ACCESSION: MSBNK-BAFG-CSL2311108386
RECORD_TITLE: Flecainide meta-O-dealkylated; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-053s-9400000000-6f58ee16d86aa81235b1
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  42.0481 0.6 11
  44.0596 4 75
  51.0319 13.5 253
  54.0192 7.1 133
  56.0572 4.3 80
  57.0213 1.2 22
  65.0442 9.1 170
  66.0511 0.6 11
  67.0553 0.7 13
  68.0544 0.5 9
  69.0017 0.8 15
  69.0751 0.6 11
  70.0704 1.4 26
  71.034 7.1 133
  74.0203 0.7 13
  75.0256 3.9 73
  77.0418 5.3 99
  79.0203 2.1 39
  79.0574 8.8 165
  80.0289 47.4 890
  81.036 4.1 76
  81.0737 3.7 69
  82.0079 17.9 336
  82.0687 4 75
  83.0324 2.4 45
  84.0834 5.7 107
  92.0273 0.6 11
  93.0347 1.4 26
  95.0301 10.3 193
  96.0817 0.8 15
  98.097 4 75
  99.0245 53.2 999
  105.0327 2.2 41
  108.0201 46.5 873
  109.0262 1.2 22
  114.027 0.9 16
  115.0343 1.9 35
  121.0251 1.5 28
  123.0232 0.7 13
  123.0348 1 18
  125.0159 0.6 11
  127.017 31.4 589
  135.0428 0.5 9
  136.0138 17.9 336
  137.0223 2.1 39
  143.0283 12 225
  155.0098 0.8 15
  171.0232 1.1 20
  172.0285 0.8 15
//