Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO002538
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: API3000, Applied Biosystems
Instrument type: LC-ESI-QQ
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 74.2, 74.9, 89.0, 105.1, 106.3, 110.9, 123.0, 178.5,
Processing time: 0:00:02.810917
Results for the quried mass "96.8"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C4O1N2 | 0.295 | 5 | 0 | C1,C3,C5,C7,N10,N12,O13 |
| C4O1N2 | 0.295 | 5 | 0 | C2,C3,C6,C8,N11,N12,O14 |
| C4O1N2 | 0.295 | 5 | 1 | C2,C4,C6,C8,N9,N11,O14 |
| C4O1N2 | 0.295 | 5 | 1 | C1,C4,C5,C7,N9,N10,O13 |
| C3O2N2 | 0.252 | 1 | 1 | C5,C7,C8,N10,N12,O13,O14 |
| C3O2N2 | 0.252 | 1 | 1 | C6,C7,C8,N11,N12,O13,O14 |
| C4N3 | 0.318 | 7 | 0 | C1,C2,C4,C6,N9,N10,N11 |
| C3O1N3 | 0.275 | 3 | 2 | C4,C6,C8,N9,N11,N12,O14 |
| C3O1N3 | 0.275 | 3 | 2 | C4,C6,C8,N9,N10,N11,O14 |
| C3O1N3 | 0.275 | 3 | 2 | C4,C5,C7,N9,N10,N12,O13 |
| C4O2N1 | 0.272 | 3 | 0 | C3,C5,C7,C8,N12,O13,O14 |