ACCESSION: MSBNK-RIKEN_IMS-LQA00217
RECORD_TITLE: PE(16:1e/17,18-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$NAME: PE(16:1e/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₈P
CH$EXACT_MASS: 738.002
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-29-26-23-20-17-14-12-13-16-19-22-25-28-31-40-39(4-2)50-40/h12,14,16,19-20,23,25,28,30,34,38-40H,3-11,13,15,17-18,21-22,24,26-27,29,31-33,35-37,42H2,1-2H3,(H,44,45)/b14-12-,19-16-,23-20-,28-25-,34-30-
CH$LINK: INCHIKEY XOSRDNIOMKMWNT-UHKSSJJUSA-N
CH$LINK: PUBCHEM CID:134779233

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$SPLASH: splash10-00kr-0176600900-1c0ce4f78c63899784dc
PK$NUM_PEAK: 729
PK$PEAK: m/z int. rel.int.
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//