DL-天冬酰胺一水物(3130-87-8)質(zhì)譜(MS)

產(chǎn)品名稱:DL-天冬酰胺一水物

CAS:3130-87-8

分子式:C4H8N2O3

分子量: 132.12

InChI:InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N

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

Mass

MS-NW-0335          
DL-asparagine
C4H8N2O3 H2O        (Mass of molecular ion:    132)

   Source Temperature: 170 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       4.3
      16.0       2.7
      17.0       6.4
      18.0      27.4
      26.0       2.3
      27.0       5.8
      28.0      22.7
      29.0       2.6
      30.0       9.0
      36.0       1.4
      39.0       2.7
      40.0       4.2
      41.0      11.6
      42.0      26.9
      43.0      34.5
      44.0      58.0
      45.0       6.4
      46.0       2.9
      53.0       1.3
      54.0       1.2
      55.0       3.7
      56.0       1.5
      57.0       3.8
      59.0      16.9
      60.0       2.4
      64.0       1.3
      65.0       1.3
      67.0       1.2
      68.0       1.3
      69.0       3.6
      70.0      28.3
      71.0       2.7
      72.0       3.1
      73.0       3.2
      74.0       6.6
      83.0       1.8
      84.0       1.7
      85.0       1.7
      86.0      12.1
      87.0     100.0
      88.0       5.7
      92.0       3.3
      97.0       1.6
     114.0       8.2
     115.0       2.7
     120.0       5.2
     138.0       3.2

90 MHz in D2O

¹H NMR	89.56 MHz
C₄ H₈ N₂ O₃	0.047 g : 0.5 ml D₂O
DL-asparagine

    Assign.     Shift(ppm)

      B             4.013
      C     *1      2.94
      D     *1      2.89
     
     J(B,C)=5.1HZ
     J(B,D)=7.0HZ
     J(C,D)=-17.0HZ
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    365.81   4.085    399
    364.13   4.066     65
    363.38   4.058     71
    360.75   4.029    492
    358.94   4.008    574
    357.06   3.987     82
    356.63   3.983     88
    356.19   3.978     93
    353.88   3.952    516
    352.06   3.931     71
    351.63   3.927     57
    351.06   3.920     55
    276.13   3.084     64
    264.25   2.951   1000
    263.31   2.941    924
    261.19   2.917    216
    259.19   2.895    750
    256.31   2.862    722
    253.69   2.833     87
    252.19   2.816     56
    251.38   2.807     50
    246.38   2.752     53
    239.44   2.674     64

in D2O