ACCESSION: EA285510
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 -0.1
  86.0963 1 C5H12N+ 86.0964 -1.35
  100.1121 1 C6H14N+ 100.1121 0.14
  112.112 1 C7H14N+ 112.1121 -0.94
  114.1277 1 C7H16N+ 114.1277 -0.23
  128.1433 1 C8H18N+ 128.1434 -0.2
  130.1588 1 C8H20N+ 130.159 -2.04
  142.159 1 C9H20N+ 142.159 -0.25
  161.0596 1 C10H9O2+ 161.0597 -0.47
  170.1902 1 C11H24N+ 170.1903 -0.57
  215.0938 1 C13H13NO2+ 215.0941 -1.26
  252.0325 1 C11H10NO4S+ 252.0325 0.14
  294.0792 1 C20H10N2O+ 294.0788 1.45
  309.1363 1 C19H19NO3+ 309.1359 1.31
  310.1427 1 C19H20NO3+ 310.1438 -3.35
  336.159 1 C21H22NO3+ 336.1594 -1.4
  379.2013 1 C23H27N2O3+ 379.2016 -0.92
  435.2641 1 C27H35N2O3+ 435.2642 -0.25
  501.2403 1 C27H37N2O5S+ 501.2418 -3.03
  557.3038 1 C31H45N2O5S+ 557.3044 -1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0651 189231.8 512
  86.0963 8092.8 21
  100.1121 368840.5 999
  112.112 5889.1 15
  114.1277 42948.2 116
  128.1433 23198.5 62
  130.1588 2505.8 6
  142.159 186433.8 504
  161.0596 9458.3 25
  170.1902 52752.1 142
  215.0938 2744.3 7
  252.0325 2255.4 6
  294.0792 27906.2 75
  309.1363 3661.2 9
  310.1427 5131.7 13
  336.159 8913.7 24
  379.2013 5738.6 15
  435.2641 41450.2 112
  501.2403 4094.7 11
  557.3038 29250 79
