Spectrum LU019554 for Lufenuron

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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/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
PWPJGUXAGUPAHP-UHFFFAOYSA-N
C17H8Cl2F8N2O3
509.97842323599997
O=C(N=C(O)C=1C(F)=CC=CC1F)NC=2C=C(Cl)C(OC(F)(F)C(F)C(F)(F)F)=CC2Cl

Mass Spectral Metadata

NameValue
LU019554
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
509.9784
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
19.448 min
0.1% formic acid
methanol
7793546.654297
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.2041094802799641
0.44464075288924726
508.9711
[M-H]-
0.09280684109635914 ppm
-4.723600000033912E-5 Da