MassBank of North America

Spectrum EQ372304 for Tetraconazole

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-2900000000-93cf02c11c3d24f894ba
Submitter:
Eawag Team

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
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      Halobenzenes
      - Intermediate Parent 1
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        Chlorobenzenes

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
InChIKey Create New Query Add to Query	LQDARGUHUSPFNL-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H11Cl2F4N3O
total exact mass Create New Query Add to Query	371.021530212
SMILES Create New Query Add to Query	FC(F)C(F)(F)OCC(C1=CC=C(Cl)C=C1Cl)CN2N=CN=C2

External Identifier	Value
cas Create New Query Add to Query	112281-77-3
chebi Create New Query Add to Query	81782
kegg Create New Query Add to Query	C18490
pubchem cid Create New Query Add to Query	80277
chemspider Create New Query Add to Query	72518

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	EQ372304
date Create New Query Add to Query	2015.08.25
author Create New Query Add to Query	Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2015 Eawag, Duebendorf, Switzerland
exact mass Create New Query Add to Query	371.02153
instrument Create New Query Add to Query	Q Exactive Plus Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
collision energy Create New Query Add to Query	60 (nominal)
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	XBridge C18 3.5um, 2.1x50mm, Waters
flow gradient Create New Query Add to Query	90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
flow rate Create New Query Add to Query	200 ul/min
retention time Create New Query Add to Query	11.8 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 1.9.6
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.0741011151224724
normalized entropy Create New Query Add to Query	0.38740008805012416
precursor m/z Create New Query Add to Query	372.0288
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.8821446082307813 ppm
mass error Create New Query Add to Query	-7.002120000265677E-4 Da