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

Submission id: KO004204

Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004204
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: 40.9, 43.1, 52.0, 53.1, 66.0, 68.0, 69.2, 77.9, 80.1, 90.8, 91.9, 94.1, 96.2,
Processing time: 0:00:02.226721
Queried mass list: ['39.200', '41.900', '45.000', '51.200', '54.100', '59.000', '64.900', '67.200', '76.900', '79.100', '82.300', '89.900', '93.100', '95.200', '104.900', '110.300', '119.900', '123.800', '135.900', '138.000']

Queried mass	Num. matched formulas	Num. matched fragments
39.2 (link to fragments)	3	8
41.9 (link to fragments)	2	4
45.0 (link to fragments)	1	1
51.2 (link to fragments)	3	13
54.1 (link to fragments)	3	7
59.0 (link to fragments)	1	3
64.9 (link to fragments)	4	11
67.2 (link to fragments)	4	10
76.9 (link to fragments)	1	1
79.1 (link to fragments)	2	3
82.3 (link to fragments)	2	3
89.9 (link to fragments)	1	1
93.1 (link to fragments)	3	4
95.2 (link to fragments)	2	3
104.9 (link to fragments)	2	3
110.3 (link to fragments)	1	2
119.9 (link to fragments)	2	7
123.8 (link to fragments)	1	5
135.9 (link to fragments)	1	1
138.0 (link to fragments)	1	1