ACCESSION: MSBNK-RIKEN_IMS-LQA00269
RECORD_TITLE: PE(18:1e/10-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$NAME: PE(18:1e/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 791.546502
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-26-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-25-24-28-32-36-43(47)35-31-27-23-21-14-12-10-8-6-4-2/h6,8,12,14,23,25,27-29,31-32,34-35,39,43-44,47H,3-5,7,9-11,13,15-22,24,26,30,33,36-38,40-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,27-23-,29-25-,32-28-,35-31+,39-34-
CH$LINK: INCHIKEY JQWGOOXVOODUIA-XIWDCYOXSA-N
CH$LINK: PUBCHEM CID:134741979

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$FOCUSED_ION: PRECURSOR_M/Z 790.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0121200900-d07b0ffcd3b1469b8e89
PK$NUM_PEAK: 334
PK$PEAK: m/z int. rel.int.
  119.0856 20 20
  121.0646 20 20
  121.0677 20 20
  135.079 20 20
  137.1003 51 51
  140.005 20 20
  140.0084 20 20
  140.0117 20 20
  140.0134 31 31
  152.6214 20 20
  152.9999 21 21
  153.0785 21 21
  153.0802 21 21
  153.0837 31 31
  153.0854 63 63
  153.0872 104 104
  153.0889 145 145
  153.0907 114 114
  153.0924 113 113
  153.0942 114 114
  153.0959 103 103
  153.0977 102 102
  153.0994 61 61
  153.1012 41 41
  153.1029 72 72
  153.1064 21 21
  153.1081 20 20
  161.1281 31 31
  161.1299 41 41
  161.1317 41 41
  161.1335 82 82
  161.1352 20 20
  161.1388 51 51
  161.1406 41 41
  161.1442 31 31
  163.0195 20 20
  181.0763 31 31
  181.0801 31 31
  181.082 61 61
  181.0839 82 82
  181.0858 102 102
  181.0877 92 92
  181.0896 122 122
  181.0915 82 82
  181.0934 61 61
  181.0953 31 31
  181.101 20 20
  189.1327 20 20
  189.1676 20 20
  190.1314 20 20
  190.1333 31 31
  190.1353 61 61
  190.1372 41 41
  196.0286 20 20
  196.0306 20 20
  196.0326 20 20
  196.0385 31 31
  196.0405 41 41
  196.0424 20 20
  196.0444 20 20
  201.1625 20 20
  224.0735 20 20
  227.1783 31 31
  227.1847 20 20
  227.1868 31 31
  227.1954 20 20
  231.0889 20 20
  251.203 20 20
  253.1994 41 41
  253.2039 51 51
  253.2062 71 71
  253.2084 82 82
  253.2107 153 153
  253.2129 133 133
  253.2151 133 133
  253.2174 122 122
  253.2196 143 143
  253.2219 163 163
  253.2241 143 143
  253.2264 71 71
  253.2286 31 31
  253.2309 71 71
  254.204 20 20
  254.2063 20 20
  254.2085 20 20
  254.2108 51 51
  254.213 51 51
  254.2153 71 71
  254.2175 82 82
  254.2198 112 112
  254.222 153 153
  254.2243 102 102
  254.2265 71 71
  254.2288 71 71
  254.231 71 71
  254.2355 31 31
  254.2423 31 31
  255.1993 20 20
  255.2061 20 20
  255.2106 20 20
  255.2128 41 41
  255.2151 20 20
  255.2173 20 20
  255.2196 20 20
  255.2219 20 20
  255.2241 41 41
  255.2264 61 61
  255.2286 31 31
  255.2309 31 31
  255.2331 51 51
  255.2444 31 31
  267.2623 31 31
  267.2646 20 20
  267.2669 41 41
  267.2715 31 31
  267.2808 20 20
  279.2265 20 20
  279.2288 20 20
  279.2406 20 20
  279.243 20 20
  279.25 20 20
  280.2294 20 20
  280.2341 20 20
  280.2365 20 20
  280.2483 20 20
  281.2034 31 31
  281.2081 31 31
  281.2105 41 41
  281.2128 51 51
  281.2152 51 51
  281.2176 102 102
  281.2199 92 92
  281.2223 61 61
  281.2247 204 204
  281.227 153 153
  281.2294 153 153
  281.2318 143 143
  281.2341 82 82
  281.2365 82 82
  281.2389 51 51
  281.2412 82 82
  281.2436 20 20
  281.2483 31 31
  281.2507 20 20
  281.2531 20 20
  281.2554 41 41
  282.2383 20 20
  282.243 20 20
  299.2239 20 20
  299.2288 31 31
  299.2337 20 20
  299.2361 20 20
  299.2386 31 31
  299.241 31 31
  299.2434 31 31
  299.2483 20 20
  299.2508 41 41
  325.1938 20 20
  325.2014 20 20
  325.204 51 51
  325.2065 51 51
  325.2091 82 82
  325.2116 71 71
  325.2142 51 51
  325.2167 61 61
  325.2192 71 71
  325.2218 41 41
  325.2243 61 61
  325.2269 41 41
  325.2345 31 31
  325.2371 20 20
  325.2396 20 20
  326.2124 20 20
  343.191 21 21
  343.2041 20 20
  343.2067 41 41
  343.2093 62 62
  343.2119 93 93
  343.2146 227 227
  343.2172 176 176
  343.2198 175 175
  343.2224 259 258
  343.225 174 174
  343.2276 268 267
  343.2303 174 174
  343.2328 257 256
  343.2355 165 165
  343.2381 82 82
  343.2407 204 204
  343.2433 122 122
  343.2459 41 41
  343.2485 31 31
  343.2512 41 41
  446.2675 20 20
  446.2765 20 20
  446.2854 71 71
  446.2884 41 41
  446.2914 61 61
  446.2943 82 82
  446.2973 51 51
  446.3003 71 71
  446.3033 82 82
  446.3092 61 61
  446.3122 61 61
  446.3152 51 51
  446.3182 20 20
  446.3212 31 31
  446.3242 61 61
  446.3271 20 20
  461.2862 31 31
  462.2958 31 31
  463.0364 21 21
  464.2212 21 21
  464.2607 21 21
  464.2729 21 21
  464.2759 31 31
  464.279 61 61
  464.2881 72 72
  464.2912 123 123
  464.2942 93 93
  464.2972 144 144
  464.3003 166 166
  464.3033 145 145
  464.3064 177 177
  464.3094 335 334
  464.3124 251 250
  464.3155 261 260
  464.3185 271 270
  464.3216 304 303
  464.3246 260 259
  464.3276 125 125
  464.3307 146 146
  464.3337 84 84
  464.3368 52 52
  464.3398 42 42
  464.3459 21 21
  464.3489 42 42
  464.352 20 20
  464.355 20 20
  478.286 20 20
  480.2722 20 20
  522.2587 20 20
  669.4526 20 20
  714.5056 20 20
  715.4714 20 20
  715.4752 20 20
  715.4865 20 20
  715.494 20 20
  715.5016 20 20
  715.5167 41 41
  715.5242 31 31
  715.5317 61 61
  716.4567 20 20
  716.4643 20 20
  716.4681 31 31
  716.4719 20 20
  716.4756 20 20
  716.4794 20 20
  716.4832 82 82
  716.487 31 31
  716.4907 92 92
  716.4945 82 82
  716.4983 153 153
  716.5021 92 92
  716.5059 102 102
  716.5096 184 184
  716.5134 143 143
  716.5172 173 173
  716.5209 112 112
  716.5247 163 163
  716.5285 163 163
  716.5323 112 112
  716.5361 92 92
  716.5399 71 71
  716.5436 41 41
  716.5474 41 41
  716.5511 61 61
  716.5549 61 61
  716.5587 31 31
  716.5739 31 31
  716.5776 20 20
  788.0882 20 20
  790.4745 22 22
  790.4785 97 97
  790.4825 90 90
  790.4865 142 142
  790.4904 155 155
  790.4944 254 253
  790.4984 281 280
  790.5023 269 268
  790.5063 259 258
  790.5103 350 349
  790.5142 533 532
  790.5182 643 642
  790.5222 646 645
  790.5261 775 773
  790.5301 819 817
  790.5341 975 973
  790.538 945 943
  790.542 864 862
  790.546 830 828
  790.5499 831 829
  790.5539 1001 999
  790.5579 842 840
  790.5618 673 672
  790.5658 568 567
  790.5698 559 558
  790.5737 443 442
  790.5777 353 352
  790.5817 260 259
  790.5856 204 204
  790.5896 180 180
  790.5936 34 34
  790.5975 91 91
  790.6015 56 56
  790.6055 34 34
  790.6094 11 11
  790.6134 34 34
  790.6173 36 36
  790.6253 11 11
  791.5142 20 20
  791.5222 52 52
  791.5261 31 31
  791.5301 41 41
  791.5341 31 31
  791.542 31 31
  791.546 20 20
  791.5499 41 41
  791.5539 20 20
  791.5579 20 20
  791.5618 20 20
  791.5658 20 20
  791.5698 20 20
  791.5936 20 20
//