MassBank of North America

Spectrum KO003714 for 1,3-Phenylenediamine

Rating: ★★★★☆

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

SPLASH:
splash10-03di-9000000000-5039cb31820188a1d129
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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      Aniline and substituted anilines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Non-Natural Product
InChI Create New Query Add to Query	InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
InChIKey Create New Query Add to Query	WZCQRUWWHSTZEM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H8N2
total exact mass Create New Query Add to Query	108.06874825599999
SMILES Create New Query Add to Query	NC1=CC=CC(N)=C1

External Identifier	Value
cas Create New Query Add to Query	25265-76-3 108-45-2
chebi Create New Query Add to Query	8092
kegg Create New Query Add to Query	C02454
pubchem sid Create New Query Add to Query	5474

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003714
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 P035
exact mass Create New Query Add to Query	108.06875
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	50 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.605559342848485
normalized entropy Create New Query Add to Query	0.5512038679110608
precursor m/z Create New Query Add to Query	109
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	703.8372110091044 ppm
mass error Create New Query Add to Query	-0.07671825599999238 Da