ACCESSION: MSBNK-BAFG-CSL2311108375
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0a7s-8900000000-8d3c14a018b1174fa1e8
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  44.0622 5 50
  51.0328 8 80
  54.0193 5.4 54
  56.0563 5 50
  65.0446 11.1 111
  68.0538 1 10
  69.0754 1.6 16
  70.0698 1.9 19
  71.0338 5.5 55
  75.0256 1.9 19
  77.0415 5.9 59
  79.0221 2.5 25
  79.0575 12.3 123
  80.0292 70.7 711
  81.0359 3.8 38
  81.0721 7.4 74
  82.008 22.1 222
  82.068 6.3 63
  83.0314 3.5 35
  84.0837 8 80
  92.0284 1.2 12
  93.0349 2.2 22
  95.0308 10.5 105
  96.0781 1.1 11
  98.0964 7.6 76
  99.0247 77.5 780
  105.0336 4 40
  107.0395 1.4 14
  108.0205 99.2 999
  109.027 2.5 25
  111.0244 1 10
  115.0333 2.8 28
  121.0276 2.6 26
  123.0251 1.7 17
  127.018 82.5 830
  133.0266 1 10
  135.0331 1.2 12
  136.0138 63.5 639
  137.0219 7 70
  143.0284 28.1 282
  149.022 1.9 19
  155.0127 5.2 52
  171.0224 5.4 54
  172.0307 2 20
  199.0149 1.4 14
//