ACCESSION: MSBNK-BAFG-CSL2311096314
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a4r-3590000000-6dae6258c68db978a937
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  44.058 14.3 57
  51.0289 2.8 11
  53.0441 4.1 16
  55.0594 5.3 21
  56.0549 7.7 30
  69.0733 4 16
  70.0682 5 20
  77.0407 11 44
  79.0208 23.6 94
  79.057 39.6 158
  81.0727 52.6 210
  82.0674 22 88
  83.0125 19.8 79
  83.0301 6.3 25
  84.0832 22.9 91
  92.0273 9.5 38
  96.0816 3.3 13
  97.0894 7.8 31
  98.0975 53.3 213
  99.0247 10.1 40
  101.0194 4 16
  107.0137 112.1 449
  111.0238 6.1 24
  114.0277 9 36
  127.0196 42.9 171
  129.0148 5.2 20
  135.0086 190.4 762
  142.0226 6.4 25
  170.0183 4 16
  171.0261 8.1 32
  175.0362 4.9 19
  181.0273 21.8 87
  187.0363 5.7 22
  189.0532 4.7 18
  190.0243 38.7 155
  203.0326 7.9 31
  204.1024 5.4 21
  207.0434 4.5 18
  209.0232 249.4 999
  215.0316 4.3 17
  218.0195 156.3 626
  219.0265 20.5 82
  225.0345 77.1 308
  231.0272 6.8 27
  232.0977 69.2 277
  237.0176 52.5 210
  246.0389 3.2 12
  253.0291 45.2 181
  254.0366 9.9 39
  281.0234 20.1 80
  298.1074 6.5 26
  301.0305 77.1 308
  314.1002 3.6 14
//