Processed databases
Atom-Mass pairs
Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004204
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:
Replicated queried mass peaks: 40.9, 43.1, 52.0, 53.1, 66.0, 68.0, 69.2, 77.9, 80.1, 90.8, 91.9, 94.1, 96.2,
Processing time: 0:00:02.226721
Results for the quried mass "79.1"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5N1 | 0.000 | 5 | 0 | C1,C2,C3,C4,C5,N8 |
| C4O2 | 0.066 | 1 | 0 | C3,C5,C6,C7,O9,O10 |
| C4O2 | 0.066 | 1 | 0 | C2,C3,C6,C7,O9,O10 |