MassBank of North America

Spectrum WA000197 for Cloransulam-methyl

Rating: ★★★★☆

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

SPLASH:
splash10-00dj-0109000000-1b3e205e0cb70ca89521
Submitter:
Nihon Waters

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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
InChIKey Create New Query Add to Query	BIKACRYIQSLICJ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H13ClFN5O5S
total exact mass Create New Query Add to Query	429.030995416
SMILES Create New Query Add to Query	O=C(OC)C=1C=CC=C(Cl)C1NS(=O)(=O)C=2N=C3C=C(F)N=C(OCC)N3N2

External Identifier	Value
cas Create New Query Add to Query	147150-35-4

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000197
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	429.031
instrument Create New Query Add to Query	QuattroPremier XE, Waters
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
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6978175235310882
normalized entropy Create New Query Add to Query	0.5766183424224788
precursor m/z Create New Query Add to Query	430
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	90.61724651161946 ppm
mass error Create New Query Add to Query	-0.03896541599999637 Da