β-氯醛糖(16376-36-6)質(zhì)譜(MS)
分子式:C8H11Cl3O6
分子量: 309.53
InChI:InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7+/s3
InChIKey: OJYGBLRPYBAHRT-QZYJDNIBNA-N
Smiles:[C@H]12O[C@H](C(Cl)(Cl)Cl)O[C@H]1O[C@H]([C@H](O)CO)[C@@H]2O |&1:0,2,8,10,11,15,r|
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Mass
MS2006-03233WA
(S)-1,2-O-(2,2,2-trichloroethylidene)-alpha-D-glucofuranose
C8H11Cl3O6 (Mass of molecular ion: 308)
Source Temperature: 250 °C
Sample Temperature: 65 °C
Direct, 70 eV
15.0 4.7
18.0 2.1
19.0 6.9
26.0 1.4
27.0 9.4
28.0 1.6
29.0 28.9
30.0 2.4
31.0 33.2
36.0 1.3
39.0 6.4
40.0 1.1
41.0 12.5
42.0 7.5
43.0 33.4
44.0 6.8
45.0 19.5
47.0 2.8
48.0 2.1
49.0 1.4
53.0 3.4
54.0 3.6
55.0 9.8
56.0 4.2
57.0 24.0
58.0 1.4
59.0 6.9
60.0 22.2
61.0 38.4
62.0 1.1
63.0 1.0
65.0 1.1
68.0 3.4
69.0 18.1
70.0 1.6
71.0 85.7
72.0 18.4
73.0 100.0
74.0 6.6
75.0 1.4
76.0 1.8
77.0 1.3
81.0 4.6
82.0 4.3
83.0 14.2
84.0 6.2
85.0 59.4
86.0 5.5
87.0 2.2
89.0 3.1
91.0 22.3
93.0 1.3
95.0 3.3
96.0 1.9
97.0 7.9
98.0 1.3
99.0 5.5
101.0 11.9
102.0 3.6
103.0 5.2
109.0 3.5
110.0 1.3
111.0 5.6
112.0 7.3
113.0 93.7
114.0 6.1
115.0 4.1
116.0 1.1
117.0 5.8
118.0 1.3
119.0 7.0
120.0 8.4
121.0 1.7
125.0 4.8
127.0 29.7
128.0 2.2
129.0 1.4
130.0 1.9
131.0 7.9
132.0 2.3
145.0 16.5
146.0 1.2
152.0 1.8
153.0 6.7
154.0 2.1
155.0 5.7
157.0 1.8
173.0 9.4
183.0 1.8
185.0 1.2
188.0 12.9
189.0 4.5
190.0 12.6
191.0 27.2
192.0 6.4
193.0 1.9
195.0 2.4
197.0 1.6
201.0 10.7
203.0 10.3
205.0 3.3
217.0 5.2
219.0 5.1
221.0 1.8
229.0 1.7
230.0 6.7
231.0 3.0
232.0 6.5
233.0 1.8
234.0 2.2
247.0 10.4
249.0 10.1
251.0 3.3
259.0 1.7
261.0 1.7
277.0 1.7
279.0 1.6
400 MHz in DMSO-d6
in DMSO-d6