ACCESSION: MSBNK-BAFG-CSL2311096317
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ue9-3293000000-a893cf55c497e3660ac6
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  44.0574 17.1 41
  55.0588 4.9 11
  56.0539 7.6 18
  69.0725 5.1 12
  70.0689 5.1 12
  77.0415 8.7 20
  79.02 7.5 18
  79.057 56.7 136
  81.0727 81.9 197
  82.0678 29.6 71
  83.0126 6.5 15
  84.0831 26.5 63
  92.0269 5.4 13
  97.0894 11.3 27
  98.0978 94.4 227
  107.0133 37.7 90
  111.0244 4.7 11
  127.019 19.9 48
  135.0085 107.9 260
  171.0253 5.7 13
  175.0368 5.7 13
  181.0273 11.8 28
  187.0377 4.6 11
  189.0522 10.9 26
  190.0236 28.8 69
  203.0329 7 16
  204.1021 6.5 15
  207.0426 7.9 19
  209.0229 225.1 543
  215.0325 5 12
  218.0195 216.5 522
  219.0273 24.8 59
  225.0345 70.3 169
  231.027 7 16
  232.0978 178.1 429
  237.0176 120.3 290
  246.0368 7.5 18
  253.0293 89.9 216
  254.036 18.4 44
  281.0238 49.9 120
  287.0545 4.3 10
  298.1064 22 53
  301.0306 413.9 999
  314.101 7.9 19
  315.1083 5.1 12
  398.1194 21.2 51
//