ACCESSION: MSBNK-Athens_Univ-AU228501
RECORD_TITLE: Propafenone; LC-ESI-QTOF; MS2; CE: 10 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 2285

CH$NAME: Propafenone
CH$NAME: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₇NO₃
CH$EXACT_MASS: 341.1990937
CH$SMILES: CCCNCC(COc1ccccc1C(=O)CCc2ccccc2)O
CH$IUPAC: InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
CH$LINK: CAS 54063-53-5
CH$LINK: CHEBI 63619
CH$LINK: KEGG C07381
CH$LINK: PUBCHEM CID:4932
CH$LINK: INCHIKEY JWHAUXFOSRPERK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4763
CH$LINK: COMPTOX DTXSID9045184

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.721 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$FOCUSED_ION: BASE_PEAK 342.2065
MS$FOCUSED_ION: PRECURSOR_M/Z 342.2064
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$SPLASH: splash10-0006-0009000000-2744bcb5a063216d2488
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  324.1954 C21H26NO2+ 1 324.1958 -1.19
  342.2081 C21H28NO3+ 1 342.2064 5.04
  344.2122 C19[13]C2H28NO3+ 1 344.2136 -4.26
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  324.1954 17564 6
  342.2081 2508800 999
  344.2122 96788 38
//