MassBank of North America

Spectrum MT000100 for Xanthine

Rating: ★★★★☆

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

SPLASH:
splash10-000i-0900000000-4568a814903ff411923a
Submitter:
Anne Evans

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
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey Create New Query Add to Query	LRFVTYWOQMYALW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H4N4O2
total exact mass Create New Query Add to Query	152.033425368
SMILES Create New Query Add to Query	OC=1N=C(O)C=2N=CNC2N1

External Identifier	Value
cas Create New Query Add to Query	69-89-6
hmdb Create New Query Add to Query	HMDB00292
kegg Create New Query Add to Query	C00385

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	MT000100
date Create New Query Add to Query	2016.01.19 (Created 2009.08.07, modified 2012.10.30)
author Create New Query Add to Query	Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
license Create New Query Add to Query	CC BY-NC-ND
copyright Create New Query Add to Query	Copyright (C) 2003-2009 Metabolon, Inc.
exact mass Create New Query Add to Query	152.03343
instrument Create New Query Add to Query	LTQ XL, Thermo Finnigan
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40
ionization Create New Query Add to Query	ESI
whole Create New Query Add to Query	MLIMS VERSION 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.9130872804712573
normalized entropy Create New Query Add to Query	0.5259221902843277
precursor m/z Create New Query Add to Query	153.1
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	382.7866231221293 ppm
mass error Create New Query Add to Query	0.05860463199999799 Da