MassBank of North America

Spectrum MoNA032304 for TRIGONELLINE

Rating: ★★★★☆

SPLASH:
splash10-0gdl-9000000000-51e02f5060be27e62036
Submitter:
Shuo Han

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
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
InChI Create New Query Add to Query	InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Mass Spectral Metadata

Name	Value
ms level Create New Query Add to Query	MS2
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	Agilent qTOF 6545
formula Create New Query Add to Query	C7H7NO2
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	40 eV
comments Create New Query Add to Query	Sonnenburg Lab MS2 Library C18 positive method
origin Create New Query Add to Query	Sonnenburg_Lab_qTOF_MS2_Spectra.msp
spectral entropy Create New Query Add to Query	2.710714457408427
normalized entropy Create New Query Add to Query	0.8224662104392112
precursor m/z Create New Query Add to Query	138.0549545
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.0267228909396 ppm
mass error Create New Query Add to Query	-6.939639999927749E-4 Da