MassBank Record: MSBNK-RIKEN_IMS-LQA00367
ACCESSION: MSBNK-RIKEN_IMS-LQA00367
RECORD_TITLE: PI(18:1/20-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$NAME: PI(18:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H81O14P
CH$EXACT_MASS: 900.536397
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C47H81O14P/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34-40(49)58-37-39(38-59-62(56,57)61-47-45(54)43(52)42(51)44(53)46(47)55)60-41(50)35-32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-36-48/h9-10,12-14,17-18,21,23,26,39,42-48,51-55H,2-8,11,15-16,19-20,22,24-25,27-38H2,1H3,(H,56,57)/b12-10-,13-9-,17-14-,21-18-,26-23-
CH$LINK: INCHIKEY
KSUJXBNDNJMMKK-XBTVFBAPSA-N
CH$LINK: PUBCHEM
CID:134745007
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: splash10-0002-0011000090-26db6dcf7853db972f5d
PK$NUM_PEAK: 705
PK$PEAK: m/z int. rel.int.
78.95244 10 1
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78.95745 46 5
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//
