ACCESSION: MSBNK-Kazusa-KZ000037
RECORD_TITLE: Ibuprofen; GC-EI-TOF; MS; 1 TMS; BP:160
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01525_P000130

CH$NAME: Ibuprofen
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)Cc(c1)ccc(c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
CH$LINK: CAS 15687-27-1
CH$LINK: KEGG C01588
CH$LINK: INCHIKEY HEFNNWSXXWATRW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020732

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1772.0
AC$CHROMATOGRAPHY: RETENTION_TIME 827.975 sec

MS$FOCUSED_ION: BASE_PEAK 160
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-02t9-1910000000-23f448d7be7d5cc35682
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  83 1 1
  84 2 2
  85 2 2
  86 5 5
  87 6 6
  88 4 4
  89 64 64
  90 19 19
  91 369 369
  92 34 34
  93 13 13
  94 1 1
  95 1 1
  99 1 1
  101 5 5
  102 27 27
  103 71 71
  104 36 36
  105 77 77
  106 7 7
  107 2 2
  109 1 1
  110 14 14
  111 1 1
  113 3 3
  114 4 4
  115 303 303
  116 88 88
  117 839 839
  118 312 312
  119 233 233
  120 22 22
  121 3 3
  126 3 3
  127 19 19
  128 56 56
  129 44 44
  130 16 16
  131 66 66
  132 9 9
  133 5 5
  134 1 1
  135 2 2
  139 2 2
  141 7 7
  142 3 3
  143 9 9
  144 6 6
  145 83 83
  146 14 14
  147 4 4
  148 3 3
  149 2 2
  150 2 2
  151 1 1
  157 2 2
  158 5 5
  159 29 29
  160 999 999
  161 457 457
  162 54 54
  163 6 6
  164 1 1
  173 1 1
  174 1 1
  175 2 2
  176 1 1
  177 3 3
  178 1 1
  187 2 2
  188 3 3
  189 1 1
  191 26 26
  192 6 6
  193 15 15
  194 2 2
  195 1 1
  204 1 1
  205 44 44
  206 10 10
  207 3 3
  217 1 1
  219 7 7
  220 22 22
  221 4 4
  222 1 1
  233 1 1
  234 172 172
  235 45 45
  236 11 11
  237 1 1
  248 1 1
  249 1 1
  261 1 1
  262 2 2
  263 216 216
  264 47 47
  265 12 12
  266 1 1
  277 4 4
  278 53 53
  279 11 11
  280 3 3
//