ACCESSION: MSBNK-RIKEN_IMS-LQA00230
RECORD_TITLE: PE(18:0/11,12-EpETE); 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$NAME: PE(18:0/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-25-29-33-42(45)49-37-39(38-51-54(47,48)50-36-35-44)52-43(46)34-30-26-22-19-20-24-28-32-41-40(53-41)31-27-23-10-8-6-4-2/h6,8,19,22-24,27-28,39-41H,3-5,7,9-18,20-21,25-26,29-38,44H2,1-2H3,(H,47,48)/b8-6-,22-19-,27-23-,28-24-
CH$LINK: INCHIKEY IZMPDQRFNMXLJH-QBMKYDCVSA-N
CH$LINK: PUBCHEM CID:134740079

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$SPLASH: splash10-001i-0152100900-4010828f26a80e57b060
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  78.95674 20 31
  135.118 20 31
  140.0047 20 31
  140.0097 31 49
  140.0114 20 31
  140.013 31 49
  140.0164 20 31
  140.0181 20 31
  149.0963 31 49
  149.098 20 31
  149.1014 20 31
  163.113 20 31
  167.0961 20 31
  167.0979 51 80
  167.0997 112 176
  167.1034 71 111
  167.1052 41 64
  167.107 102 160
  167.1089 82 129
  167.1107 102 160
  167.1125 92 144
  167.1143 51 80
  167.1161 20 31
  167.118 20 31
  167.1198 20 31
  179.0994 31 49
  179.1013 41 64
  179.1032 51 80
  179.1051 61 96
  179.1069 41 64
  179.1088 82 129
  179.1107 82 129
  179.1126 51 80
  179.1145 31 49
  195.0932 20 31
  195.0992 20 31
  195.1011 31 49
  195.1031 31 49
  195.1051 20 31
  195.107 31 49
  195.109 20 31
  195.111 31 49
  196.0325 31 49
  196.0364 31 49
  196.0384 31 49
  196.0423 20 31
  196.0443 51 80
  196.0463 20 31
  196.0483 20 31
  201.1684 20 31
  201.1724 20 31
  207.1032 41 64
  207.1052 31 49
  207.1073 20 31
  208.1014 31 49
  208.1034 41 64
  208.1095 20 31
  208.1116 20 31
  208.1156 20 31
  208.1177 41 64
  208.1217 20 31
  214.046 20 31
  227.1805 20 31
  227.1933 31 49
  253.2176 31 49
  253.2198 20 31
  253.2265 20 31
  253.2333 20 31
  255.2017 31 49
  255.204 20 31
  255.2063 20 31
  255.2085 41 64
  255.2108 71 111
  255.213 20 31
  255.2153 41 64
  255.2175 41 64
  255.2198 61 96
  255.222 20 31
  255.2243 31 49
  273.2282 31 49
  281.1871 21 33
  282.3785 20 31
  282.3903 21 33
  282.3951 21 33
  282.9407 21 33
  283.235 20 31
  283.2398 31 49
  283.2422 20 31
  283.2445 51 80
  283.2469 73 114
  283.2493 126 198
  283.2517 126 198
  283.2541 253 397
  283.2564 391 613
  283.2588 359 563
  283.2612 466 731
  283.2635 467 732
  283.2659 522 819
  283.2683 500 784
  283.2707 522 819
  283.273 286 449
  283.2754 181 284
  283.2778 170 267
  283.2802 106 166
  283.2825 64 100
  283.2849 86 135
  283.2873 42 66
  283.2897 42 66
  283.2944 11 17
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  299.1926 31 49
  299.1974 21 33
  299.1999 20 31
  299.2023 31 49
  299.2048 31 49
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  299.2121 31 49
  299.2194 21 33
  306.0775 21 33
  317.1861 41 64
  317.1886 31 49
  317.1911 124 194
  317.1936 62 97
  317.1961 62 97
  317.1986 165 259
  317.2011 114 179
  317.2037 238 373
  317.2062 187 293
  317.2087 216 339
  317.2112 237 372
  317.2137 237 372
  317.2162 186 292
  317.2188 103 162
  317.2213 113 177
  317.2238 143 224
  317.2263 144 226
  317.2288 61 96
  317.2313 51 80
  317.2338 41 64
  318.2197 20 31
  343.2256 20 31
  361.2364 20 31
  409.2596 20 31
  419.2735 20 31
  462.282 51 80
  462.2881 20 31
  462.2911 20 31
  462.2971 31 49
  462.3032 41 64
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  480.2891 41 64
  480.2921 61 96
  480.2952 41 64
  480.2983 51 80
  480.3014 112 176
  480.3045 82 129
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  480.3107 82 129
  480.3138 71 111
  480.3169 51 80
  480.32 133 209
  480.3231 71 111
  480.3262 71 111
  480.3293 112 176
  480.3323 31 49
  480.3354 51 80
  480.3385 20 31
  480.3416 20 31
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  514.3007 20 31
  688.4772 20 31
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  780.4496 20 31
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  780.4575 20 31
  780.4614 42 66
  780.4653 62 97
  780.4693 94 147
  780.4732 137 215
  780.4772 223 350
  780.4811 171 268
  780.485 184 289
  780.489 237 372
  780.4929 294 461
  780.4969 262 411
  780.5008 350 549
  780.5048 503 789
  780.5087 536 841
  780.5126 360 565
  780.5166 637 999
  780.5205 537 842
  780.5245 503 789
  780.5284 625 980
  780.5323 461 723
  780.5363 568 891
  780.5402 490 768
  780.5442 580 910
  780.5482 404 634
  780.5521 426 668
  780.556 176 276
  780.5599 151 237
  780.5639 208 326
  780.5678 141 221
  780.5718 131 205
  780.5757 44 69
  780.5797 57 89
  780.5836 11 17
  780.5875 11 17
  780.5955 21 33
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  780.6033 20 31
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  781.5103 20 31
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  781.5221 31 49
  781.5339 31 49
  781.5536 31 49
//