己二酸單甲酯(627-91-8)質(zhì)譜(MS)
InChI:InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N
Smiles:C(OC)(=O)CCCCC(O)=O
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Mass
MS-NW-6401
methyl hydrogen adipate
C7H12O4 (Mass of molecular ion: 160)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
14.0 2.0
15.0 41.0
17.0 2.1
18.0 10.9
26.0 6.3
27.0 36.9
28.0 22.9
29.0 33.8
30.0 1.9
31.0 16.1
32.0 1.7
33.0 1.7
38.0 1.6
39.0 21.3
40.0 3.2
41.0 47.6
42.0 21.7
43.0 82.8
44.0 7.0
45.0 19.6
50.0 1.7
51.0 2.3
52.0 1.1
53.0 6.5
54.0 17.0
55.0 96.5
56.0 13.0
57.0 11.8
58.0 8.7
59.0 91.6
60.0 15.1
61.0 1.1
68.0 8.5
69.0 19.9
70.0 1.2
71.0 3.5
72.0 8.4
73.0 8.4
74.0 100.0
75.0 4.1
81.0 1.6
82.0 12.9
83.0 36.3
84.0 4.3
85.0 2.2
86.0 2.0
87.0 28.9
88.0 3.1
99.0 3.2
100.0 48.7
101.0 57.6
102.0 3.6
110.0 5.1
111.0 30.8
112.0 2.5
113.0 1.6
114.0 71.3
115.0 6.4
128.0 7.8
129.0 37.1
130.0 2.7
142.0 3.6
143.0 2.3
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C7 H12 O4
|
0.03 ml : 0.5 ml CDCl3
|
| methyl hydrogen adipate
|
 |
Assign. Shift(ppm)
A 11.42
B 3.677
C *1 2.38
D *1 2.36
E 1.75 to 1.63
|
Hz ppm Int.
1469.54 3.678 1000
960.16 2.403 73
957.78 2.397 46
955.95 2.392 55
953.02 2.385 152
948.80 2.375 106
947.34 2.371 96
946.05 2.368 112
944.41 2.364 76
941.48 2.356 160
937.26 2.346 46
934.52 2.339 86
682.48 1.708 50
679.73 1.701 85
678.45 1.698 78
676.80 1.694 191
675.15 1.690 121
673.50 1.686 171
672.77 1.684 178
671.49 1.681 123
669.66 1.676 203
666.73 1.669 85
664.16 1.662 45
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| 1H NMR |
89.56 MHz |
| C7 H12 O4
|
0.05 ml : 0.5 ml CDCl3
|
| methyl hydrogen adipate
|
|
Assign. Shift(ppm)
A 11.35
B 3.677
C 2.37
D 1.68
400MHZ : HSP-41-925
|
Hz ppm Int.
1016.80 11.354 238
329.39 3.678 1000
213.28 2.382 383
211.33 2.360 403
186.43 2.082 26
183.79 2.053 24
150.59 1.682 452