ACCESSION: EA285507
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  57.0699 1 C4H9+ 57.0699 0.93
  58.0652 1 C3H8N+ 58.0651 0.42
  70.0652 1 C4H8N+ 70.0651 1.49
  72.0807 1 C4H10N+ 72.0808 -1.05
  84.081 1 C5H10N+ 84.0808 2.67
  86.0963 1 C5H12N+ 86.0964 -1.23
  100.1122 1 C6H14N+ 100.1121 0.84
  114.1276 1 C7H16N+ 114.1277 -1.45
  118.0416 1 C8H6O+ 118.0413 2.57
  121.0283 1 C7H5O2+ 121.0284 -0.79
  145.0526 1 C9H7NO+ 145.0522 2.45
  146.0594 1 C9H8NO+ 146.06 -4.11
  147.0432 1 CH11N2O4S+ 147.0434 -1.66
  173.0472 1 C10H7NO2+ 173.0471 0.29
  174.0541 1 C10H8NO2+ 174.055 -4.91
  249.0787 1 C16H11NO2+ 249.0784 1.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 16919.2 76
  58.0652 220766.9 999
  70.0652 9007 40
  72.0807 8540.1 38
  84.081 3852.5 17
  86.0963 13469.9 60
  100.1122 63751.4 288
  114.1276 7813 35
  118.0416 3970.1 17
  121.0283 17806.3 80
  145.0526 8397.7 38
  146.0594 9076.3 41
  147.0432 5920.6 26
  173.0472 6477.9 29
  174.0541 4904.7 22
  249.0787 4915.1 22
