ACCESSION: MSBNK-RIKEN_IMS-LQA00271
RECORD_TITLE: PE(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$NAME: PE(18:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.072
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-21-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-20-19-22-26-30-34-41(45)33-29-25-10-8-6-4-2/h20,22-23,25-26,29-30,32,34,37,41-42,45H,3-19,21,24,27-28,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b23-20-,26-22-,29-25-,34-30+,37-32-
CH$LINK: INCHIKEY MGODIQYTYGWFSP-CLUXBNISSA-N
CH$LINK: PUBCHEM CID:134749381

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$FOCUSED_ION: PRECURSOR_M/Z 766.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0004100900-dde6a953805b0dce11c3
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  78.96708 20 43
  140.01 31 67
  140.0117 20 43
  163.1079 20 43
  163.1097 20 43
  163.1115 31 67
  179.094 20 43
  179.0997 31 67
  179.1016 41 88
  179.1035 31 67
  179.1054 61 131
  179.1073 102 220
  179.1091 61 131
  179.111 31 67
  179.1129 31 67
  179.1148 20 43
  179.1167 51 110
  179.1186 31 67
  196.0328 31 67
  203.175 20 43
  203.181 20 43
  208.1017 20 43
  208.1098 31 67
  208.1119 31 67
  228.1964 20 43
  253.2111 20 43
  253.2133 20 43
  253.2178 20 43
  253.2223 31 67
  255.2313 31 67
  255.2336 20 43
  257.2098 20 43
  257.2211 41 88
  257.2234 31 67
  257.2256 41 88
  257.2279 51 110
  257.2301 20 43
  257.2324 20 43
  257.2346 51 110
  257.2369 20 43
  267.2605 20 43
  301.1974 20 43
  301.2072 51 110
  301.2097 31 67
  301.2121 82 177
  301.2145 51 110
  301.217 82 177
  301.2195 41 88
  301.2219 71 153
  301.2244 31 67
  301.2268 31 67
  301.2292 20 43
  301.2317 41 88
  301.2366 21 45
  318.2325 21 45
  319.0258 21 45
  319.1998 21 45
  319.2048 41 88
  319.2073 62 133
  319.2099 62 133
  319.2124 82 177
  319.2149 175 377
  319.2174 237 510
  319.2199 268 577
  319.2225 290 624
  319.225 352 758
  319.2275 290 624
  319.23 270 581
  319.2325 197 424
  319.2351 176 379
  319.2376 176 379
  319.2401 135 291
  319.2426 83 179
  319.2451 41 88
  319.2477 72 155
  319.2502 41 88
  319.2527 41 88
  347.2579 31 67
  446.2718 20 43
  446.2956 20 43
  446.2986 20 43
  446.3016 41 88
  446.3045 20 43
  446.3075 41 88
  446.3105 31 67
  446.3135 71 153
  446.3165 51 110
  446.3195 31 67
  446.3254 51 110
  464.2925 20 43
  464.2986 51 110
  464.3016 20 43
  464.3047 71 153
  464.3077 41 88
  464.3107 92 198
  464.3138 122 263
  464.3168 102 220
  464.3199 122 263
  464.3229 31 67
  464.3259 92 198
  464.329 82 177
  464.332 20 43
  464.3351 41 88
  464.3381 31 67
  464.3412 20 43
  464.3442 31 67
  766.4015 21 45
  766.4718 41 88
  766.4913 31 67
  766.4952 104 224
  766.4991 105 226
  766.5031 149 321
  766.507 117 252
  766.5109 180 388
  766.5148 191 411
  766.5187 224 482
  766.5226 171 368
  766.5265 363 782
  766.5304 302 650
  766.5343 355 764
  766.5382 464 999
  766.5421 379 816
  766.546 376 810
  766.5499 463 997
  766.5538 431 928
  766.5577 377 812
  766.5616 312 672
  766.5656 366 788
  766.5695 345 743
  766.5734 272 586
  766.5773 150 323
  766.5812 152 327
  766.5851 162 349
  766.589 64 138
  766.5929 97 209
  766.5968 53 114
  766.6007 11 24
  766.6046 54 116
  767.136 11 24
//