15647-47-9

5-(苯甲酰氨基)正戊酸(15647-47-9)質(zhì)譜(MS)

產(chǎn)品名稱:5-(苯甲酰氨基)正戊酸

CAS:15647-47-9

分子式:C12H15NO3

分子量: 221.25

InChI:InChI=1S/C12H15NO3/c14-11(15)8-4-5-9-13-12(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,16)(H,14,15)

InChIKey: LAPZULVOGQPDBE-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCNC(=O)C1=CC=CC=C1

Mass

MS-NW-2003          
5-benzamidovaleric acid
C12H15NO3           (Mass of molecular ion:    221)

   Source Temperature: 230 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      18.0       4.8
      27.0       3.6
      28.0       2.5
      29.0       1.6
      30.0       2.6
      39.0       3.2
      41.0       4.4
      42.0       2.4
      43.0       1.6
      50.0       3.6
      51.0       9.3
      52.0       1.4
      54.0       1.0
      55.0       2.6
      56.0       2.0
      70.0       1.4
      75.0       1.1
      76.0       4.4
      77.0      31.5
      78.0       2.9
      98.0       2.5
      99.0       2.1
     103.0      10.3
     104.0       1.9
     105.0     100.0
     106.0       8.1
     116.0       4.4
     119.0       1.6
     121.0       1.1
     122.0       4.2
     134.0       7.1
     135.0       6.6
     147.0       1.5
     148.0       4.5
     162.0      16.2
     163.0       1.9
     175.0       4.4
     202.0       1.6
     203.0       3.5
     221.0       6.3

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₂ H₁₅ N O₃	0.040 g : 0.5 ml CDCl₃
5-benzamidovaleric acid

    Assign.     Shift(ppm)

      A            10.47
      B             7.75
      C             7.43
      D             7.39
      E             6.77
      F             3.41
      G             2.36
      J             1.66

     Hz     ppm     Int.

    938.32  10.478    164
    700.26   7.819    389
    698.38   7.798    484
    696.24   7.775    228
    695.30   7.764    289
    693.33   7.742    436
    690.52   7.711    760
    688.72   7.691    166
    687.27   7.674     89
    670.52   7.487    143
    668.55   7.465    224
    665.48   7.431   1000
    664.11   7.416    948
    661.38   7.385    337
    659.92   7.369    324
    659.07   7.359    374
    658.13   7.349    498
    654.80   7.312    126
    653.17   7.294    149
    651.89   7.279     66
    650.95   7.269     65
    649.33   7.251     94
    606.69   6.775    149
    309.41   3.455    355
    303.60   3.390    376
    212.34   2.371    565
    210.21   2.348    245
    209.61   2.341    237
    208.92   2.333    227
    205.93   2.300    245
    155.35   1.735    298
    151.76   1.695    548
    148.51   1.659    845
    145.01   1.620    512

in CDCl3