MassBank Record: MSBNK-RIKEN_IMS-LQA00110
ACCESSION: MSBNK-RIKEN_IMS-LQA00110
RECORD_TITLE: PC(17:1/13-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$NAME: PC(17:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H80NO9P
CH$EXACT_MASS: 785.557067
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C43H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-24-21-18-19-22-25-29-33-40(45)32-28-9-7-2/h14-15,22,25,29,33,40-41,45H,6-13,16-21,23-24,26-28,30-32,34-39H2,1-5H3/b15-14-,25-22-,33-29+
CH$LINK: INCHIKEY
BMAIULCHEWOIBQ-TUZQHOKTSA-N
CH$LINK: PUBCHEM
CID:134721467
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 844.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-00di-0050000900-482c5b849025825b8774
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
141.0169 10 32
195.1339 10 32
195.1379 10 32
195.1418 10 32
195.1438 15 48
224.0626 10 32
224.0711 15 48
265.1449 10 32
267.2122 10 32
267.2191 46 147
267.2214 66 211
267.2237 76 243
267.226 138 440
267.2283 117 373
267.2306 127 405
267.2329 153 488
267.2352 153 488
267.2375 117 373
267.2398 76 243
267.2422 71 227
267.2444 61 195
267.2468 25 80
267.2491 31 99
267.2514 10 32
267.2537 15 48
267.256 15 48
277.201 10 32
277.2033 20 64
277.2104 20 64
277.2127 10 32
277.2151 15 48
277.2174 25 80
277.2198 10 32
277.2221 10 32
277.2245 15 48
277.2268 10 32
279.2297 15 48
283.2594 15 48
283.269 10 32
293.1714 10 32
295.2043 15 48
295.2115 36 115
295.214 41 131
295.2164 66 211
295.2188 122 389
295.2212 117 373
295.2236 148 472
295.2261 148 472
295.2285 138 440
295.2309 148 472
295.2333 117 373
295.2358 71 227
295.2382 25 80
295.2406 51 163
295.243 36 115
295.2455 15 48
295.2479 15 48
295.2503 15 48
295.2527 20 64
295.2576 10 32
295.2697 10 32
374.9903 10 32
457.0102 10 32
492.3006 10 32
492.3037 10 32
492.31 20 64
492.3131 20 64
492.3162 15 48
492.3319 10 32
492.3381 10 32
517.0131 10 32
520.2972 10 32
520.3004 10 32
520.3068 10 32
520.3101 10 32
520.3133 10 32
520.3165 20 64
699.4398 10 32
768.1594 10 32
770.4723 21 67
770.4762 15 48
770.4801 21 67
770.4841 41 131
770.488 62 198
770.4919 52 166
770.4958 83 265
770.4997 109 348
770.5036 109 348
770.5076 125 399
770.5115 141 450
770.5154 225 718
770.5193 225 718
770.5232 221 705
770.5271 278 887
770.5311 205 654
770.535 247 788
770.5389 313 999
770.5428 246 785
770.5467 268 855
770.5507 267 852
770.5546 236 753
770.5585 189 603
770.5624 163 520
770.5663 147 469
770.5702 74 236
770.5742 68 217
770.5781 77 246
770.582 62 198
770.5859 46 147
770.5898 20 64
770.5938 20 64
770.5977 15 48
770.6016 10 32
770.6055 15 48
770.6133 10 32
771.5576 10 32
771.5732 10 32
785.5259 10 32
844.5498 15 48
844.5539 15 48
844.558 15 48
844.5621 10 32
844.5662 31 99
844.5703 36 115
844.5744 20 64
844.5785 20 64
844.5826 20 64
844.5867 15 48
844.5908 15 48
844.5949 15 48
844.6031 15 48
844.6072 36 115
844.6113 10 32
844.6195 20 64
844.6277 10 32
844.6318 15 48
//