ACCESSION: MSBNK-RIKEN_IMS-LQA00003
RECORD_TITLE: PC(14:0/11,12-EpETE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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$NAME: PC(14:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 767.510117
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-15-16-17-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-18-19-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h9,11,18,21-23,26-27,38-40H,6-8,10,12-17,19-20,24-25,28-37H2,1-5H3/b11-9-,21-18-,26-22-,27-23-
CH$LINK: INCHIKEY TVSGXZSCFNHDAX-PSXGFQQMSA-N
CH$LINK: PUBCHEM CID:134768924

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$SPLASH: splash10-0udi-0021000910-2515fa61bffc376c7739
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  149.0942 7 33
  167.0975 7 33
  167.0994 7 33
  167.1012 17 80
  167.103 14 66
  167.1048 14 66
  167.1067 27 127
  167.1085 31 146
  167.1103 10 47
  167.1121 14 66
  167.1158 7 33
  167.1194 10 47
  168.0437 7 33
  177.0899 7 33
  179.1085 10 47
  179.1104 7 33
  179.1123 10 47
  179.1198 7 33
  195.0949 7 33
  195.1008 7 33
  195.1047 7 33
  207.1049 7 33
  207.1069 10 47
  208.1072 7 33
  208.1092 7 33
  208.1113 10 47
  208.1153 7 33
  227.1866 14 66
  227.1887 24 113
  227.1909 14 66
  227.193 37 174
  227.1951 34 160
  227.1972 61 287
  227.1994 48 226
  227.2015 71 335
  227.2036 31 146
  227.2057 37 174
  227.2079 44 207
  227.21 41 193
  227.2121 31 146
  227.2142 14 66
  227.2164 7 33
  227.2185 7 33
  253.2218 7 33
  255.1992 7 33
  255.2037 7 33
  255.206 10 47
  255.2128 10 47
  255.2173 7 33
  255.2263 10 47
  273.2187 7 33
  299.1973 17 80
  299.1997 14 66
  299.2021 7 33
  299.2046 10 47
  299.207 10 47
  317.1935 17 80
  317.196 17 80
  317.1985 17 80
  317.201 17 80
  317.2035 24 113
  317.206 20 94
  317.2085 31 146
  317.211 48 226
  317.2136 44 207
  317.2161 51 240
  317.2186 37 174
  317.2211 37 174
  317.2236 24 113
  317.2261 20 94
  317.2286 10 47
  317.2311 17 80
  317.2387 7 33
  363.2477 7 33
  434.2639 7 33
  452.2591 10 47
  452.2621 17 80
  452.2651 10 47
  452.2681 20 94
  452.2711 7 33
  452.2741 27 127
  452.2771 24 113
  452.2801 17 80
  452.2831 17 80
  452.2861 27 127
  452.2891 7 33
  452.2921 10 47
  452.2951 14 66
  452.2981 14 66
  452.3101 7 33
  492.3275 7 33
  739.4916 7 33
  750.1311 7 33
  752.4167 7 33
  752.4244 7 33
  752.4283 10 47
  752.4322 7 33
  752.4361 10 47
  752.4399 14 66
  752.4438 20 94
  752.4477 10 47
  752.4515 44 207
  752.4554 54 254
  752.4593 68 320
  752.4631 72 339
  752.467 89 419
  752.4709 126 594
  752.4748 126 594
  752.4786 157 740
  752.4825 126 594
  752.4864 212 999
  752.4902 188 886
  752.4941 185 872
  752.498 205 966
  752.5019 178 839
  752.5057 133 627
  752.5096 140 660
  752.5135 133 627
  752.5173 95 448
  752.5212 82 386
  752.5251 92 434
  752.5289 44 207
  752.5328 71 335
  752.5367 34 160
  752.5406 34 160
  752.5444 14 66
  752.5483 20 94
  752.5522 7 33
  752.556 14 66
  752.5599 10 47
  826.4836 10 47
  826.4877 7 33
  826.4917 7 33
  826.4998 20 94
  826.5039 10 47
  826.5079 14 66
  826.512 7 33
  826.5161 27 127
  826.5201 17 80
  826.5242 27 127
  826.5282 20 94
  826.5323 10 47
  826.5363 17 80
  826.5404 17 80
  826.5444 7 33
  826.5485 20 94
  826.5526 20 94
  826.5566 24 113
  826.5607 10 47
  826.5647 17 80
  826.5688 14 66
  826.5728 17 80
  826.5769 10 47
  826.585 10 47
  826.5972 10 47
//