Processed databases
Atom-Mass pairs
Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004205
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: 42.1, 51.1, 52.1, 54.2, 66.1, 67.0, 76.9, 77.8, 80.2, 91.9, 93.1, 96.0, 138.4,
Processing time: 0:00:01.978904
Results for the quried mass "53.2"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C3N1 | 0.138 | 3 | 0 | C2,C4,C5,N8 |
| C3N1 | 0.138 | 3 | 0 | C2,C3,C4,N8 |
| C3N1 | 0.138 | 3 | 1 | C3,C5,C6,N8 |
| C3N1 | 0.138 | 3 | 1 | C4,C5,C6,N8 |
| C3O1 | 0.161 | 1 | 0 | C3,C6,C7,O9 |
| C3O1 | 0.161 | 1 | 0 | C3,C6,C7,O10 |
| C3O1 | 0.161 | 1 | 0 | C5,C6,C7,O9 |
| C3O1 | 0.161 | 1 | 0 | C5,C6,C7,O10 |