ACCESSION: MSBNK-RIKEN_IMS-LQA00104
RECORD_TITLE: PC(16:1e/19,20-EpDPE); 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$NAME: PC(16:1e/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₀NO₈P
CH$EXACT_MASS: 805.562152
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H80NO8P/c1-6-8-9-10-11-12-13-14-20-23-26-29-32-35-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-31-28-25-22-19-17-15-16-18-21-24-27-30-33-36-45-44(7-2)55-45/h15-16,19,21-22,24,28,30-31,33,35,39,43-45H,6-14,17-18,20,23,25-27,29,32,34,36-38,40-42H2,1-5H3/b16-15-,22-19-,24-21-,31-28-,33-30-,39-35-
CH$LINK: INCHIKEY IYMAJESSJXBWCI-HQMOIBTKSA-N
CH$LINK: PUBCHEM CID:134739947

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$FOCUSED_ION: PRECURSOR_M/Z 864.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0011100920-abd0c66655fb6c87e1f3
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  78.9604 10 82
  173.1378 7 57
  239.229 7 57
  241.0021 7 57
  241.0109 7 57
  241.1905 10 82
  241.1927 10 82
  241.1971 7 57
  241.1993 10 82
  241.2081 7 57
  262.0182 7 57
  281.2184 10 82
  281.2279 7 57
  281.2303 7 57
  281.2326 7 57
  281.235 10 82
  281.2373 10 82
  281.2397 10 82
  281.2421 7 57
  281.2468 7 57
  281.2516 7 57
  281.2539 7 57
  282.2439 7 57
  282.2581 10 82
  282.2747 7 57
  285.1837 7 57
  285.1885 10 82
  299.2176 10 82
  299.2298 10 82
  299.2322 7 57
  299.2371 14 115
  299.2396 10 82
  299.242 7 57
  299.2493 10 82
  299.2567 7 57
  305.2469 7 57
  325.2103 7 57
  325.218 7 57
  325.2231 7 57
  325.2281 7 57
  343.2055 10 82
  343.2081 7 57
  343.2108 14 115
  343.2133 10 82
  343.216 7 57
  343.2186 24 197
  343.2212 24 197
  343.2238 31 254
  343.2264 24 197
  343.229 31 254
  343.2317 34 278
  343.2343 31 254
  343.2369 14 115
  343.2395 31 254
  343.2421 20 164
  343.2447 10 82
  343.2473 10 82
  343.2526 10 82
  403.294 7 57
  446.2759 7 57
  446.2908 7 57
  446.2968 10 82
  446.2997 17 139
  446.3057 10 82
  446.3176 7 57
  464.2968 7 57
  464.2998 17 139
  464.3029 10 82
  464.309 10 82
  464.312 17 139
  464.315 17 139
  464.3211 7 57
  464.3242 24 197
  464.3272 10 82
  464.3333 14 115
  464.3363 17 139
  507.8461 7 57
  779.5262 7 57
  782.5112 7 57
  790.4806 10 82
  790.4846 10 82
  790.4885 14 115
  790.4925 14 115
  790.4965 20 164
  790.5004 27 221
  790.5044 24 197
  790.5084 20 164
  790.5123 51 418
  790.5163 41 336
  790.5203 75 614
  790.5242 75 614
  790.5282 95 778
  790.5322 105 860
  790.5361 78 639
  790.5401 112 917
  790.5441 112 917
  790.548 88 721
  790.552 122 999
  790.556 112 917
  790.5599 122 999
  790.5639 78 639
  790.5679 75 614
  790.5718 85 696
  790.5758 61 500
  790.5798 51 418
  790.5837 17 139
  790.5877 31 254
  790.5917 34 278
  790.5956 20 164
  790.5996 10 82
  790.6036 7 57
  790.6075 17 139
  790.6115 7 57
  790.6155 10 82
  790.6274 7 57
  791.5362 7 57
  791.5521 7 57
  791.5679 7 57
  791.5798 7 57
  796.5339 10 82
  805.487 7 57
  807.5346 7 57
  847.4626 7 57
  864.4451 7 57
  864.4742 7 57
  864.4825 7 57
  864.4866 7 57
  864.4908 10 82
  864.5074 7 57
  864.5157 7 57
  864.5198 7 57
  864.524 7 57
  864.5281 7 57
  864.5323 20 164
  864.5364 7 57
  864.5447 20 164
  864.5489 17 139
  864.553 24 197
  864.5572 7 57
  864.5613 17 139
  864.5654 7 57
  864.5696 20 164
  864.5737 58 475
  864.5779 41 336
  864.582 24 197
  864.5862 20 164
  864.5903 31 254
  864.5945 27 221
  864.5986 31 254
  864.6028 31 254
  864.6069 34 278
  864.6194 14 115
  865.4535 7 57
  865.5075 7 57
  865.5366 7 57
  865.5573 7 57
  865.5698 10 82
//