MassBank of North America

Spectrum EMBL-MCF_spec10464 for URATE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-01c0-3900000000-6c16fe8f9e6045486e9a
Submitter:
Prasad Phapale

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
pubchem Create New Query Add to Query	1175
monoisotopic mass Create New Query Add to Query	168.02833999
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
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	OC=1N=C(O)C=2N=C(O)NC2N1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE__ce_neg_1_A.mzML
standard Create New Query Add to Query	242: URATE
retention time Create New Query Add to Query	7.4081715
curatr spec id Create New Query Add to Query	spec10464
scan number Create New Query Add to Query	3150
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
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	167.019959769443
mass accuracy Create New Query Add to Query	6.611296988262114 ppm
mass error Create New Query Add to Query	-0.001104218557003378 Da