ACCESSION: MSBNK-RIKEN_IMS-LQA00261
RECORD_TITLE: PE(18:1/5,6-EET); LC-ESI-QTOF; MS2
DATE: 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: 782.055
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
//