Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+
Database: Metabolon Inc.
Entry ID: MT000087
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: LTQ XL, Thermo Finnigan
Instrument type: LC-ESI-IT
Ionization: ESI
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 111.2, 139.1, 152.2, 163.1, 196.2,
Processing time: 0:00:02.007984
Results for the quried mass "177.2"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C7O2N4 | 0.060 | 5 | 0 | C1,C2,C3,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.060 | 5 | 0 | C1,C2,C3,C4,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.060 | 5 | 0 | C1,C2,C3,C4,C5,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.060 | 5 | 0 | C2,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.060 | 5 | 0 | C1,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.060 | 5 | 0 | C1,C2,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C8O1N4 | 0.017 | 9 | 0 | C1,C2,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O14 |
| C8O1N4 | 0.017 | 9 | 0 | C1,C2,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13 |
| C8O2N3 | 0.040 | 7 | 0 | C1,C2,C3,C4,C5,C6,C7,C8,N10,N11,N12,O13,O14 |