Spectrum LU108752 for Fenarimol

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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.

Compound Metadata

NameValue
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H
NHOWDZOIZKMVAI-UHFFFAOYSA-N
C17H12Cl2N2O
330.03266836399996
ClC1=CC=C(C=C1)C(O)(C=2C=NC=NC2)C=3C=CC=CC3Cl

Mass Spectral Metadata

NameValue
2020.08.19
LU108752
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
330.0327
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
18.039 min
0.1% formic acid
methanol
1128501.63623
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.4931370990416997
0.8333356818730747
329.0254
[M-H]-
0.023207934769591404 ppm
7.63600002073872E-6 Da