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

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

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: 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
Queried mass list: ['59.000', '64.900', '67.000', '72.800', '77.100', '79.300', '82.000', '89.000', '91.900', '94.200', '101.700', '104.100', '106.500', '110.100', '120.000', '122.600', '135.800', '138.100']

Queried mass	Num. matched formulas	Num. matched fragments
59.0 (link to fragments)	1	3
64.9 (link to fragments)	4	11
67.0 (link to fragments)	4	10
72.8 (link to fragments)	1	1
77.1 (link to fragments)	1	1
79.3 (link to fragments)	2	3
82.0 (link to fragments)	2	3
89.0 (link to fragments)	1	1
91.9 (link to fragments)	2	3
94.2 (link to fragments)	3	4
101.7	No match found!	No match found!
104.1 (link to fragments)	2	3
106.5 (link to fragments)	2	3
110.1 (link to fragments)	2	3
120.0 (link to fragments)	2	7
122.6 (link to fragments)	2	6
135.8 (link to fragments)	1	1
138.1 (link to fragments)	1	1