MassBank of North America

Spectrum PM018202 for Trigonelline

Rating: ★★★★☆

Originally submitted to the RIKEN MS^n Spectral Database for Phytochemicals as ReSpect

SPLASH:
splash10-000i-2900000000-212f8ab15f8aa21572ef
Submitter:
ReSpect Consortium

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Alkaloids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Trigonelline
exact mass Create New Query Add to Query	137.0476785
InChI Create New Query Add to Query	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
InChIKey Create New Query Add to Query	WWNNZCOKKKDOPX-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO2
total exact mass Create New Query Add to Query	137.047678464
SMILES Create New Query Add to Query	O=C([O-])C1=CC=C[N+](=C1)C

External Identifier	Value
cas number Create New Query Add to Query	535-83-1

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PM018202
author Create New Query Add to Query	F. Matsuda and M. Suzuki.
copyright Create New Query Add to Query	Copyright(C) 2012 Plant Science Center, RIKEN
solvent Create New Query Add to Query	H2O/CH3CN/HCOOH
instrument type Create New Query Add to Query	Q-TOF
instrument Create New Query Add to Query	QTOF Premier
collision energy Create New Query Add to Query	15->55V
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
sample Create New Query Add to Query	Arabidopsis thaliana
ion type Create New Query Add to Query	[M+H]+
ms level Create New Query Add to Query	MS2
spectral entropy Create New Query Add to Query	0.6802689779386062
normalized entropy Create New Query Add to Query	0.4907103404713154
precursor m/z Create New Query Add to Query	138.0494
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	45.26252196684183 ppm
mass error Create New Query Add to Query	-0.006248464000009335 Da