MassBank of North America

Spectrum CCMSLIB00005464082 for 3-HYDROXYANTHRANILATE

Rating: ★★★☆☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-000i-0900000000-9277b741c9e478cd3ae9
Submitter:
GNPS Team

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
cas number Create New Query Add to Query	548-93-6
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)
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
InChIKey Create New Query Add to Query	WJXSWCUQABXPFS-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	153.043
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	MSV000084493/peak/mzXML/GNPS00004_H8_p.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-MSMLS
author Create New Query Add to Query	Dorrestein, mpanitchpakdi, Kelly Weldon
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.9466203194494085
normalized entropy Create New Query Add to Query	0.2811218162121535
precursor m/z Create New Query Add to Query	154.05
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	3.6552028559815946 ppm
mass error Create New Query Add to Query	-5.630839999639647E-4 Da