ACCESSION: MSBNK-RIKEN_IMS-LQA00263
RECORD_TITLE: PE(18:1/5-HETE); 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$NAME: PE(18:1/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 782.055
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,17-19,21,25,27,29,32,40-41,45H,3-11,13,15-16,20,22-24,26,28,30-31,33-39,44H2,1-2H3,(H,48,49)/b14-12-,18-17-,21-19-,27-25-,32-29+
CH$LINK: INCHIKEY VOBZZXOQOUYHDG-BZXDWQGOSA-N
CH$LINK: PUBCHEM CID:134773726

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0064100900-e112a899227c62a7a0b0
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  115.0335 41 75
  115.035 41 75
  115.0365 82 150
  115.038 41 75
  115.0396 82 150
  115.0411 61 112
  115.0426 31 57
  115.0441 61 112
  115.0456 61 112
  140.0094 20 37
  140.0127 31 57
  152.9871 20 37
  196.0341 20 37
  196.042 31 57
  196.0479 20 37
  203.1663 20 37
  203.1743 31 57
  203.1763 31 57
  203.1804 51 93
  203.1824 51 93
  203.1864 20 37
  214.0477 20 37
  214.0519 20 37
  227.1887 20 37
  227.1908 20 37
  253.2038 20 37
  253.2128 31 57
  253.2195 20 37
  253.224 20 37
  253.2285 20 37
  257.2092 20 37
  257.2137 31 57
  257.216 41 75
  257.2183 20 37
  257.2205 71 130
  257.2228 92 169
  257.225 133 244
  257.2273 133 244
  257.2296 71 130
  257.2318 82 150
  257.2341 51 93
  257.2364 61 112
  257.2386 20 37
  257.259 21 38
  271.2282 41 75
  279.3538 21 38
  280.3806 21 38
  281.2199 42 77
  281.2223 20 37
  281.2271 11 20
  281.2294 125 229
  281.2318 147 269
  281.2342 197 361
  281.2365 189 346
  281.2389 284 521
  281.2412 443 812
  281.2436 233 427
  281.246 316 579
  281.2484 400 733
  281.2507 390 715
  281.2531 401 735
  281.2554 273 500
  281.2578 147 269
  281.2602 178 326
  281.2625 53 97
  281.2649 137 251
  281.2673 31 57
  281.2697 32 59
  281.272 21 38
  281.2744 11 20
  281.2767 20 37
  281.2791 21 38
  283.2015 11 20
  301.1969 20 37
  301.1994 92 169
  301.2018 20 37
  301.2043 61 112
  301.2067 92 169
  301.2092 92 169
  301.2116 122 224
  301.2141 112 205
  301.2165 133 244
  301.219 173 317
  301.2214 163 299
  301.2238 153 280
  301.2263 61 112
  301.2288 41 75
  301.2312 71 130
  301.2336 20 37
  301.2484 31 57
  318.2144 20 37
  319.1993 20 37
  319.2043 20 37
  319.2069 41 75
  319.2094 93 170
  319.2119 51 93
  319.2144 72 132
  319.2169 195 357
  319.2195 185 339
  319.222 195 357
  319.2245 195 357
  319.2271 204 374
  319.2296 174 319
  319.2321 174 319
  319.2346 225 412
  319.2371 71 130
  319.2397 92 169
  319.2422 31 57
  319.2447 20 37
  319.2472 20 37
  319.2497 51 93
  319.2523 20 37
  460.2666 20 37
  478.2657 41 75
  478.2688 51 93
  478.2719 41 75
  478.2749 51 93
  478.278 61 112
  478.2811 61 112
  478.2842 31 57
  478.2873 61 112
  478.2904 61 112
  478.2935 143 262
  478.2965 82 150
  478.2996 92 169
  478.3027 102 187
  478.3058 61 112
  478.3089 20 37
  478.312 41 75
  478.3151 51 93
  478.3181 20 37
  498.2495 20 37
  498.2715 20 37
  516.2672 20 37
  518.2503 20 37
  544.2623 20 37
  687.5373 20 37
  688.4921 20 37
  688.5143 20 37
  688.5181 31 57
  688.5255 20 37
  706.5127 20 37
  780.434 31 57
  780.4537 20 37
  780.4577 41 75
  780.4616 123 225
  780.4656 31 57
  780.4695 41 75
  780.4734 75 137
  780.4774 116 213
  780.4813 190 348
  780.4853 158 290
  780.4892 185 339
  780.4932 237 434
  780.4971 260 477
  780.501 314 576
  780.505 283 519
  780.5089 304 557
  780.5129 370 678
  780.5168 545 999
  780.5208 360 660
  780.5247 513 940
  780.5286 399 731
  780.5326 490 898
  780.5365 423 775
  780.5405 259 475
  780.5444 325 596
  780.5483 248 455
  780.5523 196 359
  780.5562 260 477
  780.5602 174 319
  780.5641 141 258
  780.5681 119 218
  780.572 107 196
  780.5759 64 117
  780.5799 32 59
  780.5838 21 38
  780.5878 31 57
  780.5917 31 57
  780.6154 11 20
  781.5145 20 37
//