ACCESSION: MSBNK-RIKEN_IMS-LQA00289
RECORD_TITLE: PE(18:2e/20-HDoHE); 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$NAME: PE(18:2e/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 789.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-36-43(47)4-2/h13-14,18-19,21-22,26-31,33,35-36,39,43-44,47H,3-12,15-17,20,23-25,32,34,37-38,40-42,46H2,1-2H3,(H,49,50)/b14-13-,21-18-,22-19-,29-26-,30-27-,31-28-,36-33+,39-35-
CH$LINK: INCHIKEY MRBOYEXBEUTTMK-WZHFMZRVSA-N
CH$LINK: PUBCHEM CID:134750457

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$FOCUSED_ION: PRECURSOR_M/Z 788.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0023200900-c1835d4704bd162adfa4
PK$NUM_PEAK: 234
PK$PEAK: m/z int. rel.int.
  78.96134 20 26
  107.0869 41 54
  121.1026 20 26
  133.0996 20 26
  135.1159 20 26
  152.9957 20 26
  187.1445 20 26
  187.1464 20 26
  187.1522 20 26
  187.1541 20 26
  187.158 20 26
  196.0339 20 26
  196.0359 41 54
  196.0379 41 54
  196.0399 31 40
  196.0438 20 26
  207.1393 20 26
  227.1715 20 26
  227.1779 20 26
  227.1821 20 26
  227.1864 20 26
  227.1928 20 26
  241.1787 31 40
  241.1809 20 26
  241.1831 20 26
  241.1853 82 107
  241.1896 102 133
  241.1918 71 93
  241.194 92 120
  241.1962 71 93
  241.1984 92 120
  241.2006 71 93
  241.2028 61 80
  241.205 41 54
  241.2072 31 40
  265.174 20 26
  265.2521 20 26
  265.2567 20 26
  281.2079 20 26
  281.2103 41 54
  281.2126 51 67
  281.215 82 107
  281.2174 61 80
  281.2197 51 67
  281.2221 122 159
  281.2245 112 146
  281.2268 122 159
  281.2292 82 107
  281.2316 71 93
  281.2339 92 120
  281.2363 122 159
  281.2387 20 26
  281.241 20 26
  281.2434 41 54
  281.2458 41 54
  281.2529 41 54
  281.26 20 26
  283.244 20 26
  283.2464 20 26
  283.2536 20 26
  283.2631 31 40
  283.2678 20 26
  283.2773 20 26
  285.1708 20 26
  285.1732 41 54
  285.1755 41 54
  285.1803 31 40
  285.1827 122 159
  285.1851 20 26
  285.1875 31 40
  285.1922 61 80
  285.1946 20 26
  285.197 20 26
  285.2137 20 26
  299.2165 20 26
  299.2189 20 26
  299.2214 20 26
  299.2238 41 54
  299.2263 20 26
  299.2287 31 40
  299.2311 41 54
  299.2336 82 107
  299.236 51 67
  299.2385 31 40
  299.2409 102 133
  299.2433 82 107
  299.2458 71 93
  299.2482 61 80
  299.2507 41 54
  299.2531 20 26
  299.258 20 26
  299.2604 20 26
  325.1938 31 40
  325.1964 41 54
  325.1989 41 54
  325.2015 20 26
  325.204 51 67
  325.2066 51 67
  325.2091 112 146
  325.2117 31 40
  325.2142 51 67
  325.2167 133 174
  325.2193 122 159
  325.2218 92 120
  325.2244 82 107
  325.2269 71 93
  325.2295 51 67
  325.232 41 54
  325.2422 31 40
  326.2124 21 27
  326.215 21 27
  341.1971 21 27
  343.2016 20 26
  343.2068 52 68
  343.2095 124 162
  343.2121 134 175
  343.2147 155 202
  343.2173 93 121
  343.2199 291 380
  343.2226 258 337
  343.2252 198 259
  343.2278 176 230
  343.2304 280 366
  343.233 268 350
  343.2356 331 432
  343.2382 195 255
  343.2408 145 189
  343.2435 73 95
  343.2487 41 54
  343.2513 20 26
  343.2565 20 26
  343.2591 41 54
  419.2441 31 40
  419.2615 20 26
  444.2646 41 54
  444.2675 31 40
  444.2764 31 40
  444.2794 51 67
  444.2824 122 159
  444.2854 31 40
  444.2883 61 80
  444.2913 71 93
  444.2943 61 80
  444.2973 41 54
  444.3002 31 40
  444.3032 31 40
  444.3062 41 54
  444.3092 61 80
  444.3121 20 26
  444.3151 20 26
  444.9578 21 27
  462.2694 41 54
  462.2725 20 26
  462.2755 31 40
  462.2785 113 148
  462.2816 82 107
  462.2846 103 135
  462.2876 112 146
  462.2907 206 269
  462.2937 185 242
  462.2968 257 336
  462.2998 287 375
  462.3028 288 376
  462.3058 267 349
  462.3089 195 255
  462.3119 196 256
  462.3149 123 161
  462.318 82 107
  462.321 31 40
  462.324 82 107
  462.3271 20 26
  462.3301 31 40
  462.3331 20 26
  462.3362 41 54
  462.3483 20 26
  701.4733 20 26
  701.4995 20 26
  701.507 20 26
  701.5144 31 40
  701.5256 31 40
  701.5294 20 26
  701.5443 20 26
  788.4321 21 27
  788.4559 32 42
  788.4638 84 110
  788.4678 63 82
  788.4717 93 121
  788.4797 95 124
  788.4836 96 125
  788.4876 209 273
  788.4915 184 240
  788.4955 162 212
  788.4995 273 357
  788.5034 428 559
  788.5074 375 490
  788.5114 488 637
  788.5153 675 881
  788.5193 544 710
  788.5233 631 824
  788.5272 534 697
  788.5312 633 827
  788.5351 655 855
  788.5391 665 868
  788.543 765 999
  788.547 659 861
  788.551 534 697
  788.5549 400 522
  788.5589 424 554
  788.5629 433 565
  788.5668 190 248
  788.5708 199 260
  788.5748 179 234
  788.5787 100 131
  788.5826 100 131
  788.5866 33 43
  788.5906 67 87
  788.5945 33 43
  788.5985 21 27
  788.6025 33 43
  788.6064 23 30
  788.6144 11 14
  788.6223 21 27
  788.6302 25 33
  788.6936 11 14
  789.4943 41 54
  789.5101 31 40
  789.5141 31 40
  789.522 20 26
  789.5259 20 26
  789.5339 31 40
  789.5418 20 26
  789.5458 31 40
  789.5497 31 40
  789.5616 20 26
//