MassBank of North America

Spectrum KO009074 for Mefenamate

Rating: ★★★★☆

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

SPLASH:
splash10-0a4i-0390000000-7a074909e076a32be54b
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
      - Intermediate Parent 1
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        Aminobenzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
InChIKey Create New Query Add to Query	HYYBABOKPJLUIN-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H15NO2
total exact mass Create New Query Add to Query	241.11027872
SMILES Create New Query Add to Query	O=C(O)C=1C=CC=CC1NC2=CC=CC(=C2C)C

External Identifier	Value
cas Create New Query Add to Query	61-68-7
kegg Create New Query Add to Query	C02168
pubchem Create New Query Add to Query	5243

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO009074
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	241.11028
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	0.70/0.85
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	242/224
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	2.317925004014341
normalized entropy Create New Query Add to Query	0.7293536005840926
precursor m/z Create New Query Add to Query	224.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	80885.03892857142 ppm
mass error Create New Query Add to Query	-18.118248719999997 Da