ACCESSION: MSBNK-BAFG-CSL2311108381
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-057r-4900000000-be8190adf8032dd3628b
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  44.0615 5 36
  51.0325 3.5 25
  54.0172 2.2 15
  56.0571 4.2 30
  65.044 11 79
  69.0743 1.4 10
  70.0715 2.1 15
  71.0341 2.8 20
  75.0266 1.5 10
  77.0421 5.4 38
  79.0239 1.7 12
  79.0574 16.9 121
  80.0291 56.5 407
  81.0361 2.5 18
  81.0732 12.2 87
  82.0078 17.8 128
  82.0683 11.2 80
  83.0315 2.6 18
  84.0832 10.1 72
  93.0348 3.2 23
  95.0299 9 64
  96.0827 1.5 10
  98.0971 12.9 93
  99.0249 59.7 430
  105.0343 5.8 41
  108.0205 102.1 736
  109.0268 2.4 17
  111.0244 1.5 10
  115.0344 3.9 28
  121.0274 4.5 32
  123.0247 2.8 20
  125.0404 1.8 12
  127.0178 123.7 892
  133.0261 3.1 22
  135.0306 2.8 20
  136.0139 138.5 999
  137.0211 12.6 90
  143.0285 50.3 362
  149.0212 5 36
  155.0113 25.4 183
  171.0227 21.2 152
  172.0306 5.6 40
  199.0161 7.2 51
  216.1007 3.3 23
  219.0227 16.1 116
//