ACCESSION: MSBNK-RIKEN_IMS-LQA00046
RECORD_TITLE: PC(16:0/5-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$NAME: PC(16:0/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₉P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,30,33,41-42,46H,6-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/b16-14-,22-20-,28-26-,33-30+
CH$LINK: INCHIKEY IVTVKFZMSCWBFZ-KAHVPXRTSA-N
CH$LINK: PUBCHEM CID:134739629

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$FOCUSED_ION: PRECURSOR_M/Z 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0032100960-97981b2c4558c86c845f
PK$NUM_PEAK: 407
PK$PEAK: m/z int. rel.int.
  115.031 20 12
  115.034 31 19
  115.0355 31 19
  115.037 51 31
  115.0386 71 43
  115.0401 143 86
  115.0416 61 37
  115.0431 51 31
  115.0446 82 49
  115.0461 20 12
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  115.0552 20 12
  122.9831 20 12
  152.9962 31 19
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  153.0032 20 12
  168.0367 31 19
  168.0404 20 12
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  168.0459 31 19
  203.1725 31 19
  203.1746 41 25
  203.1766 31 19
  203.1786 20 12
  203.1806 41 25
  203.1826 61 37
  203.1846 41 25
  203.1866 20 12
  222.9911 31 19
  222.9953 31 19
  222.9975 20 12
  222.9996 41 25
  223.0017 41 25
  223.0038 31 19
  223.0059 31 19
  224.0564 20 12
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  224.067 20 12
  224.0691 41 25
  224.0733 20 12
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  224.0818 20 12
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  241.0081 122 74
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  254.4402 21 13
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  255.224 307 185
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  255.233 596 359
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  303.2178 82 49
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  315.0406 20 12
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//