ACCESSION: MSBNK-RIKEN_IMS-LQA00283
RECORD_TITLE: PE(18:2e/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$NAME: PE(18:2e/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₆NO₈P
CH$EXACT_MASS: 741.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-17-18-21-24-28-32-39(43)31-27-6-4-2/h20-21,23-24,28,30,32,35,39-40,43H,3-19,22,25-27,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/b23-20-,24-21-,32-28+,35-30-
CH$LINK: INCHIKEY FQINLTWPVFVLFD-OANKKALCSA-N
CH$LINK: PUBCHEM CID:134730515

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$FOCUSED_ION: PRECURSOR_M/Z 740.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090100600-6cbbe786293cb6ae1890
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  78.96277 20 42
  140.0104 20 42
  141.0089 20 42
  195.1324 20 42
  195.1344 31 65
  195.1363 51 107
  195.1403 20 42
  195.1422 61 129
  195.1442 20 42
  195.1462 41 86
  195.1541 31 65
  271.0063 20 42
  277.2085 41 86
  277.2108 31 65
  277.2132 61 129
  277.2155 41 86
  277.2179 31 65
  277.2202 31 65
  277.2226 61 129
  277.2296 31 65
  277.232 20 42
  293.208 21 44
  293.2249 21 44
  294.3035 21 44
  294.3253 21 44
  294.9429 21 44
  294.9793 21 44
  295.2023 21 44
  295.2047 51 107
  295.2071 72 152
  295.2095 41 86
  295.212 114 240
  295.2144 134 282
  295.2168 177 373
  295.2192 420 885
  295.2216 314 662
  295.2241 419 883
  295.2265 432 910
  295.2289 326 687
  295.2314 474 999
  295.2338 347 731
  295.2362 252 531
  295.2386 147 310
  295.2411 157 331
  295.2435 106 223
  295.2459 83 175
  295.2483 42 89
  295.2508 11 23
  295.2532 11 23
  295.2556 31 65
  325.018 20 42
  444.2779 20 42
  444.2809 31 65
  444.2868 31 65
  444.2987 41 86
  444.3017 31 65
  462.2742 20 42
  462.2772 20 42
  462.2833 41 86
  462.2863 31 65
  462.2893 41 86
  462.2924 51 107
  462.2954 92 194
  462.2984 41 86
  462.3015 41 86
  462.3045 31 65
  462.3075 61 129
  462.3136 31 65
  462.3167 41 86
  462.3197 20 42
  462.3257 20 42
  740.4835 93 196
  740.4873 62 131
  740.4911 145 306
  740.495 82 173
  740.4988 164 346
  740.5027 186 392
  740.5065 237 500
  740.5104 216 455
  740.5142 300 632
  740.518 145 306
  740.5219 270 569
  740.5257 240 506
  740.5295 156 329
  740.5334 166 350
  740.5372 145 306
  740.5411 176 371
  740.5449 177 373
  740.5488 176 371
  740.5526 145 306
  740.5564 41 86
  740.5602 41 86
  740.5641 61 129
  740.5679 92 194
  740.5718 61 129
  740.5756 20 42
//