Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
Database: Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
Entry ID: FIO00571
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: maXis (Bruker Daltonics)
Instrument type: LC-ESI-QTOF
Ionization: ESI
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 82.0505, 109.04, 111.0566, 111.0747, 124.0454, 136.0505, 139.0693,
Processing time: 0:00:01.912064
Results for the quried mass "81.0419"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C3O2N1 | 0.012 | 1 | 0 | C3,C7,C8,N12,O13,O14 |
| C3O2N1 | 0.012 | 1 | 1 | C5,C7,C8,N12,O13,O14 |
| C4O1N1 | 0.031 | 3 | 0 | C2,C5,C6,C7,N11,O13 |
| C4O1N1 | 0.031 | 3 | 2 | C4,C5,C6,C7,N9,O13 |
| C4O1N1 | 0.031 | 3 | 2 | C4,C5,C6,C7,N10,O13 |
| C3N3 | 0.034 | 3 | 2 | C4,C6,C8,N9,N10,N11 |
| C3N3 | 0.034 | 3 | 2 | C4,C5,C6,N9,N10,N11 |
| C3N3 | 0.034 | 3 | 2 | C4,C5,C7,N9,N10,N12 |
| C3N3 | 0.034 | 3 | 0 | C1,C4,C6,N9,N10,N11 |
| C3N3 | 0.034 | 3 | 2 | C4,C6,C8,N9,N11,N12 |
| C2O1N3 | 0.009 | 1 | 1 | C6,C8,N9,N11,N12,O14 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C8,N10,N11,O14 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C7,C8,N10,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C7,C8,N10,N12,O14 |
| C3O1N2 | 0.011 | 1 | 0 | C4,C5,C7,N9,N10,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C7,N9,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C7,N9,N10,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C7,N9,N11,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C7,N10,N11,O13 |
| C3O1N2 | 0.011 | 1 | 0 | C1,C5,C7,N10,N12,O13 |
| C3O1N2 | 0.011 | 1 | 0 | C2,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C7,N11,N12,O13 |
| C3O1N2 | 0.011 | 1 | 0 | C4,C6,C8,N9,N11,O14 |
| C3O1N2 | 0.011 | 1 | 0 | C4,C5,C7,N10,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C8,N11,N12,O14 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C8,N9,N11,O14 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C7,C8,N11,N12,O14 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C5,C6,C7,N10,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C6,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.011 | 1 | 1 | C6,C7,C8,N11,N12,O14 |
| C4N2 | 0.054 | 5 | 2 | C2,C5,C6,C7,N11,N12 |