ACCESSION: MSBNK-BAFG-CSL2311096307
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a70-6950000000-20023c8dd02aad22f6a4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  44.0576 13.5 74
  51.0287 6.6 36
  53.0445 5.7 31
  55.0593 7.2 39
  56.0539 8.5 46
  64.0338 3.2 17
  65.042 2.5 13
  69.0725 3.7 20
  70.0681 3.9 21
  77.0408 12.6 69
  79.0206 81.4 447
  79.056 19.5 107
  80.0507 1.9 10
  81.0718 31.3 171
  82.0668 15.9 87
  83.0126 37 203
  83.0292 10.5 57
  84.082 19.3 106
  92.0258 12.4 68
  95.0309 1.9 10
  96.0801 3.9 21
  97.0885 4.2 23
  98.0967 30.6 168
  99.0239 27.4 150
  101.0196 8.6 47
  105.0324 1.9 10
  107.013 181.8 999
  111.0234 4.9 26
  114.0269 20.4 112
  127.019 63.1 346
  129.013 5.3 29
  133.0242 2.6 14
  135.0075 161 884
  142.022 8 43
  143.03 2.8 15
  145.0256 2.9 15
  163.0348 2.1 11
  170.0158 4 21
  171.0246 8.2 45
  175.0363 2.6 14
  181.0261 23.7 130
  187.0359 4.1 22
  189.0148 2.1 11
  189.0509 2 10
  190.0224 26.5 145
  203.03 5.1 28
  204.1019 2.2 12
  209.022 134.8 740
  218.018 50 274
  219.0254 15.6 85
  225.0325 44.2 242
  231.0253 4.6 25
  232.0955 18.6 102
  237.0156 13.2 72
  253.027 11.4 62
  281.0226 4.1 22
  301.029 8.1 44
//