S-Methyl-L-cysteine(1187-84-4) MS

Product NameS-Methyl-L-cysteine

CAS 1187-84-4

Molecular FormulaC4H9NO2S

Molecular Weight135.18

InChIInChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

InChIKey IDIDJDIHTAOVLG-VKHMYHEASA-N

SmilesC(O)(=O)[C@H](CSC)N

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Mass

MS-NW-4973          
S-methyl-L-cysteine
C4H9NO2S            (Mass of molecular ion:    135)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      14.0       1.1
      15.0       7.8
      17.0       1.1
      18.0       4.9
      19.0       1.3
      27.0       8.9
      28.0      31.6
      29.0       2.6
      30.0      12.0
      35.0      11.1
      40.0       1.5
      41.0       5.4
      42.0      20.0
      43.0      36.1
      44.0       9.0
      45.0      10.8
      46.0      10.5
      47.0      11.8
      48.0       3.7
      49.0       1.0
      56.0       1.6
      57.0       1.5
      58.0       1.5
      59.0       1.6
      60.0       1.2
      61.0     100.0
      62.0      71.6
      63.0       6.5
      64.0       3.4
      70.0       1.0
      73.0       2.4
      74.0      58.3
      75.0       8.5
      87.0      11.7
      88.0       1.3
      89.0       1.2
      90.0      37.7
      91.0       1.8
      92.0       1.7
     103.0       1.1
     118.0       3.9
     135.0      30.2
     136.0       2.0
     137.0       1.6

400 MHz in D2O

¹H NMR	399.65 MHz
C₄ H₉ N O₂ S	0.035 g : 0.5 ml D₂O
S-methyl-L-cysteine

    Assign.     Shift(ppm)

      A             3.947
      B     *1      3.098
      C     *1      3.013
      D             2.162
     
     THE SOLVENT PEAK SUPPRESSED.

     Hz     ppm     Int.

   1583.50   3.963     71
   1579.22   3.952     78
   1575.81   3.943     85
   1571.53   3.933     75
   1250.49   3.129     42
   1246.22   3.119     46
   1235.72   3.093     95
   1231.45   3.082     90
   1212.77   3.035     90
   1205.08   3.016     86
   1197.88   2.998     42
   1190.19   2.979     42
    864.26   2.163   1000

in D2O