MassBank Record: KZ000087



 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000087
RECORD_TITLE: 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (2010.02.10, 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_01723_P000148

CH$NAME: o-Coumaric acid CH$NAME: 2-Coumaric acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H8O3 CH$EXACT_MASS: 164.04734 CH$SMILES: OC(=O)C=Cc(c1)c(O)ccc1 CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ CH$LINK: CAS 583-17-5 CH$LINK: KEGG C01772 CH$LINK: INCHIKEY PMOWTIHVNWZYFI-AATRIKPKSA-N CH$LINK: COMPTOX DTXSID10883240
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 1980.0 AC$CHROMATOGRAPHY: RETENTION_TIME 916.262 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0002-0910000000-9e0bdbf6d6389288e318 PK$NUM_PEAK: 122 PK$PEAK: m/z int. rel.int. 82 1 1 83 9 9 84 2 2 85 10 10 86 2 2 87 7 7 88 5 5 89 55 55 90 37 37 91 51 51 92 7 7 93 3 3 94 1 1 95 3 3 96 1 1 97 4 4 98 1 1 99 2 2 100 1 1 101 15 15 102 15 15 103 16 16 104 3 3 105 13 13 106 2 2 107 2 2 109 1 1 110 2 2 111 1 1 113 2 2 114 2 2 115 43 43 116 10 10 117 11 11 118 63 63 119 11 11 120 2 2 121 5 5 122 1 1 123 1 1 127 1 1 128 2 2 129 3 3 130 1 1 131 16 16 132 3 3 133 25 25 134 5 5 135 44 44 136 6 6 137 3 3 139 5 5 142 1 1 143 3 3 144 10 10 145 20 20 146 40 40 147 999 999 148 160 160 149 83 83 150 9 9 151 9 9 152 1 1 159 12 12 160 3 3 161 157 157 162 25 25 163 13 13 164 3 3 165 1 1 166 2 2 173 1 1 174 1 1 175 36 36 176 7 7 177 13 13 178 2 2 179 10 10 180 1 1 181 4 4 182 1 1 189 2 2 190 60 60 191 12 12 192 9 9 193 2 2 195 1 1 201 1 1 202 1 1 203 3 3 205 5 5 206 1 1 207 1 1 209 11 11 210 3 3 211 1 1 217 3 3 218 2 2 219 73 73 220 16 16 221 5 5 222 1 1 233 1 1 235 4 4 236 1 1 237 1 1 249 2 2 250 1 1 251 4 4 252 1 1 265 3 3 266 1 1 292 2 2 293 160 160 294 45 45 295 17 17 296 3 3 307 6 6 308 82 82 309 21 21 310 7 7 311 1 1 //

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