Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
Database: Department of Environmental Chemistry, Eawag
Entry ID: EA030306
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: 69.0447, 82.0525, 83.0603, 110.0712, 111.0551,
Processing time: 0:00:01.841305
Results for the quried mass "97.0396"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C4O1N2 | 0.056 | 5 | 0 | C1,C3,C5,C7,N10,N12,O13 |
| C4O1N2 | 0.056 | 5 | 0 | C2,C3,C6,C8,N11,N12,O14 |
| C4O1N2 | 0.056 | 5 | 1 | C2,C4,C6,C8,N9,N11,O14 |
| C4O1N2 | 0.056 | 5 | 1 | C1,C4,C5,C7,N9,N10,O13 |
| C3O2N2 | 0.013 | 1 | 1 | C5,C7,C8,N10,N12,O13,O14 |
| C3O2N2 | 0.013 | 1 | 1 | C6,C7,C8,N11,N12,O13,O14 |
| C4N3 | 0.079 | 7 | 0 | C1,C2,C4,C6,N9,N10,N11 |
| C3O1N3 | 0.036 | 3 | 2 | C4,C6,C8,N9,N11,N12,O14 |
| C3O1N3 | 0.036 | 3 | 2 | C4,C6,C8,N9,N10,N11,O14 |
| C3O1N3 | 0.036 | 3 | 2 | C4,C5,C7,N9,N10,N12,O13 |
| C4O2N1 | 0.032 | 3 | 0 | C3,C5,C7,C8,N12,O13,O14 |