ACCESSION: MSBNK-RIKEN_IMS-LQA00072
RECORD_TITLE: PC(16:0e/8,9-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$NAME: PC(16:0e/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-17-18-19-20-22-24-28-32-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-31-27-26-30-34-43-42(53-43)33-29-25-23-21-15-13-11-9-7-2/h9,11,15,21,25-26,29-30,41-43H,6-8,10,12-14,16-20,22-24,27-28,31-40H2,1-5H3/b11-9-,21-15-,29-25-,30-26-
CH$LINK: INCHIKEY UWJPWSPGGKENAT-IXXIMWTMSA-N
CH$LINK: PUBCHEM CID:134771916

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$FOCUSED_ION: PRECURSOR_M/Z 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0002200900-207b125356734193c137
PK$NUM_PEAK: 482
PK$PEAK: m/z int. rel.int.
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  78.95906 31 8
  78.96157 20 5
  78.96282 20 5
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  123.0735 20 5
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  123.0782 31 8
  123.0797 61 15
  123.0813 112 28
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  123.0844 82 21
  123.086 41 10
  123.0876 20 5
  123.0938 20 5
  125.0994 20 5
  127.0656 20 5
  127.0687 20 5
  127.0703 41 10
  127.0719 51 13
  127.0735 143 36
  127.0751 92 23
  127.0767 71 18
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  127.0799 51 13
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  127.0831 51 13
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  155.0588 20 5
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//