Spectrum AU227601 for Flecainide

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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.

Compound Metadata

NameValue
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)
DJBNUMBKLMJRSA-UHFFFAOYSA-N
C17H20F6N2O3
414.13781181999997
FC(F)(F)COC1=CC=C(OCC(F)(F)F)C(=C1)C(O)=NCC2NCCCC2

Mass Spectral Metadata

NameValue
AU227601
2018.12.19
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2018 Department of Chemistry, University of Athens
414.1378118
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
10 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
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
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
6.316 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.10.0
positive
0.5704426464467337
0.4114873885701395
415.1451
[M+H]+
1.6423655246185345 ppm
-6.81819999954314E-4 Da