MassBank of North America

Spectrum WA000950 for Caffeine

Rating: ★★★★☆

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

SPLASH:
splash10-01p9-0900000000-5eea100505bf5e39b058
Submitter:
Nihon Waters

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
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
cas Create New Query Add to Query	58-08-2

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000950
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	194.08038
instrument Create New Query Add to Query	ZQ, Waters
instrument type Create New Query Add to Query	LC-ESI-Q
ms level Create New Query Add to Query	MS1
ionization Create New Query Add to Query	ESI
retention time Create New Query Add to Query	10.100 min
column Create New Query Add to Query	2.1 mm id - 3. 5{mu}m XTerra C18MS
column temperature Create New Query Add to Query	35 C
sampling cone Create New Query Add to Query	60 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.669168972052838
normalized entropy Create New Query Add to Query	0.56688862763438