ACCESSION: MSBNK-RIKEN_IMS-LQA00213
RECORD_TITLE: PE(16:1e/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$NAME: PE(16:1e/14,15-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₂NO₈P
CH$EXACT_MASS: 738.002
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-7-8-9-10-11-12-13-16-19-22-25-29-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-28-24-21-18-15-14-17-20-23-27-31-40-39(50-40)30-26-6-4-2/h6,14,17-18,21,23,26-27,29,34,38-40H,3-5,7-13,15-16,19-20,22,24-25,28,30-33,35-37,42H2,1-2H3,(H,44,45)/b17-14-,21-18-,26-6-,27-23-,34-29-
CH$LINK: INCHIKEY HTRPPHNDLJGZJG-GATDGZIBSA-N
CH$LINK: PUBCHEM CID:134736542

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$FOCUSED_ION: PRECURSOR_M/Z 736.4922788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0043400900-58b1c3b4ee74a7d88330
PK$NUM_PEAK: 312
PK$PEAK: m/z int. rel.int.
  78.95442 20 23
  78.95818 20 23
  78.95944 20 23
  78.96069 20 23
  78.96194 41 46
  78.96696 20 23
  96.9716 31 35
  107.086 20 23
  109.1075 20 23
  109.1105 20 23
  121.0691 20 23
  121.1017 20 23
  121.1156 20 23
  122.0039 20 23
  125.0919 20 23
  135.1165 20 23
  135.1182 41 46
  140.0065 31 35
  140.0099 20 23
  140.0115 20 23
  140.0132 41 46
  140.0149 51 58
  140.0299 20 23
  149.1378 20 23
  163.1492 41 46
  163.151 20 23
  163.1546 20 23
  167.0998 20 23
  175.1187 20 23
  175.1393 20 23
  175.143 20 23
  175.1449 41 46
  175.1467 51 58
  175.1486 61 69
  175.1505 41 46
  175.1523 41 46
  177.1655 20 23
  189.1268 31 35
  189.1287 20 23
  191.1053 20 23
  191.1092 20 23
  193.1216 20 23
  196.0306 51 58
  196.0325 31 35
  196.0365 92 104
  196.0385 71 81
  196.0404 41 46
  196.0424 61 69
  196.0444 51 58
  196.0464 41 46
  196.0483 20 23
  201.1605 31 35
  201.1625 20 23
  201.1685 20 23
  203.1385 20 23
  205.1201 20 23
  205.1242 20 23
  205.1262 20 23
  205.1282 20 23
  205.1302 21 24
  207.1215 20 23
  207.1256 51 58
  207.1276 61 69
  207.1297 92 104
  207.1317 225 255
  207.1337 246 279
  207.1358 216 245
  207.1378 236 268
  207.1398 236 268
  207.1418 174 197
  207.1439 216 245
  207.1459 112 127
  207.1479 82 93
  207.15 31 35
  207.152 51 58
  207.154 20 23
  207.1561 20 23
  219.1272 41 46
  219.1292 102 116
  219.1313 51 58
  219.1334 41 46
  219.1355 102 116
  219.1376 82 93
  219.1397 102 116
  219.1418 71 81
  219.1439 102 116
  219.146 20 23
  219.148 41 46
  219.1522 31 35
  219.1543 41 46
  219.1585 20 23
  220.1371 20 23
  220.1476 20 23
  221.1452 20 23
  221.1473 20 23
  221.1557 31 35
  225.188 31 35
  227.2039 31 35
  227.2082 20 23
  235.126 20 23
  235.1282 31 35
  235.1325 31 35
  235.1347 20 23
  235.1455 20 23
  239.2286 20 23
  239.2329 20 23
  239.2373 20 23
  239.2395 31 35
  239.2417 51 58
  239.2439 31 35
  239.246 20 23
  239.2482 31 35
  239.2526 20 23
  247.1251 20 23
  247.1429 31 35
  247.1473 20 23
  248.1243 20 23
  248.1265 41 46
  248.1287 20 23
  248.1309 20 23
  248.1331 31 35
  248.1354 82 93
  248.1376 82 93
  248.1398 20 23
  248.142 133 151
  248.1443 51 58
  248.1465 82 93
  248.1487 61 69
  248.1509 31 35
  248.1532 71 81
  248.1576 20 23
  255.195 51 58
  255.1995 71 81
  255.2017 51 58
  255.204 71 81
  255.2062 102 116
  255.2085 133 151
  255.2107 71 81
  255.213 122 138
  255.2153 92 104
  255.2175 102 116
  255.2198 61 69
  255.222 122 138
  255.2243 61 69
  255.2265 41 46
  255.2288 20 23
  256.2441 20 23
  273.2119 20 23
  273.2165 31 35
  273.2212 61 69
  273.2235 20 23
  273.2258 31 35
  273.2282 41 46
  273.2305 20 23
  281.2486 31 35
  281.2509 20 23
  281.2604 20 23
  289.2122 20 23
  299.1778 20 23
  299.1827 20 23
  299.1876 41 46
  299.19 51 58
  299.1925 102 116
  299.1949 102 116
  299.1974 82 93
  299.1998 92 104
  299.2022 102 116
  299.2047 82 93
  299.2071 102 116
  299.2096 51 58
  299.212 41 46
  299.2144 156 177
  299.2169 20 23
  314.3077 21 24
  316.2217 21 24
  316.2343 21 24
  317.1809 41 46
  317.1834 11 12
  317.1859 31 35
  317.1884 43 49
  317.191 43 49
  317.1935 127 144
  317.196 127 144
  317.1985 213 242
  317.201 308 349
  317.2035 339 384
  317.2061 424 481
  317.2086 436 494
  317.2111 340 386
  317.2136 468 531
  317.2161 414 469
  317.2186 512 581
  317.2211 394 447
  317.2236 298 338
  317.2261 105 119
  317.2287 96 109
  317.2312 127 144
  317.2337 85 96
  317.2362 32 36
  317.2387 32 36
  317.2437 11 12
  317.2488 21 24
  318.2221 21 24
  318.2246 20 23
  375.2228 51 58
  375.2255 31 35
  375.2282 51 58
  375.2337 31 35
  375.2392 20 23
  418.2481 20 23
  418.251 20 23
  418.2539 31 35
  418.2568 41 46
  418.2597 61 69
  418.2626 61 69
  418.2655 31 35
  418.2683 153 173
  418.2712 153 173
  418.2741 122 138
  418.277 92 104
  418.2799 102 116
  418.2828 82 93
  418.2857 51 58
  418.2885 82 93
  418.2914 20 23
  418.2943 41 46
  418.3087 31 35
  418.6869 21 24
  421.9064 21 24
  423.4293 21 24
  434.8812 21 24
  436.0737 21 24
  436.2417 20 23
  436.2446 21 24
  436.2505 52 59
  436.2534 31 35
  436.2564 83 94
  436.2594 166 188
  436.2623 167 189
  436.2653 200 227
  436.2682 253 287
  436.2711 390 442
  436.2741 243 276
  436.277 264 299
  436.28 382 433
  436.2829 308 349
  436.2859 381 432
  436.2888 402 456
  436.2918 424 481
  436.2947 265 300
  436.2977 222 252
  436.3006 243 276
  436.3036 127 144
  436.3065 95 108
  436.3094 74 84
  436.3124 11 12
  436.3153 32 36
  436.3183 21 24
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  436.333 11 12
  436.8224 11 12
  437.2944 20 23
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  454.2141 21 24
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  734.1891 20 23
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  736.4235 41 46
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  736.4312 21 24
  736.4351 54 61
  736.4388 44 50
  736.4427 107 121
  736.4465 110 125
  736.4503 154 175
  736.4542 187 212
  736.458 256 290
  736.4619 299 339
  736.4656 324 367
  736.4695 601 681
  736.4733 481 545
  736.4772 573 650
  736.481 505 573
  736.4848 686 778
  736.4886 673 763
  736.4924 867 983
  736.4963 679 770
  736.5001 825 935
  736.504 847 960
  736.5078 881 999
  736.5116 740 839
  736.5154 652 739
  736.5193 440 499
  736.5231 348 395
  736.5269 359 407
  736.5308 258 293
  736.5346 99 112
  736.5384 135 153
  736.5422 78 88
  736.5461 111 126
  736.5499 21 24
  736.5537 23 26
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  736.5652 45 51
  737.4922 20 23
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  737.4999 31 35
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  737.5152 20 23
  737.542 20 23
//