MassBank of North America

Spectrum EMBL-MCF_spec36427 for PARAXANTHINE

Rating: ★★★★★

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

SPLASH:
splash10-0fh9-3900000000-863114c4ee97e1a611e1
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
monoisotopic mass Create New Query Add to Query	180.0647255
pubchem Create New Query Add to Query	4687
InChI Create New Query Add to Query	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey Create New Query Add to Query	QUNWUDVFRNGTCO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H8N4O2
total exact mass Create New Query Add to Query	180.064725496
SMILES Create New Query Add to Query	O=C1C2=C(N=CN2C)N=C(O)N1C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_C.mzML
standard Create New Query Add to Query	351: PARAXANTHINE
retention time Create New Query Add to Query	1.4895037
curatr spec id Create New Query Add to Query	spec36427
scan number Create New Query Add to Query	657
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	2.716095664925507
normalized entropy Create New Query Add to Query	0.6555653736346375
precursor m/z Create New Query Add to Query	179.05662774694
mass accuracy Create New Query Add to Query	4.5893250104667676 ppm
mass error Create New Query Add to Query	-8.217490600088695E-4 Da