Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
Database: Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
Entry ID: FIO00569
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: 139.0695, 196.0903,
Processing time: 0:00:01.148716
Results for the quried mass "110.072"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5N3 | 0.065 | 8 | 1 | C1,C2,C4,C5,C6,N9,N10,N11 |
| C4O1N3 | 0.022 | 4 | 0 | C2,C3,C6,C8,N9,N11,N12,O14 |
| C4O2N2 | 0.001 | 2 | 0 | C2,C3,C7,C8,N11,N12,O13,O14 |
| C5O1N2 | 0.042 | 6 | 0 | C1,C3,C4,C5,C7,N10,N12,O13 |
| C5O1N2 | 0.042 | 6 | 2 | C1,C4,C5,C6,C7,N9,N10,O13 |