MassBank of North America

Spectrum MoNA042204 for 3_hydroxyanthranilic_acid

Rating: ★★★☆☆

SPLASH:
splash10-0a4i-6900000000-11d0b6df9f9ca068a15a
Submitter:
Marynka Ulaszewska

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
InChIKey Create New Query Add to Query	WJXSWCUQABXPFS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO3
total exact mass Create New Query Add to Query	153.04259308399998
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=C(O)C1N

Mass Spectral Metadata

Name	Value
formula Create New Query Add to Query	C7H7NO3
retention time Create New Query Add to Query	CCS:
instrumenttype Create New Query Add to Query	ESI-Orbitrap
instrument Create New Query Add to Query	Orbitrap
origin Create New Query Add to Query	GNPS-NUTRI-METAB-FEM-POS.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8639305340778864
normalized entropy Create New Query Add to Query	0.5865006175410867
precursor m/z Create New Query Add to Query	136.039
precursor type Create New Query Add to Query	M-H2O+H
mass accuracy Create New Query Add to Query	27.763479590565552 ppm
mass error Create New Query Add to Query	0.0037769160000209467 Da