MassBank of North America

Spectrum PB003782 for Caffeine

Rating: ★★★★☆

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

SPLASH:
splash10-000i-5900000000-6f909aa0d652aca47648
Submitter:
IPB Halle 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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organoheterocyclic compounds
  - Class
    Create New Query
    Add to Query
    Imidazopyrimidines
    - Subclass
      Create New Query
      Add to Query
      Purines and purine derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product; Xanthines; Alkaloids
InChI Create New Query Add to Query	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey Create New Query Add to Query	RYYVLZVUVIJVGH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C8H10N4O2
total exact mass Create New Query Add to Query	194.08037556
SMILES Create New Query Add to Query	O=C1C2=C(N=CN2C)N(C(=O)N1C)C

External Identifier	Value
pubchem cid Create New Query Add to Query	2519

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB003782
date Create New Query Add to Query	2016.01.19 (Created 2009.04.27, modified 2013.06.04)
author Create New Query Add to Query	Schmidt J, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	194.08038
instrument Create New Query Add to Query	TSQ 7000
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	30 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.9237718051094883
normalized entropy Create New Query Add to Query	0.6513719455701789
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	195.08834556
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da