1188-21-2

N-乙酰-L-亮氨酸(1188-21-2)质谱(MS)

产品名称:N-乙酰-L-亮氨酸

CAS:1188-21-2

分子式:C8H15NO3

分子量: 173.21

InChI:InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N

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

Mass

MS-NW-2004          
N-acetyl-L-leucine
C8H15NO3            (Mass of molecular ion:    173)

   Source Temperature: 200 °C
   Sample Temperature: 200 °C
   Direct, 75 eV

      14.0       1.0
      15.0       8.2
      17.0       1.2
      18.0       6.2
      26.0       1.0
      27.0       9.8
      28.0      11.3
      29.0       7.1
      30.0      32.4
      39.0       6.6
      40.0       2.4
      41.0      17.1
      42.0       9.6
      43.0      63.4
      44.0      41.0
      45.0       1.6
      46.0       1.2
      53.0       1.7
      55.0       2.9
      56.0       2.8
      57.0      11.0
      59.0       1.9
      60.0      11.4
      67.0       1.5
      68.0       5.6
      69.0       3.7
      70.0      12.6
      71.0       4.0
      72.0       2.2
      73.0       1.7
      74.0      19.1
      75.0       4.5
      84.0       3.4
      85.0      10.0
      86.0     100.0
      87.0       6.0
      88.0       5.5
      96.0       2.6
      99.0      29.0
     100.0       1.6
     112.0       5.8
     113.0       1.8
     114.0       2.4
     116.0       3.7
     117.0      25.5
     118.0       1.2
     127.0       1.0
     128.0      37.9
     129.0       5.0
     130.0       3.8
     173.0       1.5

90 MHz in DMSO-d6

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₁₅ N O₃	0.040 g : 0.5 ml DMSO-d₆
N-acetyl-L-leucine

    Assign.     Shift(ppm)

      A            12.42
      B             8.05
      C             4.208
      D             1.838
      E          1.76 to 1.27
      F     *1      0.889
      G     *1      0.850
     
     J(B,C)=7.8HZ.

     Hz     ppm     Int.

    725.04   8.096     43
    717.18   8.008     46
    380.42   4.248     44
    373.24   4.168     45
    164.58   1.838   1000
    147.57   1.648     23
    141.85   1.584     33
    139.11   1.554    108
    135.61   1.515     61
    135.27   1.511     60
    132.02   1.475    114
    126.38   1.412     36
    124.67   1.393     27
     82.80   0.925    257
     80.41   0.898     92
     78.44   0.876    322
     76.82   0.858    295
     72.55   0.811    222

¹H NMR	399.65 MHz
C₈ H₁₅ N O₃	0.044 g : 0.5 ml DMSO-d₆
N-acetyl-L-leucine

    Assign.     Shift(ppm)

      A            12.5
      B             8.09
      C             4.202
      D             1.839
      E             1.628
      F     *1      1.49
      G     *1      1.48
      J     *2      0.892
      K     *2      0.842
     
     J(B,C)=7.9HZ.
     F AND G WERE CONFIRMED BY LAOCN PRPGRAM.

     Hz     ppm     Int.

   3235.45   8.096     62
   3227.58   8.077     63
   1690.81   4.231     31
   1684.77   4.216     38
   1682.93   4.212     42
   1681.83   4.209     43
   1676.52   4.195     46
   1675.97   4.194     47
   1673.96   4.189     36
   1667.91   4.174     32
    735.23   1.840   1000
    650.06   1.627     32
    643.83   1.611     31
    603.72   1.511     67
    600.42   1.503     73
    598.22   1.497     61
    594.38   1.488    116
    591.63   1.481     61
    588.88   1.474     59
    585.95   1.467     57
    359.92   0.901    403
    353.33   0.885    392
    340.14   0.852    405
    333.55   0.835    396

DMSO-d6