ACCESSION: MSBNK-BAFG-CSL2311108371
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-000t-9200000000-3bf0a143dce4369921e5
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.045 0.6 14
  44.0619 3.3 81
  51.0329 14.6 360
  54.0186 7.7 189
  56.0567 3.7 91
  57.0218 1.1 27
  65.0445 7.1 175
  67.046 0.4 9
  68.0568 0.7 17
  69.0028 1.2 29
  70.0685 0.9 22
  71.0338 6.2 152
  73.0113 0.6 14
  74.0211 1.2 29
  75.0254 4 98
  77.043 4.8 118
  79.0216 2.6 64
  79.0577 6.2 152
  80.0292 32.7 806
  80.0495 0.8 19
  81.0359 3 74
  81.0716 2.6 64
  82.0089 12.7 313
  82.0682 1.7 41
  83.0337 1.6 39
  84.0843 3.8 93
  92.0252 0.5 12
  93.0334 0.8 19
  95.0304 6.9 170
  98.0966 2.1 51
  99.0251 40.5 999
  105.033 0.9 22
  107.0514 0.5 12
  108.0202 23.4 577
  109.028 0.8 19
  114.0275 0.9 22
  115.0335 1.1 27
  121.0291 0.6 14
  123.0288 1.2 29
  125.0182 1 24
  127.0179 11.4 281
  136.0145 5.3 130
  137.0219 0.6 14
  143.0278 4.2 103
//