MassBank of North America

Spectrum KO003946 for 2(1H)-Quinolinone

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0fb9-9600000000-49b69bac042454afc6c9
Submitter:
Yuji Kakazu

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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      Quinolones and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Non-Natural Product
InChI Create New Query Add to Query	InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
InChIKey Create New Query Add to Query	LISFMEBWQUVKPJ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H7NO
total exact mass Create New Query Add to Query	145.052763844
SMILES Create New Query Add to Query	OC=1N=C2C=CC=CC2=CC1

External Identifier	Value
cas Create New Query Add to Query	59-31-4
chebi Create New Query Add to Query	18289
kegg Create New Query Add to Query	C06415
pubchem sid Create New Query Add to Query	8650

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003946
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID Q001
exact mass Create New Query Add to Query	145.05276
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	50 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.9978228178352093
normalized entropy Create New Query Add to Query	0.6206585548906696
precursor m/z Create New Query Add to Query	146
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	415.98523287669735 ppm
mass error Create New Query Add to Query	-0.060733843999997816 Da