Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
Database: Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
Entry ID: UF408902
Synonyms: Caffeine, 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: 110.0713, 111.0554,
Processing time: 0:00:02.325919
Results for the quried mass "163.0622"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C7O1N4 | 0.094 | 7 | 0 | C1,C2,C3,C4,C5,C6,C8,N9,N10,N11,N12,O14 |
| C7O1N4 | 0.094 | 7 | 0 | C1,C2,C3,C4,C5,C6,C7,N9,N10,N11,N12,O13 |
| C7O2N3 | 0.071 | 5 | 0 | C1,C2,C3,C5,C6,C7,C8,N10,N11,N12,O13,O14 |
| C7O2N3 | 0.071 | 5 | 0 | C1,C2,C3,C4,C5,C7,C8,N10,N11,N12,O13,O14 |
| C7O2N3 | 0.071 | 5 | 0 | C2,C3,C4,C5,C6,C7,C8,N9,N11,N12,O13,O14 |
| C7O2N3 | 0.071 | 5 | 0 | C1,C3,C4,C5,C6,C7,C8,N9,N10,N12,O13,O14 |
| C7O2N3 | 0.071 | 5 | 0 | C1,C2,C4,C5,C6,C7,C8,N9,N10,N11,O13,O14 |