MassBank of North America

Spectrum KO001977 for Uracil

Rating: ★★★☆☆

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

SPLASH:
splash10-0006-9000000000-ed4046b040337db620d8
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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    Diazines
    - Subclass
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      Pyrimidines and pyrimidine derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChIKey Create New Query Add to Query	ISAKRJDGNUQOIC-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H4N2O2
total exact mass Create New Query Add to Query	112.027277368
SMILES Create New Query Add to Query	OC1=NC=CC(O)=N1

External Identifier	Value
cas Create New Query Add to Query	66-22-8
chebi Create New Query Add to Query	17568
kegg Create New Query Add to Query	C00106
pubchem sid Create New Query Add to Query	3406

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001977
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 U004
exact mass Create New Query Add to Query	112.02728
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	0.0
normalized entropy Create New Query Add to Query	NaN
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	180.19250450446415 ppm
mass error Create New Query Add to Query	-0.020001367999995523 Da