MassBank Record: MSBNK-RIKEN_IMS-LQA00360
ACCESSION: MSBNK-RIKEN_IMS-LQA00360
RECORD_TITLE: PI(18:1/15-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$NAME: PI(18:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H81O14P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C47H81O14P/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/h12-13,15-16,21-22,24-25,29,33,38-39,42-48,51-55H,3-11,14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H,56,57)/b13-12-,16-15-,24-21-,25-22-,33-29+
CH$LINK: INCHIKEY
MMBWMJLBWJGNMA-IKMMEEQVSA-N
CH$LINK: PUBCHEM
CID:134749944
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 899.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0010000090-c160f1f1ef94c8398280
PK$NUM_PEAK: 687
PK$PEAK: m/z int. rel.int.
78.95539 10 1
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78.95915 61 7
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//
