Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO002540
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: API3000, Applied Biosystems
Instrument type: LC-ESI-QQ
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 57.0, 68.8, 74.7, 78.7, 81.4, 110.2, 111.0,
Processing time: 0:00:02.386265
Results for the quried mass "77.2"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C4O1N1 | 0.159 | 1 | 0 | C4,C5,C6,C7,N9,O13 |
| C4O1N1 | 0.159 | 1 | 0 | C4,C5,C6,C7,N10,O13 |
| C4O1N1 | 0.159 | 1 | 1 | C5,C6,C7,C8,N12,O14 |
| C4O1N1 | 0.159 | 1 | 1 | C5,C6,C7,C8,N11,O13 |
| C4O1N1 | 0.159 | 1 | 1 | C5,C6,C7,C8,N11,O14 |
| C4O1N1 | 0.159 | 1 | 1 | C5,C6,C7,C8,N12,O13 |
| C4O1N1 | 0.159 | 1 | 0 | C2,C5,C6,C7,N11,O13 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C8,N10,N11 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C7,C8,N10,N12 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C7,N9,N12 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C7,N9,N10 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C7,N9,N11 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C8,N9,N11 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C7,N10,N12 |
| C4N2 | 0.136 | 1 | 0 | C4,C5,C6,C7,N10,N11 |
| C4N2 | 0.136 | 1 | 1 | C5,C6,C7,C8,N11,N12 |
| C4N2 | 0.136 | 1 | 1 | C5,C6,C7,C8,N9,N12 |
| C4N2 | 0.136 | 1 | 1 | C5,C6,C7,C8,N9,N11 |
| C4N2 | 0.136 | 1 | 1 | C5,C6,C7,C8,N10,N12 |
| C4N2 | 0.136 | 1 | 1 | C5,C6,C7,C8,N10,N11 |
| C4N2 | 0.136 | 1 | 0 | C2,C5,C6,C7,N11,N12 |
| C3N3 | 0.156 | 1 | 0 | C4,C6,C8,N9,N11,N12 |
| C3N3 | 0.156 | 1 | 0 | C4,C5,C6,N9,N10,N11 |
| C3N3 | 0.156 | 1 | 0 | C4,C5,C7,N9,N10,N12 |
| C3N3 | 0.156 | 1 | 0 | C4,C6,C8,N9,N10,N11 |
| C3N3 | 0.156 | 1 | 1 | C5,C6,C8,N9,N11,N12 |
| C3N3 | 0.156 | 1 | 1 | C5,C6,C8,N10,N11,N12 |
| C3N3 | 0.156 | 1 | 1 | C5,C7,C8,N10,N11,N12 |
| C3N3 | 0.156 | 1 | 1 | C5,C6,C8,N9,N10,N11 |
| C3N3 | 0.156 | 1 | 1 | C5,C6,C7,N9,N10,N12 |
| C3N3 | 0.156 | 1 | 1 | C5,C6,C7,N9,N11,N12 |
| C3N3 | 0.156 | 1 | 1 | C5,C6,C7,N10,N11,N12 |
| C3N3 | 0.156 | 1 | 1 | C6,C7,C8,N9,N11,N12 |
| C3N3 | 0.156 | 1 | 0 | C1,C4,C6,N9,N10,N11 |