Processed databases
Atom-Mass pairs
Outputs for Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec
Database: Engineering department, Osaka Univ.
Entry ID: OUF00133
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: 93.0, 94.0, 96.0, 97.0, 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, 149.0, 150.0, 152.0, 153.0, 164.0, 165.0, 167.0, 193.0, 194.0, 196.0,
Processing time: 0:00:02.176196
Results for the quried mass "95.0"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C3O2N2 | 0.036 | 1 | 1 | C5,C7,C8,N10,N12,O13,O14 |
| C3O2N2 | 0.036 | 1 | 0 | C2,C7,C8,N11,N12,O13,O14 |
| C3O2N2 | 0.036 | 1 | 1 | C6,C7,C8,N11,N12,O13,O14 |
| C3N4 | 0.083 | 3 | 2 | C4,C6,C8,N9,N10,N11,N12 |
| C4O2N1 | 0.056 | 1 | 1 | C5,C6,C7,C8,N11,O13,O14 |
| C4O2N1 | 0.056 | 1 | 1 | C5,C6,C7,C8,N12,O13,O14 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C6,C7,N9,N10,O13 |
| C4O1N2 | 0.079 | 3 | 0 | C1,C5,C6,C8,N10,N11,O14 |
| C4O1N2 | 0.079 | 3 | 0 | C1,C5,C7,C8,N10,N12,O14 |
| C4O1N2 | 0.079 | 3 | 0 | C1,C5,C6,C7,N10,N11,O13 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C6,C8,N10,N11,O14 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C7,C8,N10,N12,O14 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C6,C7,N9,N12,O13 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C6,C7,N9,N11,O13 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C6,C8,N9,N11,O14 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C6,C7,N10,N11,O13 |
| C4O1N2 | 0.079 | 3 | 2 | C4,C5,C7,C8,N10,N12,O13 |
| C4N3 | 0.102 | 5 | 2 | C1,C5,C6,C8,N10,N11,N12 |
| C4N3 | 0.102 | 5 | 2 | C1,C5,C7,C8,N10,N11,N12 |
| C4N3 | 0.102 | 5 | 1 | C1,C4,C5,C6,N9,N10,N11 |
| C4N3 | 0.102 | 5 | 2 | C1,C5,C6,C7,N10,N11,N12 |
| C3O1N3 | 0.059 | 1 | 0 | C4,C6,C8,N9,N10,N11,O14 |
| C3O1N3 | 0.059 | 1 | 1 | C6,C7,C8,N9,N11,N12,O13 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C6,C8,N9,N10,N11,O14 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C7,C8,N10,N11,N12,O13 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C7,C8,N10,N11,N12,O14 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C6,C8,N10,N11,N12,O14 |
| C3O1N3 | 0.059 | 1 | 0 | C4,C5,C7,N9,N10,N12,O13 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C6,C7,N10,N11,N12,O13 |
| C3O1N3 | 0.059 | 1 | 0 | C4,C6,C8,N9,N11,N12,O14 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C6,C7,N9,N10,N11,O13 |
| C3O1N3 | 0.059 | 1 | 1 | C5,C6,C7,N9,N10,N12,O13 |
| C3O1N3 | 0.059 | 1 | 1 | C6,C7,C8,N9,N11,N12,O14 |