ACCESSION: MSBNK-RIKEN_IMS-LQA00157
RECORD_TITLE: PC(18:1e/9-HODE); LC-ESI-QTOF; MS2
DATE: 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: 786.131
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
//