Spectrum LU024804 for Coumaphos

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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/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
BXNANOICGRISHX-UHFFFAOYSA-N
C14H16ClO5PS
362.014458922
O=C1OC=2C=C(OP(=S)(OCC)OCC)C=CC2C(=C1Cl)C

Mass Spectral Metadata

NameValue
363.0217
LU024804
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
362.0145
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
18.628 min
0.1% formic acid
methanol
6801599.65625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.8464525728617853
0.6677612804547454
[M+H]+
2.007929553543258 ppm
-7.289220000075147E-4 Da