ACCESSION: MSBNK-RIKEN_IMS-LQA00150
RECORD_TITLE: PC(18:1e/14,15-EpETE); LC-ESI-QTOF; MS2
DATE: 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: 808.137
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
//