Spectrum TUE00192 for Bisoprolol

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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
C18H31NO4
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
VHYCDWMUTMEGQY-UHFFFAOYSA-N
325.225308472
OC(COC1=CC=C(C=C1)COCCOC(C)C)CNC(C)C

Mass Spectral Metadata

NameValue
TUE00192
2015.11.27
Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
CC BY
Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
CONFIDENCE Reference Standard (Level 1)
325.22531
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
20.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
positive
1.844108236071889
0.6508892949910159
326.23259
[M+H]+
2.1103716216056196 ppm
-6.884719999789013E-4 Da