ACCESSION: MSBNK-RIKEN_IMS-LQA00352
RECORD_TITLE: PI(18:0/9-HODE); 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$NAME: PI(18:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₃O₁₄P
CH$EXACT_MASS: 878.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H83O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-24-28-32-38(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)33-29-25-21-23-27-31-36(46)30-26-22-19-10-8-6-4-2/h19,22,26,30,36-37,40-46,49-53H,3-18,20-21,23-25,27-29,31-35H2,1-2H3,(H,54,55)/b22-19-,30-26+
CH$LINK: INCHIKEY INDMOGBRINIYGQ-FHHGPMHOSA-N
CH$LINK: PUBCHEM CID:134738657

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$FOCUSED_ION: PRECURSOR_M/Z 877.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0010000090-28aec89cfa79e54a8990
PK$NUM_PEAK: 397
PK$PEAK: m/z int. rel.int.
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//