ACCESSION: MSBNK-RIKEN_IMS-LQA00115
RECORD_TITLE: PC(18:0/12-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$NAME: PC(18:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h9,11,23-24,26-28,31-32,36,43-44,48H,6-8,10,12-22,25,29-30,33-35,37-42H2,1-5H3/b11-9-,26-23-,28-24-,31-27-,36-32+
CH$LINK: INCHIKEY NJGWCAJCUAHZJG-PSKNWAQOSA-N
CH$LINK: PUBCHEM CID:134752502

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$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0011000090-81cb4a1ce5ce270491ae
PK$NUM_PEAK: 415
PK$PEAK: m/z int. rel.int.
  78.95899 51 33
  109.1115 20 13
  152.9923 20 13
  152.9958 41 27
  163.1144 20 13
  168.0382 41 27
  168.04 20 13
  168.0418 20 13
  168.0455 20 13
  168.0473 31 20
  179.0971 20 13
  179.099 31 20
  179.1009 20 13
  179.1028 153 100
  179.1047 122 80
  179.1066 61 40
  179.1084 41 27
  179.1122 51 33
  179.1141 31 20
  179.1236 20 13
  201.162 31 20
  201.164 20 13
  207.1069 20 13
  208.103 41 27
  208.1071 31 20
  208.1091 20 13
  208.1132 31 20
  208.1152 51 33
  208.1213 20 13
  216.5299 20 13
  223.0014 20 13
  223.0035 20 13
  223.0056 20 13
  224.0625 20 13
  224.0646 20 13
  224.0752 20 13
  224.0773 20 13
  241.0013 51 33
  241.0035 41 27
  241.0057 82 54
  241.0078 71 47
  241.01 102 67
  241.0122 112 73
  241.0144 82 54
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  241.0188 20 13
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  255.2013 20 13
  255.2035 51 33
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  255.208 71 47
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  257.2339 20 13
  259.0271 20 13
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  283.2488 93 61
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//