MassBank of North America

Spectrum PR010100 for Uracil

Rating: ★★★☆☆

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

SPLASH:
splash10-006t-9740000000-e884a4b98e7e9dc75e5f
Submitter:
RIKEN Plant Science Center 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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    Diazines
    - Subclass
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      Pyrimidines and pyrimidine derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
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 Create New Query Add to Query	3406

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010100
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	112.02728
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
retention index Create New Query Add to Query	1331.4
retention time Create New Query Add to Query	323.107 sec
derivatization formula Create New Query Add to Query	C10H20N2O2Si2
derivatization mass Create New Query Add to Query	256.10633
derivatization type Create New Query Add to Query	2 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.390776938198564
normalized entropy Create New Query Add to Query	0.6832325391619175