ACCESSION: MSBNK-Athens_Univ-AU227603
RECORD_TITLE: Flecainide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2276

CH$NAME: Flecainide
CH$NAME: N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀F₆N₂O₃
CH$EXACT_MASS: 414.1378118
CH$SMILES: c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F
CH$IUPAC: InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
CH$LINK: CAS 99495-90-6
CH$LINK: CHEBI 75984
CH$LINK: KEGG C07001
CH$LINK: PUBCHEM CID:3356
CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3239
CH$LINK: COMPTOX DTXSID8023054

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.299 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 415.1453
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0002-0009300000-a6e3b9fe398c01b42471
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  232.0962 C5H15F5NO3+ 11 232.0967 -1.8
  301.029 C14H6F5O2+ 8 301.0282 2.66
  302.0321 C13[13]CH6F5O2+ 1 302.0322 -0.3
  315.1071 C15H16F3NO3+ 9 315.1077 -1.91
  318.0553 C14H9F5NO2+ 8 318.0548 1.45
  398.1188 C17H18F6NO3+ 1 398.1185 0.64
  399.1219 C16[13]CH18F6NO3+ 1 399.1224 -1.39
  400.1239 C15[13]C2H18F6NO3+ 1 400.1258 -4.73
  415.1451 C17H21F6N2O3+ 1 415.1451 0.03
  416.1482 C16[13]CH21F6N2O3+ 1 416.149 -1.79
  417.1505 C15[13]C2H21F6N2O3+ 1 417.1523 -4.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  232.0962 14324 6
  301.029 443464 191
  302.0321 40708 17
  315.1071 19132 8
  318.0553 17248 7
  398.1188 2312160 999
  399.1219 358604 154
  400.1239 28252 12
  415.1451 994040 429
  416.1482 168412 72
  417.1505 17852 7
//