Spectrum LU044605 for Monuron

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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/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)
BMLIZLVNXIYGCK-UHFFFAOYSA-N
C9H11ClN2O
198.055990652
O=C(NC1=CC=C(Cl)C=C1)N(C)C

Mass Spectral Metadata

NameValue
LU044605
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Peaks with additional N2/O included
RMassBank 2.99.2
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
198.056
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
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
15.153 min
0.1% formic acid
methanol
7504529.75
loess on assigned fragments and MS1
positive
0.6555619811933194
0.24840763170874056
199.0633
[M+H]+
3.3188036167060098 ppm
-6.606519999934335E-4 Da