ACCESSION: MSBNK-Athens_Univ-AU218104
RECORD_TITLE: Dronedarone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2181

CH$NAME: Dronedarone
CH$NAME: N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₁H₄₄N₂O₅S
CH$EXACT_MASS: 556.2970935
CH$SMILES: CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCCN(CCCC)CCCC
CH$IUPAC: InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
CH$LINK: CAS 141626-36-0
CH$LINK: CHEBI 50659
CH$LINK: KEGG D02537
CH$LINK: PUBCHEM CID:208898
CH$LINK: INCHIKEY ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 180996
CH$LINK: COMPTOX DTXSID3048653

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.305 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$FOCUSED_ION: BASE_PEAK 557.3086
MS$FOCUSED_ION: PRECURSOR_M/Z 557.3044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a4i-0100290000-55925fc920832a562317
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.1436 C8H18N+ 4 128.1434 1.38
  142.1596 C3H26O3S+ 4 142.1597 -0.78
  170.1911 C5H30O3S+ 5 170.191 0.73
  294.0813 C17H14N2OS+ 4 294.0821 -2.9
  379.2031 C23H27N2O3+ 6 379.2016 3.84
  435.2676 C24H39N2O3S+ 5 435.2676 -0.02
  436.2706 C27H36N2O3+ 7 436.272 -3.37
  437.2726 C26[13]CH36N2O3+ 1 437.2759 -7.67
  501.245 C27H37N2O5S+ 6 501.2418 6.43
  502.2483 C26[13]CH37N2O5S+ 1 502.2457 5.27
  557.3096 C31H45N2O5S+ 1 557.3044 9.35
  558.3117 C30[13]CH45N2O5S+ 1 558.3083 6.07
  559.3109 C29[13]C2H45N2O5S+ 1 559.3116 -1.24
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  128.1436 23420 9
  142.1596 342592 140
  170.1911 203112 83
  294.0813 81160 33
  379.2031 17768 7
  435.2676 697492 285
  436.2706 161104 65
  437.2726 19584 8
  501.245 78824 32
  502.2483 22716 9
  557.3096 2442856 999
  558.3117 980372 400
  559.3109 194780 79
//