MassBank of North America

Spectrum KO000985 for Hypoxanthine

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9100000000-1088187ef16c41e5fd58
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
      - Intermediate Parent 1
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        Purinones

Compound Metadata

Name	Value
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 sid Create New Query Add to Query	3560

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO000985
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 H014
exact mass Create New Query Add to Query	136.03851
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	30 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.5517371898928978
normalized entropy Create New Query Add to Query	0.5596708871553648
precursor m/z Create New Query Add to Query	135
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	231.3685037037245 ppm
mass error Create New Query Add to Query	-0.03123474800000281 Da