MassBank of North America

Spectrum AU227612 for Flecainide

Rating: ★★★★☆

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

SPLASH:
splash10-00di-0090000000-8d4a6a9978cccc816b47
Submitter:
Nikolaos Thomaidis

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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
InChIKey Create New Query Add to Query	DJBNUMBKLMJRSA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C17H20F6N2O3
total exact mass Create New Query Add to Query	414.13781182
SMILES Create New Query Add to Query	FC(F)(F)COC1=CC=C(OCC(F)(F)F)C(=C1)C(O)=NCC2NCCCC2

External Identifier	Value
cas Create New Query Add to Query	99495-90-6
chebi Create New Query Add to Query	75984
kegg Create New Query Add to Query	C07001
pubchem cid Create New Query Add to Query	3356
chemspider Create New Query Add to Query	3239

Mass Spectral Metadata

Name	Value
exact mass Create New Query Add to Query	414.1378118
accession Create New Query Add to Query	AU227612
date Create New Query Add to Query	2018.12.20
author Create New Query Add to Query	Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2018 Department of Chemistry, University of Athens
instrument Create New Query Add to Query	Bruker maXis Impact
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	CID
collision energy Create New Query Add to Query	Ramp 28.5-42.8 eV
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
flow gradient Create New Query Add to Query	99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
flow rate Create New Query Add to Query	200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
retention time Create New Query Add to Query	6.739 min
SOLVENT A Create New Query Add to Query	90:10 water:methanol with 5mM ammonium acetate
SOLVENT B Create New Query Add to Query	methanol with 5mM ammonium acetate
recalibrate Create New Query Add to Query	identity on assigned fragments and MS1
whole Create New Query Add to Query	RMassBank 2.10.0
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.550637602882511
normalized entropy Create New Query Add to Query	0.794402139005585
precursor m/z Create New Query Add to Query	413.1305
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.08670383825579296 ppm
mass error Create New Query Add to Query	-3.582000005053487E-5 Da