MassBank Record: MSBNK-RIKEN_IMS-LQA00143
ACCESSION: MSBNK-RIKEN_IMS-LQA00143
RECORD_TITLE: PC(18:1/8,9-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$NAME: PC(18:1/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-28-31-35-44-43(56-44)34-30-26-24-22-15-13-11-9-7-2/h9,11,15,18-19,22,26,28,30-31,42-44H,6-8,10,12-14,16-17,20-21,23-25,27,29,32-41H2,1-5H3/b11-9-,19-18-,22-15-,30-26-,31-28-
CH$LINK: INCHIKEY
MELHOQCLLQTHHJ-CLECTJRYSA-N
CH$LINK: PUBCHEM
CID:134749165
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0011000090-a3a7e9b6ceb8e0cd2a07
PK$NUM_PEAK: 1548
PK$PEAK: m/z int. rel.int.
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//
