對(duì)醛基苯甲酸(619-66-9)質(zhì)譜(MS)
InChI:InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
InChIKey: GOUHYARYYWKXHS-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=C(C=O)C=C1
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Mass
MS-NW-8858
terephthalaldehydic acid
C8H6O3 (Mass of molecular ion: 150)
Source Temperature: 190 °C
Sample Temperature: 130 °C
Direct, 75 eV
27.0 1.3
28.0 1.4
29.0 1.5
38.0 1.9
39.0 4.9
45.0 1.4
50.0 10.1
51.0 14.4
52.0 2.8
53.0 1.5
65.0 22.1
66.0 2.7
73.0 1.0
74.0 5.1
75.0 5.6
76.0 5.8
77.0 14.3
78.0 1.4
93.0 4.2
103.0 2.4
104.0 2.1
105.0 12.1
106.0 1.2
121.0 32.3
122.0 3.7
133.0 6.8
149.0 100.0
150.0 86.7
151.0 8.6
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C8 H6 O3
|
0.042 g : 0.5 ml DMSO-d6
|
| terephthalaldehydic acid
|
 |
Assign. Shift(ppm)
A 13.
B 10.130
C 8.145
D 8.039
|
Hz ppm Int.
907.32 10.131 831
736.04 8.219 191
734.08 8.197 102
729.59 8.147 169
727.54 8.124 945
722.56 8.068 1000
720.31 8.043 233
716.11 7.996 133
714.84 7.982 196
714.06 7.973 241
711.33 7.943 44
710.35 7.932 38
709.57 7.923 32
709.18 7.919 30
708.69 7.914 29
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| 1H NMR |
399.65 MHz |
| C8 H6 O3
|
0.039 g : 0.5 ml DMSO-d6
|
| terephthalaldehydic acid
|
|
Assign. Shift(ppm)
A 13.5
B 10.139
C 8.165
D 8.047
|
Hz ppm Int.
4052.09 10.140 1000
3268.30 8.178 603
3259.96 8.158 853
3227.48 8.076 22
3226.20 8.073 24
3225.56 8.071 29
3219.58 8.057 904
3217.87 8.052 322
3212.95 8.040 269
3211.24 8.036 625