DL-正纈氨酸(760-78-1)質(zhì)譜(MS)
InChI:InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey: SNDPXSYFESPGGJ-BYPYZUCNSA-N
Smiles:C(O)(=O)[C@H](CCC)N
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Mass
MS-NW-0334
DL-norvaline
C5H11NO2 (Mass of molecular ion: 117)
Source Temperature: 190 °C
Sample Temperature: 150 °C
Direct, 75 eV
15.0 1.1
18.0 3.7
27.0 6.1
28.0 14.9
29.0 5.3
30.0 46.5
39.0 3.5
41.0 3.7
42.0 4.9
43.0 4.7
44.0 7.8
45.0 1.6
46.0 3.1
55.0 6.1
56.0 3.0
57.0 3.0
70.0 1.1
72.0 100.0
73.0 4.9
74.0 24.0
75.0 2.1
400 MHz in D2O
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C5 H11 N O2
|
0.039 g : 0.5 ml D2O
|
| DL-norvaline
|
 |
Assign. Shift(ppm)
A 3.736
B 1.835
C 1.397
D 0.952
THE SOLVENT PEAK SUPPRESSED.
|
Hz ppm Int.
1499.51 3.753 162
1494.02 3.739 192
1492.80 3.736 222
1487.18 3.722 163
747.68 1.871 75
745.73 1.866 41
740.84 1.854 148
738.65 1.849 115
735.60 1.841 99
733.40 1.836 190
731.32 1.830 175
725.10 1.815 159
718.02 1.797 80
574.71 1.439 30
571.66 1.431 73
569.82 1.426 61
567.50 1.420 84
564.58 1.413 123
561.28 1.405 132
557.50 1.395 142
554.32 1.388 143
550.54 1.378 109
547.97 1.372 94
543.95 1.362 70
540.65 1.353 36
537.35 1.345 30
387.57 0.970 523
380.25 0.952 1000
372.92 0.934 426
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| 1H NMR |
89.56 MHz |
| C5 H11 N O2
|
0.046 g : 0.5 ml D2O
|
| DL-norvaline
|
|
Assign. Shift(ppm)
A 3.730
B 1.837
C 1.400
D 0.962
SOLVENT PEAK REMOVED
|
Hz ppm Int.
340.50 3.802 215
334.63 3.737 443
328.50 3.668 280
176.63 1.973 85
174.94 1.954 99
169.63 1.895 228
168.19 1.878 213
164.50 1.837 229
160.69 1.795 361
154.50 1.726 254
148.13 1.654 36
143.63 1.604 81
140.63 1.571 56
137.38 1.534 126
135.75 1.516 157
128.88 1.440 254
125.50 1.402 167
123.56 1.380 187
121.25 1.354 219
119.75 1.338 201
113.88 1.272 190
107.25 1.198 98
91.50 1.022 702
84.81 0.947 1000
77.75 0.869 264