Spectrum LU087952 for 3-((Ethylphenylamino)methyl)benzenesulfonic acid

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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/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
BQGRVFPPZJPWPB-UHFFFAOYSA-N
C15H17NO3S
291.092914404
O=S(=O)(O)C=1C=CC=C(C1)CN(C=2C=CC=CC2)CC

Mass Spectral Metadata

NameValue
LU087952
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
291.0929
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
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
11.220 min
0.1% formic acid
methanol
5191305.074463
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.0157370213390198
0.5668936253908179
290.0856
[M-H]-
0.13238850880064576 ppm
-3.8404000008540606E-5 Da