MassBank of North America

Spectrum KO000668 for Diclofenac

Rating: ★★★★☆

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

SPLASH:
splash10-00or-7900000000-3b2e03ec45a0b642cb4d
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	KO000668
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	50 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.0579054248894422
normalized entropy Create New Query Add to Query	0.9629470157957015
precursor m/z Create New Query Add to Query	294
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	31.99983673470633 ppm
mass error Create New Query Add to Query	-0.009407952000003661 Da