ACCESSION: MSBNK-Athens_Univ-AU228502
RECORD_TITLE: Propafenone; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.712 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$SPLASH: splash10-0006-0009000000-e1719acdade216992d6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1064 C6H14NO+ 1 116.107 -4.78
  117.1095 C5[13]CH14NO+ 1 117.1109 -12.26
  265.1218 C18H17O2+ 1 265.1223 -1.83
  266.125 C17[13]CH17O2+ 1 266.1262 -4.43
  324.1958 C21H26NO2+ 1 324.1958 -0.06
  325.1988 C20[13]CH26NO2+ 1 325.1997 -2.92
  342.2073 C21H28NO3+ 1 342.2064 2.69
  343.2098 C20[13]CH28NO3+ 1 343.2103 -1.47
  344.2123 C19[13]C2H28NO3+ 1 344.2136 -3.85
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  116.1064 186596 75
  117.1095 13368 5
  265.1218 79744 32
  266.125 15644 6
  324.1958 248232 99
  325.1988 54924 22
  342.2073 2484016 999
  343.2098 889404 357
  344.2123 74616 30
//