ACCESSION: MSBNK-RIKEN_IMS-LQA00151
RECORD_TITLE: PC(18:1e/16,17-EpDPE); 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$NAME: PC(18:1e/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₄NO₈P
CH$EXACT_MASS: 834.175
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C48H84NO8P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-32-36-41-53-43-45(44-55-58(51,52)54-42-40-49(3,4)5)56-48(50)39-35-31-28-25-22-19-18-21-24-27-30-34-38-47-46(57-47)37-33-9-7-2/h9,19,21-22,24,28,30-31,33-34,36,41,45-47H,6-8,10-18,20,23,25-27,29,32,35,37-40,42-44H2,1-5H3/b22-19-,24-21-,31-28-,33-9-,34-30-,41-36-
CH$LINK: INCHIKEY ZWKHVNAACOLZRP-AXHNHLLWSA-N
CH$LINK: PUBCHEM CID:134785812

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$FOCUSED_ION: PRECURSOR_M/Z 892.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0000000090-6c0d9762f0e66c66adaf
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  201.1686 20 77
  233.1485 20 77
  233.1528 20 77
  245.1529 20 77
  247.1696 20 77
  274.1479 20 77
  281.2108 20 77
  281.2463 20 77
  281.2487 20 77
  281.2676 20 77
  303.2281 20 77
  343.2072 20 77
  343.2125 20 77
  343.2177 20 77
  343.2203 51 196
  343.2229 61 234
  343.2255 41 158
  343.2281 20 77
  343.2308 51 196
  343.2334 61 234
  343.236 61 234
  343.2386 20 77
  343.2491 20 77
  492.3237 61 234
  492.33 41 158
  492.3331 41 158
  492.3362 20 77
  492.3394 31 119
  492.3456 31 119
  492.3488 41 158
  492.3519 31 119
  492.355 20 77
  492.3582 31 119
  492.3707 20 77
  512.8612 20 77
  579.2952 21 81
  810.5162 21 81
  810.5806 21 81
  818.5095 20 77
  818.5135 20 77
  818.5176 41 158
  818.5217 31 119
  818.5257 31 119
  818.5297 103 396
  818.5338 82 315
  818.5378 175 672
  818.5419 62 238
  818.5459 83 319
  818.5499 155 596
  818.554 103 396
  818.558 198 761
  818.562 187 719
  818.566 187 719
  818.5701 187 719
  818.5742 208 799
  818.5782 260 999
  818.5822 228 876
  818.5862 145 557
  818.5903 230 884
  818.5943 217 834
  818.5983 113 434
  818.6024 135 519
  818.6064 103 396
  818.6105 62 238
  818.6145 52 200
  818.6185 94 361
  818.6226 31 119
  818.6266 41 158
  818.6307 20 77
  818.6468 20 77
  819.5675 20 77
  819.5917 31 119
  832.5606 20 77
  883.528 20 77
  883.5364 20 77
  883.5532 20 77
  883.5615 20 77
  892.5132 20 77
  892.5596 20 77
  892.5723 61 234
  892.5807 20 77
  892.5849 20 77
  892.5891 20 77
  892.5933 20 77
  892.6018 41 158
  892.606 20 77
  892.6144 61 234
  892.6271 51 196
  892.6313 31 119
  892.6439 20 77
  892.6481 20 77
  892.6566 20 77
  892.6693 31 119
//