MassBank Record: KZ000173



 DOPA; GC-EI-TOF; MS; 4 TMS; BP:218 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000173
RECORD_TITLE: DOPA; GC-EI-TOF; MS; 4 TMS; BP:218
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_01400_P000115

CH$NAME: 3,4-Dihydroxy-L-phenylalanine CH$NAME: DOPA CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H11NO4 CH$EXACT_MASS: 197.06881 CH$SMILES: OC(=O)C([H])(N)Cc(c1)cc(O)c(O)c1 CH$IUPAC: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 CH$LINK: CAS 59-92-7 CH$LINK: KEGG C00355 CH$LINK: INCHIKEY WTDRDQBEARUVNC-LURJTMIESA-N CH$LINK: COMPTOX DTXSID9023209
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 2138.0 AC$CHROMATOGRAPHY: RETENTION_TIME 973.513 sec
MS$FOCUSED_ION: BASE_PEAK 218 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-014i-0790000000-b2f7f063a2c8197c7edd PK$NUM_PEAK: 166 PK$PEAK: m/z int. rel.int. 82 5 5 83 5 5 84 8 8 85 6 6 86 26 26 87 10 10 88 3 3 89 8 8 90 3 3 91 13 13 92 3 3 93 4 4 95 4 4 97 2 2 98 2 2 99 5 5 100 278 278 101 54 54 102 23 23 103 29 29 104 15 15 105 21 21 106 2 2 107 2 2 109 1 1 111 1 1 113 2 2 114 1 1 115 17 17 116 6 6 117 19 19 118 6 6 119 17 17 120 2 2 121 3 3 123 1 1 128 2 2 129 6 6 130 51 51 131 38 38 132 36 36 133 45 45 134 8 8 135 8 8 136 2 2 137 2 2 142 1 1 143 2 2 144 4 4 145 4 4 146 7 7 147 162 162 148 28 28 149 44 44 150 7 7 151 7 7 152 1 1 153 1 1 157 1 1 158 4 4 159 7 7 160 7 7 161 8 8 162 4 4 163 17 17 164 3 3 165 6 6 166 5 5 167 2 2 172 4 4 173 2 2 174 6 6 175 4 4 176 2 2 177 8 8 178 3 3 179 176 176 180 32 32 181 32 32 182 5 5 183 1 1 184 1 1 188 2 2 189 1 1 190 4 4 191 13 13 192 4 4 193 7 7 194 2 2 195 3 3 196 1 1 202 2 2 203 11 11 204 3 3 205 3 3 206 2 2 207 6 6 208 2 2 209 4 4 210 1 1 216 1 1 217 4 4 218 999 999 219 209 209 220 94 94 221 14 14 222 3 3 223 4 4 224 1 1 233 1 1 234 1 1 235 1 1 236 1 1 237 7 7 238 2 2 239 1 1 248 2 2 249 1 1 250 1 1 251 3 3 252 1 1 253 2 2 264 1 1 265 6 6 266 4 4 267 116 116 268 38 38 269 14 14 270 2 2 278 1 1 279 2 2 280 33 33 281 13 13 282 4 4 291 6 6 292 2 2 293 1 1 294 1 1 295 3 3 296 1 1 306 2 2 307 2 2 308 1 1 352 1 1 353 2 2 354 2 2 355 1 1 366 1 1 367 9 9 368 41 41 369 16 16 370 7 7 371 1 1 378 1 1 379 2 2 380 9 9 381 4 4 382 1 1 441 2 2 442 8 8 443 4 4 444 2 2 469 1 1 470 5 5 471 2 2 472 1 1 //

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