ACCESSION: MSBNK-Osaka_Univ-OUF00355
RECORD_TITLE: Methyldopa; GC-EI-TOF; MS; n TMS; RT:820.671 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Methyl Dopa
CH$NAME: Methyldopa
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₃NO₄
CH$EXACT_MASS: 211.08446
CH$SMILES: OC(=O)C(C)(N)Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
CH$LINK: CAS 555-30-6
CH$LINK: CHEBI 103730
CH$LINK: CHEMSPIDER 35562
CH$LINK: KEGG C07194
CH$LINK: PUBCHEM CID:38853
CH$LINK: INCHIKEY CJCSPKMFHVPWAR-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID5023295

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2130.451
AC$CHROMATOGRAPHY: RETENTION_TIME 820.671 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-001i-0690000000-f54d986a8144f4a79b82
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  85 2 2
  86 1 1
  87 4 4
  88 1 1
  89 4 4
  90 1 1
  91 6 6
  92 1 1
  93 1 1
  95 1 1
  97 1 1
  98 2 2
  99 4 4
  100 22 22
  101 4 4
  102 4 4
  103 14 14
  104 10 10
  105 9 9
  106 1 1
  113 2 2
  114 330 330
  115 51 51
  116 24 24
  117 12 12
  118 3 3
  119 10 10
  120 1 1
  121 1 1
  128 2 2
  129 4 4
  130 4 4
  131 24 24
  132 14 14
  133 33 33
  134 6 6
  135 5 5
  136 1 1
  142 2 2
  143 2 2
  144 25 25
  145 6 6
  146 9 9
  147 136 136
  148 25 25
  149 30 30
  150 6 6
  151 3 3
  158 2 2
  159 2 2
  160 14 14
  161 7 7
  162 3 3
  163 10 10
  164 2 2
  165 4 4
  166 1 1
  167 1 1
  172 5 5
  173 3 3
  174 28 28
  175 7 7
  176 3 3
  177 5 5
  178 2 2
  179 94 94
  180 18 18
  181 7 7
  182 1 1
  188 9 9
  189 4 4
  190 3 3
  191 6 6
  192 2 2
  193 5 5
  194 1 1
  195 3 3
  196 1 1
  202 1 1
  203 1 1
  204 1 1
  205 4 4
  206 1 1
  207 3 3
  208 1 1
  209 3 3
  210 1 1
  216 3 3
  217 9 9
  218 4 4
  219 2 2
  220 1 1
  221 1 1
  222 1 1
  223 2 2
  231 3 3
  232 999 999
  233 237 237
  234 99 99
  235 17 17
  236 4 4
  237 7 7
  238 2 2
  239 1 1
  248 1 1
  251 1 1
  252 1 1
  253 1 1
  264 1 1
  265 2 2
  267 25 25
  268 17 17
  269 7 7
  270 1 1
  293 1 1
  294 23 23
  295 14 14
  296 4 4
  297 1 1
  304 1 1
  305 2 2
  306 1 1
  311 1 1
  320 1 1
  353 1 1
  368 1 1
  369 1 1
  381 1 1
  382 15 15
  383 12 12
  384 5 5
  385 1 1
  393 1 1
  394 10 10
  395 8 8
  396 3 3
  397 1 1
  455 1 1
  456 8 8
  457 8 8
  458 5 5
  459 2 2
  483 1 1
  484 7 7
  485 6 6
  486 3 3
  487 1 1
//