苯甲酰-甘氨?；?氨基乙酸(1145-32-0)質(zhì)譜(MS)

產(chǎn)品名稱:苯甲酰-甘氨酰基-氨基乙酸

CAS:1145-32-0

分子式:C11H12N2O4

分子量: 236.22

InChI:InChI=1S/C11H12N2O4/c14-9(12-7-10(15)16)6-13-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)(H,13,17)(H,15,16)

InChIKey: FWYPSSZPXQVFRB-UHFFFAOYSA-N

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

Mass

MS-NW-2487          
N-benzoylglycylglycine
C11H12N2O4          (Mass of molecular ion:    236)

   Source Temperature: 220 °C
   Sample Temperature: 240 °C
   Direct, 75 eV

      17.0       2.4
      18.0      12.6
      27.0       2.1
      28.0       9.6
      29.0       1.1
      30.0       9.7
      39.0       1.4
      42.0       1.7
      44.0       4.6
      50.0       3.9
      51.0      11.8
      52.0       1.2
      56.0       2.1
      71.0       2.7
      74.0       1.5
      75.0       1.3
      76.0       3.7
      77.0      39.0
      78.0       3.5
      89.0       1.2
      90.0       1.0
     103.0       3.5
     104.0       2.9
     105.0     100.0
     106.0       8.2
     116.0       1.1
     117.0      12.6
     118.0       3.8
     134.0      22.1
     135.0      30.6
     136.0       2.7
     161.0       5.2
     162.0       3.5
     172.0       2.0
     173.0       1.1
     174.0       1.1
     190.0       1.6
     218.0       4.0

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁ H₁₂ N₂ O₄	0.040 g : 0.5 ml DMSO-d₆
N-benzoylglycylglycine

    Assign.     Shift(ppm)

      A            12.59
      B             8.80
      C             8.24
      D             7.909
      E             7.543
      F             7.486
      G             3.934
      J             3.793
     
     J(B,G)=6.1HZ
     J(C,J)=5.9HZ

     Hz     ppm     Int.

   5030.85  12.589    136
   3523.94   8.818    170
   3517.90   8.803    356
   3512.03   8.788    176
   3298.83   8.255    170
   3293.15   8.241    351
   3287.29   8.226    176
   3167.50   7.926    103
   3165.48   7.921    591
   3164.38   7.918    806
   3162.92   7.915    422
   3159.44   7.906    246
   3157.42   7.901    944
   3155.78   7.897    712
   3025.54   7.571     73
   3024.26   7.568    141
   3022.98   7.565     96
   3019.50   7.556    111
   3016.94   7.549    490
   3014.55   7.543    157
   3011.07   7.535    257
   3009.61   7.531    433
   3008.33   7.528    244
   2998.07   7.502    703
   2996.79   7.499    343
   2992.02   7.487    489
   2990.56   7.483    926
   2985.06   7.470    157
   2983.42   7.466    373
   2982.13   7.462    236
   1575.60   3.943    915
   1569.55   3.928    921
   1519.00   3.801    992
   1513.14   3.787   1000

in DMSO-d6