MassBank of North America

Spectrum KO002791 for 1,5-Diphenylcarbohydrazide

Rating: ★★★★☆

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

SPLASH:
splash10-002f-1490000000-82765abd798d06a2a246
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Phenylhydrazines

Compound Metadata

Name	Value
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
molecular formula Create New Query Add to Query	C13H14N4O
total exact mass Create New Query Add to Query	242.11676106800002
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	KO002791
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 D166
exact mass Create New Query Add to Query	242.11676
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	10 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.1983104996639455
normalized entropy Create New Query Add to Query	0.5285819426998857
precursor m/z Create New Query Add to Query	243
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	513.2965761317566 ppm
mass error Create New Query Add to Query	-0.12473106800001688 Da