ACCESSION: EA285504
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  58.0651 1 C3H8N+ 58.0651 0.25
  72.0808 1 C4H10N+ 72.0808 0.06
  86.0965 1 C5H12N+ 86.0964 1.09
  100.1121 1 C6H14N+ 100.1121 0.74
  112.1123 1 C7H14N+ 112.1121 1.55
  114.1277 1 C7H16N+ 114.1277 0.12
  121.0282 1 C7H5O2+ 121.0284 -1.37
  128.1433 1 C8H18N+ 128.1434 -0.44
  130.1591 1 C8H20N+ 130.159 0.72
  142.1591 1 C9H20N+ 142.159 0.59
  147.043 1 CH11N2O4S+ 147.0434 -2.95
  161.0595 1 C10H9O2+ 161.0597 -1.4
  170.1903 1 C11H24N+ 170.1903 -0.04
  216.1031 1 C7H20O5S+ 216.1026 2.42
  252.0333 1 C11H10NO4S+ 252.0325 3.27
  294.0793 1 C20H10N2O+ 294.0788 1.72
  309.1365 1 C19H19NO3+ 309.1359 1.89
  336.159 1 C21H22NO3+ 336.1594 -1.22
  379.203 1 C23H27N2O3+ 379.2016 3.75
  435.2642 1 C27H35N2O3+ 435.2642 0
  501.2428 1 C27H37N2O5S+ 501.2418 1.98
  557.3044 1 C31H45N2O5S+ 557.3044 0.11
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.0651 309052.3 491
  72.0808 7202.1 11
  86.0965 14384.2 22
  100.1121 628674.8 999
  112.1123 10608.2 16
  114.1277 86751.8 137
  121.0282 3545.7 5
  128.1433 45791.3 72
  130.1591 4727.1 7
  142.1591 329097.9 522
  147.043 3276.6 5
  161.0595 8494.2 13
  170.1903 95817.8 152
  216.1031 6111.4 9
  252.0333 5782.2 9
  294.0793 52538.7 83
  309.1365 5738.7 9
  336.159 18695.1 29
  379.203 8136.2 12
  435.2642 79080.2 125
  501.2428 8541.6 13
  557.3044 47932.6 76
