MassBank Record: MSBNK-RIKEN_IMS-LQA00341
ACCESSION: MSBNK-RIKEN_IMS-LQA00341
RECORD_TITLE: PI(18:0/15-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$NAME: PI(18:0/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O14P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C47H83O14P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(49)58-36-39(37-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-31-27-24-21-18-15-16-19-22-25-29-33-38(48)32-28-6-4-2/h15-16,21-22,24-25,29,33,38-39,42-48,51-55H,3-14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H,56,57)/b16-15-,24-21-,25-22-,33-29+
CH$LINK: INCHIKEY
HNBUAJVKBGPCHT-RROHPHJISA-N
CH$LINK: PUBCHEM
CID:134735825
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 901.5447679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0021000009-18a25b022dd4311f4ffe
PK$NUM_PEAK: 1108
PK$PEAK: m/z int. rel.int.
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//
