MassBank of North America

Spectrum KO003749 for Purine

Rating: ★★★★☆

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

SPLASH:
splash10-00di-0900000000-d8026e115fe2859351ae
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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    Imidazopyrimidines
    - Subclass
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      Purines and purine derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey Create New Query Add to Query	KDCGOANMDULRCW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H4N4
total exact mass Create New Query Add to Query	120.04359612799999
SMILES Create New Query Add to Query	N=1C=NC=2NC=NC2C1

External Identifier	Value
cas Create New Query Add to Query	120-73-0
chebi Create New Query Add to Query	17258
kegg Create New Query Add to Query	C15587
pubchem sid Create New Query Add to Query	3749

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003749
spectral entropy Create New Query Add to Query	0.27055028412441723
normalized entropy Create New Query Add to Query	0.11749849547259135
precursor m/z Create New Query Add to Query	121
precursor type Create New Query Add to Query	[M+H]+
date Create New Query Add to Query	2016.01.19 (Created 2010.02.10, 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 P049
exact mass Create New Query Add to Query	120.0436
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	20 V
ionization mode Create New Query Add to Query	positive
mass accuracy Create New Query Add to Query	426.16634710735855 ppm
mass error Create New Query Add to Query	-0.051566127999990385 Da