MassBank of North America

Spectrum KO001345 for 1-Methylhydantoin

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9200000000-92124f86d92c2993b429
Submitter:
Yuji Kakazu

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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    Azolines
    - Subclass
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      Imidazolines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
InChIKey Create New Query Add to Query	RHYBFKMFHLPQPH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H6N2O2
total exact mass Create New Query Add to Query	114.042927432
SMILES Create New Query Add to Query	O=C1N=C(O)CN1C

External Identifier	Value
cas Create New Query Add to Query	616-04-6
chebi Create New Query Add to Query	16354
kegg Create New Query Add to Query	C02565
pubchem sid Create New Query Add to Query	5563

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001345
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID M016
exact mass Create New Query Add to Query	114.04293
instrument Create New Query Add to Query	API3000, Applied Biosystems
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 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.9439523219883768
normalized entropy Create New Query Add to Query	0.8592224315393073
precursor m/z Create New Query Add to Query	113
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	315.4993982300402 ppm
mass error Create New Query Add to Query	-0.03565143199999454 Da