Spectrum LU038204 for Benzadox

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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/C9H9NO4/c11-8(12)6-14-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
WDRGQGLIUAMOOC-UHFFFAOYSA-N
C9H9NO4
195.053157768
O=C(O)CON=C(O)C=1C=CC=CC1

Mass Spectral Metadata

NameValue
LU038204
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
195.0532
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
Peaks with additional N2/O included
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
11.439 min
0.1% formic acid
methanol
1638909
loess on assigned fragments and MS1
RMassBank 2.99.2
positive
1.0504022515876652
0.7577050596520629
196.0604
[M+H]+
3.7119581517665665 ppm
-7.277680000186137E-4 Da