ACCESSION: MSBNK-RIKEN_IMS-LQA00147
RECORD_TITLE: PC(18:1e/11,12-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$NAME: PC(18:1e/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 808.137
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-25-23-24-28-32-36-45-44(55-45)35-31-27-13-11-9-7-2/h9,11,23,25,27-28,31-32,34,39,43-45H,6-8,10,12-22,24,26,29-30,33,35-38,40-42H2,1-5H3/b11-9-,25-23-,31-27-,32-28-,39-34-
CH$LINK: INCHIKEY QJHQBRAKKPPNBR-JFFPHXFDSA-N
CH$LINK: PUBCHEM CID:134761058

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0001100900-24088402f71323030a73
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  149.0926 20 38
  167.0977 31 59
  167.1014 31 59
  167.1032 61 116
  167.105 20 38
  167.1068 82 156
  167.1087 51 97
  167.1105 51 97
  167.1123 41 78
  167.1141 31 59
  167.1178 20 38
  179.1011 20 38
  179.103 31 59
  179.1048 31 59
  179.1067 31 59
  195.093 20 38
  195.095 20 38
  195.0989 31 59
  195.1068 20 38
  201.1642 20 38
  207.101 20 38
  208.0992 20 38
  208.1093 20 38
  208.1114 61 116
  208.1134 20 38
  255.2015 31 59
  255.206 41 78
  255.2083 20 38
  255.2105 51 97
  255.2128 31 59
  255.2173 61 116
  255.2218 20 38
  299.1947 20 38
  299.1972 20 38
  299.1996 20 38
  299.2045 20 38
  299.2143 31 59
  317.1883 20 38
  317.1908 20 38
  317.1933 41 78
  317.1959 71 135
  317.1984 71 135
  317.2009 112 213
  317.2034 31 59
  317.2059 143 272
  317.2084 51 97
  317.2109 112 213
  317.2134 163 310
  317.2159 163 310
  317.2184 112 213
  317.221 51 97
  317.2235 61 116
  317.226 41 78
  317.2285 41 78
  317.231 31 59
  317.2336 31 59
  421.2777 20 38
  474.327 20 38
  474.3332 31 59
  474.3362 31 59
  474.3393 41 78
  474.3424 41 78
  474.3516 20 38
  474.3546 31 59
  492.3207 31 59
  492.3239 20 38
  492.327 20 38
  492.3301 41 78
  492.3333 41 78
  492.3364 41 78
  492.3395 71 135
  492.3426 61 116
  492.3458 71 135
  492.3489 92 175
  492.352 61 116
  492.3552 122 232
  492.3583 71 135
  492.3614 61 116
  492.3645 51 97
  492.3677 20 38
  492.3708 61 116
  492.3771 20 38
  754.4798 21 40
  792.4781 20 38
  792.4821 21 40
  792.486 31 59
  792.494 52 99
  792.4979 63 120
  792.5019 83 158
  792.5059 32 61
  792.5098 53 101
  792.5138 84 160
  792.5178 95 181
  792.5218 150 285
  792.5258 213 405
  792.5297 182 346
  792.5337 278 529
  792.5377 345 656
  792.5416 343 653
  792.5456 303 577
  792.5496 457 870
  792.5535 380 723
  792.5575 414 788
  792.5615 492 936
  792.5654 349 664
  792.5695 525 999
  792.5734 425 809
  792.5774 327 622
  792.5814 371 706
  792.5853 393 748
  792.5893 327 622
  792.5933 337 641
  792.5972 194 369
  792.6012 153 291
  792.6052 121 230
  792.6091 76 145
  792.6131 75 143
  792.6171 44 84
  792.6211 42 80
  792.629 33 63
  792.6409 21 40
  792.6449 24 46
  793.5469 31 59
  866.488 20 38
  866.4922 20 38
  866.5046 31 59
  866.5171 20 38
  866.5212 20 38
  866.5295 31 59
  866.5337 20 38
  866.5378 20 38
  866.5461 20 38
  866.5544 20 38
  866.5627 41 78
  866.5711 31 59
  866.5753 31 59
  866.5794 31 59
  866.5877 61 116
  866.5919 31 59
  866.596 41 78
  866.6002 51 97
  866.6043 41 78
  866.6085 41 78
  866.6168 61 116
  866.6251 31 59
  866.6417 31 59
  867.5641 31 59
//