MassBank of North America

Spectrum WA001968 for Betaxolol

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0avi-0900000000-96c59123bf383535f288
Submitter:
Nihon Waters

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.

Kingdom
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Organic compounds
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  Benzenoids
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    Phenols
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      Tyrosols and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
InChIKey Create New Query Add to Query	NWIUTZDMDHAVTP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C18H29NO3
total exact mass Create New Query Add to Query	307.21474378799996
SMILES Create New Query Add to Query	OC(COC1=CC=C(C=C1)CCOCC2CC2)CNC(C)C

External Identifier	Value
cas Create New Query Add to Query	63659-18-7

Mass Spectral Metadata

Name	Value
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	307.21474
accession Create New Query Add to Query	WA001968
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2011.05.06)
author Create New Query Add to Query	Nihon Waters K.K.
instrument Create New Query Add to Query	ZQ, Waters
instrument type Create New Query Add to Query	LC-ESI-Q
ms level Create New Query Add to Query	MS1
ionization Create New Query Add to Query	ESI
retention time Create New Query Add to Query	13.660 min
column Create New Query Add to Query	2.1 mm id - 3. 5{mu}m XTerra C18MS
column temperature Create New Query Add to Query	35 C
sampling cone Create New Query Add to Query	75 V, 90 V
find peak Create New Query Add to Query	ignore rel.int. < 5
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.3533346152291075
normalized entropy Create New Query Add to Query	0.7919816404212228