MassBank Record: MSBNK-RIKEN_IMS-LQA00150
ACCESSION: MSBNK-RIKEN_IMS-LQA00150
RECORD_TITLE: PC(18:1e/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$NAME: PC(18:1e/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H82NO8P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-26-23-20-19-22-25-28-32-36-45-44(55-45)35-31-9-7-2/h9,19,22-23,26,28,31-32,34,39,43-45H,6-8,10-18,20-21,24-25,27,29-30,33,35-38,40-42H2,1-5H3/b22-19-,26-23-,31-9-,32-28-,39-34-
CH$LINK: INCHIKEY
KEYWNLWTPIAJKO-JNRCOEMMSA-N
CH$LINK: PUBCHEM
CID:134743506
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 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0006-0011100900-f76cef43d6c24cd710b3
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
163.1474 20 15
175.1467 20 15
175.1486 20 15
175.1561 20 15
189.1346 20 15
193.1158 20 15
201.1645 20 15
203.1405 20 15
203.1445 20 15
203.1486 20 15
207.1175 20 15
207.1236 20 15
207.1276 41 30
207.1297 61 45
207.1317 51 37
207.1337 82 60
207.1358 133 97
207.1378 143 105
207.1398 112 82
207.1418 122 89
207.1439 71 52
207.1459 41 30
207.1479 41 30
207.15 41 30
207.152 31 23
219.1292 41 30
219.1313 31 23
219.1334 41 30
219.1355 31 23
219.1376 51 37
219.1397 51 37
219.1418 51 37
219.1439 51 37
219.146 41 30
219.1501 20 15
219.1543 31 23
221.1641 20 15
235.1347 31 23
235.1369 20 15
247.1295 20 15
247.1362 31 23
247.1429 20 15
248.1287 20 15
248.1354 41 30
248.1376 51 37
248.1398 41 30
248.142 51 37
248.1443 61 45
248.1465 61 45
248.1487 20 15
248.1598 20 15
255.1972 20 15
255.2017 41 30
255.204 31 23
255.2062 31 23
255.2085 61 45
255.2107 41 30
255.213 51 37
255.2153 31 23
255.2175 51 37
255.2198 20 15
255.222 41 30
273.2188 20 15
273.2212 31 23
273.2352 31 23
299.1852 20 15
299.1876 51 37
299.19 51 37
299.1925 61 45
299.1974 51 37
299.1998 31 23
299.2022 31 23
299.2047 31 23
299.2071 113 83
299.212 21 15
299.2169 20 15
314.2402 21 15
315.2164 21 15
316.2117 21 15
317.1834 31 23
317.1859 31 23
317.1884 73 53
317.191 32 23
317.1935 116 85
317.196 116 85
317.1985 178 130
317.201 170 124
317.2035 361 264
317.2061 276 202
317.2086 349 255
317.2111 401 293
317.2136 486 355
317.2161 285 208
317.2186 295 216
317.2211 221 162
317.2236 190 139
317.2261 126 92
317.2287 96 70
317.2312 42 31
317.2337 42 31
317.2362 11 8
317.2387 32 23
317.2412 20 15
317.2437 21 15
318.2145 21 15
343.2255 20 15
403.2473 20 15
403.2615 41 30
403.2643 20 15
403.27 31 23
403.2757 31 23
474.3177 31 23
474.3208 61 45
474.3239 20 15
474.3269 61 45
474.33 61 45
474.3331 61 45
474.3361 20 15
474.3392 113 83
474.3423 41 30
474.3453 61 45
474.3484 20 15
474.3515 20 15
474.3638 20 15
474.3669 20 15
492.3175 41 30
492.3206 31 23
492.3237 31 23
492.3269 72 53
492.33 206 151
492.3331 144 105
492.3362 175 128
492.3394 175 128
492.3425 205 150
492.3456 93 68
492.3488 206 151
492.3519 145 106
492.355 155 113
492.3582 175 128
492.3613 123 90
492.3644 92 67
492.3676 51 37
492.3707 92 67
492.3738 41 30
492.377 31 23
492.3832 11 8
492.3895 20 15
492.3989 31 23
790.0603 31 23
791.576 22 16
792.4655 21 15
792.4814 32 23
792.4854 31 23
792.4893 22 16
792.4933 22 16
792.4973 67 49
792.5012 110 80
792.5052 147 108
792.5092 193 141
792.5131 257 188
792.5171 283 207
792.5211 299 219
792.5251 514 376
792.5291 685 501
792.533 720 527
792.537 887 649
792.541 809 592
792.5449 943 690
792.5489 975 713
792.5529 1044 764
792.5568 1051 769
792.5608 1210 885
792.5648 1329 972
792.5688 1366 999
792.5728 1106 809
792.5767 933 682
792.5807 900 658
792.5847 859 628
792.5886 540 395
792.5926 580 424
792.5966 436 319
792.6005 343 251
792.6045 416 304
792.6085 223 163
792.6125 143 105
792.6165 35 26
792.6204 130 95
792.6244 46 34
792.6284 34 25
792.6323 46 34
792.6363 22 16
792.6403 12 9
792.6442 12 9
792.6522 12 9
792.819 12 9
792.8746 12 9
793.1885 20 15
793.5145 20 15
793.5184 31 23
793.5224 20 15
793.5422 51 37
793.5463 41 30
793.5502 20 15
793.5542 61 45
793.5582 71 52
793.5621 41 30
793.5661 31 23
793.574 20 15
793.578 31 23
793.582 41 30
793.586 20 15
793.5939 51 37
793.5979 20 15
793.6019 20 15
793.6058 20 15
807.5106 41 30
807.5186 51 37
807.5306 41 30
807.5427 31 23
807.5547 20 15
808.5454 20 15
808.5494 20 15
866.4747 20 15
866.483 20 15
866.5163 20 15
866.5204 20 15
866.5287 41 30
866.537 41 30
866.5412 20 15
866.5453 41 30
866.5495 20 15
866.5536 31 23
866.5578 20 15
866.562 31 23
866.5661 51 37
866.5703 82 60
866.5744 92 67
866.5786 92 67
866.5827 143 105
866.5869 92 67
866.591 133 97
866.5952 133 97
866.5994 112 82
866.6035 82 60
866.6077 153 112
866.616 61 45
866.6201 61 45
866.6243 31 23
866.6284 41 30
866.6326 20 15
866.6367 20 15
866.6409 31 23
866.645 31 23
866.6533 20 15
867.5425 20 15
867.5466 20 15
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