MassBank of North America

Spectrum CCMSLIB00000577942 for CAFFEINE

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0900000000-3b056c4352ea9d7dcd81
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
pubmed id Create New Query Add to Query	2519
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
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

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	194.08
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_pos_2_C.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.5509016489217606
normalized entropy Create New Query Add to Query	0.35811524909525394
precursor m/z Create New Query Add to Query	195.09
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	8.48039366451395 ppm
mass error Create New Query Add to Query	0.0016544400000100268 Da