ACCESSION: MSBNK-RIKEN_IMS-LQA00225
RECORD_TITLE: PE(16:1e/8,9-EpETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:1e/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₈P
CH$EXACT_MASS: 738.002
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-25-29-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-28-24-23-27-31-40-39(50-40)30-26-22-20-18-12-10-8-6-4-2/h6,8,12,18,22-23,26-27,29,34,38-40H,3-5,7,9-11,13-17,19-21,24-25,28,30-33,35-37,42H2,1-2H3,(H,44,45)/b8-6-,18-12-,26-22-,27-23-,34-29-
CH$LINK: INCHIKEY CASHXTOLFNNGPJ-SQRODZBVSA-N
CH$LINK: PUBCHEM CID:134723112

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$FOCUSED_ION: PRECURSOR_M/Z 736.4922788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0445700900-eee372baf2c820897431
PK$NUM_PEAK: 728
PK$PEAK: m/z int. rel.int.
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//