Spectrum LU135202 for Tetraconazole

Rating: (*)(*)(*)(*)(*)

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/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
LQDARGUHUSPFNL-UHFFFAOYSA-N
C13H11Cl2F4N3O
371.02153021199996
FC(F)C(F)(F)OCC(C1=CC=C(Cl)C=C1Cl)CN2N=CN=C2

Mass Spectral Metadata

NameValue
2020.08.19
LU135202
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
371.0215
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
17.947 min
0.1% formic acid
methanol
15756173.07813
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.3068817330607798
0.5450120144470005
372.0288
[M+H]+
1.8821446080779882 ppm
-7.002119999697243E-4 Da