Processed databases
Atom-Mass pairs
Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004203
Synonyms: Trigonelline, Caffearin, Betaine nicotinate, Trigenelline, Gynesine, 1-Methylpyridinio-3-carboxylate, N-Methylnicotinate
Total mass: 137.1357
Formula: H7 C7 O2 N1
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: 153.9,
Replicated queried mass peaks: 42.1, 44.9, 66.0, 67.1, 68.7, 77.9, 78.9, 80.7, 92.1, 94.1, 94.8, 106.5, 110.1, 121.3,
Processing time: 0:00:02.325645
Results for the quried mass "50.8"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C3N1 | 0.247 | 1 | 0 | C2,C4,C5,N8 |
| C3N1 | 0.247 | 1 | 0 | C2,C3,C4,N8 |
| C3N1 | 0.247 | 1 | 0 | C3,C5,C6,N8 |
| C3N1 | 0.247 | 1 | 0 | C4,C5,C6,N8 |
| C3N1 | 0.247 | 1 | 0 | C5,C6,C7,N8 |
| C3O1 | 0.224 | 1 | 0 | C3,C6,C7,O9 |
| C3O1 | 0.224 | 1 | 0 | C3,C6,C7,O10 |
| C3O1 | 0.224 | 1 | 0 | C5,C6,C7,O9 |
| C3O1 | 0.224 | 1 | 0 | C5,C6,C7,O10 |
| C4 | 0.267 | 3 | 0 | C2,C3,C5,C6 |
| C4 | 0.267 | 3 | 1 | C2,C3,C6,C7 |
| C4 | 0.267 | 3 | 0 | C2,C3,C4,C6 |
| C4 | 0.267 | 3 | 1 | C3,C5,C6,C7 |