MassBank of North America

Spectrum KO003090 for 2-Pyridinol

Rating: ★★★★☆

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

SPLASH:
splash10-004i-9000000000-3317c4817eb06b84cef9
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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    Pyridines and derivatives
    - Subclass
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      Hydropyridines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
InChIKey Create New Query Add to Query	UBQKCCHYAOITMY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H5NO
total exact mass Create New Query Add to Query	95.03711378
SMILES Create New Query Add to Query	OC1=NC=CC=C1

External Identifier	Value
cas Create New Query Add to Query	142-08-5
chebi Create New Query Add to Query	16540
kegg Create New Query Add to Query	C02502
pubchem sid Create New Query Add to Query	5514

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003090
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 H021
exact mass Create New Query Add to Query	95.03711
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	30 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.6073714240391158
normalized entropy Create New Query Add to Query	0.3389804460197942
precursor m/z Create New Query Add to Query	96
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	469.6227083333208 ppm
mass error Create New Query Add to Query	-0.045083779999998796 Da