ACCESSION: EA285506
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 75%; R=7500; [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 75 % (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 557.3055
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)}
  57.0698 1 C4H9+ 57.0699 -1.69
  58.0651 1 C3H8N+ 58.0651 -0.27
  70.0652 1 C4H8N+ 70.0651 0.78
  72.0807 1 C4H10N+ 72.0808 -1.47
  84.0809 1 C5H10N+ 84.0808 1.95
  86.0967 1 C5H12N+ 86.0964 2.84
  100.1121 1 C6H14N+ 100.1121 -0.06
  112.1124 1 C7H14N+ 112.1121 2.8
  114.1276 1 C7H16N+ 114.1277 -0.93
  121.0283 1 C7H5O2+ 121.0284 -0.63
  128.1432 1 C8H18N+ 128.1434 -0.98
  133.0291 1 C8H5O2+ 133.0284 4.99
  142.159 1 C9H20N+ 142.159 -0.54
  145.0521 1 C9H7NO+ 145.0522 -0.73
  146.0601 1 C9H8NO+ 146.06 0.61
  147.0445 1 C9H7O2+ 147.0441 2.68
  161.0597 1 C10H9O2+ 161.0597 -0.04
  173.0474 1 C10H7NO2+ 173.0471 1.79
  174.0543 1 C10H8NO2+ 174.055 -3.65
  215.0917 1 C10H15O5+ 215.0914 1.26
  216.1024 1 C7H20O5S+ 216.1026 -1.14
  249.0778 1 C16H11NO2+ 249.0784 -2.61
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  57.0698 9253.6 27
  58.0651 330241 999
  70.0652 7859 23
  72.0807 11617.3 35
  84.0809 4153.1 12
  86.0967 13311.4 40
  100.1121 188621.6 570
  112.1124 3361.2 10
  114.1276 22801.5 68
  121.0283 12477.9 37
  128.1432 13017.7 39
  133.0291 3033.3 9
  142.159 21647.1 65
  145.0521 5853.4 17
  146.0601 2905.9 8
  147.0445 10061.6 30
  161.0597 12550 37
  173.0474 8376.2 25
  174.0543 6994.1 21
  215.0917 5520.9 16
  216.1024 5230.5 15
  249.0778 4764.1 14
