ACCESSION: MSBNK-RIKEN_IMS-LQA00219
RECORD_TITLE: PE(16:1e/18-HETE); 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$NAME: PE(16:1e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₈P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-6-7-8-9-10-11-16-19-22-25-28-31-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-30-27-24-21-18-15-13-12-14-17-20-23-26-29-32-39(43)4-2/h13-15,17,21,23-24,26,31,35,39-40,43H,3-12,16,18-20,22,25,27-30,32-34,36-38,42H2,1-2H3,(H,45,46)/b15-13-,17-14-,24-21-,26-23-,35-31-
CH$LINK: INCHIKEY JXBHSFQGTHGBOI-XNIUPQLPSA-N
CH$LINK: PUBCHEM CID:134742675

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$FOCUSED_ION: PRECURSOR_M/Z 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0029200700-515bd933163907aa9028
PK$NUM_PEAK: 875
PK$PEAK: m/z int. rel.int.
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//