Trigonelline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Submission id: KO004203

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: 2.0158
Out 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 "96.2"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C5O2	0.116	4	1	C2,C3,C5,C6,C7,O9,O10
C5O2	0.116	4	1	C2,C3,C4,C6,C7,O9,O10
C4O2N1	0.136	2	0	C1,C5,C6,C7,N8,O9,O10