MassBank of North America

Spectrum KO009101 for 1,5-Diphenylcarbohydrazide

Rating: ★★★★☆

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

SPLASH:
splash10-0563-6890000000-3b62656988412410396d
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Phenylhydrazines

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C13H14N4O
compound class Create New Query Add to Query	Non-Natural Product
InChI Create New Query Add to Query	InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
InChIKey Create New Query Add to Query	KSPIHGBHKVISFI-UHFFFAOYSA-N
total exact mass Create New Query Add to Query	242.116761068
SMILES Create New Query Add to Query	OC(=NNC=1C=CC=CC1)NNC=2C=CC=CC2

External Identifier	Value
cas Create New Query Add to Query	140-22-7
kegg Create New Query Add to Query	C11232
pubchem sid Create New Query Add to Query	13411

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO009101
date Create New Query Add to Query	2011.12.05 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	242.11676
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	0.60/0.70
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	243/226
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	2.1815212535362236
normalized entropy Create New Query Add to Query	0.7547545562526887
precursor m/z Create New Query Add to Query	226.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	75773.14631858403 ppm
mass error Create New Query Add to Query	-17.12473106799999 Da