L-Alanyl-L-Glutamine(39537-23-0) ¹H NMR

Molecular FormulaC8H15N3O4

Molecular Weight217.22

InChIInChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

InChIKey HJCMDXDYPOUFDY-WHFBIAKZSA-N

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

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Mass

MS2016-05306CW      
L-alanyl-L-glutamine
C8H15N3O4           (Mass of molecular ion:    217)

   Source Temperature: 250 °C
   Sample Temperature:  25 °C
   Direct, 70 eV

      15.0       6.2
      16.0       5.0
      17.0       7.0
      18.0      21.0
      26.0       2.0
      27.0      10.2
      28.0      31.1
      29.0       3.9
      30.0       3.6
      32.0       1.4
      39.0       3.6
      40.0       1.7
      41.0      15.2
      42.0      14.8
      43.0       6.9
      44.0     100.0
      45.0       3.4
      54.0       4.6
      55.0      10.4
      56.0      14.1
      57.0       3.7
      59.0      17.0
      68.0       2.0
      69.0       2.6
      70.0       4.4
      71.0       1.9
      72.0       4.3
      73.0       6.9
      82.0       2.5
      83.0       5.3
      84.0      36.3
      85.0      12.4
      86.0       1.2
      97.0       3.6
      98.0       2.2
      99.0       3.5
     100.0       1.4
     101.0       2.1
     109.0       2.0
     110.0       1.0
     111.0       3.6
     112.0       3.7
     113.0       7.8
     126.0       5.6
     127.0       1.7
     128.0       3.2
     138.0       1.7
     139.0       2.9
     140.0       5.0
     141.0       3.3
     154.0       6.2
     155.0       1.1
     156.0       1.3
     181.0       1.2
     182.0      40.8
     183.0       4.5
     199.0       1.9

400 MHz in D2O

¹H NMR	399.65 MHz
C₈ H₁₅ N₃ O₄	0.043 g : 0.5 ml D₂O
L-alanyl-L-glutamine

    Assign.     Shift(ppm)

      A             4.185
      B             4.121
      C             2.342
      D     *1      2.133
      E     *1      1.978
      F             1.567

     Hz     ppm     Int.

   1679.57   4.203    127
   1674.44   4.190    145
   1671.14   4.182    154
   1666.02   4.169    132
   1657.84   4.149     85
   1650.63   4.131    300
   1643.55   4.113    309
   1636.47   4.095     86
    944.46   2.364    194
    936.52   2.344    477
    928.83   2.325    269
    869.75   2.177     38
    864.62   2.164     42
    862.30   2.158     49
    861.33   2.156     41
    857.18   2.145     61
    855.96   2.142     90
    853.88   2.137     39
    850.71   2.129     59
    848.02   2.122    107
    842.77   2.109     92
    839.84   2.102     43
    834.72   2.089     38
    808.23   2.023     49
    800.17   2.003     98
    794.19   1.988     57
    792.72   1.984    109
    786.62   1.969     86
    784.67   1.964     59
    778.32   1.948     77
    630.00   1.577   1000
    622.92   1.559    979

in D2O