MassBank Record: MSBNK-RIKEN_IMS-LQA00358
ACCESSION: MSBNK-RIKEN_IMS-LQA00358
RECORD_TITLE: PI(18:1/14,15-EpETE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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$NAME: PI(18:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H79O14P
CH$EXACT_MASS: 898.520747
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C47H79O14P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(48)57-35-37(36-58-62(55,56)61-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)34-30-26-23-20-17-16-18-21-24-28-32-39-38(60-39)31-27-6-4-2/h6,12-13,16,18,20,23-24,27-28,37-39,42-47,50-54H,3-5,7-11,14-15,17,19,21-22,25-26,29-36H2,1-2H3,(H,55,56)/b13-12-,18-16-,23-20-,27-6-,28-24-
CH$LINK: INCHIKEY
SNHAGAJOXHXJQA-OGWROKBFSA-N
CH$LINK: PUBCHEM
CID:134767263
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 897.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0010000090-8cd1d492e2340c831b22
PK$NUM_PEAK: 1051
PK$PEAK: m/z int. rel.int.
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//
