Spectrum LU049704 for Z-Tetrachlorvinphos

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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/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-
UBCKGWBNUIFUST-YHYXMXQVSA-N
C10H9Cl4O4P
363.899256118
O=P(OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl)(OC)OC

Mass Spectral Metadata

NameValue
LU049704
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
363.8993
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
18.351 min
0.1% formic acid
methanol
2221345.03125
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.0252999474640292
0.3997349672738731
364.9065
[M+H]+
1.9898741184075195 ppm
-7.261179999886735E-4 Da