Spectrum LU055153 for 4,4'-Sulfonyldiphenol

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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/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
VPWNQTHUCYMVMZ-UHFFFAOYSA-N
C12H10O4S
250.02997979999998
O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(O)C=C2

Mass Spectral Metadata

NameValue
0.5175709943264455
LU055153
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
250.03
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
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
13.529 min
0.1% formic acid
methanol
14591607.37305
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.5757565053416858
249.0227
[M-H]-
0.015259653042773236 ppm
-3.800000001774606E-6 Da