MassBank of North America

Spectrum CCMSLIB00005464485 for CAFFEINE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-014i-1390000000-0e9ae2b151c50669d568
Submitter:
GNPS 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
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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
cas number Create New Query Add to Query	58-08-2
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
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
InChIKey Create New Query Add to Query	RYYVLZVUVIJVGH-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	194.08
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	MSV000084495/peak/mzXML/GNPS00006_A11_p.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-MSMLS
author Create New Query Add to Query	Dorrestein, mpanitchpakdi, Kelly Weldon
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.8734171035795297
normalized entropy Create New Query Add to Query	0.5684192451705736
precursor m/z Create New Query Add to Query	217.07
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	0.6705670981383131 ppm
mass error Create New Query Add to Query	-1.455599999928836E-4 Da