ACCESSION: MSBNK-Kazusa-KZ000141
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_05041_P000058

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 826.372 sec

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

PK$SPLASH: splash10-02t9-1910000000-cbe52d63986b68a2cec0
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  83 1 1
  84 3 3
  85 2 2
  86 5 5
  87 6 6
  88 4 4
  89 69 69
  90 20 20
  91 408 408
  92 38 38
  93 15 15
  94 1 1
  95 2 2
  99 1 1
  101 7 7
  102 34 34
  103 90 90
  104 44 44
  105 102 102
  106 9 9
  107 3 3
  109 1 1
  110 17 17
  111 1 1
  113 3 3
  114 4 4
  115 314 314
  116 89 89
  117 801 801
  118 297 297
  119 221 221
  120 22 22
  121 4 4
  126 3 3
  127 19 19
  128 59 59
  129 49 49
  130 18 18
  131 74 74
  132 10 10
  133 7 7
  134 2 2
  135 2 2
  139 2 2
  141 8 8
  142 3 3
  143 9 9
  144 6 6
  145 98 98
  146 15 15
  147 7 7
  148 5 5
  149 3 3
  150 3 3
  151 1 1
  152 1 1
  155 1 1
  157 2 2
  158 5 5
  159 30 30
  160 999 999
  161 425 425
  162 52 52
  163 7 7
  164 1 1
  171 1 1
  173 1 1
  174 1 1
  175 3 3
  176 1 1
  177 4 4
  178 1 1
  187 2 2
  188 3 3
  189 3 3
  190 1 1
  191 28 28
  192 6 6
  193 16 16
  194 3 3
  195 1 1
  201 1 1
  203 1 1
  204 1 1
  205 50 50
  206 11 11
  207 4 4
  217 2 2
  218 1 1
  219 8 8
  220 25 25
  221 5 5
  222 1 1
  233 1 1
  234 150 150
  235 44 44
  236 11 11
  237 1 1
  248 1 1
  249 1 1
  261 1 1
  262 4 4
  263 174 174
  264 39 39
  265 11 11
  266 1 1
  277 4 4
  278 50 50
  279 11 11
  280 3 3
//