D-異抗壞血酸 (89-65-6)質(zhì)譜(MS)
InChI:InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/s3
InChIKey: CIWBSHSKHKDKBQ-LGPVRIBWNA-N
Smiles:[C@@H]([C@@]1([H])OC(=O)C(O)=C1O)(O)CO |&1:0,1,r|
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Mass
MS-NW-6170
D-erythro-2-hexenoic acid gamma-lactone
C6H8O6 (Mass of molecular ion: 176)
Source Temperature: 160 °C
Sample Temperature: 150 °C
Direct, 75 eV
14.0 2.4
15.0 12.3
16.0 1.1
17.0 3.4
18.0 14.8
19.0 5.6
26.0 3.3
27.0 7.1
28.0 8.9
29.0 27.6
30.0 6.7
31.0 21.2
32.0 1.6
37.0 1.0
38.0 1.4
39.0 5.4
40.0 2.2
41.0 3.9
42.0 11.9
43.0 40.9
44.0 17.1
45.0 7.4
46.0 1.4
47.0 1.1
53.0 2.9
54.0 5.7
55.0 10.3
56.0 5.7
57.0 5.7
58.0 9.0
59.0 10.0
60.0 4.3
61.0 24.8
68.0 3.5
69.0 6.8
70.0 14.7
71.0 15.2
72.0 5.3
73.0 5.8
74.0 2.6
76.0 3.6
83.0 1.2
84.0 4.8
85.0 13.4
86.0 1.3
87.0 8.3
88.0 4.1
89.0 1.9
91.0 3.5
98.0 1.5
99.0 1.6
100.0 7.9
101.0 5.9
102.0 2.2
112.0 1.7
113.0 1.1
115.0 2.1
116.0 100.0
117.0 5.1
118.0 1.6
119.0 13.0
127.0 1.2
128.0 1.0
145.0 2.1
146.0 1.2
176.0 12.9
177.0 1.1
400 MHz in DMSO-d6
90 MHz in D2O
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| 1H NMR |
399.65 MHz |
| C6 H8 O6
|
0.039 g : 0.5 ml DMSO-d6
|
| D-erythro-2-hexenoic acid gamma-lactone
|
 |
Assign. Shift(ppm)
A *1 11.0
B *1 8.37
C *1 5.23 to 5.08
D 4.746
E 3.849
F *2 3.494
G *2 3.445
J(D,E)=2.4HZ
J(E,F)=5.3HZ
J(E,G)=6.2HZ
J(F,G)=-11.0HZ
90MHZ : HSP-05-580
|
Hz ppm Int.
3345.72 8.372 120
2089.20 5.228 56
1897.97 4.750 1000
1895.59 4.744 978
1545.56 3.868 122
1543.18 3.862 134
1539.70 3.853 249
1537.50 3.848 238
1534.02 3.839 148
1531.82 3.833 132
1406.72 3.520 169
1401.41 3.507 170
1395.73 3.493 423
1390.42 3.480 383
1383.82 3.463 434
1377.60 3.448 427
1372.83 3.436 225
1370.63 3.430 84
1369.54 3.427 85
1366.61 3.420 233
1364.22 3.414 115
1356.90 3.396 170
1355.07 3.391 174
1354.15 3.389 174
1353.78 3.388 173
1338.58 3.350 48
1337.30 3.347 43
1336.75 3.345 41
1334.73 3.340 35
1334.18 3.339 34
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| 1H NMR |
89.56 MHz |
| C6 H8 O6
|
0.038 g : 0.5 ml D2O
|
| D-erythro-2-hexenoic acid gamma-lactone
|
|
Assign. Shift(ppm)
A 4.91
C 4.14
D 3.72
THE SOLVENT SIGNAL REMOVED.
|
Hz ppm Int.
441.75 4.933 297
440.44 4.918 395
438.75 4.899 336
437.44 4.885 365
378.69 4.229 128
378.56 4.227 128
375.50 4.193 118
373.88 4.175 167
372.63 4.161 197
370.75 4.140 168
369.38 4.125 218
367.69 4.106 230
364.75 4.073 211
335.06 3.742 1000
329.81 3.683 627