3081-61-6

L-茶氨酸(3081-61-6)质谱(MS)

产品名称:L-茶氨酸

CAS:3081-61-6

分子式:C7H14N2O3

分子量: 174.2

InChI:InChI=1S/C7H14N2O3/c1-2-9-5(7(11)12)3-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12)/t5-/m0/s1

InChIKey: NFBZBPFIZMLQLO-YFKPBYRVSA-N

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

Mass

MS-NW-2229          
N(5)-ethyl-L-glutamine
C7H14N2O3           (Mass of molecular ion:    174)

   Source Temperature: 250 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      15.0       4.2
      17.0       3.6
      18.0      19.2
      26.0       2.8
      27.0      15.3
      28.0      44.3
      29.0      25.8
      30.0      51.3
      31.0       1.1
      38.0       1.0
      39.0       5.6
      40.0       2.2
      41.0      31.1
      42.0      12.8
      43.0      12.9
      44.0      36.4
      45.0       8.2
      46.0      99.1
      47.0       2.7
      52.0       1.7
      53.0       1.7
      54.0       9.5
      55.0      10.2
      56.0      54.7
      57.0      10.7
      58.0       3.1
      59.0       4.0
      60.0       1.0
      66.0       3.4
      67.0       1.7
      68.0       3.8
      69.0       2.8
      70.0       3.7
      71.0       2.0
      72.0      42.8
      73.0       4.0
      74.0       4.8
      75.0       4.9
      80.0       1.1
      81.0       4.2
      82.0       4.0
      83.0      16.0
      84.0     100.0
      85.0       5.8
      86.0       8.8
      87.0      52.5
      88.0       3.4
      93.0       1.0
      95.0       2.0
     100.0       8.9
     101.0       8.9
     102.0       1.7
     108.0       1.7
     109.0       1.1
     110.0       3.9
     111.0      42.9
     112.0       7.6
     128.0      17.7
     129.0      59.9
     130.0       6.7
     156.0       5.2

400 MHz in D2O

¹H NMR	399.65 MHz
C₇ H₁₄ N₂ O₃	0.040 g : 0.5 ml D₂O
N(5)-ethyl-L-glutamine

    Assign.     Shift(ppm)

      A             3.768
      B             3.201
      C             2.40
      D             2.133
      E             1.110

     Hz     ppm     Int.

   1512.21   3.784    136
   1506.10   3.769    289
   1500.00   3.754    142
   1290.41   3.229    107
   1283.08   3.211    317
   1275.76   3.193    323
   1268.43   3.174    113
    969.12   2.425     87
    963.13   2.410    109
    960.82   2.405    141
    955.44   2.391    206
    952.88   2.385    117
    948.12   2.373    121
    940.55   2.354     34
    863.28   2.161    137
    856.93   2.145    164
    855.83   2.142    197
    849.61   2.126    178
    848.14   2.123    146
    841.92   2.107     69
    840.70   2.104     66
    451.17   1.129    506
    443.85   1.111   1000
    436.52   1.093    492

KBr disc