Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
Database: Department of Environmental Chemistry, Eawag
Entry ID: EA030313
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: 68.0368, 69.0447, 82.0525, 83.0603, 110.0712, 111.0552, 138.0661,
Processing time: 0:00:01.845597
Results for the quried mass "81.0447"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C4O1N1 | 0.028 | 3 | 2 | C4,C5,C6,C7,N9,O13 |
| C4O1N1 | 0.028 | 3 | 2 | C4,C5,C6,C7,N10,O13 |
| C3O2N1 | 0.015 | 1 | 1 | C5,C7,C8,N12,O13,O14 |
| C3O2N1 | 0.015 | 1 | 0 | C3,C7,C8,N12,O13,O14 |
| C3O1N2 | 0.008 | 1 | 0 | C4,C6,C8,N9,N11,O14 |
| C3O1N2 | 0.008 | 1 | 0 | C4,C5,C7,N10,N12,O13 |
| C3O1N2 | 0.008 | 1 | 0 | C4,C5,C7,N9,N10,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C8,N11,N12,O14 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C8,N9,N11,O14 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C8,N10,N11,O14 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C7,C8,N11,N12,O14 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C7,C8,N10,N12,O14 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C7,N9,N10,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C7,N9,N11,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C7,N10,N11,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C7,C8,N10,N12,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C7,N9,N12,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C5,C6,C7,N11,N12,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C6,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.008 | 1 | 1 | C6,C7,C8,N11,N12,O14 |
| C2O1N3 | 0.012 | 1 | 1 | C6,C8,N9,N11,N12,O14 |
| C3N3 | 0.031 | 3 | 2 | C4,C6,C8,N9,N11,N12 |
| C3N3 | 0.031 | 3 | 2 | C4,C5,C6,N9,N10,N11 |
| C3N3 | 0.031 | 3 | 2 | C4,C5,C7,N9,N10,N12 |
| C3N3 | 0.031 | 3 | 2 | C4,C6,C8,N9,N10,N11 |
| C3N3 | 0.031 | 3 | 0 | C1,C4,C6,N9,N10,N11 |