ACCESSION: MSBNK-RIKEN_IMS-LQA00209
RECORD_TITLE: PE(16:1e/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$NAME: PE(16:1e/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₈P
CH$EXACT_MASS: 738.002
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-28-24-20-18-19-23-27-31-40-39(50-40)30-26-22-10-8-6-4-2/h6,8,18,20,22-23,26-27,29,34,38-40H,3-5,7,9-17,19,21,24-25,28,30-33,35-37,42H2,1-2H3,(H,44,45)/b8-6-,20-18-,26-22-,27-23-,34-29-
CH$LINK: INCHIKEY MANDXRTVOXHWRZ-RKLGUUCLSA-N
CH$LINK: PUBCHEM CID:134748753

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$FOCUSED_ION: PRECURSOR_M/Z 736.4922788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0323400900-9e7aa19b9c4ded5015e4
PK$NUM_PEAK: 376
PK$PEAK: m/z int. rel.int.
  78.95693 31 27
  78.95944 20 18
  78.96069 20 18
  78.96195 41 36
  78.9632 41 36
  78.96446 31 27
  78.96571 20 18
  78.96947 31 27
  95.08979 20 18
  107.086 61 54
  107.0875 20 18
  109.0987 20 18
  109.1031 31 27
  109.1046 20 18
  121.0955 20 18
  133.1019 31 27
  135.1149 20 18
  135.1165 31 27
  135.1182 51 45
  135.1198 20 18
  135.1215 31 27
  135.1231 20 18
  135.128 20 18
  140.0048 31 27
  140.0065 20 18
  140.0082 41 36
  140.0099 71 62
  140.0115 71 62
  140.0132 51 45
  140.0215 31 27
  149.0947 41 36
  149.0981 20 18
  149.0998 20 18
  149.1015 71 62
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  149.1308 20 18
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  151.1103 20 18
  151.1137 20 18
  151.1241 20 18
  153.0888 20 18
  163.1041 20 18
  163.1095 41 36
  163.1149 31 27
  163.1167 31 27
  163.1185 31 27
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  165.1249 20 18
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  166.595 21 18
  167.0706 21 18
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  167.0944 72 63
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  167.0998 199 175
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  167.1035 283 248
  167.1053 316 277
  167.1071 464 407
  167.1089 283 248
  167.1108 284 249
  167.1126 253 222
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  167.1162 126 111
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  167.1217 21 18
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  179.0296 20 18
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  179.1127 164 144
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  179.1165 83 73
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  196.0286 41 36
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  196.0365 82 72
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  201.1685 51 45
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  227.1869 20 18
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  227.1954 51 45
  227.2039 20 18
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  227.2103 41 36
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  227.2145 20 18
  239.222 20 18
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  239.246 51 45
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  255.2039 112 98
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  299.1997 133 117
  299.2022 184 161
  299.2046 71 62
  299.2071 112 98
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  299.2193 20 18
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//