ACCESSION: EA285511
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 180996
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 557.3055
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 0.07
  70.065 1 C4H8N+ 70.0651 -1.08
  72.0806 1 C4H10N+ 72.0808 -2.16
  86.0965 1 C5H12N+ 86.0964 0.86
  100.1121 1 C6H14N+ 100.1121 0.34
  112.112 1 C7H14N+ 112.1121 -0.94
  114.1277 1 C7H16N+ 114.1277 -0.31
  121.0285 1 C7H5O2+ 121.0284 0.45
  128.1433 1 C8H18N+ 128.1434 -0.2
  142.159 1 C9H20N+ 142.159 -0.04
  147.0441 1 C9H7O2+ 147.0441 0.23
  161.0596 1 C10H9O2+ 161.0597 -0.53
  170.1901 1 C11H24N+ 170.1903 -1.04
  173.0473 1 C10H7NO2+ 173.0471 0.93
  215.094 1 C13H13NO2+ 215.0941 -0.6
  216.1019 1 C7H20O5S+ 216.1026 -3.22
  294.0782 1 C20H10N2O+ 294.0788 -1.92
  336.1597 1 C21H22NO3+ 336.1594 0.89
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0651 214574.3 854
  70.065 5186 20
  72.0806 3150.4 12
  86.0965 10693.1 42
  100.1121 250728.8 999
  112.112 3657 14
  114.1277 30182.5 120
  121.0285 7311.1 29
  128.1433 16525.9 65
  142.159 62358.7 248
  147.0441 7248.8 28
  161.0596 7741.8 30
  170.1901 6676.7 26
  173.0473 3229.2 12
  215.094 11230.7 44
  216.1019 3432.5 13
  294.0782 3305.2 13
  336.1597 4748.7 18
