MassBank of North America

Spectrum WA000200 for Cyclanilide

Rating: ★★★★☆

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

SPLASH:
splash10-00di-0090000000-a6aa253604ad390cd322
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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      Anilides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C11H9Cl2NO3/c12-6-2-1-3-7(13)8(6)14-9(15)11(4-5-11)10(16)17/h1-3H,4-5H2,(H,14,15)(H,16,17)
InChIKey Create New Query Add to Query	ZDPIRDKFNASDAO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C11H9Cl2NO3
total exact mass Create New Query Add to Query	272.99594850799997
SMILES Create New Query Add to Query	O=C(O)C1(C(O)=NC=2C(Cl)=CC=CC2Cl)CC1

External Identifier	Value
cas Create New Query Add to Query	113136-77-9

Mass Spectral Metadata

Name	Value
spectral entropy Create New Query Add to Query	0.3771611330669218
normalized entropy Create New Query Add to Query	0.34330685807653655
accession Create New Query Add to Query	WA000200
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	272.99595
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	10 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	negative
precursor m/z Create New Query Add to Query	271.9
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	326.121765354917 ppm
mass error Create New Query Add to Query	-0.08867250800000193 Da