MassBank Record: MSBNK-RIKEN_IMS-LQA00261
ACCESSION: MSBNK-RIKEN_IMS-LQA00261
RECORD_TITLE: PE(18:1/5,6-EET); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids
CH$NAME: PE(18:1/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO9P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-32-41-40(53-41)31-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,17-18,20,22,26,28,39-41H,3-11,13,15-16,19,21,23-25,27,29-38,44H2,1-2H3,(H,47,48)/b14-12-,18-17-,22-20-,28-26-
CH$LINK: INCHIKEY
UPEDVDYCQKSZMJ-UKHBWALSSA-N
CH$LINK: PUBCHEM
CID:134771135
AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50
MS$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0153100900-3e87db2f3c355cbbf41b
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
83.05442 31 91
115.0354 20 59
137.1347 20 59
191.1718 51 150
191.1737 20 59
191.1756 41 120
191.1776 41 120
191.1796 41 120
191.1835 41 120
191.1854 31 91
191.1873 20 59
191.1932 31 91
203.1869 20 59
253.2088 20 59
253.2268 20 59
257.2347 20 59
281.2277 20 59
281.23 31 91
281.2324 71 209
281.2348 133 391
281.2371 82 241
281.2395 82 241
281.2419 153 450
281.2442 82 241
281.2466 184 541
281.249 112 329
281.2513 143 420
281.2537 122 358
281.256 143 420
281.2584 133 391
281.2608 112 329
281.2632 61 179
281.2655 20 59
281.2703 20 59
281.2726 31 91
301.2049 20 59
301.2294 31 91
319.2075 31 91
319.2126 20 59
319.2151 51 150
319.2176 51 150
319.2202 102 300
319.2227 41 120
319.2252 82 241
319.2277 163 479
319.2302 102 300
319.2327 112 329
319.2353 82 241
319.2378 61 179
319.2403 51 150
319.2428 41 120
319.2454 41 120
319.2479 20 59
319.2554 31 91
478.2696 20 59
478.2727 20 59
478.282 41 120
478.285 20 59
478.2881 20 59
478.2912 71 209
478.2974 31 91
478.3004 41 120
478.3035 20 59
478.3066 20 59
478.3097 41 120
478.3128 71 209
478.3159 41 120
478.3252 20 59
673.5806 21 62
706.5363 20 59
706.5438 20 59
706.5588 20 59
780.4116 21 62
780.4706 31 91
780.4746 51 150
780.4785 31 91
780.4825 82 241
780.4865 31 91
780.4904 31 91
780.4943 41 120
780.4982 186 547
780.5022 135 397
780.5061 124 364
780.5101 186 547
780.514 340 999
780.5179 166 488
780.5219 186 547
780.5258 155 455
780.5298 154 452
780.5338 113 332
780.5377 175 514
780.5416 134 394
780.5455 154 452
780.5495 103 303
780.5535 123 361
780.5574 61 179
780.5613 31 91
780.5692 31 91
780.5731 51 150
781.5037 20 59
781.5432 20 59
//