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
//