ACCESSION: MSBNK-BAFG-CSL2311108384
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-9000000000-864577cf8a1a29e480d1
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  44.0599 2.7 106
  51.0325 25.4 999
  53.0123 0.5 19
  54.0186 7.2 283
  56.0566 3.3 129
  57.0224 1.4 55
  65.0454 2.7 106
  66.0509 0.5 19
  68.0546 0.7 27
  69.0029 0.7 27
  71.0332 3.9 153
  73.0134 1 39
  74.0193 2.1 82
  75.0266 3 117
  75.0343 0.7 27
  77.0406 4.5 176
  79.0205 2.7 106
  79.0573 3.5 137
  80.0295 11 432
  80.0481 0.6 23
  81.0353 0.9 35
  81.0727 1.2 47
  82.0086 4.2 165
  82.067 0.7 27
  83.0312 0.6 23
  84.0839 3.2 125
  92.0262 0.5 19
  95.0298 2.1 82
  98.0984 0.8 31
  99.0249 12.5 491
  108.0213 4.6 180
  114.0284 0.7 27
  127.0168 1.2 47
  136.0114 0.5 19
//