MassBank Record: MSBNK-RIKEN_IMS-LQA00134
ACCESSION: MSBNK-RIKEN_IMS-LQA00134
RECORD_TITLE: PC(18:1/14,15-EpETE); 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$NAME: PC(18:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-26-23-20-19-21-24-27-31-35-44-43(56-44)34-30-9-7-2/h9,15-16,19,21,23,26-27,30-31,42-44H,6-8,10-14,17-18,20,22,24-25,28-29,32-41H2,1-5H3/b16-15-,21-19-,26-23-,30-9-,31-27-
CH$LINK: INCHIKEY
VVWGQSPEHFRORD-RPQFVOMOSA-N
CH$LINK: PUBCHEM
CID:134774535
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-0041000090-c8cf696edaf27d6764e6
PK$NUM_PEAK: 520
PK$PEAK: m/z int. rel.int.
78.95941 20 6
81.06836 20 6
107.086 20 6
107.0918 20 6
111.0809 20 6
111.0869 20 6
121.1063 31 9
137.0984 20 6
139.1164 20 6
147.1285 20 6
149.1325 20 6
152.9893 20 6
163.1473 20 6
163.1509 31 9
163.1545 20 6
168.0331 20 6
168.0349 20 6
168.0368 20 6
168.0404 20 6
168.0423 61 18
168.0441 51 15
168.0459 41 12
168.0477 41 12
168.0496 20 6
175.1411 61 18
175.1429 51 15
175.1448 41 12
175.1467 41 12
175.1485 82 24
175.1504 41 12
175.1523 51 15
177.0884 20 6
179.1089 20 6
189.1267 20 6
189.1326 20 6
189.1345 31 9
189.1423 20 6
191.1111 20 6
193.1176 20 6
193.1255 20 6
193.1294 20 6
201.1604 31 9
201.1644 20 6
201.1664 20 6
203.1143 20 6
203.1304 31 9
203.1384 20 6
203.1425 20 6
203.1465 31 9
203.1485 31 9
203.1505 20 6
205.116 31 9
205.1201 21 6
205.1241 20 6
205.1261 20 6
207.1194 41 12
207.1235 21 6
207.1255 103 30
207.1276 93 27
207.1296 103 30
207.1316 216 62
207.1337 146 42
207.1357 300 87
207.1377 332 96
207.1398 381 110
207.1418 289 83
207.1438 155 45
207.1458 176 51
207.1479 124 36
207.1499 103 30
207.1519 41 12
207.154 51 15
207.156 41 12
208.1462 20 6
219.1229 21 6
219.1271 51 15
219.1292 82 24
219.1313 102 29
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219.1354 92 27
219.1375 122 35
219.1396 122 35
219.1417 184 53
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219.1459 82 24
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281.2319 351 101
281.2343 424 122
281.2367 592 171
281.239 976 282
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281.2461 1284 371
281.2485 1728 499
281.2509 1636 472
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281.2556 1073 310
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281.2603 811 234
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281.2816 35 10
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299.1826 41 12
299.1851 51 15
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299.1924 102 29
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299.2021 122 35
299.2046 173 50
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299.2095 163 47
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299.2314 20 6
316.2191 20 6
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317.1808 63 18
317.1833 22 6
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317.1884 131 38
317.1909 98 28
317.1934 166 48
317.1959 451 130
317.1984 437 126
317.2009 632 182
317.2035 728 210
317.206 1057 305
317.2085 1189 343
317.211 1085 313
317.2135 1284 371
317.216 1251 361
317.2185 1033 298
317.221 798 230
317.2235 550 159
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317.2311 270 78
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//