6028-28-0

DL-Threonine hydrate(2:1)(6028-28-0) MS

Product NameDL-Threonine hydrate(2:1)

CAS 6028-28-0

Molecular FormulaC4H9NO3

Molecular Weight119.12

InChIInChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/s3

InChIKey AYFVYJQAPQTCCC-SAIMQKSHNA-N

Smiles[C@H](N)(C(=O)O)[C@@H](O)C |&1:0,5,r|

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DL-Threonine hydrate(2:1)(6028-28-0) MS
Mass

MS-NW-0339          
DL-threonine
C4H9NO3             (Mass of molecular ion:    119)

   Source Temperature: 190 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      14.0       2.6
      15.0       9.0
      16.0       1.4
      17.0       3.2
      18.0      14.9
      19.0       2.9
      25.0       1.0
      26.0       4.7
      27.0      12.6
      28.0      56.6
      29.0      49.8
      30.0      36.8
      31.0       1.7
      39.0       2.7
      40.0       1.8
      41.0       3.5
      42.0       6.1
      43.0      19.7
      44.0      21.2
      45.0      25.3
      46.0       3.3
      52.0       1.6
      54.0       5.3
      55.0       3.6
      56.0      21.9
      57.0      95.1
      58.0       9.8
      59.0       2.4
      60.0       2.2
      72.0       1.6
      74.0      25.7
      75.0     100.0
      76.0       3.1
      83.0       1.1
     101.0       1.6
     104.0       2.9

90 MHz in D2O

DL-Threonine hydrate(2:1)(6028-28-0) MS

¹H NMR	89.56 MHz
C₄ H₉ N O₃	0.047 g : 0.5 ml D₂O
DL-threonine

    Assign.     Shift(ppm)

      B             4.258
      C             3.595
      D             1.331
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    394.13   4.401     39
    389.25   4.347     47
    387.56   4.328    119
    382.63   4.273    141
    380.94   4.254    133
    376.06   4.199    146
    374.31   4.180     54
    369.56   4.127     46
    324.31   3.622    513
    321.81   3.594     46
    319.44   3.567    448
    122.50   1.368   1000
    115.94   1.295    957

in D2O