Trigonelline hydrochloride; MS2; QqQ; positive; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS102603
RECORD_TITLE Trigonelline hydrochloride; MS2; QqQ; positive; CE 30 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound SIGMA, T5509.
COMMENTS PRIMe compound in-house ID N0084
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME Trigonelline hydrochloride
CH$ NAME Trigenelline
CH$ NAME Trigenolline
CH$ NAME 1-Methylpyridinium-3-carboxylate
CH$ NAME N-Methylnicotinic acid betaine
CH$ NAME Gynesine
CH$ NAME Caffearin
CH$ NAME Coffearine
CH$ NAME Betaine nicotinate
CH$ NAME N-Methylnicotinate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C7H7NO2
CH$ EXACT_MASS 137.047
CH$ LINK CAS 535-83-1
CH$ LINK KEGG C01004 LinkIcon
CH$ LINK PUBCHEM CID 5570 LinkIcon
CH$ SMILES C[N+]1=CC=CC(=C1)C(=O)[O-]
CH$ INCHI InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$ IUPAC 1-methylpyridin-1-ium-3-carboxylate
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 30
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 138.12
PK$ NUM_PEAK 15
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
41
3666
35
53
9738
93
65
5445
52
67
4644
44
77
3997
38
78
12325
118
91
4550
43
92
52298
503
93
17440
168
94
45302
436
135
6371
61
136
9502
91
137
27533
265
138
103690
999
139
4171
40

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