ACCESSION: MSBNK-RIKEN_IMS-LQA00304
RECORD_TITLE: PG(18:1/20-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$NAME: PG(18:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₇O₁₁P
CH$EXACT_MASS: 812.520352
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C44H77O11P/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34-43(48)52-39-42(40-54-56(50,51)53-38-41(47)37-46)55-44(49)35-32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-36-45/h9-10,12-14,17-18,21,23,26,41-42,45-47H,2-8,11,15-16,19-20,22,24-25,27-40H2,1H3,(H,50,51)/b12-10-,13-9-,17-14-,21-18-,26-23-
CH$LINK: INCHIKEY QOUNFTXOPOLMHF-XBTVFBAPSA-N
CH$LINK: PUBCHEM CID:134761676

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$FOCUSED_ION: PRECURSOR_M/Z 811.5130738
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0095000000-7e02e7242979f9a06efd
PK$NUM_PEAK: 369
PK$PEAK: m/z int. rel.int.
  71.00612 6 6
  71.01676 6 6
  78.95323 6 6
  78.95572 12 11
  78.95697 6 6
  78.95822 6 6
  78.96071 6 6
  81.06583 6 6
  81.07088 6 6
  98.88566 6 6
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  99.08241 6 6
  99.08381 6 6
  99.11034 6 6
  99.24722 6 6
  99.25421 6 6
  107.0808 6 6
  107.0837 6 6
  107.0866 6 6
  109.1019 6 6
  109.1033 6 6
  112.4051 6 6
  112.4081 6 6
  135.1112 12 11
  135.1161 6 6
  135.1177 6 6
  137.1304 12 11
  149.1234 6 6
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  149.1302 6 6
  149.1319 12 11
  152.9845 12 11
  152.9863 12 11
  152.988 6 6
  152.9897 24 22
  152.9915 18 17
  152.9932 37 35
  152.9949 24 22
  152.9967 36 34
  152.9984 35 33
  153.0019 6 6
  153.0053 6 6
  153.0088 6 6
  153.014 6 6
  163.0772 6 6
  163.1076 6 6
  165.165 6 6
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  275.2272 30 28
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  275.2435 12 11
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  281.242 785 735
  281.2443 873 817
  281.2467 1067 999
  281.249 857 802
  281.2514 782 732
  281.2537 510 477
  281.2561 341 319
  281.2584 269 252
  281.2608 142 133
  281.2631 51 48
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  281.2773 6 6
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//