β-丙氨酸(107-95-9)質(zhì)譜(MS)
InChI:InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChIKey: UCMIRNVEIXFBKS-UHFFFAOYSA-N
Smiles:C(CN)C(=O)O
-
Mass
MS-NW-8145
beta-alanine
C3H7NO2 (Mass of molecular ion: 89)
Source Temperature: 180 °C
Sample Temperature: 160 °C
Direct, 75 eV
15.0 1.8
17.0 2.0
18.0 9.1
27.0 3.0
28.0 11.2
29.0 1.7
30.0 100.0
31.0 1.8
40.0 1.0
41.0 1.7
42.0 7.5
43.0 11.3
44.0 4.6
45.0 2.9
46.0 1.4
55.0 1.0
60.0 1.1
70.0 4.6
89.0 4.0
400 MHz in D2O
90 MHz in D2O
-
| 1H NMR |
399.65 MHz |
| C3 H7 N O2
|
0.039 g : 0.5 ml D2O
|
| beta-alanine
|
 |
Assign. Shift(ppm)
A 3.181
B 2.559
THE SOLVENT PEAK SUPPRESSED.
|
Hz ppm Int.
1278.20 3.199 492
1271.48 3.182 1000
1264.77 3.165 521
1029.05 2.575 450
1022.46 2.559 826
1015.63 2.542 389
-
| 1H NMR |
89.56 MHz |
| C3 H7 N O2
|
0.039 g : 0.5 ml D2O
|
| beta-alanine
|
|
Assign. Shift(ppm)
A 3.177
B 2.562
SOLVENT PEAK REMOVED
|
Hz ppm Int.
292.32 3.264 408
285.40 3.187 1000
278.99 3.116 698
235.24 2.627 625
228.66 2.554 921
222.08 2.480 375