Spectrum LU032054 for alpha-(2,5-Dichlorophenoxy)propionic acid

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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/C9H8Cl2O3/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
LDRYOEIGQCIMEK-UHFFFAOYSA-N
C9H8Cl2O3
233.98504947599997
O=C(O)C(OC1=CC(Cl)=CC=C1Cl)C

Mass Spectral Metadata

NameValue
LU032054
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
233.985
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
17.343 min
0.1% formic acid
methanol
4589598.326172
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.5986067558810241
0.3340887915825679
232.9778
[M-H]-
0.11384775725560473 ppm
2.652400002034483E-5 Da