Spectrum LU098805 for Metolachlor

NOISY

Rating: (*)(*)(*)(*)(*)

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/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
WVQBLGZPHOPPFO-UHFFFAOYSA-N
C15H22ClNO2
283.13390662399996
O=C(N(C=1C(=CC=CC1CC)C)C(C)COC)CCl

Mass Spectral Metadata

NameValue
LU098805
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
283.1339
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
18.192 min
0.1% formic acid
methanol
23578516.25
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
3.4144167081228294
0.8010023756446714
284.1412
[M+H]+
2.3812949334222204 ppm
-6.766239999365098E-4 Da