ACCESSION: MSBNK-BAFG-CSL2311096305
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9200000000-3f50477bde0c8bb7dc76
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  44.0572 10.6 86
  51.03 39.5 323
  53.0081 4.9 40
  53.0447 3.9 31
  55.0596 5.3 43
  56.0543 8.8 72
  57.0178 1.9 15
  63.0108 1.4 11
  64.0338 5.7 46
  65.042 2.7 22
  66.0498 1.6 13
  70.0249 1.5 12
  70.0674 2.1 17
  71.0327 1.8 14
  75.0261 2.3 18
  77.0411 12.1 99
  79.0212 121.9 999
  79.0554 11.7 95
  81.0718 5.7 46
  82.0246 1.7 13
  82.0665 4.6 37
  83.0124 25.8 211
  83.0305 7.7 63
  84.082 9.9 81
  88.0134 3.1 25
  92.0267 5.8 47
  95.0297 3.8 31
  98.0963 5.7 46
  99.0248 21.5 176
  101.0206 7.1 58
  107.0135 52.8 432
  113.0194 1.7 13
  114.0273 15.1 123
  127.0187 8 65
  127.0349 2.7 22
  135.0068 8.6 70
  209.0221 1.3 10
//