Spectrum LU035456 for 2,4-D-methyl

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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/c1-13-9(12)5-14-8-3-2-6(10)4-7(8)11/h2-4H,5H2,1H3
HWIGZMADSFQMOI-UHFFFAOYSA-N
C9H8Cl2O3
233.98504947599997
O=C(OC)COC1=CC=C(Cl)C=C1Cl

Mass Spectral Metadata

NameValue
2020.08.19
LU035456
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
90
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
4382822.109375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.0904329414227698
0.7865810985062978
232.9778
[M-H]-
0.11384775725560473 ppm
2.652400002034483E-5 Da