Spectrum LU022001 for Labetalol

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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/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
SGUAFYQXFOLMHL-UHFFFAOYSA-N
C19H24N2O3
328.178692628
N=C(O)C1=CC(=CC=C1O)C(O)CNC(C)CCC=2C=CC=CC2

Mass Spectral Metadata

NameValue
2020.08.19
LU022001
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
328.1787
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
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
13.584 min
0.1% formic acid
methanol
17012261.25
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
1.0070748991832705
0.4199828535497311
329.186
[M+H]+
2.0129288610185174 ppm
-6.626280000432416E-4 Da