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

Submission id: KO004203

Outputs for Trigonelline; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO004203
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: 153.9,
Replicated queried mass peaks: 42.1, 44.9, 66.0, 67.1, 68.7, 77.9, 78.9, 80.7, 92.1, 94.1, 94.8, 106.5, 110.1, 121.3,
Processing time: 0:00:02.325645
Queried mass list: ['38.600', '40.800', '43.000', '50.800', '53.000', '59.100', '65.200', '68.300', '76.900', '80.200', '82.300', '90.900', '93.100', '96.200', '104.900', '108.100', '112.100', '119.900', '122.900', '135.900', '138.300']

Queried mass	Num. matched formulas	Num. matched fragments
38.6 (link to fragments)	3	10
40.8 (link to fragments)	3	6
43.0 (link to fragments)	1	1
50.8 (link to fragments)	3	13
53.0 (link to fragments)	3	11
59.1 (link to fragments)	1	3
65.2 (link to fragments)	4	9
68.3 (link to fragments)	2	4
76.9 (link to fragments)	1	1
80.2 (link to fragments)	2	3
82.3 (link to fragments)	2	3
90.9 (link to fragments)	2	3
93.1 (link to fragments)	3	4
96.2 (link to fragments)	2	3
104.9 (link to fragments)	2	3
108.1 (link to fragments)	2	3
112.1 (link to fragments)	2	4
119.9 (link to fragments)	2	7
122.9 (link to fragments)	2	7
135.9 (link to fragments)	1	1
138.3 (link to fragments)	1	1