MassBank of North America

Spectrum WA000524 for Brompheniramine

Rating: ★★★★☆

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

SPLASH:
splash10-00b9-0090000000-98160c59a7e164e2359a
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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  Organoheterocyclic compounds
  - Class
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    Pyridines and derivatives
    - Subclass
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      Pheniramines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
InChIKey Create New Query Add to Query	ZDIGNSYAACHWNL-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C16H19BrN2
total exact mass Create New Query Add to Query	318.07316070800005
SMILES Create New Query Add to Query	BrC1=CC=C(C=C1)C(C2=NC=CC=C2)CCN(C)C

External Identifier	Value
cas Create New Query Add to Query	86-22-6

Mass Spectral Metadata

Name	Value
ionization mode Create New Query Add to Query	positive
accession Create New Query Add to Query	WA000524
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	318.07316
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	13.190 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
spectral entropy Create New Query Add to Query	1.3135215808903256
normalized entropy Create New Query Add to Query	0.5704551744415042