DL-DOPA(63-84-3) MS

Product NameDL-DOPA

CAS 63-84-3

Molecular FormulaC9H11NO4

Molecular Weight197.19

InChIInChI=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

InChIKey WTDRDQBEARUVNC-LURJTMIESA-N

SmilesC(O)(=O)[C@H](CC1=CC=C(O)C(O)=C1)N

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Mass

MS-NW-0427          
3-(3,4-dihydroxyphenyl)-DL-alanine
C9H11NO4            (Mass of molecular ion:    197)

   Source Temperature: 220 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      27.0       1.0
      28.0       4.2
      30.0       1.2
      39.0       2.0
      43.0       1.1
      44.0       1.1
      46.0       1.0
      51.0       5.3
      52.0       1.2
      53.0       3.4
      55.0       1.4
      57.0       1.5
      63.0       1.0
      65.0       1.1
      67.0       1.2
      74.0       5.4
      75.0       2.8
      76.0       2.1
      77.0       9.0
      78.0       2.0
      79.0       1.0
     105.0       2.2
     106.0       1.2
     107.0       2.2
     123.0     100.0
     124.0      13.1
     125.0       1.3
     151.0       1.5
     152.0       3.1
     197.0       6.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₁ N O₄	saturated in DMSO-d₆
3-(3,4-dihydroxyphenyl)-DL-alanine

    Assign.     Shift(ppm)

      B             6.666
      C             6.622
      D             6.488
      F             3.31
      G     *1      2.96
      J     *1      2.68
     
     J(G,F)=4.2Hz
     J(G,J)=-14.2Hz
     J(J,F)=8.3Hz
     The sample contains H2O.

     Hz     ppm     Int.

   2665.26   6.669    701
   2663.42   6.665    745
   2660.68   6.658    105
   2651.33   6.635    743
   2643.28   6.614   1000
   2597.67   6.500    442
   2595.65   6.495    419
   2589.61   6.480    339
   2587.78   6.476    328
   1355.25   3.392    855
   1328.87   3.326    777
   1328.51   3.325    783
   1328.14   3.324    775
   1324.29   3.314    766
   1320.26   3.304    726
   1192.23   2.984    229
   1191.86   2.983    225
   1190.03   2.978    141
   1188.38   2.974    232
   1187.83   2.973    234
   1186.19   2.969    122
   1177.94   2.948    288
   1175.75   2.942    175
   1175.01   2.941    192
   1173.91   2.938    255
   1173.55   2.937    255
   1082.88   2.710    255
   1074.64   2.689    255
   1073.17   2.686    156
   1072.81   2.685    145
   1072.26   2.683    139
   1068.78   2.675    328
   1066.94   2.670    181
   1060.53   2.654    208
   1059.98   2.653    187
   1059.07   2.650    118

KBr disc