MassBank Record: MSBNK-RIKEN_IMS-LQA00317
ACCESSION: MSBNK-RIKEN_IMS-LQA00317
RECORD_TITLE: PI(16:0/18-HETE); 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$NAME: PI(16:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H79O14P
CH$EXACT_MASS: 874.520747
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C45H79O14P/c1-3-5-6-7-8-9-10-13-17-20-23-26-29-32-38(47)56-34-37(35-57-60(54,55)59-45-43(52)41(50)40(49)42(51)44(45)53)58-39(48)33-30-27-24-21-18-15-12-11-14-16-19-22-25-28-31-36(46)4-2/h12,14-16,21-22,24-25,36-37,40-46,49-53H,3-11,13,17-20,23,26-35H2,1-2H3,(H,54,55)/b15-12-,16-14-,24-21-,25-22-
CH$LINK: INCHIKEY
ZBCRSNGZBBAKLV-ZGBBYEKPSA-N
CH$LINK: PUBCHEM
CID:134783418
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 873.5134677
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0011000090-1372402e73883043905b
PK$NUM_PEAK: 712
PK$PEAK: m/z int. rel.int.
78.95487 14 2
78.95612 7 1
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78.95863 24 4
78.95988 27 4
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152.9885 31 5
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//
