Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QQ; MS2; CE:30 eV; [M+H]+
Database: Institute of Plant Biochemistry, Halle, Germany
Entry ID: PB003782
Synonyms: Caffeine , 1,3,7-trimethylpurine-2,6-dione
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: TSQ 7000
Instrument type: LC-ESI-QQ
Ionization: ESI
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks: 197.0,
Replicated queried mass peaks: 28.0, 32.0, 37.0, 41.0, 42.0, 44.0, 45.0, 48.0, 53.0, 54.0, 56.0, 57.0, 59.0, 67.0, 68.0, 70.0, 73.0, 74.0, 82.0, 83.0, 89.0, 93.0, 97.0, 109.0, 110.0, 112.0, 113.0, 115.0, 119.0, 120.0, 122.0, 123.0, 126.0, 128.0, 132.0, 136.0, 137.0, 140.0, 155.0, 160.0, 168.0, 181.0, 195.0, 196.0, 199.0,
Processing time: 0:00:03.063473
Results for the quried mass "81.0"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C3O2N1 | 0.030 | 1 | 1 | C5,C7,C8,N12,O13,O14 |
| C2O1N3 | 0.033 | 1 | 1 | C6,C8,N9,N11,N12,O14 |
| C3N3 | 0.076 | 3 | 2 | C4,C6,C8,N9,N11,N12 |
| C3N3 | 0.076 | 3 | 2 | C4,C5,C6,N9,N10,N11 |
| C3N3 | 0.076 | 3 | 2 | C4,C5,C7,N9,N10,N12 |
| C3N3 | 0.076 | 3 | 2 | C4,C6,C8,N9,N10,N11 |
| C4O1N1 | 0.073 | 3 | 2 | C4,C5,C6,C7,N9,O13 |
| C4O1N1 | 0.073 | 3 | 2 | C4,C5,C6,C7,N10,O13 |
| C4O1N1 | 0.073 | 3 | 0 | C2,C5,C6,C7,N11,O13 |
| C3O1N2 | 0.053 | 1 | 0 | C4,C6,C8,N9,N11,O14 |
| C3O1N2 | 0.053 | 1 | 0 | C4,C5,C7,N10,N12,O13 |
| C3O1N2 | 0.053 | 1 | 0 | C4,C5,C7,N9,N10,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C8,N11,N12,O14 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C8,N9,N11,O14 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C8,N10,N11,O14 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C7,C8,N11,N12,O14 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C7,C8,N10,N12,O14 |
| C3O1N2 | 0.053 | 1 | 1 | C6,C7,C8,N11,N12,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C6,C7,C8,N11,N12,O14 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C7,N9,N11,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C7,N9,N12,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C7,N11,N12,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C7,C8,N10,N12,O13 |
| C3O1N2 | 0.053 | 1 | 1 | C5,C6,C7,N9,N10,O13 |
| C3O1N2 | 0.053 | 1 | 0 | C2,C7,C8,N11,N12,O13 |
| C4N2 | 0.096 | 5 | 2 | C2,C5,C6,C7,N11,N12 |