ACCESSION: MSBNK-Eawag-EA285504
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2855

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$EXACT_MASS: 556.2971
CH$SMILES: CS(=O)(=O)Nc1cc2c(c(oc2cc1)CCCC)C(c1ccc(cc1)OCCCN(CCCC)CCCC)=O
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 557.3051
MS$FOCUSED_ION: PRECURSOR_M/Z 557.3044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0udl-1900000000-1526ae7b1c72d66d17f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.42
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0808 C4H10N+ 1 72.0808 -0.08
  86.0964 C5H12N+ 1 86.0964 0.05
  100.1122 C6H14N+ 1 100.1121 1.04
  112.1119 C7H14N+ 1 112.1121 -1.39
  114.1278 C7H16N+ 1 114.1277 0.21
  121.0284 C7H5O2+ 1 121.0284 0.12
  128.1434 C8H18N+ 1 128.1434 -0.12
  130.1593 C8H20N+ 1 130.159 1.87
  142.1591 C9H20N+ 1 142.159 0.52
  161.0597 C10H9O2+ 2 161.0597 0.03
  170.1903 C11H24N+ 1 170.1903 0.02
  195.9654 C2H2N3O6S+ 1 195.9659 -2.36
  214.0861 C13H12NO2+ 2 214.0863 -0.86
  215.0937 C13H13NO2+ 2 215.0941 -1.77
  216.1014 C13H14NO2+ 1 216.1019 -2.2
  252.0326 C11H10NO4S+ 2 252.0325 0.38
  278.0813 C17H12NO3+ 1 278.0812 0.43
  293.1428 C13H25O5S+ 1 293.1417 3.58
  294.0792 C14H16NO4S+ 2 294.0795 -0.94
  308.1273 C19H18NO3+ 1 308.1281 -2.79
  309.1353 C19H19NO3+ 1 309.1359 -2.12
  310.1439 C19H20NO3+ 1 310.1438 0.45
  320.1282 C20H18NO3+ 1 320.1281 0.19
  324.1605 C20H22NO3+ 2 324.1594 3.3
  336.1592 C21H22NO3+ 1 336.1594 -0.57
  350.1764 C22H24NO3+ 2 350.1751 3.74
  366.1912 C19H28NO6+ 2 366.1911 0.29
  379.201 C23H27N2O3+ 1 379.2016 -1.69
  388.1216 C20H22NO5S+ 2 388.1213 0.75
  393.2185 C24H29N2O3+ 1 393.2173 3.03
  421.2477 C26H33N2O3+ 1 421.2486 -1.97
  435.2639 C27H35N2O3+ 1 435.2642 -0.66
  436.2676 C28H38NOS+ 1 436.2669 1.62
  501.2415 C27H37N2O5S+ 1 501.2418 -0.46
  557.3059 C31H45N2O5S+ 1 557.3044 2.73
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0652 2383704.4 317
  70.0651 38165.4 5
  72.0808 59601.5 7
  86.0964 192591.4 25
  100.1122 7509610 999
  112.1119 130179.7 17
  114.1278 1026127.5 136
  121.0284 47776.5 6
  128.1434 551784.9 73
  130.1593 50319.8 6
  142.1591 3858490.8 513
  161.0597 135046.2 17
  170.1903 913372.6 121
  195.9654 16630.6 2
  214.0861 21721 2
  215.0937 98885 13
  216.1014 35363.8 4
  252.0326 50804.4 6
  278.0813 35227 4
  293.1428 12675.8 1
  294.0792 635152.3 84
  308.1273 58306.1 7
  309.1353 89627 11
  310.1439 82821.1 11
  320.1282 24293.2 3
  324.1605 71714.7 9
  336.1592 219860.4 29
  350.1764 24791.9 3
  366.1912 21932 2
  379.201 128159.6 17
  388.1216 59444.4 7
  393.2185 66123 8
  421.2477 24224 3
  435.2639 1041140.3 138
  436.2676 72342 9
  501.2415 128379.6 17
  557.3059 828751.1 110
//