Spectrum LU111205 for Trifloxystrobin

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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
C20H19F3N2O4
408.129691748
O=C(OC)C(=NOC)C=1C=CC=CC1CON=C(C2=CC=CC(=C2)C(F)(F)F)C
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13?,25-18-
ONCZDRURRATYFI-PLYARNRMSA-N

Mass Spectral Metadata

NameValue
LU111205
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
408.1297
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
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
18.993 min
0.1% formic acid
methanol
21400921.75
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.558609952269206
0.6475454653016939
409.137
[M+H]+
1.617423992519067 ppm
-6.617480000272735E-4 Da