MassBank Record: MSBNK-RIKEN_IMS-LQA00130
ACCESSION: MSBNK-RIKEN_IMS-LQA00130
RECORD_TITLE: PC(18:1/12-HEPE); 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$NAME: PC(18:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h9,11,17-18,23-24,26-28,31-32,36,43-44,48H,6-8,10,12-16,19-22,25,29-30,33-35,37-42H2,1-5H3/b11-9-,18-17-,26-23-,28-24-,31-27-,36-32+
CH$LINK: INCHIKEY
RBQXRFUMGLEXMW-KFCLTFNGSA-N
CH$LINK: PUBCHEM
CID:134763142
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0022000090-46706c54271256606023
PK$NUM_PEAK: 640
PK$PEAK: m/z int. rel.int.
78.95772 31 5
78.96274 51 9
78.96399 20 3
78.9665 61 10
107.0883 41 7
107.0927 20 3
109.098 41 7
109.0995 41 7
109.101 41 7
109.1025 51 9
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135.1125 20 3
135.1141 41 7
135.1158 31 5
135.1174 82 14
135.119 41 7
135.1207 61 10
135.1223 41 7
135.1256 20 3
135.1272 20 3
137.0976 20 3
137.101 51 9
149.13 20 3
149.1334 20 3
152.9901 20 3
152.9971 41 7
152.9989 20 3
153.0024 20 3
163.1049 31 5
163.1086 31 5
163.1122 31 5
163.114 20 3
163.1158 31 5
163.1176 31 5
163.1194 41 7
168.0322 20 3
168.0358 20 3
168.0377 41 7
168.0395 102 18
168.0413 71 12
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168.045 51 9
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168.0486 31 5
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168.0541 20 3
176.1986 21 4
177.125 21 4
179.0437 21 4
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179.0947 21 4
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179.1173 167 29
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317.2042 1661 286
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317.2092 2468 425
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317.2218 1410 243
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//
