Spectrum EA293101 for Teflubenzuron

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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/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
CJDWRQLODFKPEL-UHFFFAOYSA-N
C14H6Cl2F4N2O2
379.974245672
FC1=CC=CC(F)=C1C(O)=NC(O)=NC2=CC(Cl)=C(F)C(Cl)=C2F

Mass Spectral Metadata

NameValue
LTQ Orbitrap XL Thermo Scientific
MS2
7500
XBridge C18 3.5um, 2.1x50mm, Waters
EA293101
2014.01.14
Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
CC BY
Copyright (C) 2012 Eawag, Duebendorf, Switzerland
379.9742
LC-ESI-ITFT
ESI
CID
35 % (nominal)
90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
200 ul/min
16.1 min
water with 0.1% formic acid
methanol with 0.1% formic acid
Spline
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 1.3.1
positive
0.8953720643979471
0.8150027754408622
380.9815
[M+H]+
1.8784954125398374 ppm
-7.15672000012546E-4 Da