ACCESSION: MSBNK-RIKEN_IMS-LQA00254
RECORD_TITLE: PE(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$NAME: PE(18:1/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-23-20-17-16-18-21-24-28-32-41-40(53-41)31-27-6-4-2/h6,12-13,16,18,20,23-24,27-28,39-41H,3-5,7-11,14-15,17,19,21-22,25-26,29-38,44H2,1-2H3,(H,47,48)/b13-12-,18-16-,23-20-,27-6-,28-24-
CH$LINK: INCHIKEY KLLOKQZRHPQBGJ-OGWROKBFSA-N
CH$LINK: PUBCHEM CID:134744223

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0092100700-0196f5140c006ac24956
PK$NUM_PEAK: 345
PK$PEAK: m/z int. rel.int.
  78.95966 20 13
  78.96091 41 26
  78.96342 31 20
  93.07414 31 20
  109.0694 20 13
  111.0827 20 13
  121.0662 20 13
  121.1035 61 39
  121.1112 20 13
  133.1021 20 13
  135.1217 20 13
  140.0034 20 13
  140.0085 20 13
  140.0101 51 33
  140.0118 61 39
  140.0135 51 33
  140.0151 61 39
  140.0168 41 26
  140.0185 41 26
  140.0201 20 13
  147.11 20 13
  147.1151 20 13
  149.138 20 13
  161.1336 20 13
  163.153 20 13
  167.1092 20 13
  175.1433 20 13
  175.1451 41 26
  175.147 71 46
  175.1489 41 26
  175.1507 41 26
  175.1526 51 33
  175.1545 20 13
  175.1582 20 13
  175.162 20 13
  177.0944 20 13
  179.1035 20 13
  181.1297 20 13
  189.164 20 13
  196.0249 41 26
  196.0269 20 13
  196.0309 41 26
  196.0328 41 26
  196.0348 61 39
  196.0368 71 46
  196.0388 71 46
  196.0407 71 46
  196.0427 31 20
  196.0447 51 33
  196.0466 41 26
  196.0486 41 26
  196.0546 20 13
  201.1268 20 13
  201.1588 20 13
  201.1668 20 13
  201.1688 31 20
  203.1388 20 13
  203.1408 20 13
  203.1428 31 20
  203.1468 51 33
  203.1509 20 13
  205.1225 21 14
  205.1245 20 13
  207.1178 20 13
  207.1198 21 14
  207.1239 41 26
  207.1259 82 53
  207.1279 41 26
  207.1299 93 60
  207.132 175 113
  207.134 174 112
  207.136 246 159
  207.1381 256 165
  207.1401 215 139
  207.1421 287 185
  207.1442 194 125
  207.1462 153 99
  207.1482 93 60
  207.1503 41 26
  207.1523 20 13
  207.1543 31 20
  207.1604 20 13
  219.1233 31 20
  219.1274 31 20
  219.1295 41 26
  219.1316 51 33
  219.1337 112 72
  219.1358 102 66
  219.1379 153 99
  219.14 122 79
  219.1421 51 33
  219.1441 92 59
  219.1462 61 39
  219.1483 20 13
  219.1504 51 33
  219.1525 20 13
  219.1546 20 13
  220.15 20 13
  220.1563 20 13
  221.1497 31 20
  221.1539 20 13
  221.156 20 13
  221.1581 31 20
  221.1602 31 20
  221.1623 20 13
  229.1181 20 13
  235.122 20 13
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  235.1307 31 20
  235.1393 20 13
  247.1321 61 39
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  247.1365 20 13
  248.129 71 46
  248.1312 51 33
  248.1335 31 20
  248.1357 61 39
  248.1379 82 53
  248.1401 71 46
  248.1423 143 92
  248.1446 92 59
  248.1468 61 39
  248.149 112 72
  248.1512 31 20
  248.1534 41 26
  248.1557 20 13
  255.1953 31 20
  255.1975 20 13
  255.1998 61 39
  255.202 41 26
  255.2043 20 13
  255.2065 71 46
  255.2088 102 66
  255.211 61 39
  255.2133 82 53
  255.2155 133 86
  255.2178 51 33
  255.22 71 46
  255.2223 20 13
  255.2268 51 33
  255.2291 31 20
  255.2358 20 13
  255.2403 20 13
  269.1761 20 13
  273.2145 31 20
  273.2215 61 39
  273.2261 20 13
  273.2332 20 13
  280.3646 22 14
  280.3788 20 13
  280.4213 20 13
  281.0809 22 14
  281.1992 43 28
  281.2157 20 13
  281.2205 32 21
  281.2228 33 21
  281.2252 46 30
  281.2276 56 36
  281.2299 167 108
  281.2323 268 173
  281.2347 393 253
  281.237 568 366
  281.2394 930 600
  281.2418 1106 713
  281.2441 1549 999
  281.2465 1163 750
  281.2489 1400 903
  281.2512 1485 958
  281.2536 1355 874
  281.256 1170 755
  281.2583 883 569
  281.2607 551 355
  281.2631 459 296
  281.2654 321 207
  281.2678 229 148
  281.2702 162 104
  281.2725 46 30
  281.2749 46 30
  281.2773 58 37
  281.2796 23 15
  281.2867 12 8
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  281.8194 11 7
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  282.2459 12 8
  282.2602 20 13
  289.2077 31 20
  289.2269 20 13
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  299.1732 20 13
  299.183 20 13
  299.1855 20 13
  299.1879 71 46
  299.1903 51 33
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  299.1952 102 66
  299.1977 122 79
  299.2001 143 92
  299.2025 122 79
  299.205 122 79
  299.2074 51 33
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  299.2123 61 39
  299.2172 41 26
  299.2367 21 14
  301.2121 21 14
  315.1866 21 14
  316.2245 42 27
  317.1787 20 13
  317.1837 21 14
  317.1888 125 81
  317.1913 96 62
  317.1938 161 104
  317.1963 169 109
  317.1988 127 82
  317.2013 328 212
  317.2038 515 332
  317.2064 462 298
  317.2089 710 458
  317.2114 538 347
  317.2139 636 410
  317.2164 614 396
  317.2189 583 376
  317.2214 451 291
  317.2239 248 160
  317.2265 215 139
  317.229 161 104
  317.2315 54 35
  317.234 65 42
  317.2365 32 21
  317.239 74 48
  317.2415 11 7
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  339.6097 11 7
  440.2354 20 13
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  460.2939 20 13
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  778.4358 21 14
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  778.4988 1121 723
  778.5027 1311 846
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//