Related entries (identical compound): PR100410 KO004201 KO004202 KO004203 KO004204 KO004205 ML005201 PR100409

Submission id: KO004205

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

Structure file (with ALATIS unique atom labels)

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: 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
Queried mass list: ['39.100', '41.200', '50.100', '53.200', '65.200', '68.200', '76.000', '79.200', '91.300', '94.200', '105.200', '110.300', '137.000']

Queried mass	Num. matched formulas	Num. matched fragments
39.1 (link to fragments)	3	8
41.2 (link to fragments)	2	4
50.1 (link to fragments)	3	13
53.2 (link to fragments)	2	8
65.2 (link to fragments)	4	9
68.2 (link to fragments)	2	4
76.0 (link to fragments)	1	1
79.2 (link to fragments)	2	3
91.3 (link to fragments)	2	3
94.2 (link to fragments)	3	4
105.2 (link to fragments)	2	3
110.3 (link to fragments)	1	2
137.0 (link to fragments)	1	1