2-羥基-2-甲基丁酸(3739-30-8)質(zhì)譜(MS)
InChI:InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
Smiles:C(O)(=O)C(O)(C)CC
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Mass
MS-NW-6536
2-hydroxy-2-methylbutyric acid
C5H10O3 (Mass of molecular ion: 118)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
14.0 1.2
15.0 7.8
17.0 1.2
18.0 4.7
19.0 3.2
26.0 3.0
27.0 17.0
28.0 4.2
29.0 25.2
31.0 11.6
39.0 7.3
41.0 7.9
42.0 4.1
43.0 71.1
44.0 4.5
45.0 16.4
47.0 3.8
50.0 1.2
51.0 1.2
53.0 2.8
54.0 1.8
55.0 56.0
56.0 3.8
57.0 13.7
58.0 1.1
61.0 3.2
72.0 2.5
73.0 100.0
74.0 5.0
75.0 1.6
82.0 1.3
85.0 1.3
89.0 5.8
90.0 1.7
100.0 2.0
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR |
399.65 MHz |
C5 H10 O3
|
0.048 g : 0.5 ml CDCl3
|
2-hydroxy-2-methylbutyric acid
|
 |
Assign. Shift(ppm)
A 7.4
B *1 1.852
C *1 1.734
D 1.470
E 0.936
J(C,B)=-14.6HZ.
J(C,E)=J(B,E)=7.5HZ.
|
Hz ppm Int.
752.45 1.883 55
744.94 1.864 67
738.53 1.848 93
731.02 1.830 91
723.51 1.811 29
710.14 1.777 28
702.63 1.759 94
695.12 1.740 108
688.52 1.723 67
687.79 1.721 53
681.20 1.705 59
587.60 1.471 1000
381.54 0.955 301
374.21 0.937 614
366.70 0.918 277
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1H NMR |
89.56 MHz |
C5 H10 O3
|
0.048 g : 0.5 ml CDCl3
|
2-hydroxy-2-methylbutyric acid
|
 |
Assign. Shift(ppm)
A 7.5
B 2.04 to 1.55
C 1.468
D 0.94
|
Hz ppm Int.
673.17 7.517 30
166.54 1.860 68
162.70 1.817 77
160.13 1.788 39
158.85 1.774 80
155.52 1.737 95
151.50 1.692 40
148.77 1.662 54
131.76 1.472 1000
91.17 1.018 182
84.08 0.939 372
76.39 0.853 122