ACCESSION: MSBNK-RIKEN_IMS-LQA00275
RECORD_TITLE: PE(18:1e/18-HETE); 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$NAME: PE(18:1e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 767.546502
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-41(45)4-2/h14,16-17,19,23,25-26,28,33,37,41-42,45H,3-13,15,18,20-22,24,27,29-32,34-36,38-40,44H2,1-2H3,(H,47,48)/b17-14-,19-16-,26-23-,28-25-,37-33-
CH$LINK: INCHIKEY ANCAYQLYUYMKFT-GZPCIZTNSA-N
CH$LINK: PUBCHEM CID:134718784

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$FOCUSED_ION: PRECURSOR_M/Z 766.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0029200800-d92d9e594a2ba8f6b6f8
PK$NUM_PEAK: 378
PK$PEAK: m/z int. rel.int.
  78.95416 31 11
  78.95541 20 7
  78.95917 20 7
  78.96168 51 18
  78.96293 31 11
  78.96544 20 7
  78.96669 20 7
  107.0843 20 7
  135.113 20 7
  135.1179 20 7
  135.1195 31 11
  140.0062 20 7
  140.0079 51 18
  140.0095 31 11
  140.0112 71 25
  140.0129 41 14
  140.0146 31 11
  140.0162 31 11
  140.0229 20 7
  163.1434 20 7
  163.1506 31 11
  163.1542 20 7
  169.1192 20 7
  177.0825 20 7
  177.0882 20 7
  177.0919 20 7
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  196.0263 31 11
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  196.0302 20 7
  196.0322 61 22
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  196.0361 82 29
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  196.0401 102 36
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  196.0441 41 14
  196.046 61 22
  196.048 31 11
  196.05 20 7
  207.1395 31 11
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  217.1824 20 7
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  217.1866 112 40
  217.1887 92 33
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  217.2012 133 47
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  319.2218 2191 775
  319.2243 2719 961
  319.2268 2459 869
  319.2293 2826 999
  319.2319 2392 846
  319.2344 1915 677
  319.2369 1674 592
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//