MassBank of North America

Spectrum KO002347 for Aniline(2)

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9000000000-2001822055db683e8999
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
InChI Create New Query Add to Query	InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKey Create New Query Add to Query	PAYRUJLWNCNPSJ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H7N
total exact mass Create New Query Add to Query	93.057849224
SMILES Create New Query Add to Query	NC=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	62-53-3
chebi Create New Query Add to Query	17296
kegg Create New Query Add to Query	C00292
pubchem sid Create New Query Add to Query	3586

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002347
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 A162
exact mass Create New Query Add to Query	93.05785
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	1.2253397874823226
normalized entropy Create New Query Add to Query	0.8838958174023416
precursor m/z Create New Query Add to Query	94
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	700.204510638243 ppm
mass error Create New Query Add to Query	-0.06581922399999485 Da