MassBank Record: KZ000141



 Ibuprofen; GC-EI-TOF; MS; 1 TMS; BP:160 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000141
RECORD_TITLE: Ibuprofen; GC-EI-TOF; MS; 1 TMS; BP:160
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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