MassBank of North America

Spectrum EMBL-MCF_spec98230 for HYPOXANTHINE

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-1900000000-c29dcb95e03f59416948
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
      - Intermediate Parent 1
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        Purinones

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	136.03851075
pubchem Create New Query Add to Query	790
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

Mass Spectral Metadata

Name	Value
method id Create New Query Add to Query	HILIC_BA2
dataset Create New Query Add to Query	IROA_PLATE_pos_1_F.mzML
standard Create New Query Add to Query	297: HYPOXANTHINE
retention time Create New Query Add to Query	3.364142
curatr spec id Create New Query Add to Query	spec98230
scan number Create New Query Add to Query	1133
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
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	positive
spectral entropy Create New Query Add to Query	2.8621293874778755
normalized entropy Create New Query Add to Query	0.6629154064152364
precursor m/z Create New Query Add to Query	159.027409767222
mass accuracy Create New Query Add to Query	5.476922369950711 ppm
mass error Create New Query Add to Query	-8.709807779894163E-4 Da