MassBank of North America

Spectrum WA001786 for Bretylium

Rating: ★★★★☆

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

SPLASH:
splash10-00xr-0900000000-60e423da47aa719cf700
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Phenylmethylamines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
InChIKey Create New Query Add to Query	AAQOQKQBGPPFNS-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	[C11H17BrN]+
total exact mass Create New Query Add to Query	242.05388806409073
SMILES Create New Query Add to Query	BrC=1C=CC=CC1C[N+](C)(C)CC

External Identifier	Value
cas Create New Query Add to Query	59-41-6
pubchem cid Create New Query Add to Query	2431

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	WA001786
date Create New Query Add to Query	2016.01.19 (Created 2007.08.01, modified 2012.05.21)
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	242.05444
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	10.740 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	60 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	0.9156090183762572
normalized entropy Create New Query Add to Query	0.440314863401546