對(duì)甲基苯甲酸(99-94-5)質(zhì)譜(MS)
InChI:InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=C(C)C=C1
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Mass
MS-NW-1535
p-toluic acid
C8H8O2 (Mass of molecular ion: 136)
Source Temperature: 240 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
27.0 2.9
28.0 2.3
37.0 1.5
38.0 3.4
39.0 15.9
40.0 1.6
41.0 3.2
43.0 1.8
45.0 3.2
45.5 1.7
50.0 6.1
51.0 7.6
52.0 1.7
53.0 1.7
59.0 2.5
61.0 1.9
62.0 4.9
63.0 11.7
64.0 2.9
65.0 21.9
66.0 1.5
74.0 1.6
75.0 1.2
77.0 4.4
79.0 1.2
86.0 1.2
89.0 7.8
90.0 6.5
91.0 100.0
92.0 17.9
93.0 1.1
107.0 4.6
108.0 1.1
118.0 1.9
119.0 61.6
120.0 5.7
135.0 2.0
136.0 75.7
137.0 6.9
90 MHz in DMSO-d6
in DMSO_d6
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| 1H NMR |
89.56 MHz |
| C8 H8 O2
|
0.044 g : 0.5 ml DMSO-d6
|
| p-toluic acid
|
 |
Assign. Shift(ppm)
A 12.77
B 7.865
C 7.306
D 2.375
|
Hz ppm Int.
1143.74 12.771 72
710.94 7.939 44
709.14 7.919 314
707.52 7.900 112
702.73 7.847 120
701.03 7.828 445
699.32 7.809 76
658.39 7.352 300
657.79 7.345 334
649.84 7.256 260
649.24 7.250 204
212.77 2.376 1000
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1HNMR (400 MHz, DMSO) δ 12.80(s, 1H), 7.84 (d,
J = 6.48 Hz, 2H), 7.29 (d, J = 7.88 Hz, 2H) 2.36 (s, 3H);
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13C NMR (100MHz,
DMSO) δ 167.80, 143.46, 129.80, 129.55, 128.52, 21.55, 126.75.
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