ACCESSION: MSBNK-Athens_Univ-AU218110
RECORD_TITLE: Dronedarone; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.843 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 557.3084
MS$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$SPLASH: splash10-0a4r-0500890000-5a334d1d4881b0f37162
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.1286 CH22O3S+ 3 114.1284 1.86
  128.144 C2H24O3S+ 3 128.1441 -0.75
  142.1598 C3H26O3S+ 4 142.1597 0.84
  161.0604 C10H9O2+ 3 161.0597 4.08
  170.1914 C5H30O3S+ 4 170.191 1.99
  294.0816 C17H14N2OS+ 5 294.0821 -1.9
  295.0846 C16[13]CH14N2OS+ 1 295.086 -4.97
  309.1376 C22H17N2+ 6 309.1386 -3.44
  310.1454 C22H18N2+ 6 310.1464 -3.54
  324.1618 C23H20N2+ 6 324.1621 -0.95
  336.1611 C24H20N2+ 6 336.1621 -2.87
  379.2043 C20H31N2O3S+ 5 379.205 -1.77
  388.1247 C31H16+ 10 388.1247 0.14
  393.2202 C21H33N2O3S+ 6 393.2206 -1.07
  421.2519 C23H37N2O3S+ 6 421.2519 -0.07
  428.1558 C26H24N2O2S+ 9 428.1553 1.09
  435.2682 C24H39N2O3S+ 5 435.2676 1.5
  436.2713 C27H36N2O3+ 7 436.272 -1.68
  437.274 C26[13]CH36N2O3+ 1 437.2759 -4.46
  501.2461 C27H37N2O5S+ 5 501.2418 8.67
  502.2494 C27H38N2O5S+ 4 502.2496 -0.33
  503.2484 C26[13]CH38N2O5S+ 1 503.2535 -10.09
  557.3148 C31H45N2O5S+ 1 557.3044 18.74
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  114.1286 27412 10
  128.144 64080 25
  142.1598 973016 386
  161.0604 22636 9
  170.1914 590648 234
  294.0816 230904 91
  295.0846 28572 11
  309.1376 14708 5
  310.1454 23980 9
  324.1618 13912 5
  336.1611 21092 8
  379.2043 49752 19
  388.1247 24104 9
  393.2202 17540 6
  421.2519 19700 7
  428.1558 14248 5
  435.2682 1968724 782
  436.2713 501360 199
  437.274 51232 20
  501.2461 256844 102
  502.2494 64212 25
  503.2484 15520 6
  557.3148 2512260 999
//