ACCESSION: MSBNK-BAFG-CSL2311108376
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
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$NAME: Flecainide meta-O-dealkylated
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C₁₅H₁₉F₃N₂O₃
CH$EXACT_MASS: 332.1348
CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)O)OCC(F)(F)F
CH$IUPAC: InChI=1S/C15H19F3N2O3/c16-15(17,18)9-23-13-5-4-11(21)7-12(13)14(22)20-8-10-3-1-2-6-19-10/h4-5,7,10,19,21H,1-3,6,8-9H2,(H,20,22)
CH$LINK: CAS 83526-33-4
CH$LINK: INCHIKEY FVJPPEWHZCSTAC-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 5.586 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 333.1421
MS$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$SPLASH: splash10-05p9-2910000000-9692152a8eae887dbf73
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  44.0615 4.5 22
  56.0575 3.5 17
  65.0438 7.7 37
  77.0419 4.7 23
  79.0573 17.7 87
  80.0288 31.2 153
  81.0728 22.3 109
  82.0077 5.3 26
  82.0687 16.4 80
  84.083 9.9 48
  93.0346 4.1 20
  95.0289 5 24
  97.0901 2.9 14
  98.0968 28.1 138
  99.0242 31.7 156
  105.0327 5.8 28
  108.0198 79.4 391
  115.0332 3.5 17
  121.0271 4.5 22
  125.0384 4 19
  127.0172 148.7 732
  133.0264 5.6 27
  135.0298 3.7 18
  136.0132 202.7 999
  137.0214 18.9 93
  143.0274 59.3 292
  149.021 5 24
  155.0113 76.6 377
  164.0301 3 14
  171.0217 61.4 302
  172.0292 10 49
  199.0159 30.8 151
  205.0416 2.5 12
  216.0973 12.2 60
  219.0219 109.7 540
  232.0899 6.9 34
//