3-甲基芐胺(100-81-2)質(zhì)譜(MS)
InChI:InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3
InChIKey: RGXUCUWVGKLACF-UHFFFAOYSA-N
Smiles:C1(CN)=CC=CC(C)=C1
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Mass
MS-IW-3644
m-methylbenzylamine
C8H11N (Mass of molecular ion: 121)
Source Temperature: 220 °C
Sample Temperature: 160 °C
Reservoir, 75 eV
27.0 3.0
28.0 16.9
29.0 3.3
30.0 27.2
38.0 2.0
39.0 11.0
40.0 1.3
41.0 3.0
42.0 1.1
46.5 1.3
50.0 3.9
51.0 9.1
52.0 3.5
53.0 3.3
54.0 1.4
58.5 3.0
59.5 8.7
60.0 1.4
61.0 1.0
62.0 3.1
63.0 7.6
64.0 1.9
65.0 14.1
66.0 1.8
74.0 1.2
75.0 1.2
76.0 1.5
77.0 29.8
78.0 8.6
79.0 17.6
80.0 2.3
89.0 4.9
90.0 2.5
91.0 42.9
92.0 10.8
93.0 47.1
94.0 4.2
102.0 1.8
103.0 8.0
104.0 100.0
105.0 27.2
106.0 57.6
107.0 4.7
116.0 1.0
117.0 2.2
118.0 5.9
119.0 3.0
120.0 88.0
121.0 36.4
122.0 3.0
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C8 H11 N
|
0.05 ml : 0.5 ml CDCl3
|
| m-methylbenzylamine
|
 |
Assign. Shift(ppm)
A 7.182
B 7.083
C *1 7.054
D *1 7.019
E 3.762
F 2.317
G 1.39
|
Hz ppm Int.
2879.03 7.204 112
2871.58 7.186 259
2864.01 7.167 173
2831.54 7.086 213
2830.93 7.084 238
2830.32 7.082 220
2829.22 7.080 169
2823.36 7.065 132
2822.75 7.064 155
2822.14 7.062 156
2821.66 7.061 136
2821.04 7.059 111
2815.80 7.046 101
2815.19 7.045 117
2814.58 7.043 120
2814.09 7.042 109
2813.48 7.040 91
2809.20 7.030 139
2808.59 7.028 142
2801.76 7.011 110
2801.15 7.010 115
1503.78 3.763 660
926.03 2.318 1000
554.20 1.387 307
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| 1H NMR |
89.56 MHz |
| C8 H11 N
|
0.04 ml : 0.5 ml CDCl3
|
| m-methylbenzylamine
|
|
Assign. Shift(ppm)
A 7.19
B 7.10
C *1 7.06
D *1 7.03
E 3.780
F 2.326
G 1.62
|
Hz ppm Int.
653.38 7.296 33
646.75 7.222 58
645.13 7.204 99
642.00 7.169 41
640.38 7.151 71
638.56 7.130 272
635.19 7.093 419
634.63 7.087 434
630.63 7.042 82
630.06 7.036 91
629.44 7.029 82
628.88 7.022 63
628.19 7.015 56
627.56 7.008 56
627.00 7.001 49
626.38 6.994 42
625.06 6.980 54
623.13 6.958 32
338.56 3.781 455
208.38 2.327 1000
145.25 1.622 291