MassBank of North America

Spectrum KO000773 for 2-Furoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0002-9000000000-b316782c64a0bd01cfa4
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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    Furans
    - Subclass
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      Furoic acid and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChIKey Create New Query Add to Query	SMNDYUVBFMFKNZ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H4O3
total exact mass Create New Query Add to Query	112.01604398799999
SMILES Create New Query Add to Query	O=C(O)C=1OC=CC1

External Identifier	Value
cas Create New Query Add to Query	88-14-2
chebi Create New Query Add to Query	30845
kegg Create New Query Add to Query	C01546
pubchem sid Create New Query Add to Query	4705

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000773
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 F020
exact mass Create New Query Add to Query	112.01604
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	negative
spectral entropy Create New Query Add to Query	1.1735074152587741
normalized entropy Create New Query Add to Query	0.6549469587926091
precursor m/z Create New Query Add to Query	111
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	78.9908828827769 ppm
mass error Create New Query Add to Query	-0.008767987999988236 Da