ACCESSION: EA285513
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  57.0699 1 C4H9+ 57.0699 0.23
  58.0651 1 C3H8N+ 58.0651 0.07
  70.0652 1 C4H8N+ 70.0651 0.63
  72.0807 1 C4H10N+ 72.0808 -0.5
  84.0808 1 C5H10N+ 84.0808 0.29
  86.0965 1 C5H12N+ 86.0964 0.28
  100.1121 1 C6H14N+ 100.1121 0.14
  114.1278 1 C7H16N+ 114.1277 0.47
  118.0415 1 C8H6O+ 118.0413 1.39
  121.0285 1 C7H5O2+ 121.0284 0.86
  133.0282 1 C8H5O2+ 133.0284 -1.7
  145.0522 1 C9H7NO+ 145.0522 -0.11
  146.0601 1 C9H8NO+ 146.06 0.55
  173.0468 1 C10H7NO2+ 173.0471 -1.96
  174.0549 1 C10H8NO2+ 174.055 -0.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0699 5541.8 51
  58.0651 106954.9 999
  70.0652 2253 21
  72.0807 2835 26
  84.0808 3613.3 33
  86.0965 4810.1 44
  100.1121 31316.9 292
  114.1278 3556.4 33
  118.0415 3150.9 29
  121.0285 5869 54
  133.0282 1409.4 13
  145.0522 2264.5 21
  146.0601 4064.9 37
  173.0468 1473.8 13
  174.0549 2921.2 27
