MassBank Record: MSBNK-RIKEN_IMS-LQA00346
ACCESSION: MSBNK-RIKEN_IMS-LQA00346
RECORD_TITLE: PI(18:0/18-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$NAME: PI(18:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C47H83O14P
CH$EXACT_MASS: 902.552047
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C47H83O14P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-40(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)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-38(48)4-2/h14-15,17-18,23-24,26-27,38-39,42-48,51-55H,3-13,16,19-22,25,28-37H2,1-2H3,(H,56,57)/b17-14-,18-15-,26-23-,27-24-
CH$LINK: INCHIKEY
LRVSNJMJQOOKIU-ULZSGHTGSA-N
CH$LINK: PUBCHEM
CID:134747767
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-da6ef26dd4951a556fc9
PK$NUM_PEAK: 1267
PK$PEAK: m/z int. rel.int.
71.05764 20 1
77.78715 21 1
78.72452 21 1
78.95379 21 1
78.95504 11 0
78.9563 63 3
78.95755 104 4
78.9588 269 11
78.96006 53 2
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78.96257 229 9
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78.96633 83 3
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96.96954 71 3
96.97093 82 3
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107.0824 31 1
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109.1053 20 1
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121.1041 31 1
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134.983 20 1
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//
