ACCESSION: MSBNK-RIKEN_IMS-LQA00278
RECORD_TITLE: PE(18:1e/7-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$NAME: PE(18:1e/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 792.094
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-30-32-36-43(47)35-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,26,28,30-32,34-35,39,43-44,47H,3-5,7,9-11,13,15-19,21,23-25,27,29,33,36-38,40-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,22-20-,28-26-,32-30-,35-31+,39-34-
CH$LINK: INCHIKEY UVKKVYLHCNISJD-XRPSOCASSA-N
CH$LINK: PUBCHEM CID:134771798

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$FOCUSED_ION: PRECURSOR_M/Z 790.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0041100900-a305221f822c5ee35592
PK$NUM_PEAK: 429
PK$PEAK: m/z int. rel.int.
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//