MassBank of North America

Spectrum KO002782 for Diclofenac

Rating: ★★★★☆

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

SPLASH:
splash10-0fr2-0690000000-0ad1d80cd74eb2ccbdb0
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	295.016683952
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
kegg Create New Query Add to Query	C01690
pubchem sid Create New Query Add to Query	4831

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002782
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 D128
exact mass Create New Query Add to Query	295.01668
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	2.10813716521739
normalized entropy Create New Query Add to Query	0.5714844281144345
precursor m/z Create New Query Add to Query	296
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	83.29037837835881 ppm
mass error Create New Query Add to Query	-0.024653951999994206 Da