ACCESSION: MSBNK-Kazusa-KZ000173
RECORD_TITLE: DOPA; GC-EI-TOF; MS; 4 TMS; BP:218
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
//