MassBank Record: MSBNK-RIKEN_IMS-LQA00104
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
//