MassBank of North America

Spectrum KO001465 for Mefenamate

Rating: ★★★★☆

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

SPLASH:
splash10-0005-0900000000-f699cc613c8f7da1d256
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 sid Create New Query Add to Query	5243

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001465
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 M089
exact mass Create New Query Add to Query	241.11028
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	40 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.83722352269189
normalized entropy Create New Query Add to Query	0.6626383162980355
precursor m/z Create New Query Add to Query	240
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	429.1780000000264 ppm
mass error Create New Query Add to Query	-0.10300272000000632 Da