2,4-二甲基苯磺酸(88-61-9)質(zhì)譜(MS)
InChI:InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey: CHZLVSBMXZSPNN-UHFFFAOYSA-N
Smiles:C1(S(O)(=O)=O)=CC=C(C)C=C1C
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Mass
MS-NW-0216
m-xylene-4-sulfonic acid
C8H10O3S 2H2O (Mass of molecular ion: 186)
Source Temperature: 180 °C
Sample Temperature: 0 °C
Direct, 75 eV
17.0 2.0
18.0 9.8
27.0 5.8
38.0 1.4
39.0 11.1
40.0 1.1
41.0 2.5
44.5 1.0
50.0 4.2
51.0 11.9
52.0 4.1
53.0 4.9
61.5 2.2
63.0 8.7
64.0 2.1
65.0 6.1
74.0 1.8
75.0 1.7
76.0 1.9
77.0 30.6
78.0 26.4
78.0 2.6
79.0 13.5
79.0 1.3
89.0 3.3
90.0 1.0
91.0 7.3
91.0 1.2
92.0 1.9
93.0 1.6
102.0 3.7
103.0 34.0
103.0 3.0
104.0 100.0
104.0 23.2
105.0 22.5
105.0 20.2
106.0 2.5
106.0 2.3
107.0 3.4
120.0 15.3
120.0 3.6
121.0 12.7
122.0 3.7
150.0 4.3
151.0 7.9
152.0 1.1
168.0 2.8
169.0 1.1
186.0 78.4
187.0 8.2
188.0 4.1
90 MHz in D2O
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C8 H10 O3 S
|
0.057 g : 0.5 ml D2O
|
| m-xylene-4-sulfonic acid
|
 |
Assign. Shift(ppm)
A 7.768
B 7.17
C 7.15
E 2.602
F 2.312
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
700.25 7.819 125
692.38 7.731 165
642.06 7.170 370
634.44 7.084 96
233.06 2.603 1000
207.13 2.313 946
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| 1H NMR |
399.65 MHz |
| C8 H10 O3 S
|
0.041 g : 0.5 ml DMSO-d6
|
| m-xylene-4-sulfonic acid
|
|
Assign. Shift(ppm)
A 7.628
B 6.994
C 6.960
D 2.495
E 2.254
|
Hz ppm Int.
3052.49 7.638 198
3044.68 7.619 210
2795.29 6.995 196
2786.01 6.972 103
2785.52 6.970 104
2778.20 6.952 91
2777.59 6.951 94
2777.10 6.949 91
2776.49 6.948 87
997.19 2.496 1000
901.12 2.255 938