MassBank of North America

Spectrum WA000219 for Thidiazuron

Rating: ★★★★☆

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

SPLASH:
splash10-0fb9-9300000000-78211f960bfbb0869478
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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      N-phenylureas

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
InChIKey Create New Query Add to Query	HFCYZXMHUIHAQI-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H8N4OS
total exact mass Create New Query Add to Query	220.041881876
SMILES Create New Query Add to Query	OC(=NC=1C=CC=CC1)NC=2SN=NC2

External Identifier	Value
cas Create New Query Add to Query	51707-55-2

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000219
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	220.04188
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	1.9657916639790807
normalized entropy Create New Query Add to Query	0.7448840318545367
precursor m/z Create New Query Add to Query	220.9
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	678.3697419646238 ppm
mass error Create New Query Add to Query	-0.1498518759999854 Da