ACCESSION: MSBNK-RIKEN_IMS-LQA00148
RECORD_TITLE: PC(18:1e/12-HETE); 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$NAME: PC(18:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₄NO₈P
CH$EXACT_MASS: 810.153
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-26-23-22-25-29-33-37-44(48)36-32-28-13-11-9-7-2/h23,25-26,28-29,32-33,35,37,40,44-45,48H,6-22,24,27,30-31,34,36,38-39,41-43H2,1-5H3/b26-23-,29-25-,32-28-,37-33+,40-35-
CH$LINK: INCHIKEY IKXQCVONERORJY-AEOJDKGHSA-N
CH$LINK: PUBCHEM CID:134738393

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$FOCUSED_ION: PRECURSOR_M/Z 868.6073082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0002000910-78939a874c2abb1b599c
PK$NUM_PEAK: 153
PK$PEAK: m/z int. rel.int.
  163.1055 31 61
  163.1163 31 61
  179.0972 20 39
  179.0991 31 61
  179.101 20 39
  179.1029 51 100
  179.1048 20 39
  179.1066 31 61
  179.1085 31 61
  179.1104 41 81
  179.1123 31 61
  179.1161 20 39
  208.1052 20 39
  208.1093 20 39
  208.1113 31 61
  257.2229 20 39
  257.2274 20 39
  257.2365 20 39
  269.259 20 39
  277.212 20 39
  301.2019 20 39
  301.2044 31 61
  301.2068 20 39
  301.2093 61 120
  301.2142 20 39
  301.2166 20 39
  301.2191 51 100
  301.2215 51 100
  301.224 20 39
  301.2264 31 61
  301.2289 20 39
  303.2231 20 39
  319.207 41 81
  319.2095 41 81
  319.212 31 61
  319.2146 31 61
  319.2171 51 100
  319.2196 71 140
  319.2221 92 181
  319.2246 173 340
  319.2272 82 161
  319.2297 92 181
  319.2322 204 401
  319.2347 163 321
  319.2372 61 120
  319.2398 41 81
  319.2423 71 140
  319.2448 51 100
  319.2473 20 39
  319.2498 31 61
  403.2589 20 39
  421.2751 20 39
  474.3305 20 39
  474.3336 20 39
  474.3367 20 39
  474.3459 20 39
  474.349 20 39
  492.3212 20 39
  492.3243 20 39
  492.3337 31 61
  492.3369 51 100
  492.34 31 61
  492.3431 20 39
  492.3463 31 61
  492.3525 41 81
  492.3557 31 61
  492.3588 20 39
  492.3619 41 81
  492.365 41 81
  492.3682 20 39
  492.3713 31 61
  492.3744 20 39
  723.4794 20 39
  746.8922 21 41
  749.5283 20 39
  793.5441 21 41
  794.5023 20 39
  794.5103 31 61
  794.5142 51 100
  794.5182 20 39
  794.5222 21 41
  794.5262 114 224
  794.5302 73 144
  794.5341 106 208
  794.5381 148 291
  794.5421 179 352
  794.546 212 417
  794.55 299 588
  794.554 313 616
  794.558 205 403
  794.562 292 574
  794.5659 442 869
  794.5699 422 830
  794.5739 463 911
  794.5779 410 806
  794.5818 433 852
  794.5858 411 808
  794.5898 377 741
  794.5938 508 999
  794.5978 281 553
  794.6017 269 529
  794.6057 109 214
  794.6097 258 507
  794.6136 118 232
  794.6176 86 169
  794.6216 86 169
  794.6256 139 273
  794.6296 75 147
  794.6335 65 128
  794.6375 21 41
  794.6415 20 39
  794.6495 11 22
  795.5486 20 39
  795.5566 31 61
  795.5605 20 39
  795.5645 11 22
  795.5725 31 61
  795.5804 31 61
  795.5884 20 39
  808.5874 31 61
  808.5914 20 39
  868.5049 31 61
  868.5257 41 81
  868.5298 20 39
  868.5341 20 39
  868.5382 41 81
  868.5424 41 81
  868.5465 61 120
  868.5507 41 81
  868.5548 61 120
  868.559 20 39
  868.5673 41 81
  868.5715 20 39
  868.5839 20 39
  868.5881 41 81
  868.5922 41 81
  868.5964 51 100
  868.6006 20 39
  868.6047 31 61
  868.6089 51 100
  868.613 31 61
  868.6172 41 81
  868.6213 41 81
  868.6255 20 39
  868.6297 41 81
  868.6339 41 81
  868.638 31 61
  868.6505 20 39
  869.5198 20 39
  869.524 31 61
  869.5323 20 39
  869.5406 20 39
  869.5573 20 39
//