MassBank of North America

Spectrum WA000071 for Cyflufenamide

Rating: ★★★★☆

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

SPLASH:
splash10-0udi-0390000000-27c0d501493e954b6137
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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      Trifluoromethylbenzenes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)
InChIKey Create New Query Add to Query	ACMXQHFNODYQAT-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C20H17F5N2O2
total exact mass Create New Query Add to Query	412.121018884
SMILES Create New Query Add to Query	FC1=CC=C(C(=C1F)C(=NOCC2CC2)N=C(O)CC=3C=CC=CC3)C(F)(F)F

External Identifier	Value
cas Create New Query Add to Query	180409-60-3

Mass Spectral Metadata

Name	Value
exact mass Create New Query Add to Query	412.12102
accession Create New Query Add to Query	WA000071
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
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	40 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	1.8552173838343349
normalized entropy Create New Query Add to Query	0.6548103367246897
precursor m/z Create New Query Add to Query	413.24
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	268.63594037359894 ppm
mass error Create New Query Add to Query	0.11101111599998603 Da