MassBank of North America

Spectrum UF409403 for Mefenamic acid

Rating: ★★★★☆

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

SPLASH:
splash10-00di-0090000000-f2ca32c0928bd17bd214
Submitter:
Tobias Schulze

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
chebi Create New Query Add to Query	6717
kegg Create New Query Add to Query	C02168
pubchem cid Create New Query Add to Query	4044
chemspider Create New Query Add to Query	3904

Mass Spectral Metadata

Name	Value
date Create New Query Add to Query	2017.01.05
accession Create New Query Add to Query	UF409403
author Create New Query Add to Query	Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2017
exact mass Create New Query Add to Query	241.1103
instrument Create New Query Add to Query	LTQ Orbitrap XL Thermo Scientific
mass accuracy Create New Query Add to Query	2.6793591212977677 ppm
mass error Create New Query Add to Query	-6.487199999867244E-4 Da
instrument type Create New Query Add to Query	LC-ESI-ITFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	CID
collision energy Create New Query Add to Query	35 (nominal)
resolution Create New Query Add to Query	15000
column Create New Query Add to Query	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
flow gradient Create New Query Add to Query	90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
flow rate Create New Query Add to Query	200 uL/min
retention time Create New Query Add to Query	27.002 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.2.1
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.0
normalized entropy Create New Query Add to Query	NaN
precursor m/z Create New Query Add to Query	242.1176
precursor type Create New Query Add to Query	[M+H]+