ACCESSION: EA285512
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  57.0698 1 C4H9+ 57.0699 -1.52
  58.0651 1 C3H8N+ 58.0651 -0.44
  70.0652 1 C4H8N+ 70.0651 0.78
  72.0809 1 C4H10N+ 72.0808 1.45
  84.0809 1 C5H10N+ 84.0808 1.12
  86.0964 1 C5H12N+ 86.0964 0.16
  100.112 1 C6H14N+ 100.1121 -0.36
  114.1277 1 C7H16N+ 114.1277 -0.67
  121.0283 1 C7H5O2+ 121.0284 -0.79
  128.1434 1 C8H18N+ 128.1434 0.19
  142.1588 1 C9H20N+ 142.159 -1.59
  145.0521 1 C9H7NO+ 145.0522 -0.59
  161.0594 1 C10H9O2+ 161.0597 -1.71
  173.0471 1 C10H7NO2+ 173.0471 -0.17
  174.0549 1 C10H8NO2+ 174.055 -0.55
  215.0923 1 C10H15O5+ 215.0914 4
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0698 5585.3 32
  58.0651 170770.5 999
  70.0652 3299.9 19
  72.0809 4536.2 26
  84.0809 2176.2 12
  86.0964 9758.7 57
  100.112 103435.2 605
  114.1277 16333 95
  121.0283 8553.2 50
  128.1434 5797.7 33
  142.1588 8848.6 51
  145.0521 3095.7 18
  161.0594 6921.8 40
  173.0471 4031 23
  174.0549 4944.8 28
  215.0923 2710.4 15
