對氨基馬尿酸(61-78-9)質(zhì)譜(MS)
分子式:C9H10N2O3
分子量: 194.19
InChI:InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)
InChIKey: HSMNQINEKMPTIC-UHFFFAOYSA-N
Smiles:C(O)(=O)CNC(=O)C1=CC=C(N)C=C1
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Mass
MS-NW-8140
p-aminohippuric acid
C9H10N2O3 (Mass of molecular ion: 194)
Source Temperature: 200 °C
Sample Temperature: 180 °C
Direct, 75 eV
18.0 3.1
28.0 2.2
38.0 1.1
39.0 5.1
41.0 1.8
44.0 1.0
52.0 1.4
63.0 2.5
64.0 2.7
65.0 18.1
66.0 2.5
91.0 2.8
92.0 23.8
93.0 2.5
118.0 1.0
119.0 2.5
120.0 100.0
121.0 8.4
149.0 6.0
150.0 18.6
151.0 1.8
176.0 1.4
194.0 20.7
195.0 2.3
400 MHz in DMSO-d6
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C9 H10 N2 O3
|
0.040 : 0.5 ml DMSO-d6
|
| p-aminohippuric acid
|
 |
Assign. Shift(ppm)
A 8.36
B 7.602
C 6.565
D 3.872
|
Hz ppm Int.
3345.22 8.371 172
3339.45 8.356 348
3333.47 8.341 170
3051.19 7.635 25
3050.55 7.634 25
3042.86 7.614 949
3034.10 7.592 973
2630.45 6.582 159
2628.10 6.577 1000
2621.05 6.559 340
2619.34 6.555 980
1550.71 3.881 839
1544.94 3.866 835
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| 1H NMR |
89.56 MHz |
| C9 H10 N2 O3
|
0.046 g : 0.5 ml CDCl3
|
| p-aminohippuric acid
|
|
Assign. Shift(ppm)
A 8.31
B 7.597
C 6.568
D 3.874
|
Hz ppm Int.
750.16 8.377 134
744.18 8.310 281
738.28 8.244 137
685.13 7.650 820
683.42 7.631 268
676.50 7.554 968
674.28 7.529 149
673.94 7.526 150
594.73 6.641 112
592.25 6.613 1000
583.53 6.516 828
349.91 3.907 703
344.02 3.842 685