Trigonelline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Submission id: KO004201

Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004201
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:
Replicated queried mass peaks: 62.6, 77.8, 89.1, 95.8, 104.9, 121.3,
Processing time: 0:00:01.858570

Results for the quried mass "120.1"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C6O2N1	0.015	2	0	C1,C3,C4,C5,C6,C7,N8,O9,O10
C6O2N1	0.015	2	0	C1,C2,C4,C5,C6,C7,N8,O9,O10
C6O2N1	0.015	2	0	C1,C2,C3,C5,C6,C7,N8,O9,O10
C6O2N1	0.015	2	0	C1,C2,C3,C4,C6,C7,N8,O9,O10
C6O2N1	0.015	2	0	C2,C3,C4,C5,C6,C7,N8,O9,O10
C7O1N1	0.028	6	0	C1,C2,C3,C4,C5,C6,C7,N8,O10
C7O1N1	0.028	6	0	C1,C2,C3,C4,C5,C6,C7,N8,O9