Spectrum LU037603 for Chlorfenvinphos

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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
C12H14Cl3O4P
357.969528598
O=P(OC(=CCl)C1=CC=C(Cl)C=C1Cl)(OCC)OCC
InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
FSAVDKDHPDSCTO-WQLSENKSSA-N

Mass Spectral Metadata

NameValue
LU037603
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
357.9695
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
18.582 min
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
0.1% formic acid
methanol
8454148.328125
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.0656295364909147
0.4849889025831027
358.9768
[M+H]+
1.9460811951786168 ppm
-6.985979999853953E-4 Da