甲溴東莨菪堿(155-41-9)質(zhì)譜(MS)
分子式:C18H24BrNO4
分子量: 398.29
InChI:InChI=1/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/s3
InChIKey: CXYRUNPLKGGUJF-YWZHJWNJNA-M
Smiles:[C@]12([H])O[C@@]1([H])[C@@]1([H])[N+](C)(C)[C@]2([H])C[C@@H](OC(=O)[C@H](CO)C2C=CC=CC=2)C1.[Br-] |&1:0,3,5,10,13,17,r|
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Mass
MS-IW-1021
scopolamine methyl bromide
C17H21NO4 CH3Br (Mass of molecular ion: 303)
Source Temperature: 200 °C
Sample Temperature: 220 °C
Direct, 75 eV
15.0 14.3
17.0 1.5
18.0 9.2
27.0 2.3
28.0 4.4
29.0 6.4
30.0 6.7
39.0 5.5
40.0 1.4
41.0 10.3
42.0 34.7
43.0 3.8
44.0 6.0
45.0 1.3
50.0 1.3
51.0 3.5
52.0 1.8
53.0 2.9
54.0 2.1
55.0 6.1
56.0 4.6
57.0 15.3
58.0 4.7
62.0 1.1
63.0 3.6
64.0 1.4
65.0 5.5
66.0 2.5
67.0 7.9
68.0 8.6
69.0 4.8
70.0 6.8
71.0 1.5
72.0 1.8
77.0 8.9
78.0 4.8
79.0 7.3
80.0 3.8
81.0 18.8
82.0 11.0
83.0 4.0
84.0 3.9
86.0 2.3
89.0 11.8
90.0 16.4
91.0 20.7
92.0 3.8
93.0 9.4
94.0 100.0
95.0 11.4
96.0 47.5
97.0 20.5
98.0 4.6
102.0 1.9
103.0 18.3
104.0 5.0
105.0 1.5
106.0 3.2
107.0 4.6
108.0 46.6
109.0 10.3
110.0 13.1
111.0 3.6
112.0 2.6
118.0 23.8
119.0 3.1
120.0 14.6
121.0 9.5
122.0 4.2
124.0 1.7
126.0 2.9
136.0 38.7
137.0 24.8
138.0 66.4
139.0 6.4
148.0 2.3
154.0 47.2
155.0 8.7
156.0 1.6
214.0 1.1
273.0 6.3
274.0 1.3
285.0 5.7
286.0 1.7
303.0 23.3
304.0 4.7