ACCESSION: MSBNK-BAFG-CSL2311096318
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a6r-8910000000-6579a30a7d7af186b90b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  44.0576 11.9 73
  51.0295 16.2 100
  53.0439 5.4 33
  55.0603 5.9 36
  56.0543 9.6 59
  64.0341 2.9 17
  65.042 3.7 22
  69.0737 2.7 16
  70.0683 3.6 22
  77.0409 13.3 82
  79.0212 119.1 738
  79.0575 17.1 106
  81.0722 17.2 106
  82.0673 12 74
  83.0133 36.4 225
  83.0289 10 62
  84.0825 16.5 102
  92.027 11.3 70
  95.0291 3 18
  96.081 2.8 17
  98.0973 15 93
  99.0246 29 179
  101.0204 9 55
  105.0329 1.6 9
  107.0138 161.1 999
  107.0491 2 12
  111.0237 2.6 16
  114.0276 23.3 144
  127.0196 45.1 279
  129.0133 3.2 19
  133.0255 2.2 13
  135.0082 78.5 486
  142.0219 5.3 32
  143.0303 2.7 16
  145.0259 2 12
  163.0354 1.7 10
  171.0247 4.3 26
  181.0274 14.1 87
  187.0369 2.4 14
  190.0242 8.9 55
  203.0308 2 12
  209.0227 40.5 251
  218.0184 9.4 58
  219.0258 5 31
  225.0335 15.4 95
  232.0954 3.4 21
  253.0288 2 12
//