MassBank of North America

Spectrum KO008930 for Diclofenac

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0190000000-686930aa076734953485
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
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      Halobenzenes
      - Intermediate Parent 1
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        Chlorobenzenes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChIKey Create New Query Add to Query	DCOPUUMXTXDBNB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C14H11Cl2NO2
total exact mass Create New Query Add to Query	295.01668395200005
SMILES Create New Query Add to Query	O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl

External Identifier	Value
cas Create New Query Add to Query	15307-86-5
chebi Create New Query Add to Query	4507
kegg Create New Query Add to Query	C01690
pubchem Create New Query Add to Query	4831

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008930
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	295.01668
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	1.00/0.60
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	296/215
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	1.0675727459812978
normalized entropy Create New Query Add to Query	0.5958236941486577
precursor m/z Create New Query Add to Query	215.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	376858.8555906979 ppm
mass error Create New Query Add to Query	-81.02465395200005 Da