Processed databases
Atom-Mass pairs
Outputs for Trigonelline; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
Database: Plant Science Center, RIKEN
Entry ID: PR100410
Synonyms: Trigonelline, 1-Methylpyridinium-3-carboxylate, N-Methylnicotinic acid betaine, Gynesine, Caffearin, Coffearine, Betaine nicotinate, N-Methylnicotinate
Total mass: 137.1357
Formula: H7 C7 O2 N1
Experimental information
MS type: MS2
Instrument: UPLC Q-Tof Premier, Waters
Instrument type: LC-ESI-QTOF
Ionization: ESI
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 67.0507, 79.0415, 93.0575, 94.0654,
Processing time: 0:00:01.444138
Results for the quried mass "65.039"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C4O1 | 0.011 | 1 | 0 | C2,C3,C6,C7,O9 |
| C4O1 | 0.011 | 1 | 0 | C2,C3,C6,C7,O10 |
| C4O1 | 0.011 | 1 | 0 | C3,C5,C6,C7,O9 |
| C4O1 | 0.011 | 1 | 0 | C3,C5,C6,C7,O10 |
| C4N1 | 0.034 | 3 | 0 | C1,C2,C4,C5,N8 |
| C4N1 | 0.034 | 3 | 0 | C1,C2,C3,C4,N8 |
| C5 | 0.054 | 5 | 1 | C2,C3,C4,C5,C6 |
| C5 | 0.054 | 5 | 2 | C2,C3,C4,C6,C7 |
| C5 | 0.054 | 5 | 2 | C2,C3,C5,C6,C7 |
| C3O1N1 | 0.009 | 1 | 0 | C5,C6,C7,N8,O9 |
| C3O1N1 | 0.009 | 1 | 0 | C5,C6,C7,N8,O10 |