對氨基苯甲酸(150-13-0)質(zhì)譜(MS)
InChI:InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=C(N)C=C1
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Mass
MS-NW-0228
p-aminobenzoic acid
C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 180 °C
Sample Temperature: 0 °C
Direct, 75 eV
26.0 1.3
27.0 1.9
28.0 4.5
37.0 3.5
38.0 8.3
39.0 17.8
40.0 2.4
41.0 5.9
42.0 1.3
45.0 4.3
45.5 1.6
46.0 2.3
50.0 3.9
51.0 3.3
52.0 7.1
53.0 2.4
54.0 2.1
54.5 4.0
60.0 1.5
61.0 3.1
62.0 5.7
63.0 11.3
64.0 6.5
65.0 36.9
66.0 6.0
74.0 1.8
75.0 1.1
80.0 2.6
81.0 2.1
90.0 2.3
91.0 4.4
92.0 39.2
93.0 4.8
108.0 2.7
109.0 2.0
120.0 100.0
121.0 8.5
137.0 93.0
138.0 7.3
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C7 H7 N O2
|
0.032 g : 0.5 ml DMSO-d6
|
| p-aminobenzoic acid
|
 |
Assign. Shift(ppm)
A 12.0
B 7.650
C 6.573
D 5.89
|
Hz ppm Int.
4796.03 12.001 29
3064.38 7.668 121
3061.81 7.662 922
3059.98 7.657 314
3057.78 7.652 67
3055.03 7.645 291
3053.20 7.640 1000
3050.82 7.634 131
2633.93 6.591 127
2631.37 6.585 957
2629.54 6.580 318
2624.59 6.568 282
2622.76 6.563 949
2620.20 6.557 126
2352.59 5.887 125
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| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.039 g : 0.5 ml DMSO-d6
|
| p-aminobenzoic acid
|
|
Assign. Shift(ppm)
A 12.
B 7.648
C 6.577
D 5.9
J(B,C)=8.8HZ
|
Hz ppm Int.
692.48 7.733 97
690.00 7.705 800
688.04 7.683 279
685.47 7.654 80
683.25 7.629 281
681.29 7.608 1000
678.81 7.580 175
595.84 6.653 126
593.44 6.627 957
591.48 6.605 305
588.66 6.573 84
586.61 6.550 260
584.64 6.528 833
582.25 6.502 148
579.60 6.472 60
578.06 6.455 43
524.15 5.853 65
OXIDATION WITH PERBENZOIC ACID IN DIOXANE
OXIDATION WITH PBA IN ETHANOL