Spectrum LU046055 for Topramezone

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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/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
IYMLUHWAJFXAQP-UHFFFAOYSA-N
C16H17N3O5S
363.088891644
O=C(C=1C=NN(C1O)C)C2=CC=C(C(C3=NOCC3)=C2C)S(=O)(=O)C

Mass Spectral Metadata

NameValue
LU046055
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
75
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
475593.1286621
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
2.5176258233149533
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
12.785 min
0.1% formic acid
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
methanol
363.0889
0.888611451939074
362.0816
[M-H]-
0.0432057305028046 ppm
-1.5644000029624294E-5 Da