MassBank Record: KZ000037



 Ibuprofen; GC-EI-TOF; MS; 1 TMS; BP:160 
Mass Spectrum
Chemical Structure


ACCESSION: KZ000037
RECORD_TITLE: Ibuprofen; GC-EI-TOF; MS; 1 TMS; BP:160
DATE: 2011.05.06 (Created 2009.03.11)
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
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$NUM_PEAK: 103 PK$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 //