ACCESSION: MSBNK-RIKEN_IMS-LQA00293
RECORD_TITLE: PE(18:2e/8-HETE); 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$NAME: PE(18:2e/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-26-30-34-41(45)33-29-25-23-21-14-12-10-8-6-4-2/h12,14,22-26,29-30,32-33,37,41-42,45H,3-11,13,15-21,27-28,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b14-12-,24-22-,25-23-,30-26-,33-29-,37-32-
CH$LINK: INCHIKEY PLVINEPQWUWKME-BDBSPJFSSA-N
CH$LINK: PUBCHEM CID:134758449

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$FOCUSED_ION: PRECURSOR_M/Z 764.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0124201900-b8dea559b42b680701a2
PK$NUM_PEAK: 217
PK$PEAK: m/z int. rel.int.
  111.0823 20 34
  111.0838 20 34
  127.0705 20 34
  127.0753 31 53
  127.0769 20 34
  140.0164 20 34
  155.0642 61 105
  155.066 41 70
  155.0677 41 70
  155.0695 102 175
  155.0712 112 192
  155.073 61 105
  155.0748 41 70
  155.0765 51 87
  155.0783 20 34
  155.08 20 34
  163.1454 20 34
  163.1472 31 53
  163.149 31 53
  163.1508 31 53
  163.1526 20 34
  192.1541 20 34
  196.0383 20 34
  196.0403 20 34
  219.6996 20 34
  227.1889 20 34
  227.191 20 34
  227.1931 20 34
  227.1953 31 53
  227.1974 20 34
  227.1995 20 34
  227.2016 51 87
  227.2038 71 122
  227.2059 82 141
  227.208 31 53
  227.2101 20 34
  227.2165 20 34
  228.2045 31 53
  228.2066 20 34
  228.2087 20 34
  228.2151 41 70
  228.2172 20 34
  229.2073 20 34
  253.2039 20 34
  253.2106 41 70
  253.2129 51 87
  253.2151 51 87
  253.2174 41 70
  253.2196 61 105
  253.2219 82 141
  253.2241 20 34
  253.2264 31 53
  254.2062 20 34
  254.2085 41 70
  254.2107 31 53
  254.2175 31 53
  254.2197 31 53
  254.222 41 70
  254.2242 41 70
  254.2287 31 53
  255.2196 31 53
  255.2241 41 70
  255.2286 51 87
  257.2071 20 34
  257.2093 20 34
  257.2138 51 87
  257.2161 51 87
  257.2184 41 70
  257.2206 92 158
  257.2229 71 122
  257.2252 71 122
  257.2274 102 175
  257.2297 61 105
  257.2319 61 105
  257.2342 71 122
  257.2365 41 70
  257.2387 61 105
  265.2639 20 34
  281.2342 20 34
  281.2437 20 34
  281.2555 20 34
  281.265 20 34
  291.2287 20 34
  301.1945 31 53
  301.2018 41 70
  301.2043 102 175
  301.2067 102 175
  301.2092 92 158
  301.2116 92 158
  301.2141 153 262
  301.2165 173 296
  301.219 133 228
  301.2214 112 192
  301.2238 112 192
  301.2263 92 158
  301.2288 31 53
  301.2312 102 175
  301.2386 41 70
  319.2018 20 34
  319.2043 31 53
  319.2094 31 53
  319.2119 184 315
  319.2144 112 192
  319.2169 102 175
  319.2195 153 262
  319.222 204 350
  319.2245 286 490
  319.227 204 350
  319.2295 184 315
  319.232 173 296
  319.2346 143 245
  319.2371 194 332
  319.2396 133 228
  319.2421 61 105
  319.2447 51 87
  319.2472 61 105
  319.2522 41 70
  320.2185 20 34
  444.2763 51 87
  444.2793 20 34
  444.2852 61 105
  444.2882 61 105
  444.2942 41 70
  444.2971 31 53
  444.3001 20 34
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  444.3061 31 53
  444.321 20 34
  462.2723 31 53
  462.2753 20 34
  462.2784 31 53
  462.2814 71 122
  462.2845 122 209
  462.2875 112 192
  462.2905 92 158
  462.2935 102 175
  462.2966 102 175
  462.2996 112 192
  462.3026 184 315
  462.3057 112 192
  462.3087 71 122
  462.3117 82 141
  462.3148 92 158
  462.3178 71 122
  462.3239 20 34
  462.33 31 53
  462.333 20 34
  687.488 20 34
  689.4725 20 34
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  689.4947 20 34
  689.5058 20 34
  689.5095 41 70
  689.5132 20 34
  690.4546 31 53
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  690.4657 20 34
  690.4694 41 70
  690.4731 31 53
  690.4805 31 53
  690.4843 31 53
  690.488 41 70
  690.4917 92 158
  690.4954 112 192
  690.4991 71 122
  690.5028 61 105
  690.5065 71 122
  690.5102 61 105
  690.5139 31 53
  690.5176 82 141
  690.5214 51 87
  690.525 61 105
  690.5287 31 53
  690.5436 20 34
  690.5584 20 34
  747.4689 21 36
  763.6338 21 36
  764.4411 31 53
  764.4645 31 53
  764.4684 83 142
  764.4723 42 72
  764.4762 95 163
  764.4801 156 267
  764.484 180 308
  764.4879 137 235
  764.4918 129 221
  764.4957 215 368
  764.4996 356 610
  764.5035 244 418
  764.5074 267 458
  764.5113 311 533
  764.5152 398 682
  764.5191 368 631
  764.523 452 775
  764.5269 528 905
  764.5308 355 608
  764.5347 583 999
  764.5386 399 684
  764.5425 323 553
  764.5464 398 682
  764.5503 387 663
  764.5542 204 350
  764.5581 215 368
  764.562 194 332
  764.5659 150 257
  764.5698 97 166
  764.5737 65 111
  764.5776 65 111
  764.5815 66 113
  764.5854 32 55
  764.5894 42 72
  764.5932 20 34
  764.5971 31 53
  764.601 20 34
  764.6127 20 34
  765.5259 20 34
  765.5299 20 34
//