Spectrum LU037954 for tau-Fluvalinate

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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/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1
INISTDXBRIBGOC-XMMISQBUSA-N
C26H22ClF3N2O3
502.12710490399996
N#CC(OC(=O)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2

Mass Spectral Metadata

NameValue
LU037954
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
502.1271
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
20.375 min
0.1% formic acid
methanol
467193.5253906
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.45788667454153814
0.6605908346502158
501.1198
[M-H]-
0.05767882246058204 ppm
-2.8903999975682382E-5 Da