MassBank of North America

Spectrum WA000627 for Timolol

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0191000000-a1ee370f2e0e37d89150
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
- Superclass
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  Organic nitrogen compounds
  - Class
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    Organonitrogen compounds
    - Subclass
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      Amines
      - Intermediate Parent 1
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        Tertiary amines
        Intermediate Parent 2
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        Tertiary alkylarylamines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
InChIKey Create New Query Add to Query	BLJRIMJGRPQVNF-JTQLQIEISA-N
molecular formula Create New Query Add to Query	C13H24N4O3S
total exact mass Create New Query Add to Query	316.156911628
SMILES Create New Query Add to Query	OC(COC1=NSN=C1N2CCOCC2)CNC(C)(C)C

External Identifier	Value
cas Create New Query Add to Query	29023-48-1

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA000627
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.
license Create New Query Add to Query	CC BY-NC
exact mass Create New Query Add to Query	316.15691
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	11.580 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	45 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	1.9071596553540875
normalized entropy Create New Query Add to Query	0.6264232549983071