Spectrum LU041251 for Sulfaquinoxaline

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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/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)
NHZLNPMOSADWGC-UHFFFAOYSA-N
C14H12N4O2S
300.06809662399996
O=S(=O)(N=C1C=NC=2C=CC=CC2N1)C3=CC=C(N)C=C3

Mass Spectral Metadata

NameValue
MS2
LU041251
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
300.0681
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
ESI
HCD
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
13.928 min
0.1% formic acid
methanol
7337005.930176
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.008889412492309796
0.012824711319071744
299.0608
[M-H]-
0.06896256547543124 ppm
-2.0624000001134846E-5 Da