ACCESSION: MSBNK-Eawag-EQ302002
RECORD_TITLE: Flecainide; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3020

CH$NAME: Flecainide
CH$NAME: N-(2-piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀F₆N₂O₃
CH$EXACT_MASS: 414.13781
CH$SMILES: C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)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 54143-55-4
CH$LINK: KEGG C07001
CH$LINK: PUBCHEM CID:3356
CH$LINK: INCHIKEY DJBNUMBKLMJRSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3239
CH$LINK: COMPTOX DTXSID8023054

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 415.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 415.1451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-00kb-2009500000-68b872fada8afdd4e580
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 -0.08
  82.0652 C5H8N+ 1 82.0651 0.66
  84.0808 C5H10N+ 1 84.0808 0.17
  98.0964 C6H12N+ 1 98.0964 -0.06
  232.0968 C13H14NO3+ 1 232.0968 -0.04
  301.0295 C14H6F5O2+ 2 301.0282 4.1
  315.1074 C15H16F3NO3+ 1 315.1077 -0.95
  318.0558 C11H10F6NO3+ 2 318.0559 -0.5
  397.1342 C17H19F6N2O2+ 1 397.1345 -0.71
  398.1186 C17H18F6NO3+ 1 398.1185 0.15
  415.1451 C17H21F6N2O3+ 1 415.1451 -0.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0542 2477202.2 4
  81.0699 24407485.6 41
  82.0652 1187226.4 2
  84.0808 7320315.5 12
  98.0964 121377811.2 204
  232.0968 1972116.4 3
  301.0295 50589691.6 85
  315.1074 2063381.3 3
  318.0558 2528405.8 4
  397.1342 1889820.9 3
  398.1186 592819336.3 999
  415.1451 408328346.1 688
//