7536-55-2

BOC-L-天冬酰胺(7536-55-2)质谱(MS)

产品名称:BOC-L-天冬酰胺

CAS:7536-55-2

分子式:C9H16N2O5

分子量: 232.23

InChI:InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1

InChIKey: FYYSQDHBALBGHX-YFKPBYRVSA-N

Smiles:C(O)(=O)[C@H](CC(N)=O)NC(OC(C)(C)C)=O

Mass

MS-IW-6138          
N-tert-butoxycarbonyl-L-asparagine
C9H16N2O5           (Mass of molecular ion:    232)

   Source Temperature: 160 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      15.0       3.3
      16.0       2.0
      17.0       4.0
      18.0      39.9
      26.0       3.9
      27.0      12.0
      28.0      18.9
      29.0      19.7
      30.0       2.3
      31.0      12.7
      38.0       2.1
      39.0      16.4
      40.0       6.2
      41.0      72.8
      42.0      15.0
      43.0      35.8
      44.0      59.3
      45.0       5.5
      50.0       1.9
      51.0       2.4
      52.0       1.4
      53.0       3.6
      54.0       2.3
      55.0      14.7
      56.0      31.6
      57.0      97.5
      58.0       6.3
      59.0      76.0
      60.0       6.1
      62.0       1.1
      68.0       1.1
      69.0       3.2
      70.0      26.9
      71.0       5.3
      72.0       3.9
      73.0       2.0
      74.0       3.3
      86.0      11.8
      87.0     100.0
      88.0      14.3
      89.0       1.5
      96.0       2.3
      97.0       4.4
      98.0       1.4
      99.0       2.8
     112.0       1.9
     113.0      11.8
     114.0      11.2
     115.0       5.9
     116.0       1.7
     131.0      40.7
     132.0      47.1
     133.0       8.4
     141.0       5.4
     142.0       3.2
     158.0       1.6
     159.0      26.9
     160.0       2.7
     176.0      22.9
     177.0       7.0
     187.0      14.1
     188.0       1.7

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₉ H₁₆ N₂ O₅	0.042 g : 0.5 ml DMSO-d₆
N-tert-butoxycarbonyl-L-asparagine

    Assign.     Shift(ppm)

      A            12.5
      B             7.33
      C             6.92
      D             6.87
      E             4.234
      F     *1      2.49
      G     *1      2.435
      J             1.378

     Hz     ppm     Int.

   2928.47   7.328     54
   2928.10   7.327     54
   2765.26   6.920     50
   2749.88   6.881     52
   2741.64   6.861     53
   1696.30   4.245     32
   1690.44   4.230     31
   1688.43   4.225     26
   1006.87   2.520     27
   1005.22   2.516     60
   1003.39   2.511     64
   1001.55   2.507     46
    999.72   2.502     25
    995.14   2.491     51
    989.65   2.477     49
    981.77   2.457     46
    974.26   2.438     44
    550.78   1.379   1000

in DMSO-d6