May 22, 2000
Michael Wright
- Supervisor: Dr. H. S. Rzepa
- project in collaboration with S. Zara
and Peter Murray-Rust
Department of Chemistry, Imperial College of Science, Technology and Medicine, UK
School of Pharmaceutical Sciences, University of Nottingham, UK
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C8 H10 N4 O2
58-08-2
I1001269
UN 1544
EV6475000
194.19
238
1.23
1-5
White powder or white glistening needles usually melted together. LIGHT SENSITIVE
1,3,7-Trimethylxanthine
3,7-dihydro-1,3,7-trimethyl-1H-Purine-2,6-dione
1,3,7-Trimethyl-2,6-dioxopurine
7-Methyltheophylline
Alert-Pep
Cafeina
Cafipel
Guaranine
Koffein
Mateina
Methyltheobromine
No-Doz
Refresh'n
Stim
Theine
1-methyltheobromine
methyltheobromide
eldiatric c
organex
1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
caffenium
1
-2.8709
-1.0499
0.1718
C
2
-2.9099
0.2747
0.1062
N
3
-1.8026
0.9662
-0.1184
C
4
-0.6411
0.2954
-0.2316
C
5
-0.6549
-1.0889
-0.1279
C
6
-1.7352
-1.7187
0.0624
N
7
0.6052
0.7432
-0.4434
N
8
1.2863
-0.4175
-0.4514
C
9
0.5994
-1.5633
-0.2698
N
10
1.0875
2.0867
-0.6139
C
11
-1.8349
2.1699
-0.2205
O
12
-4.2178
0.9810
0.2003
C
13
-3.8944
-1.6746
0.3323
O
14
-1.6764
-3.1997
0.1458
C
15
2.3776
-0.4481
-0.6036
H
16
2.1902
2.0944
-0.7699
H
17
0.6074
2.5547
-1.5032
H
18
0.8606
2.6915
0.2934
H
19
-4.0942
2.0097
0.6091
H
20
-4.6699
1.0338
-0.8167
H
21
-4.9101
0.4518
0.8943
H
22
-2.3049
-3.6334
-0.6659
H
23
-0.6444
-3.6030
0.0359
H
24
-2.0682
-3.5218
1.1381
H
1
1
2
1
2
1
6
1
3
1
13
2
4
2
3
1
5
2
12
1
6
3
4
1
7
3
11
2
8
4
5
2
9
4
7
1
10
5
6
1
11
5
9
1
12
6
14
1
13
7
8
1
14
7
10
1
15
8
9
2
16
8
15
1
17
10
16
1
18
10
17
1
19
10
18
1
20
12
19
1
21
12
20
1
22
12
21
1
23
14
22
1
24
14
23
1
25
14
24
1
MASS SPECTRUM
250547
Virginia Division of Forensic Science
NIST Mass Spectrometry Data Center
M/Z
RELATIVE ABUNDANCE
14
197
1
70
10
9999
1
104
14, 70
15, 840
16, 50
17, 40
18, 60
20, 10
25, 10
26, 50
27, 150
28, 900
29, 150
30, 40
31, 10
32, 150
34, 10
38, 120
39, 190
40, 680
41, 580
42, 1241
43, 60
44, 10
45, 10
50, 10
51, 130
52, 350
53, 470
54, 570
55, 3383
56, 730
57, 110
58, 140
59, 10
62, 10
63, 10
64, 30
65, 120
66, 640
67, 4153
68, 450
69, 170
70, 430
71, 10
72, 10
76, 10
77, 70
78, 70
79, 120
80, 230
81, 740
82, 2742
83, 330
85, 10
91, 10
92, 20
93, 60
94, 390
95, 130
96, 60
97, 210
104, 10
105, 10
106, 20
107, 70
109, 5935
110, 750
111, 120
112, 10
120, 10
121, 20
122, 90
123, 50
124, 60
125, 10
126, 10
132, 10
133, 10
134, 10
135, 70
136, 500
137, 460
138, 200
139, 10
140, 10
147, 10
148, 10
149, 50
150, 120
151, 40
152, 40
153, 10
161, 10
163, 20
164, 60
165, 570
166, 90
167, 10
179, 10
190, 10
193, 1461
194, 9999
195, 1050
196, 90
197, 10