ACCESSION: MSBNK-BAFG-CSL2311096304
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flecainide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₂₀F₆N₂O₃
CH$EXACT_MASS: 414.1378
CH$SMILES: FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2
CH$IUPAC: 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)
CH$LINK: CAS 54143-55-4
CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.983 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udj-3069000000-2e1cfc9b4d2f1c786a04
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  44.0569 14.9 17
  79.0566 51 58
  81.0728 120.7 138
  82.0672 38.3 44
  84.0827 28.2 32
  97.0891 12.2 14
  98.0979 201.1 231
  107.013 9.7 11
  135.0079 28 32
  189.0523 12.6 14
  190.0238 9.4 10
  209.0228 104.2 119
  218.0192 139.2 159
  219.0272 23.1 26
  225.0341 32.8 37
  232.0976 274.5 315
  237.0175 120.8 138
  246.0373 9.5 10
  253.0289 84.3 96
  254.035 12.4 14
  281.0237 58.6 67
  287.0509 15.3 17
  298.1055 41.2 47
  301.0294 869.5 999
  314.1008 14.4 16
  315.1087 54.9 63
  398.1197 400.5 460
//