MassBank of North America

Spectrum PR010165 for Hypoxanthine

Rating: ★★★☆☆

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

SPLASH:
splash10-00di-9340000000-1184c503fb61344c4853
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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    Imidazopyrimidines
    - Subclass
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      Purines and purine derivatives
      - Intermediate Parent 1
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        Purinones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
InChIKey Create New Query Add to Query	FDGQSTZJBFJUBT-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H4N4O
total exact mass Create New Query Add to Query	136.038510748
SMILES Create New Query Add to Query	OC1=NC=NC=2NC=NC12

External Identifier	Value
cas Create New Query Add to Query	68-94-0
chebi Create New Query Add to Query	17368
kegg Create New Query Add to Query	C00262
pubchem Create New Query Add to Query	3560

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010165
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	136.03851
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	1806.8
retention time Create New Query Add to Query	476.908 sec
derivatization formula Create New Query Add to Query	C11H20N4OSi2
derivatization mass Create New Query Add to Query	280.11756
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	3.5514407619879256
normalized entropy Create New Query Add to Query	0.69472794322337