Spectrum LU130904 for Sulfamethazine

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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/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
ASWVTGNCAZCNNR-UHFFFAOYSA-N
C12H14N4O2S
278.083746688
O=S(=O)(NC=1N=C(C=C(N1)C)C)C2=CC=C(N)C=C2

Mass Spectral Metadata

NameValue
LU130904
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
278.0837
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
60
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
16.910 min
0.1% formic acid
methanol
42073226.65625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.7730135657183348
0.5212909945414188
279.091
[M+H]+
2.567936622862597 ppm
-7.166880000113451E-4 Da