Processed databases
Atom-Mass pairs
Outputs for 1,3,7-TRIMETHYLXANTHINE; EI-B; MS
Database: UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH, Tokyo
Entry ID: JP000558
Synonyms: 1,3,7-TRIMETHYLXANTHINE, CAFFEINE ANHYDRATE
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS
Instrument: HITACHI M-80
Instrument type: EI-B
Ionization: 20 eV
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 110.0, 137.0, 138.0, 194.0, 195.0,
Processing time: 0:00:02.196194
Results for the quried mass "67.0"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C2O1N2 | 0.026 | 1 | 1 | C6,C8,N11,N12,O14 |
| C2O1N2 | 0.026 | 1 | 1 | C6,C8,N9,N11,O14 |
| C2O1N2 | 0.026 | 1 | 1 | C7,C8,N11,N12,O14 |
| C2O1N2 | 0.026 | 1 | 1 | C7,C8,N11,N12,O13 |
| C2O1N2 | 0.026 | 1 | 1 | C5,C7,N10,N12,O13 |
| C2N3 | 0.049 | 1 | 0 | C4,C6,N9,N10,N11 |
| C2N3 | 0.049 | 1 | 1 | C6,C8,N9,N11,N12 |
| C2N3 | 0.049 | 1 | 1 | C5,C6,N9,N10,N11 |
| C3N2 | 0.069 | 3 | 2 | C4,C6,C8,N9,N11 |
| C3N2 | 0.069 | 3 | 2 | C4,C5,C6,N9,N10 |
| C3N2 | 0.069 | 3 | 2 | C4,C5,C6,N10,N11 |
| C3N2 | 0.069 | 3 | 2 | C4,C5,C7,N10,N12 |
| C3N2 | 0.069 | 3 | 2 | C4,C5,C6,N9,N11 |
| C3N2 | 0.069 | 3 | 2 | C4,C5,C7,N9,N10 |
| C3N2 | 0.069 | 3 | 0 | C1,C5,C6,N10,N11 |
| C3N2 | 0.069 | 3 | 0 | C1,C5,C7,N10,N12 |
| C3O1N1 | 0.046 | 1 | 0 | C4,C5,C7,N10,O13 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C6,C8,N11,O14 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C7,C8,N12,O14 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C6,C7,N9,O13 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C6,C7,N11,O13 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C7,C8,N12,O13 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C6,C7,N10,O13 |
| C3O1N1 | 0.046 | 1 | 1 | C5,C6,C7,N12,O13 |
| C3O1N1 | 0.046 | 1 | 0 | C1,C5,C7,N10,O13 |