維生素C(50-81-7)質(zhì)譜(MS)
InChI:InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Smiles:OC1=C(O)C(=O)O[C@@H]1[C@H](CO)O
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Mass
MS-IW-3282
L-ascorbic acid
C6H8O6 (Mass of molecular ion: 176)
Source Temperature: 170 °C
Sample Temperature: 190 °C
Direct, 75 eV
15.0 3.2
18.0 3.3
19.0 2.5
26.0 1.3
27.0 3.9
28.0 3.0
29.0 15.0
30.0 4.3
31.0 12.0
39.0 2.1
41.0 2.6
42.0 7.9
43.0 28.3
44.0 10.0
45.0 7.2
47.0 1.0
53.0 2.1
54.0 4.0
55.0 6.8
56.0 2.8
57.0 3.6
58.0 8.4
59.0 6.6
60.0 3.1
61.0 17.9
68.0 1.0
69.0 6.4
70.0 11.4
71.0 11.7
72.0 3.7
73.0 6.3
74.0 1.6
76.0 4.2
84.0 2.2
85.0 18.1
86.0 1.1
87.0 5.8
88.0 3.6
89.0 2.0
91.0 5.5
98.0 1.3
99.0 1.0
100.0 5.4
101.0 8.1
102.0 4.5
115.0 1.6
116.0 100.0
117.0 4.8
118.0 1.2
119.0 13.8
130.0 1.0
145.0 1.5
176.0 6.8
400 MHz in DMSO-d6
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C6 H8 O6
|
0.049 g : 0.5 ml DMSO-d6
|
| L-ascorbic acid
|
 |
Assign. Shift(ppm)
A *1 11.03
B *1 8.31
C *1 4.86
D 4.721
E 3.733
F *2 3.45
G *2 3.43
J(D,E)=1.5HZ
J(F,G)=10.5HZ
J(E,F)=6.4HZ
J(E,G)=7.9HZ
|
Hz ppm Int.
4409.64 11.034 112
3320.62 8.309 81
1940.92 4.857 52
1912.54 4.786 32
1911.93 4.785 32
1911.16 4.783 31
1910.71 4.781 31
1887.51 4.723 988
1885.99 4.720 1000
1500.09 3.754 133
1498.72 3.751 134
1492.31 3.735 321
1490.94 3.731 222
1485.90 3.719 167
1484.53 3.715 169
1389.47 3.477 66
1383.06 3.461 103
1378.94 3.451 561
1377.11 3.446 533
1372.68 3.435 432
1369.17 3.426 429
1366.58 3.420 118
1358.64 3.400 77
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| 1H NMR |
89.56 MHz |
| C6 H8 O6
|
0.041 g : 0.5ml D2O
|
| L-ascorbic acid
|
|
Assign. Shift(ppm)
A 4.94
C 4.06
D 3.76
J(A,C)=1.9HZ.
J(C,D)=7.3HZ.
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
443.50 4.952 814
441.63 4.932 848
372.81 4.163 100
371.00 4.143 87
367.19 4.100 145
365.56 4.082 293
363.69 4.061 212
359.94 4.019 223
358.06 3.998 226
339.63 3.793 890
339.19 3.788 1000
333.50 3.724 512
332.38 3.712 534
REDUCTION WITH K-TERT-BUTOXIDE IN DMSO