MassBank of North America

Spectrum CCMSLIB00000578308 for 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID

Rating: ★★★★☆

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

SPLASH:
splash10-0006-0900000000-d69a430b0eb34f38ad54
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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  Organoheterocyclic compounds
  - Class
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    Quinolines and derivatives
    - Subclass
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      Quinoline carboxylic acids

Compound Metadata

Name	Value
cas number Create New Query Add to Query	492-27-3
pubmed id Create New Query Add to Query	3845
molecular formula Create New Query Add to Query	C10H7NO3
total exact mass Create New Query Add to Query	189.04259308399998
SMILES Create New Query Add to Query	O=C(O)C1=CC(=O)C=2C=CC=CC2N1
InChI Create New Query Add to Query	InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
InChIKey Create New Query Add to Query	HCZHHEIFKROPDY-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	189.043
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_5_B.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.40258944118144246
normalized entropy Create New Query Add to Query	0.14520344757668152
precursor m/z Create New Query Add to Query	188.035
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.6863030818102969 ppm
mass error Create New Query Add to Query	-3.1708399998819914E-4 Da