ACCESSION: MSBNK-Athens_Univ-AU218111
RECORD_TITLE: Dronedarone; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.853 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$FOCUSED_ION: BASE_PEAK 557.3088
MS$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$SPLASH: splash10-052o-0922560000-052bac53c9a561df6a1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.1286 CH22O3S+ 3 114.1284 1.2
  121.0289 C7H5O2+ 2 121.0284 4.04
  128.144 C2H24O3S+ 3 128.1441 -0.64
  130.1594 C2H26O3S+ 4 130.1597 -2.35
  142.1598 C3H26O3S+ 4 142.1597 0.36
  147.0446 C9H7O2+ 3 147.0441 3.44
  161.0601 C10H9O2+ 3 161.0597 2.36
  170.1912 C5H30O3S+ 5 170.191 1.19
  171.1945 C4[13]CH30O3S+ 1 171.1949 -2.64
  214.0874 C7H18O5S+ 4 214.0869 1.99
  215.095 C7H19O5S+ 4 215.0948 0.92
  216.102 C13H14NO2+ 5 216.1019 0.32
  252.0339 C14H8N2OS+ 4 252.0352 -4.99
  266.0822 C16H12NO3+ 5 266.0812 3.81
  278.0822 C17H12NO3+ 5 278.0812 3.88
  279.0896 C17H13NO3+ 5 279.089 2.01
  280.098 C17H14NO3+ 5 280.0968 4.28
  294.0813 C17H14N2OS+ 5 294.0821 -2.76
  295.0843 C16[13]CH14N2OS+ 1 295.086 -5.96
  305.1061 C22H13N2+ 6 305.1073 -4.06
  306.113 C19H16NO3+ 5 306.1125 1.74
  308.1297 C22H16N2+ 6 308.1308 -3.43
  309.1371 C19H19NO3+ 6 309.1359 3.89
  310.1451 C19H20NO3+ 6 310.1438 4.23
  311.1473 C18[13]CH20NO3+ 1 311.1477 -1.2
  320.1295 C23H16N2+ 6 320.1308 -4.16
  321.1375 C23H17N2+ 6 321.1386 -3.54
  321.1739 C15H29O5S+ 6 321.173 2.75
  322.1443 C22[13]CH17N2+ 1 322.1425 5.52
  324.1608 C23H20N2+ 6 324.1621 -4.1
  325.164 C22[13]CH20N2+ 1 325.166 -6.25
  336.1619 C24H20N2+ 6 336.1621 -0.55
  337.1639 C23[13]CH20N2+ 1 337.166 -6.2
  348.1618 C25H20N2+ 6 348.1621 -0.83
  349.1683 C22H23NO3+ 6 349.1672 3.12
  350.1764 C22H24NO3+ 6 350.1751 3.73
  366.1961 C19H30N2O3S+ 5 366.1972 -3.01
  379.2043 C20H31N2O3S+ 5 379.205 -1.82
  380.2075 C19[13]CH31N2O3S+ 1 380.2089 -3.59
  388.124 C23H20N2O2S+ 9 388.124 0.08
  393.2196 C21H33N2O3S+ 5 393.2206 -2.64
  394.223 C20[13]CH33N2O3S+ 1 394.2245 -3.82
  421.2515 C23H37N2O3S+ 6 421.2519 -1.03
  435.2678 C24H39N2O3S+ 5 435.2676 0.56
  436.271 C27H36N2O3+ 7 436.272 -2.39
  437.2735 C26[13]CH36N2O3+ 1 437.2759 -5.58
  449.282 C25H41N2O3S+ 6 449.2832 -2.86
  477.315 C27H45N2O3S+ 5 477.3145 0.91
  501.2455 C27H37N2O5S+ 6 501.2418 7.54
  502.2484 C26[13]CH37N2O5S+ 1 502.2457 5.43
  557.3093 C31H45N2O5S+ 1 557.3044 8.89
  558.3123 C30[13]CH45N2O5S+ 1 558.3083 7.26
  559.3114 C31H45N2O5[34]S+ 1 559.3007 19.18
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  114.1286 83000 38
  121.0289 28292 13
  128.144 202656 94
  130.1594 19360 9
  142.1598 2146188 999
  147.0446 13088 6
  161.0601 96284 44
  170.1912 662136 308
  171.1945 59160 27
  214.0874 18068 8
  215.095 100728 46
  216.102 47628 22
  252.0339 46428 21
  266.0822 10768 5
  278.0822 25532 11
  279.0896 21520 10
  280.098 20120 9
  294.0813 567412 264
  295.0843 63072 29
  305.1061 12248 5
  306.113 13244 6
  308.1297 46796 21
  309.1371 69600 32
  310.1451 82620 38
  311.1473 13292 6
  320.1295 13104 6
  321.1375 29276 13
  321.1739 12052 5
  322.1443 11824 5
  324.1608 66724 31
  325.164 13084 6
  336.1619 194392 90
  337.1639 41560 19
  348.1618 12716 5
  349.1683 12368 5
  350.1764 18328 8
  366.1961 19116 8
  379.2043 113648 52
  380.2075 26992 12
  388.124 56724 26
  393.2196 57392 26
  394.223 14024 6
  421.2515 24796 11
  435.2678 1414088 658
  436.271 362028 168
  437.2735 40308 18
  449.282 11580 5
  477.315 10780 5
  501.2455 150060 69
  502.2484 41364 19
  557.3093 1532648 713
  558.3123 438804 204
  559.3114 90684 42
//