MassBank of North America

Spectrum KO002439 for Benzamide

Rating: ★★★★☆

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

SPLASH:
splash10-0a6r-8900000000-d40d6a968a8a706e6500
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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      Benzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKey Create New Query Add to Query	KXDAEFPNCMNJSK-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H7NO
total exact mass Create New Query Add to Query	121.052763844
SMILES Create New Query Add to Query	N=C(O)C=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	55-21-0
kegg Create New Query Add to Query	C09815
pubchem sid Create New Query Add to Query	12003

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002439
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 B009
exact mass Create New Query Add to Query	121.05276
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	20 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.0595269183208336
normalized entropy Create New Query Add to Query	0.7605202139467653
precursor m/z Create New Query Add to Query	122
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	497.81839344260504 ppm
mass error Create New Query Add to Query	-0.060733843999997816 Da