13073-35-3

L-乙硫胺酸(13073-35-3)質(zhì)譜(MS)

產(chǎn)品名稱:L-乙硫胺酸

CAS:13073-35-3

分子式:C6H13NO2S

分子量: 163.24

InChI:InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1

InChIKey: GGLZPLKKBSSKCX-YFKPBYRVSA-N

Smiles:C(O)(=O)[C@H](CCSCC)N

Mass

MS-NW-9321          
S-ethyl-L-homocysteine
C6H13NO2S           (Mass of molecular ion:    163)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       2.4
      18.0      13.1
      26.0       1.7
      27.0      10.7
      28.0      25.2
      29.0      18.7
      30.0       7.3
      34.0       1.4
      35.0       4.3
      39.0       1.8
      41.0      10.1
      42.0       8.4
      43.0       6.6
      44.0       5.7
      45.0       7.6
      46.0       4.7
      47.0      30.6
      48.0       1.9
      49.0       1.5
      54.0       5.2
      55.0      39.7
      56.0      55.7
      57.0      17.3
      58.0      10.0
      59.0       6.2
      60.0       3.8
      61.0      38.8
      62.0       9.0
      63.0       2.2
      67.0       1.4
      70.0       3.5
      73.0       3.0
      74.0      49.0
      75.0     100.0
      76.0       5.8
      77.0       4.0
      83.0      58.9
      84.0       4.9
      85.0       1.7
      86.0       5.3
      87.0       3.1
      88.0      12.9
      89.0      27.7
      90.0       3.6
      91.0       2.2
      99.0       2.8
     100.0       4.6
     101.0      40.6
     102.0       3.6
     103.0       8.4
     116.0      47.8
     117.0       5.7
     118.0      18.3
     119.0       1.5
     128.0       6.3
     134.0       4.3
     145.0      55.4
     146.0       8.9
     147.0       3.7
     163.0      42.9
     164.0       7.2
     165.0       2.5

90 MHz in D2O

¹H NMR	89.56 MHz
C₆ H₁₃ N O₂ S	saturated in D₂O
S-ethyl-L-homocysteine

    Assign.     Shift(ppm)

      B             3.850
      C             2.67
      D             2.62
      E          2.28 to 2.00
      F             1.242
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    351.38   3.924    152
    345.50   3.858    231
    345.06   3.853    229
    339.06   3.786    195
    249.13   2.782    136
    247.94   2.769    134
    246.06   2.748    134
    245.50   2.742    145
    244.50   2.731     66
    243.94   2.724     64
    241.06   2.692    392
    238.19   2.660    496
    236.19   2.638     80
    235.50   2.630     78
    233.75   2.610    302
    233.19   2.604    338
    231.38   2.584    348
    230.75   2.577    561
    228.25   2.549     58
    223.94   2.501    176
    223.31   2.494    199
    202.56   2.262    203
    200.00   2.234     71
    197.06   2.201    208
    195.69   2.186    173
    194.75   2.175    136
    194.44   2.172    147
    193.75   2.164    141
    192.31   2.148     67
    191.13   2.135    118
    189.63   2.118    122
    188.56   2.106    133
    188.06   2.100    162
    182.69   2.040     83
    180.06   2.011     73
    118.56   1.324    550
    111.38   1.244   1000
    111.00   1.240    955
    108.44   1.211     61
    108.13   1.208     57
    103.81   1.160    433

KBr disc