MassBank Record: KZ000174



 3,4-Dihydroxyphenylacetic acid; GC-EI-TOF; MS; 3 TMS; BP:179 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000174
RECORD_TITLE: 3,4-Dihydroxyphenylacetic acid; GC-EI-TOF; MS; 3 TMS; BP:179
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_01401_P000136

CH$NAME: 3,4-Dihydroxyphenylacetic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H8O4 CH$EXACT_MASS: 168.04226 CH$SMILES: OC(=O)Cc(c1)cc(O)c(O)c1 CH$IUPAC: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CH$LINK: CAS 102-32-9 CH$LINK: KEGG C01161 CH$LINK: INCHIKEY CFFZDZCDUFSOFZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9074430
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 1938.3 AC$CHROMATOGRAPHY: RETENTION_TIME 899.412 sec
MS$FOCUSED_ION: BASE_PEAK 179 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-004i-0942000000-54f714e694a7c3daeaf4 PK$NUM_PEAK: 152 PK$PEAK: m/z int. rel.int. 82 6 6 83 9 9 84 4 4 85 6 6 86 1 1 87 7 7 88 2 2 89 15 15 90 5 5 91 30 30 92 5 5 93 5 5 95 8 8 96 1 1 97 4 4 99 9 9 100 1 1 101 3 3 102 6 6 103 30 30 104 96 96 105 38 38 106 3 3 107 3 3 109 2 2 111 2 2 113 2 2 115 19 19 116 4 4 117 21 21 118 8 8 119 42 42 120 6 6 121 7 7 122 1 1 123 3 3 129 2 2 131 26 26 132 5 5 133 46 46 134 7 7 135 24 24 136 4 4 137 3 3 143 2 2 145 5 5 146 1 1 147 68 68 148 14 14 149 76 76 150 18 18 151 9 9 152 2 2 153 2 2 157 1 1 159 2 2 160 1 1 161 11 11 162 5 5 163 29 29 164 7 7 165 5 5 166 1 1 167 1 1 173 1 1 175 4 4 176 3 3 177 25 25 178 35 35 179 999 999 180 149 149 181 47 47 182 4 4 183 1 1 189 1 1 191 6 6 192 3 3 193 28 28 194 5 5 195 6 6 196 2 2 197 1 1 203 1 1 205 2 2 206 7 7 207 9 9 208 3 3 209 19 19 210 11 11 211 4 4 212 1 1 219 2 2 220 1 1 221 5 5 222 2 2 223 9 9 224 4 4 225 15 15 226 6 6 227 2 2 233 1 1 234 1 1 235 4 4 236 4 4 237 137 137 238 37 37 239 14 14 240 3 3 241 1 1 249 1 1 250 1 1 251 15 15 252 8 8 253 24 24 254 8 8 255 3 3 256 1 1 263 1 1 264 1 1 265 35 35 266 11 11 267 370 370 268 92 92 269 36 36 270 6 6 271 1 1 280 1 1 281 21 21 282 5 5 283 2 2 284 1 1 294 4 4 295 1 1 296 1 1 297 1 1 339 1 1 340 16 16 341 15 15 342 13 13 343 4 4 344 1 1 368 2 2 369 38 38 370 18 18 371 8 8 372 2 2 383 13 13 384 270 270 385 92 92 386 43 43 387 9 9 388 2 2 //

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