MassBank of North America

Spectrum KO008909 for Cyprodinil

Rating: ★★★★☆

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

SPLASH:
splash10-000i-0900000000-fbf5799963bbe4c8c3f3
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
    - Subclass
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      Aniline and substituted anilines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
InChIKey Create New Query Add to Query	HAORKNGNJCEJBX-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C14H15N3
total exact mass Create New Query Add to Query	225.12659748
SMILES Create New Query Add to Query	N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3

External Identifier	Value
cas Create New Query Add to Query	121552-61-2
kegg Create New Query Add to Query	C10914
pubchem Create New Query Add to Query	13097

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008909
date Create New Query Add to Query	2011.12.05 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	225.1266
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	0.80/0.55
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	226/185
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	1.586743308023495
normalized entropy Create New Query Add to Query	0.6891138628715155
precursor m/z Create New Query Add to Query	185.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	222349.01340540533 ppm
mass error Create New Query Add to Query	-41.13456747999999 Da