57-08-9

6-乙酰氨基己酸(57-08-9)質(zhì)譜(MS)

產(chǎn)品名稱:6-乙酰氨基己酸

CAS:57-08-9

分子式:C8H15NO3

分子量: 173.21

InChI:InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

InChIKey: WDSCBUNMANHPFH-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCNC(C)=O

Mass

MS-IW-0733          
6-acetamidohexanoic acid
C8H15NO3            (Mass of molecular ion:    173)

   Source Temperature: 150 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       2.4
      18.0       3.9
      27.0       3.4
      28.0       5.4
      29.0       3.6
      30.0     100.0
      31.0       4.8
      39.0       3.1
      41.0      10.1
      42.0       5.6
      43.0      53.3
      44.0      35.0
      45.0       6.8
      54.0       1.6
      55.0      12.9
      56.0       8.6
      57.0       2.3
      58.0      13.0
      59.0       2.7
      60.0      35.8
      61.0       1.0
      67.0       3.0
      68.0       3.1
      69.0       9.1
      70.0       1.8
      71.0       1.2
      72.0      99.1
      73.0      37.0
      74.0       2.0
      83.0       1.5
      84.0       5.8
      85.0       6.0
      86.0      35.2
      87.0      12.5
      95.0       1.8
      96.0       5.8
      97.0       1.2
      98.0       2.0
      99.0       2.2
     100.0      26.3
     101.0      16.8
     102.0       1.1
     111.0       5.3
     112.0      13.7
     113.0      11.9
     114.0      42.1
     115.0       3.0
     127.0       4.5
     128.0       2.0
     130.0      19.5
     131.0       2.3
     137.0       1.4
     140.0       2.2
     155.0      27.6
     156.0       4.5
     158.0       1.1
     173.0      15.3
     174.0       9.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₁₅ N O₃	0.038 g : 0.5 ml DMSO-d₆
6-acetamidohexanoic acid

    Assign.     Shift(ppm)

      A            12.0
      B             7.8
      C             3.001
      D             2.192
      E             1.782
      F             1.486
      G             1.372
      J             1.252

     Hz     ppm     Int.

   4798.27  12.007     32
   3119.57   7.806     51
   1209.24   3.026     67
   1202.61   3.010    152
   1196.63   2.995    153
   1189.79   2.978     71
    883.58   2.211    136
    876.32   2.193    269
    868.84   2.175    152
    712.42   1.783   1000
    609.64   1.526     33
    602.38   1.508     97
    594.90   1.489    134
    587.20   1.470    110
    579.72   1.451     44
    556.65   1.393     72
    553.66   1.386     41
    549.38   1.375    112
    542.12   1.357    101
    535.06   1.339     47
    513.91   1.286     43
    509.00   1.274     57
    506.00   1.267     95
    502.80   1.259     57
    499.17   1.250    111
    494.04   1.237     50
    490.40   1.228     60

in DMSO-d6