ACCESSION: MSBNK-RIKEN-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
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$CHROMATOGRAPHY: RETENTION_INDEX 2087.8
AC$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
//