ACCESSION: MSBNK-RIKEN_IMS-LQA00229
RECORD_TITLE: PE(18:0/10-HDoHE); 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$NAME: PE(18:0/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₈NO₉P
CH$EXACT_MASS: 808.093
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-24-27-31-35-42(47)34-30-26-22-20-14-12-10-8-6-4-2/h6,8,12,14,22,25-27,29-31,34,42-43,47H,3-5,7,9-11,13,15-21,23-24,28,32-33,35-41,46H2,1-2H3,(H,50,51)/b8-6-,14-12-,26-22-,29-25-,31-27-,34-30+
CH$LINK: INCHIKEY IFLZUGHHYGVYEX-DFYBDFPKSA-N
CH$LINK: PUBCHEM CID:134737816

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$FOCUSED_ION: PRECURSOR_M/Z 806.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0031000090-8bf7f90bfab8d3acd531
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  135.1233 20 57
  140.0133 31 89
  153.0819 31 89
  153.0889 41 118
  153.0907 41 118
  153.0941 41 118
  161.128 20 57
  161.1298 31 89
  181.0858 20 57
  181.0915 41 118
  190.1313 31 89
  196.0365 20 57
  196.0404 20 57
  253.2218 31 89
  255.2308 20 57
  271.2212 20 57
  271.2259 20 57
  281.2151 20 57
  281.2223 102 293
  281.2246 41 118
  281.227 41 118
  281.2294 41 118
  281.2317 41 118
  281.2341 20 57
  281.2388 20 57
  281.2412 31 89
  281.2506 20 57
  281.2601 20 57
  283.2418 20 57
  283.249 20 57
  283.2513 71 204
  283.2537 112 322
  283.2561 122 350
  283.2585 133 382
  283.2608 61 175
  283.2632 153 439
  283.2656 133 382
  283.2679 112 322
  283.2703 102 293
  283.2727 92 264
  283.2751 61 175
  283.2774 51 146
  283.2822 31 89
  284.271 20 57
  299.2458 20 57
  325.2167 31 89
  325.2243 31 89
  343.2067 20 57
  343.2093 61 175
  343.2119 41 118
  343.2145 20 57
  343.2171 31 89
  343.2197 41 118
  343.2224 71 204
  343.225 20 57
  343.2276 61 175
  343.2302 92 264
  343.2328 31 89
  343.2354 71 204
  343.238 20 57
  462.2837 20 57
  471.0405 20 57
  480.269 20 57
  480.2876 20 57
  480.2907 20 57
  480.2969 20 57
  480.3 20 57
  480.3031 20 57
  480.3062 20 57
  480.3093 31 89
  480.3123 31 89
  480.3154 51 146
  480.3185 41 118
  732.4868 20 57
  732.5249 31 89
  805.5848 21 60
  806.4581 20 57
  806.462 41 118
  806.4741 20 57
  806.4781 51 146
  806.4821 103 296
  806.4861 72 207
  806.4901 83 238
  806.4941 114 327
  806.4981 62 178
  806.5021 167 479
  806.5062 126 362
  806.5101 240 689
  806.5142 200 574
  806.5182 347 996
  806.5222 222 637
  806.5262 315 904
  806.5302 348 999
  806.5342 263 755
  806.5382 253 726
  806.5422 232 666
  806.5462 264 758
  806.5502 338 970
  806.5542 180 517
  806.5582 254 729
  806.5623 147 422
  806.5662 105 301
  806.5703 157 451
  806.5743 32 92
  806.5782 52 149
  806.5823 62 178
  806.5863 21 60
  806.5903 42 121
  806.5943 31 89
  806.6023 20 57
  807.5242 20 57
  807.5363 20 57
  807.5403 31 89
//