可可堿(83-67-0)核磁圖(1HNMR)
InChI:InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Smiles:N1(C)C2=C(N(C)C(=O)NC2=O)N=C1
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Mass
MS-NW-4761
theobromine
C7H8N4O2 (Mass of molecular ion: 180)
Source Temperature: 180 °C
Sample Temperature: 120 °C
Direct, 75 eV
15.0 13.0
18.0 4.2
27.0 1.4
28.0 3.9
38.0 1.5
39.0 1.9
40.0 5.1
41.0 5.6
42.0 9.7
51.0 1.0
52.0 2.0
53.0 3.0
54.0 3.0
55.0 38.8
56.0 2.0
66.0 3.6
67.0 29.3
68.0 3.9
70.0 6.1
80.0 1.1
81.0 4.4
82.0 23.8
83.0 1.8
94.0 2.8
108.0 2.4
109.0 32.3
110.0 4.6
111.0 2.6
136.0 5.1
137.0 6.8
138.0 1.0
151.0 1.4
179.0 4.3
180.0 100.0
181.0 9.1