ACCESSION: MSBNK-BAFG-CSL2311096319
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-056r-9500000000-a41a3e20355af2f7b248
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  44.0576 9.4 74
  51.0298 26.7 210
  53.0082 2.6 20
  55.0599 5 39
  56.0545 7.6 59
  57.0185 1.3 10
  63.0091 1.3 10
  64.0337 3.3 26
  65.042 3.1 24
  66.05 1.3 10
  68.0543 1.3 10
  69.0723 1.7 13
  70.0673 2.9 22
  71.0311 1.9 14
  77.0411 12.3 96
  79.0209 126.7 999
  79.0563 7.1 55
  79.0657 2.2 17
  81.0723 9.9 78
  82.0251 1.6 12
  82.067 7.4 58
  83.0129 31.6 249
  83.0291 9.9 78
  84.082 11.5 90
  88.0128 2.1 16
  92.0269 6.8 53
  95.0292 4.3 33
  96.0805 1.7 13
  98.0969 9.1 71
  99.0245 28 220
  101.02 8 63
  105.0324 1.4 11
  107.0131 94.3 743
  107.0408 1.5 11
  110.0165 1.6 12
  111.0234 1.4 11
  113.0188 1.5 11
  114.0272 20.2 159
  127.0185 21.7 171
  129.0149 2.2 17
  135.0071 24.1 190
  142.0224 2.3 18
  143.0299 2.1 16
  145.0259 1.6 12
  171.0265 2 15
  181.0255 4.1 32
  190.0213 2.8 22
  209.0206 7.2 56
  225.0337 3.4 26
//