MassBank Record: MSBNK-RIKEN_IMS-LQA00361
ACCESSION: MSBNK-RIKEN_IMS-LQA00361
RECORD_TITLE: PI(18:1/16,17-EpDPE); 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$NAME: PI(18:1/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C49H81O14P
CH$EXACT_MASS: 924.536397
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C49H81O14P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-31-35-42(50)59-37-39(38-60-64(57,58)63-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)36-32-28-25-22-19-16-15-17-20-23-26-30-34-41-40(62-41)33-29-6-4-2/h6,12-13,16-17,19-20,25-26,28-30,39-41,44-49,52-56H,3-5,7-11,14-15,18,21-24,27,31-38H2,1-2H3,(H,57,58)/b13-12-,19-16-,20-17-,28-25-,29-6-,30-26-
CH$LINK: INCHIKEY
FSSKBROLCRDWCZ-YQUQWSCKSA-N
CH$LINK: PUBCHEM
CID:134730735
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 923.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-0010000009-29a5267ec677d749bc80
PK$NUM_PEAK: 695
PK$PEAK: m/z int. rel.int.
78.95671 2 1
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78.95922 9 6
78.96047 8 5
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//
