ACCESSION: MSBNK-RIKEN_IMS-LQA00020
RECORD_TITLE: PC(14:0/8,9-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$NAME: PC(14:0/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 770.044
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-17-19-21-23-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-24-27-31-40-39(52-40)30-26-22-20-18-15-13-11-9-7-2/h15,18,22,24,26-27,38-40H,6-14,16-17,19-21,23,25,28-37H2,1-5H3/b18-15-,26-22-,27-24-
CH$LINK: INCHIKEY XGKCSASZRMWSBA-WGNUEIFVSA-N
CH$LINK: PUBCHEM CID:134778386

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$FOCUSED_ION: PRECURSOR_M/Z 828.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0ufr-0050000900-34e952550868e26413e3
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  155.0711 10 39
  168.0439 15 58
  224.0712 10 39
  227.1803 15 58
  227.1824 10 39
  227.1845 20 77
  227.1867 41 159
  227.1888 51 197
  227.1909 92 356
  227.1931 148 573
  227.1952 143 554
  227.1973 168 651
  227.1994 148 573
  227.2016 204 790
  227.2037 194 751
  227.2058 173 670
  227.2079 112 434
  227.2101 87 337
  227.2122 66 256
  227.2143 20 77
  227.2164 15 58
  227.2186 31 120
  227.2207 15 58
  253.2151 10 39
  253.2173 15 58
  293.1992 10 39
  293.2137 15 58
  301.2165 15 58
  301.2238 10 39
  319.2043 10 39
  319.2169 25 97
  319.2195 10 39
  319.2245 25 97
  319.227 31 120
  319.2295 46 178
  319.2321 15 58
  319.2346 15 58
  319.2371 10 39
  319.2396 20 77
  319.2421 15 58
  319.2447 10 39
  319.2522 10 39
  452.2676 15 58
  452.2856 15 58
  452.2886 20 77
  526.3016 10 39
  544.2882 10 39
  544.2915 15 58
  544.2981 10 39
  544.3047 15 58
  544.3079 25 97
  544.3112 10 39
  544.3178 10 39
  743.4899 10 39
  754.437 10 39
  754.4486 31 120
  754.4525 15 58
  754.4564 25 97
  754.4603 25 97
  754.4641 25 97
  754.468 72 279
  754.4719 72 279
  754.4758 77 298
  754.4796 118 457
  754.4835 139 538
  754.4874 170 658
  754.4913 159 616
  754.4951 180 697
  754.499 108 418
  754.5029 236 914
  754.5068 165 639
  754.5106 258 999
  754.5145 98 379
  754.5184 159 616
  754.5223 159 616
  754.5261 154 596
  754.53 149 577
  754.5339 92 356
  754.5378 76 294
  754.5416 61 236
  754.5455 61 236
  754.5494 36 139
  754.5533 46 178
  754.5571 15 58
  754.561 10 39
  754.5649 10 39
  754.5688 10 39
  754.5726 15 58
  754.5765 10 39
  755.476 10 39
  755.5109 10 39
  755.5225 10 39
  755.5342 10 39
  828.4749 10 39
  828.4992 20 77
  828.5154 15 58
  828.5236 31 120
  828.5276 25 97
  828.5317 20 77
  828.5358 10 39
  828.5439 15 58
  828.5479 25 97
  828.552 15 58
  828.5561 31 120
  828.5601 10 39
  828.5642 10 39
  828.5682 15 58
  828.5723 10 39
  828.5804 15 58
  828.5886 10 39
  828.5967 10 39
  829.4864 10 39
//