MassBank Record: PR010128



 DOPA; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010128
RECORD_TITLE: DOPA; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4-Dihydroxy-L-phenylalanine CH$NAME: L-Dopa CH$NAME: Levodopa CH$NAME: L-beta-(3,4-Dihydroxyphenyl)alanine CH$NAME: Dihydroxy-L-phenylalanine CH$NAME: 3-Hydroxy-L-tyrosine 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: CHEBI 15765 CH$LINK: CHEMPDB DAH CH$LINK: KEGG C00355 CH$LINK: NIKKAJI J9.225H CH$LINK: PUBCHEM 3648
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$CHROMATOGRAPHY: RETENTION_INDEX 2087.8 AC$CHROMATOGRAPHY: RETENTION_TIME 493.683 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C21H43NO4Si4 MS$FOCUSED_ION: DERIVATIVE_MASS 485.22692 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00xr-9350000000-b0cc4636931d2de64d81 PK$NUM_PEAK: 135 PK$PEAK: m/z int. rel.int. 60 3 3 61 5 5 63 1 1 65 1 1 66 1 1 67 1 1 70 4 4 71 3 3 72 14 14 73 999 999 74 87 87 75 59 59 76 5 5 77 15 15 78 3 3 79 4 4 82 1 1 83 2 2 84 2 2 85 2 2 86 7 7 87 2 2 89 2 2 91 4 4 92 1 1 93 1 1 95 1 1 97 1 1 98 1 1 99 1 1 100 109 109 101 21 21 102 8 8 103 9 9 104 6 6 105 7 7 107 1 1 115 6 6 116 2 2 117 7 7 118 2 2 119 6 6 120 1 1 121 1 1 122 1 1 128 1 1 129 2 2 130 14 14 131 14 14 132 14 14 133 18 18 134 3 3 135 3 3 136 1 1 137 1 1 144 1 1 145 1 1 146 3 3 147 66 66 148 12 12 149 15 15 150 3 3 151 2 2 158 1 1 159 2 2 160 3 3 161 3 3 162 1 1 163 6 6 164 1 1 165 2 2 166 2 2 167 1 1 172 1 1 174 3 3 175 1 1 176 1 1 177 3 3 178 1 1 179 68 68 180 12 12 181 13 13 182 2 2 188 1 1 190 1 1 191 5 5 192 1 1 193 2 2 195 1 1 202 1 1 203 4 4 204 1 1 205 1 1 207 2 2 209 1 1 217 1 1 218 537 537 219 101 101 220 45 45 221 6 6 222 1 1 223 1 1 237 2 2 251 1 1 265 2 2 266 1 1 267 57 57 268 19 19 269 7 7 270 1 1 279 1 1 280 15 15 281 6 6 282 2 2 291 3 3 292 1 1 295 1 1 306 1 1 353 1 1 354 1 1 367 3 3 368 26 26 369 9 9 370 4 4 371 1 1 380 5 5 381 2 2 382 1 1 442 5 5 443 2 2 444 1 1 470 4 4 471 2 2 472 1 1 485 1 1 //