Spectrum UF401201 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
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-TVJDWZFNSA-N
C20H19F3N2O4
408.129691748
O=C(OC)C(=NOC)C=1C=CC=CC1CON=C(C2=CC=CC(=C2)C(F)(F)F)C

Mass Spectral Metadata

NameValue
15000
UF401201
2017.01.05
Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
CC BY
Copyright (C) 2017
408.1297
LTQ Orbitrap XL Thermo Scientific
LC-ESI-ITFT
MS2
ESI
HCD
55 (nominal)
Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
200 uL/min
26.689 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.2.1
positive
2.5970507257300595
0.749350440589568
409.137
[M+H]+
1.617423992519067 ppm
-6.617480000272735E-4 Da