MassBank Record: MSBNK-RIKEN_IMS-LQA00157
ACCESSION: MSBNK-RIKEN_IMS-LQA00157
RECORD_TITLE: PC(18:1e/9-HODE); 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$NAME: PC(18:1e/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H84NO8P
CH$EXACT_MASS: 785.593452
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-25-27-31-35-42(46)34-30-26-23-13-11-9-7-2/h23,26,30,33-34,38,42-43,46H,6-22,24-25,27-29,31-32,35-37,39-41H2,1-5H3/b26-23-,34-30+,38-33-
CH$LINK: INCHIKEY
FBDRYOUUUKXTNC-SKXCRIIBSA-N
CH$LINK: PUBCHEM
CID:134728790
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 844.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-00di-0040000900-526a3c548d02bde70113
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
171.0952 20 44
171.097 31 68
171.1007 31 68
171.1026 20 44
171.1044 31 68
171.1063 20 44
171.1081 20 44
277.2016 20 44
277.2062 20 44
277.2086 20 44
277.2133 82 179
277.2156 41 89
277.218 61 133
277.2203 51 111
277.2227 31 68
277.2274 20 44
277.2344 20 44
277.2415 20 44
281.2404 20 44
281.2427 20 44
295.2097 41 89
295.2121 61 133
295.2146 92 201
295.217 82 179
295.2194 153 334
295.2218 153 334
295.2243 235 513
295.2267 255 556
295.2291 173 377
295.2315 204 445
295.2339 255 556
295.2364 61 133
295.2388 92 201
295.2412 71 155
295.2437 20 44
295.2461 41 89
295.2509 20 44
295.2534 20 44
359.0114 20 44
374.9965 20 44
403.2682 31 68
474.3386 20 44
474.3417 20 44
492.3172 20 44
492.3266 20 44
492.336 31 68
492.3391 20 44
492.3423 31 68
492.3454 31 68
492.3517 51 111
492.3548 31 68
492.3611 20 44
492.3673 31 68
699.5121 20 44
767.8285 21 46
768.1726 21 46
770.509 31 68
770.513 20 44
770.5208 71 155
770.5247 20 44
770.5286 72 157
770.5325 83 181
770.5365 84 183
770.5404 146 318
770.5443 42 92
770.5482 117 255
770.5521 169 369
770.556 253 552
770.56 242 528
770.5639 287 626
770.5678 372 811
770.5717 319 696
770.5756 458 999
770.5796 352 768
770.5835 298 650
770.5874 299 652
770.5913 278 606
770.5952 288 628
770.5991 236 515
770.6031 171 373
770.607 171 373
770.6109 106 231
770.6148 74 161
770.6187 42 92
770.6226 11 24
770.6266 32 70
770.6383 20 44
771.614 11 24
784.5668 20 44
833.5367 20 44
844.5186 31 68
844.5515 20 44
844.5555 20 44
844.5678 31 68
844.576 20 44
844.5801 31 68
844.5925 20 44
844.5966 31 68
844.6006 20 44
844.6171 41 89
844.6212 41 89
844.6293 31 68
844.6334 31 68
//