids DATACOLLECTOR=LIPID MAPS SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C69H130O8/c1-5-9-13-17-20-23-26-29-30-33-36-38-41-47-54-60-68(72)76-64(56-50-44-16-12-8-4)57-51-45-43-49-53-59-67(71)75-63-65(77-69(73)61-55-48-42-39-35-32-28-25-22-19-15-11-7-3)62-74-66(70)58-52-46-40-37-34-31-27-24-21-18-14-10-6-2/h29-30,64-65H,5-28,31-63H2,1-4H3/b30-29-/t64?,65-/m0/s1 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