ACCESSION: MSBNK-BAFG-CSL2311108377
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0f8a-9100000000-c05fc723ece658074984
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  42.0445 0.4 17
  44.0608 2.8 123
  51.0324 19 836
  54.0175 7.6 334
  56.0567 3.3 145
  57.0196 1.2 52
  65.0429 3.9 171
  67.0454 0.7 30
  68.0567 0.6 26
  69.003 0.8 35
  70.0704 0.9 39
  71.0336 4.2 184
  73.0147 0.6 26
  74.0183 1.6 70
  75.0265 4.9 215
  77.0405 4.3 189
  79.0201 2.6 114
  79.0578 3.5 154
  80.0284 19.2 844
  80.0501 0.7 30
  81.0355 1.7 74
  81.0725 1.5 66
  82.0077 8.1 356
  82.0681 1.2 52
  83.0327 1 44
  84.0834 3.5 154
  92.03 0.6 26
  95.0298 4.2 184
  98.0955 1.4 61
  99.0244 22.7 999
  105.0301 0.4 17
  107.0377 0.5 22
  108.0197 11.5 506
  114.0285 1.1 48
  125.0174 0.5 22
  127.0172 3.5 154
  136.0135 1.4 61
  143.0262 1.3 57
//