MassBank of North America

Spectrum CCMSLIB00000578100 for URATE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-01c0-3900000000-b3b3f0a20aaac71095d7
Submitter:
GNPS 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

Compound Metadata

Name	Value
cas number Create New Query Add to Query	69-93-2
pubmed id Create New Query Add to Query	1175
molecular formula Create New Query Add to Query	C5H4N4O3
total exact mass Create New Query Add to Query	168.028339988
SMILES Create New Query Add to Query	O=C1NC(=O)C=2NC(=O)NC2N1
InChI Create New Query Add to Query	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey Create New Query Add to Query	LEHOTFFKMJEONL-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	168.028
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE__ce_neg_1_A.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.7619575806513033
normalized entropy Create New Query Add to Query	0.5544140139559554
precursor m/z Create New Query Add to Query	167.021
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.3831135008302175 ppm
mass error Create New Query Add to Query	-6.398800002216376E-5 Da