ACCESSION: MSBNK-Eawag-EA285513
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 180996
CH$LINK: COMPTOX DTXSID3048653

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 557.3051
MS$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-9810000000-e53f3747472fb6644b74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.1
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0807 C4H10N+ 1 72.0808 -0.5
  84.0807 C5H10N+ 1 84.0808 -0.9
  86.0964 C5H12N+ 1 86.0964 -0.53
  91.0542 C7H7+ 1 91.0542 -0.62
  100.112 C6H14N+ 1 100.1121 -0.46
  103.0542 C8H7+ 1 103.0542 0.13
  105.0696 C8H9+ 2 105.0699 -2.16
  114.1277 C7H16N+ 1 114.1277 -0.4
  116.0498 C8H6N+ 1 116.0495 2.71
  117.0569 C8H7N+ 1 117.0573 -3.08
  118.0412 C8H6O+ 2 118.0413 -1.15
  118.065 C8H8N+ 1 118.0651 -1.23
  121.0283 C7H5O2+ 1 121.0284 -0.71
  121.0395 C6H5N2O+ 1 121.0396 -0.82
  128.1432 C8H18N+ 1 128.1434 -0.98
  130.0648 C9H8N+ 1 130.0651 -2.27
  133.0283 C8H5O2+ 2 133.0284 -1.02
  142.1592 C9H20N+ 1 142.159 1.29
  144.0442 C9H6NO+ 1 144.0444 -1.25
  144.0808 C10H10N+ 1 144.0808 -0.11
  145.0521 C9H7NO+ 1 145.0522 -1
  146.0599 C9H8NO+ 1 146.06 -0.76
  147.044 C9H7O2+ 2 147.0441 -0.11
  158.0598 C10H8NO+ 1 158.06 -1.39
  158.0967 C11H12N+ 1 158.0964 1.48
  159.0676 C10H9NO+ 1 159.0679 -1.67
  161.0596 C10H9O2+ 2 161.0597 -0.84
  172.039 C10H6NO2+ 1 172.0393 -2
  172.0758 C11H10NO+ 2 172.0757 0.87
  173.0469 C10H7NO2+ 1 173.0471 -1.16
  174.055 C10H8NO2+ 2 174.055 0.03
  180.0805 C13H10N+ 1 180.0808 -1.59
  186.0546 C11H8NO2+ 1 186.055 -1.85
  194.0961 C14H12N+ 1 194.0964 -1.88
  196.0763 C13H10NO+ 2 196.0757 3.16
  205.0646 C15H9O+ 2 205.0648 -0.98
  220.0755 C15H10NO+ 2 220.0757 -0.82
  221.0846 C9H17O4S+ 1 221.0842 1.92
  222.0911 C15H12NO+ 2 222.0913 -0.9
  236.0704 C15H10NO2+ 2 236.0706 -0.7
  238.0865 C15H12NO2+ 2 238.0863 0.86
  248.0701 C10H16O5S+ 2 248.0713 -4.66
  249.0778 C16H11NO2+ 1 249.0784 -2.73
  250.0863 C16H12NO2+ 2 250.0863 0.02
  262.0855 C17H12NO2+ 1 262.0863 -2.77
  264.065 C16H10NO3+ 1 264.0655 -1.78
  265.0727 C16H11NO3+ 1 265.0733 -2.36
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.0698 107379.2 63
  58.0651 1679699.7 999
  70.0651 59523.5 35
  72.0807 55791.6 33
  84.0807 52607.6 31
  86.0964 137967.8 82
  91.0542 12410.1 7
  100.112 764817.1 454
  103.0542 10871.2 6
  105.0696 16151.3 9
  114.1277 118811.6 70
  116.0498 12119.9 7
  117.0569 17020.7 10
  118.0412 66614.7 39
  118.065 9309.2 5
  121.0283 245096.9 145
  121.0395 25781.9 15
  128.1432 50562.4 30
  130.0648 24281.5 14
  133.0283 26638.9 15
  142.1592 41184.2 24
  144.0442 27657.9 16
  144.0808 10767.9 6
  145.0521 75994.5 45
  146.0599 120639.5 71
  147.044 50997.1 30
  158.0598 17078.2 10
  158.0967 8704.2 5
  159.0676 13792.6 8
  161.0596 59838.9 35
  172.039 15130.9 8
  172.0758 9693.1 5
  173.0469 45750.1 27
  174.055 71820.7 42
  180.0805 12234.2 7
  186.0546 29720 17
  194.0961 18510.8 11
  196.0763 12577 7
  205.0646 16080.8 9
  220.0755 30219 17
  221.0846 13115 7
  222.0911 22092.8 13
  236.0704 24142 14
  238.0865 13305.2 7
  248.0701 10631.6 6
  249.0778 52578.5 31
  250.0863 28869.4 17
  262.0855 11984.3 7
  264.065 7342.7 4
  265.0727 20058.5 11
//