MassBank Record: MSBNK-RIKEN_IMS-LQA00214
ACCESSION: MSBNK-RIKEN_IMS-LQA00214
RECORD_TITLE: PE(16:1e/14-HDoHE); 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$NAME: PE(16:1e/14-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 764.04
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-12-13-14-15-18-21-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-20-17-16-19-22-26-30-34-41(45)33-29-25-10-8-6-4-2/h6,8,16-17,22-23,25-27,29-30,32,34,37,41-42,45H,3-5,7,9-15,18-21,24,28,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,17-16-,26-22-,27-23-,29-25-,34-30+,37-32-
CH$LINK: INCHIKEY
QHFOWXSGAYXXMA-UVTNQYBISA-N
CH$LINK: PUBCHEM
CID:134760802
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 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0133300900-9700a17a3300443bc32b
PK$NUM_PEAK: 1154
PK$PEAK: m/z int. rel.int.
78.95452 10 5
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78.95828 20 10
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//
