MassBank Record: MSBNK-RIKEN_IMS-LQA00221
ACCESSION: MSBNK-RIKEN_IMS-LQA00221
RECORD_TITLE: PE(16:1e/20-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$NAME: PE(16:1e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO8P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C41H74NO8P/c1-2-3-4-5-6-7-8-9-17-20-23-26-29-32-36-47-38-40(39-49-51(45,46)48-37-34-42)50-41(44)33-30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-31-35-43/h10,12-13,15-16,19,21,24,32,36,40,43H,2-9,11,14,17-18,20,22-23,25-31,33-35,37-39,42H2,1H3,(H,45,46)/b12-10-,15-13-,19-16-,24-21-,36-32-
CH$LINK: INCHIKEY
MLJLJGSJRTURCA-WDLJJFDPSA-N
CH$LINK: PUBCHEM
CID:134749881
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-0019200300-3bc441d603480bd88535
PK$NUM_PEAK: 961
PK$PEAK: m/z int. rel.int.
78.72455 21 1
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//
