Spectrum TUE00533 for Metoprolol

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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/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
IUBSYMUCCVWXPE-UHFFFAOYSA-N
C15H25NO3
267.18344365999997
OC(COC1=CC=C(C=C1)CCOC)CNC(C)C

Mass Spectral Metadata

NameValue
TUE00533
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)
267.18344
6550 Q-TOF (Agilent Technologies)
LC-ESI-QTOF
MS2
40.0V
12000 (m/z 120) - 26000 (m/z 1000)
Flow injection
AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
positive
2.9925491252122782
0.8287502506588074
268.19072
[M+H]+
2.586442961067489 ppm
-6.936599999676218E-4 Da