Spectrum LU064401 for Metribuzin

CLEAN

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/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
FOXFZRUHNHCZPX-UHFFFAOYSA-N
C8H14N4OS
214.088832068
O=C1C(=NN=C(SC)N1N)C(C)(C)C

Mass Spectral Metadata

NameValue
HCD
LU064401
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
214.0888
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
15
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
15.295 min
0.1% formic acid
methanol
11974734.375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.42335628529509084
0.15269350333110018
215.0961
[M+H]+
3.2639736377423016 ppm
-7.020679999811819E-4 Da