MassBank Record: MSBNK-RIKEN_IMS-LQA00033
ACCESSION: MSBNK-RIKEN_IMS-LQA00033
RECORD_TITLE: PC(16:0/12-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$NAME: PC(16:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H80NO9P
CH$EXACT_MASS: 797.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h21-22,24-26,29-30,34,41-42,46H,6-20,23,27-28,31-33,35-40H2,1-5H3/b24-21-,26-22-,29-25-,34-30+
CH$LINK: INCHIKEY
YQWFSBLEXGUMGO-AYHQVWNFSA-N
CH$LINK: PUBCHEM
CID:134782300
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 856.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0034100900-f3a7ef6e46c0f2093bed
PK$NUM_PEAK: 1123
PK$PEAK: m/z int. rel.int.
78.95554 31 3
78.95679 31 3
78.95805 20 2
78.9593 31 3
78.96056 51 5
78.96181 51 5
78.96306 31 3
78.96432 31 3
78.96557 20 2
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107.0844 51 5
107.0874 82 9
107.0888 41 4
107.0903 71 7
107.0917 20 2
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108.0605 20 2
111.1135 41 4
125.0002 20 2
135.1115 31 3
135.1131 71 7
135.1148 92 10
135.1164 82 9
135.1181 51 5
135.1197 153 16
135.1213 112 12
135.123 51 5
135.1246 41 4
135.1263 31 3
135.1279 20 2
135.1295 20 2
135.1328 31 3
137.128 20 2
139.108 20 2
139.1096 31 3
139.1113 71 7
139.1129 41 4
139.1146 51 5
139.1179 20 2
139.1279 20 2
151.1448 20 2
151.1466 20 2
151.1483 20 2
151.15 20 2
152.9892 31 3
152.9926 20 2
152.9944 51 5
152.9961 31 3
152.9996 20 2
153.0014 20 2
153.1271 20 2
153.1288 20 2
153.1323 20 2
161.0938 20 2
161.0956 31 3
161.0992 20 2
163.0805 21 2
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163.1076 133 14
163.1094 246 26
163.1112 185 19
163.113 144 15
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163.1166 176 19
163.1184 113 12
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165.094 20 2
167.5195 21 2
168.0312 72 8
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168.0403 216 23
168.0422 134 14
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168.0495 93 10
168.0513 51 5
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179.1012 665 70
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179.1069 1104 116
179.1088 1256 132
179.1107 962 101
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255.2196 852 90
255.2219 1397 147
255.2241 2549 268
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255.2286 3614 380
255.2309 4774 502
255.2332 4589 483
255.2354 5166 544
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255.2399 3669 386
255.2422 2337 246
255.2444 1568 165
255.2467 990 104
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//
