ACCESSION: EA285514
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  170.1903 1 C11H24N+ 170.1903 -0.27
  215.0935 1 C13H13NO2+ 215.0941 -2.7
  252.0324 1 C11H10NO4S+ 252.0325 -0.42
  294.0793 1 C20H10N2O+ 294.0788 1.89
  310.1433 1 C19H20NO3+ 310.1438 -1.39
  324.1592 1 C20H22NO3+ 324.1594 -0.77
  336.16 1 C21H22NO3+ 336.1594 1.81
  379.2015 1 C23H27N2O3+ 379.2016 -0.37
  388.1218 1 C20H22NO5S+ 388.1213 1.18
  421.2482 1 C26H33N2O3+ 421.2486 -0.83
  428.152 1 C29H20N2O2+ 428.1519 0.21
  435.264 1 C27H35N2O3+ 435.2642 -0.39
  436.2673 1 C28H38NOS+ 436.2669 0.96
  479.3261 1 C30H43N2O3+ 479.3268 -1.5
  501.2412 1 C27H37N2O5S+ 501.2418 -1.12
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  170.1903 31204.5 102
  215.0935 2061.4 6
  252.0324 3292.2 10
  294.0793 43343.5 142
  310.1433 4966 16
  324.1592 8493.8 27
  336.16 2128.3 6
  379.2015 3046.1 9
  388.1218 4297.8 14
  421.2482 8468.9 27
  428.152 3656.7 11
  435.264 304459.7 999
  436.2673 7606.4 24
  479.3261 5986.4 19
  501.2412 98084.4 321
