ACCESSION: MSBNK-RIKEN_IMS-LQA00063
RECORD_TITLE: PC(16:0e/18-HEPE); 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$NAME: PC(16:0e/18-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,35,42-43,46H,6-15,19,21-23,25,28,30-31,33-34,36-41H2,1-5H3/b18-16-,20-17-,27-24-,29-26-,35-32+
CH$LINK: INCHIKEY FOYZMHOONRZBQB-MBBPEDFXSA-N
CH$LINK: PUBCHEM CID:134730356

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$SPLASH: splash10-014i-0022100900-b6303573d32fd4ef2030
PK$NUM_PEAK: 386
PK$PEAK: m/z int. rel.int.
  78.95937 20 7
  107.0874 20 7
  109.103 20 7
  133.1035 20 7
  133.1051 20 7
  147.1199 20 7
  161.1297 31 10
  161.1369 31 10
  163.1528 20 7
  163.1546 20 7
  168.0478 20 7
  168.0514 20 7
  173.1284 20 7
  173.1395 20 7
  181.1199 20 7
  181.1237 20 7
  189.1637 20 7
  201.1565 41 13
  201.1625 51 17
  201.1645 51 17
  201.1685 31 10
  201.1725 31 10
  201.1745 20 7
  215.1602 20 7
  215.1664 31 10
  215.1684 20 7
  215.1705 82 27
  215.1726 133 43
  215.1746 82 27
  215.1767 112 36
  215.1788 163 53
  215.1808 235 76
  215.1829 112 36
  215.185 133 43
  215.1871 71 23
  215.1891 51 17
  215.1912 51 17
  215.1933 41 13
  215.1953 20 7
  221.1495 20 7
  251.9865 20 7
  253.2154 20 7
  255.195 20 7
  255.1973 51 17
  255.1995 20 7
  255.2018 143 47
  255.204 173 56
  255.2063 133 43
  255.2085 214 70
  255.2108 245 80
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  255.2153 224 73
  255.2176 204 66
  255.2198 133 43
  255.2221 71 23
  255.2243 102 33
  255.2266 61 20
  255.2288 20 7
  255.2311 20 7
  259.0912 21 7
  259.1479 20 7
  259.1525 41 13
  259.1548 41 13
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  259.1593 104 34
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  259.1638 123 40
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  259.1797 72 23
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  261.1871 31 10
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  317.1936 132 43
  317.1961 150 49
  317.1986 360 117
  317.2011 372 121
  317.2037 683 222
  317.2062 791 257
  317.2087 614 200
  317.2112 713 232
  317.2137 855 278
  317.2162 965 314
  317.2187 710 231
  317.2213 612 199
  317.2238 666 217
  317.2263 361 117
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  327.2509 20 7
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  466.3315 415 135
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  466.3376 221 72
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//