Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+
Database: Institute of Plant Biochemistry, Halle, Germany
Entry ID: PB003781
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:
Replicated queried mass peaks: 30.0, 38.0, 43.0, 44.0, 46.0, 54.0, 55.0, 57.0, 58.0, 69.0, 70.0, 72.0, 77.0, 83.0, 86.0, 90.0, 96.0, 97.0, 106.0, 109.0, 110.0, 112.0, 113.0, 122.0, 123.0, 127.0, 136.0, 140.0, 161.0, 170.0, 177.0, 180.0, 190.0, 195.0,
Processing time: 0:00:03.564416
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 |
| C3N3 | 0.076 | 3 | 0 | C1,C4,C6,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 | 1 | C5,C6,C7,N10,N11,O13 |
| C3O1N2 | 0.053 | 1 | 0 | C2,C7,C8,N11,N12,O13 |
| C4N2 | 0.096 | 5 | 2 | C2,C5,C6,C7,N11,N12 |