ACCESSION: MSBNK-RIKEN_IMS-LQA00222
RECORD_TITLE: PE(16:1e/5,6-EET); 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$NAME: PE(16:1e/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₄NO₈P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-29-31-40-39(50-40)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,19,21,25,27-28,34,38-40H,3-11,13,15-18,20,22-24,26,29-33,35-37,42H2,1-2H3,(H,44,45)/b14-12-,21-19-,27-25-,34-28-
CH$LINK: INCHIKEY XHJFYYUPKGPSFH-VLMOQABJSA-N
CH$LINK: PUBCHEM CID:134778474

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$FOCUSED_ION: PRECURSOR_M/Z 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0215500900-a4f9f4be4c89d4e99c26
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  78.96188 20 40
  78.96439 20 40
  81.03403 20 40
  83.05456 31 62
  99.04446 20 40
  99.04586 20 40
  99.05008 31 62
  99.05289 31 62
  115.0385 20 40
  137.1283 31 62
  137.1349 31 62
  137.1365 61 121
  137.1415 20 40
  140.0049 20 40
  163.1475 20 40
  163.1547 31 62
  191.1621 20 40
  191.1699 31 62
  191.1719 61 121
  191.1738 31 62
  191.1758 71 141
  191.1777 214 425
  191.1797 122 242
  191.1816 173 344
  191.1836 102 203
  191.1855 61 121
  191.1875 71 141
  191.1894 41 81
  191.1914 41 81
  191.1953 31 62
  196.0308 31 62
  196.0327 20 40
  196.0347 20 40
  196.0367 51 101
  196.0387 41 81
  196.0406 20 40
  196.0426 51 101
  196.0485 20 40
  203.1749 20 40
  203.183 20 40
  205.2012 20 40
  219.165 20 40
  219.1734 20 40
  219.1755 20 40
  219.1796 20 40
  219.1817 20 40
  239.2245 20 40
  239.2333 20 40
  239.2354 41 81
  239.2376 20 40
  239.2398 31 62
  239.242 31 62
  253.2022 20 40
  253.2089 20 40
  253.2157 31 62
  253.2179 20 40
  253.2224 20 40
  253.2269 20 40
  254.218 20 40
  254.2203 20 40
  254.2248 20 40
  255.2246 20 40
  257.2099 31 62
  257.2189 20 40
  257.2234 31 62
  257.228 20 40
  257.2325 51 101
  257.2347 20 40
  259.2414 20 40
  275.2357 31 62
  275.2404 20 40
  275.2427 20 40
  275.2451 20 40
  281.2443 31 62
  281.2466 20 40
  281.2514 31 62
  281.2585 20 40
  281.2608 20 40
  301.2147 41 81
  301.2196 61 121
  301.2221 20 40
  301.2245 20 40
  303.2188 20 40
  303.2261 20 40
  303.2285 31 62
  303.231 31 62
  303.2384 41 81
  303.2458 20 40
  304.222 31 62
  304.2269 20 40
  304.2294 41 81
  304.2318 41 81
  304.2343 41 81
  304.2368 41 81
  304.2392 31 62
  304.2441 31 62
  304.2466 20 40
  304.2565 20 40
  305.2417 41 81
  305.2442 20 40
  319.1975 20 40
  319.2 31 62
  319.205 83 165
  319.2076 41 81
  319.2101 92 183
  319.2126 176 350
  319.2151 238 473
  319.2177 185 367
  319.2202 238 473
  319.2227 259 514
  319.2252 342 679
  319.2277 288 572
  319.2303 226 449
  319.2328 185 367
  319.2353 205 407
  319.2378 92 183
  319.2403 123 244
  319.2429 92 183
  319.2454 82 163
  319.2479 62 123
  319.2504 31 62
  319.2529 41 81
  319.258 20 40
  320.2319 41 81
  331.2684 20 40
  375.2262 31 62
  375.2399 31 62
  418.2432 20 40
  418.249 20 40
  418.2577 20 40
  418.2605 41 81
  418.2634 31 62
  418.2663 61 121
  418.2692 41 81
  418.2721 61 121
  418.275 51 101
  418.2779 31 62
  418.2807 41 81
  418.2836 51 101
  418.2865 31 62
  418.2923 20 40
  418.2952 20 40
  418.2981 31 62
  418.3009 20 40
  419.2509 21 42
  432.2644 21 42
  436.2455 31 62
  436.2485 20 40
  436.2544 41 81
  436.2603 31 62
  436.2632 175 348
  436.2662 123 244
  436.2691 113 224
  436.2721 195 387
  436.275 186 369
  436.278 237 471
  436.2809 196 389
  436.2838 187 371
  436.2868 280 556
  436.2897 217 431
  436.2927 343 681
  436.2956 198 393
  436.2986 177 352
  436.3015 104 207
  436.3045 94 187
  436.3074 41 81
  436.3104 63 125
  436.3133 21 42
  436.3281 20 40
  452.2776 31 62
  476.5092 20 40
  645.2877 21 42
  736.188 20 40
  738.3527 21 42
  738.4409 20 40
  738.4523 31 62
  738.46 52 103
  738.4639 93 185
  738.4677 146 290
  738.4716 116 230
  738.4753 136 270
  738.4792 157 312
  738.483 240 477
  738.4869 203 403
  738.4907 277 550
  738.4945 214 425
  738.4984 286 568
  738.5022 374 743
  738.506 397 788
  738.5099 343 681
  738.5137 362 719
  738.5175 321 638
  738.5214 503 999
  738.5252 331 657
  738.5291 330 655
  738.5329 159 316
  738.5367 255 506
  738.5405 214 425
  738.5444 117 232
  738.5482 96 191
  738.5521 74 147
  738.5559 53 105
  738.5597 32 64
  738.5635 53 105
  738.5674 73 145
  738.5712 20 40
  738.5865 31 62
  738.6019 11 22
  739.4534 20 40
  739.4688 11 22
  739.5187 51 101
//