516-06-3

DL-Valine(516-06-3) MS

Product NameDL-Valine

CAS 516-06-3

Molecular FormulaC5H11NO2

Molecular Weight117.15

InChIInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N

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

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DL-Valine(516-06-3) MS
Mass

MS-NW-0245          
DL-valine
C5H11NO2            (Mass of molecular ion:    117)

   Source Temperature: 200 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      18.0       2.6
      27.0       6.7
      28.0      19.6
      29.0      10.8
      30.0       8.1
      39.0       6.7
      41.0       8.4
      42.0       2.8
      43.0       7.2
      44.0       1.2
      45.0       1.5
      46.0       5.4
      53.0       1.1
      54.0       2.1
      55.0      28.7
      56.0       9.8
      57.0      19.1
      58.0       3.2
      69.0       1.0
      70.0       2.5
      72.0     100.0
      73.0       5.7
      74.0      34.5
      75.0      14.0
      84.0       1.0

90 MHz in D2O

DL-Valine(516-06-3) MS

¹H NMR	89.56 MHz
C₅ H₁₁ N O₂	0.04 g : 0.5 ml D₂O
DL-valine

    Assign.     Shift(ppm)

      B             3.608
      C             2.26
      D     *1      1.045
      E     *1      0.995
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    325.50   3.635    468
    321.13   3.586    502
    213.56   2.385     50
    209.13   2.336     49
    206.56   2.307     74
    202.13   2.257     70
    199.44   2.227     67
    195.25   2.181     63
    192.50   2.150     40
     97.00   1.084    909
     92.38   1.032   1000
     90.00   1.005    856
     85.44   0.954    834

in D2O