MassBank of North America

Spectrum KO003226 for Imidazole

Rating: ★★★★☆

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

SPLASH:
splash10-014l-9000000000-36c1868da6ae549e0d51
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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    Azoles
    - Subclass
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      Imidazoles

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
InChIKey Create New Query Add to Query	RAXXELZNTBOGNW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C3H4N2
total exact mass Create New Query Add to Query	68.037448128
SMILES Create New Query Add to Query	N=1C=CNC1

External Identifier	Value
cas Create New Query Add to Query	288-32-4
chebi Create New Query Add to Query	16069
kegg Create New Query Add to Query	C01589
pubchem sid Create New Query Add to Query	4744

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003226
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 I046
exact mass Create New Query Add to Query	68.03745
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	1.2414514882173098
normalized entropy Create New Query Add to Query	0.7713571791904349
precursor m/z Create New Query Add to Query	69
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	658.2337391303528 ppm
mass error Create New Query Add to Query	-0.04541812799999434 Da