Processed databases
Atom-Mass pairs
Outputs for Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
Database: Kazusa DNA Research Institute
Entry ID: KZ000113
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS
Instrument: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
Instrument type: GC-EI-TOF
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 83.0, 84.0, 92.0, 93.0, 95.0, 96.0, 98.0, 107.0, 108.0, 110.0, 111.0, 121.0, 122.0, 124.0, 125.0, 133.0, 134.0, 136.0, 137.0, 139.0, 140.0, 148.0, 149.0, 151.0, 152.0, 163.0, 165.0, 166.0, 193.0, 194.0, 196.0, 197.0,
Processing time: 0:00:02.295878
Results for the quried mass "109.0"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5N3 | 0.129 | 7 | 0 | C1,C2,C4,C5,C6,N9,N10,N11 |
| C4O1N3 | 0.086 | 3 | 0 | C2,C3,C6,C8,N9,N11,N12,O14 |
| C4O2N2 | 0.063 | 1 | 0 | C2,C3,C7,C8,N11,N12,O13,O14 |
| C5O1N2 | 0.106 | 5 | 0 | C1,C3,C4,C5,C7,N10,N12,O13 |
| C5O1N2 | 0.106 | 5 | 1 | C1,C4,C5,C6,C7,N9,N10,O13 |