Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO002539
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: 75.1, 97.4, 110.1, 121.8, 135.6,
Processing time: 0:00:03.114709
Results for the quried mass "108.9"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5N3 | 0.229 | 7 | 0 | C1,C2,C4,C5,C6,N9,N10,N11 |
| C4O1N3 | 0.186 | 3 | 0 | C2,C3,C6,C8,N9,N11,N12,O14 |
| C4O2N2 | 0.163 | 1 | 0 | C2,C3,C7,C8,N11,N12,O13,O14 |
| C5O1N2 | 0.206 | 5 | 0 | C1,C3,C4,C5,C7,N10,N12,O13 |
| C5O1N2 | 0.206 | 5 | 1 | C1,C4,C5,C6,C7,N9,N10,O13 |