Trigonelline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Submission id: KO004202

Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004202
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: 154.0,
Replicated queried mass peaks: 60.6, 65.5, 68.5, 73.8, 77.9, 80.3, 83.0, 93.1, 95.9, 103.0, 104.7, 105.9, 108.0, 120.8,
Processing time: 0:00:02.089135

Results for the quried mass "91.9"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C6N1	0.218	6	0	C1,C2,C3,C4,C5,C6,N8
C5O2	0.152	0	0	C2,C3,C5,C6,C7,O9,O10
C5O2	0.152	0	0	C2,C3,C4,C6,C7,O9,O10