Trigonelline

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Systematic / IUPAC Name: 3-Carboxy-1-methylpyridinium

ID: Reference806

Other Names: Pyridinium, 3-carboxy-1-methyl-;
N-Methylnicotinic acid;
1-Methylpyridine-3-carboxylic acid

Formula: C7H8NO2 +

Class: Endogenous Metabolites

Spectral Data

Trigonelline mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 126
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/11/2015 9:28:28 AM
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Identificators

InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1
InChI Key WWNNZCOKKKDOPX-UHFFFAOYSA-O
Canonical SMILES C[N+]1=CC=CC(=C1)C(=O)O
CAS 6138416
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Other Names Pyridinium, 3-carboxy-1-methyl-;
N-Methylnicotinic acid;
1-Methylpyridine-3-carboxylic acid

In Other Databases

PubChem 5571
KEGG C01004
ChemIDPlus 000535831; 060388207
ChemSpider 5370
Wikipedia Trigonelline
ChEBI CHEBI:50521