Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
Database: Department of Environmental Chemistry, Eawag
Entry ID: EA030305
Synonyms: Caffeine, 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,3,7-trimethylpurine-2,6-dione
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: LTQ Orbitrap XL Thermo Scientific
Instrument type: LC-ESI-ITFT
Ionization: ESI
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 83.0603, 110.0712,
Processing time: 0:00:01.784843
Results for the quried mass "56.0494"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C1O1N2 | 0.026 | 0 | 0 | C8,N11,N12,O14 |
| C2N2 | 0.017 | 4 | 1 | C2,C8,N11,N12 |
| C2O1N1 | 0.006 | 2 | 0 | C2,C8,N11,O14 |
| C2O1N1 | 0.006 | 2 | 0 | C3,C7,N12,O13 |
| C2O1N1 | 0.006 | 2 | 0 | C3,C8,N12,O14 |