ACCESSION: MSBNK-RIKEN_IMS-LQA00008
RECORD_TITLE: PC(14:0/14,15-EpETE); 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$NAME: PC(14:0/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 768.028
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-11-12-13-14-18-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-16-15-17-20-23-27-31-40-39(52-40)30-26-9-7-2/h9,15,17,19,22-23,26-27,38-40H,6-8,10-14,16,18,20-21,24-25,28-37H2,1-5H3/b17-15-,22-19-,26-9-,27-23-
CH$LINK: INCHIKEY FHYDYOIUKNHLFK-XZHSAISMSA-N
CH$LINK: PUBCHEM CID:134729572

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0041000900-436ed07f2c8655b9d887
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  163.1492 10 27
  168.0552 10 27
  175.145 10 27
  175.1524 10 27
  191.1055 10 27
  207.1237 10 27
  207.1258 10 27
  207.1278 15 40
  207.1298 10 27
  207.1319 20 54
  207.1339 25 67
  207.138 20 54
  207.14 36 97
  207.142 46 124
  207.1461 25 67
  207.1481 20 54
  207.1603 10 27
  219.1273 15 40
  219.1315 10 27
  219.1357 15 40
  219.1378 15 40
  219.1399 46 124
  219.142 20 54
  219.1441 10 27
  219.1524 10 27
  221.158 10 27
  224.0653 15 40
  224.0716 15 40
  224.0737 10 27
  224.0801 10 27
  227.1829 10 27
  227.185 10 27
  227.1871 41 110
  227.1893 31 83
  227.1914 56 151
  227.1935 127 342
  227.1956 82 221
  227.1978 153 412
  227.1999 143 385
  227.202 178 479
  227.2041 173 466
  227.2063 107 288
  227.2084 143 385
  227.2105 117 315
  227.2127 51 137
  227.2148 25 67
  227.2169 41 110
  227.219 10 27
  227.2212 15 40
  227.2254 20 54
  227.2318 10 27
  248.129 10 27
  248.1356 25 67
  248.1379 15 40
  248.1401 10 27
  248.1423 25 67
  248.1467 15 40
  248.149 10 27
  255.2043 10 27
  255.2065 20 54
  255.2088 10 27
  255.211 10 27
  255.2133 10 27
  255.2155 20 54
  255.2178 20 54
  255.22 15 40
  255.2268 10 27
  255.2291 15 40
  255.2313 10 27
  255.2381 10 27
  273.2215 10 27
  282.2555 10 27
  299.1904 15 40
  299.1929 25 67
  299.1953 31 83
  299.1978 15 40
  299.2051 15 40
  299.2075 25 67
  299.21 10 27
  299.2124 20 54
  303.2358 10 27
  317.1814 10 27
  317.1914 20 54
  317.1939 15 40
  317.1964 25 67
  317.1989 46 124
  317.2014 46 124
  317.204 61 164
  317.2065 56 151
  317.209 76 205
  317.2115 92 248
  317.214 82 221
  317.2166 112 302
  317.2191 71 191
  317.2216 46 124
  317.2241 46 124
  317.2266 51 137
  317.2291 31 83
  317.2316 20 54
  317.2341 10 27
  317.2417 10 27
  349.2461 10 27
  363.2535 10 27
  434.276 10 27
  434.2819 10 27
  452.2564 10 27
  452.2624 20 54
  452.2654 31 83
  452.2684 25 67
  452.2714 31 83
  452.2744 41 110
  452.2774 20 54
  452.2804 41 110
  452.2834 25 67
  452.2864 36 97
  452.2894 20 54
  452.2924 15 40
  452.2984 25 67
  452.3014 15 40
  452.3194 10 27
  542.2698 10 27
  542.3027 10 27
  752.4011 10 27
  752.4243 15 40
  752.4282 20 54
  752.432 25 67
  752.4359 31 83
  752.4398 56 151
  752.4437 78 210
  752.4475 77 207
  752.4514 62 167
  752.4553 94 253
  752.4591 121 326
  752.463 205 552
  752.4669 211 568
  752.4707 158 425
  752.4746 230 619
  752.4785 275 740
  752.4824 270 727
  752.4862 343 924
  752.4901 264 711
  752.494 266 716
  752.4978 371 999
  752.5017 318 856
  752.5056 296 797
  752.5095 233 627
  752.5133 217 584
  752.5172 265 714
  752.5211 191 514
  752.5249 90 242
  752.5288 94 253
  752.5327 90 242
  752.5366 84 226
  752.5404 63 170
  752.5443 36 97
  752.5482 36 97
  752.552 20 54
  752.5559 15 40
  752.5598 10 27
  752.5753 10 27
  753.4929 10 27
  753.5006 15 40
  753.5123 25 67
  753.5161 10 27
  767.4575 10 27
  826.463 10 27
  826.4955 10 27
  826.5035 10 27
  826.5076 25 67
  826.5117 25 67
  826.5157 25 67
  826.5198 31 83
  826.5239 15 40
  826.5279 31 83
  826.532 31 83
  826.536 31 83
  826.5401 15 40
  826.5441 46 124
  826.5482 10 27
  826.5522 10 27
  826.5563 25 67
  826.5604 15 40
  826.5685 15 40
  826.5725 10 27
  826.5969 10 27
  826.7307 10 27
//