ACCESSION: MSBNK-RIKEN_IMS-LQA00016
RECORD_TITLE: PC(14:0/5,6-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$NAME: PC(14:0/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 770.044
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-30-39-40(52-39)31-29-33-42(45)51-38(37-50-53(46,47)49-35-34-43(3,4)5)36-48-41(44)32-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,38-40H,6-13,15,17-19,22-24,26,28-37H2,1-5H3/b16-14-,21-20-,27-25-
CH$LINK: INCHIKEY JYPNXJQYEXPLII-XIBRFUBPSA-N
CH$LINK: PUBCHEM CID:134742814

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$SPLASH: splash10-0udi-0060000910-e716ab79b2d259e25e52
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  101.0212 20 55
  101.0255 20 55
  168.0403 20 55
  191.1715 20 55
  191.1812 20 55
  191.1832 31 86
  192.1364 20 55
  224.0544 20 55
  224.065 20 55
  227.1826 20 55
  227.1868 82 226
  227.1889 61 168
  227.1911 92 254
  227.1932 112 309
  227.1953 102 281
  227.1974 194 535
  227.1996 286 789
  227.2017 224 618
  227.2038 235 649
  227.2059 173 477
  227.2081 184 508
  227.2102 41 113
  227.2123 61 168
  227.2145 20 55
  227.2166 71 196
  227.2187 51 141
  227.223 20 55
  227.2251 20 55
  228.196 20 55
  231.2133 20 55
  231.2198 20 55
  253.204 41 113
  253.2085 31 86
  253.2108 41 113
  253.213 71 196
  253.2153 82 226
  253.2175 71 196
  253.2197 82 226
  253.222 51 141
  253.2242 71 196
  253.2265 41 113
  253.231 31 86
  255.2377 20 55
  279.2267 20 55
  279.2479 20 55
  281.258 20 55
  293.1874 20 55
  293.1898 31 86
  293.1922 20 55
  293.1947 20 55
  293.1971 41 113
  293.2019 92 254
  293.2043 102 281
  293.2067 102 281
  293.2091 102 281
  293.2116 61 168
  293.214 102 281
  293.2164 112 309
  293.2188 82 226
  293.2212 71 196
  293.2237 71 196
  293.2261 20 55
  293.2285 20 55
  293.2309 20 55
  319.2021 20 55
  319.2122 20 55
  319.2197 20 55
  319.2222 31 86
  319.2248 71 196
  319.2273 31 86
  319.2298 31 86
  319.2323 31 86
  319.2348 41 113
  319.2374 41 113
  319.2399 20 55
  319.255 20 55
  452.2831 20 55
  478.2751 41 113
  478.2782 31 86
  478.2813 51 141
  478.2844 20 55
  478.2875 20 55
  478.2906 102 281
  478.2937 41 113
  478.2968 41 113
  478.3122 20 55
  478.3152 31 86
  478.3214 20 55
  478.3245 20 55
  544.2789 31 86
  544.2987 20 55
  544.3019 20 55
  544.3052 20 55
  544.3118 31 86
  672.9354 20 55
  752.1686 20 55
  753.326 21 58
  754.4418 20 55
  754.4495 31 86
  754.4534 41 113
  754.4573 51 141
  754.4612 41 113
  754.4651 74 204
  754.4689 148 408
  754.4728 106 293
  754.4767 136 375
  754.4805 324 894
  754.4844 211 582
  754.4883 158 436
  754.4922 234 646
  754.496 289 798
  754.4999 349 963
  754.5038 298 822
  754.5077 330 911
  754.5115 265 731
  754.5154 234 646
  754.5193 254 701
  754.5232 362 999
  754.5271 320 883
  754.5309 298 822
  754.5348 256 706
  754.5387 149 411
  754.5425 127 350
  754.5464 137 378
  754.5503 74 204
  754.5542 52 144
  754.5658 42 116
  755.4924 11 30
  755.5079 31 86
  828.48 20 55
  828.5002 20 55
  828.5165 20 55
  828.5206 31 86
  828.5247 41 113
  828.5287 20 55
  828.5328 20 55
  828.5449 92 254
  828.549 31 86
  828.553 31 86
  828.5571 20 55
  828.5612 31 86
  828.5652 51 141
  828.5693 31 86
  828.5734 20 55
  828.5774 20 55
  828.5815 51 141
  828.5896 31 86
  828.5937 31 86
  829.4793 20 55
  829.4955 20 55
  829.4996 31 86
  829.52 20 55
//