ACCESSION: MSBNK-Eawag-EA285511
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 557.3051
MS$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$SPLASH: splash10-0zfr-3900000000-79bd8a4d5fb81c2d7697
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  58.0651 C3H8N+ 1 58.0651 -0.61
  70.0652 C4H8N+ 1 70.0651 0.35
  72.0808 C4H10N+ 1 72.0808 -0.08
  84.0807 C5H10N+ 1 84.0808 -0.54
  86.0964 C5H12N+ 1 86.0964 -0.3
  100.112 C6H14N+ 1 100.1121 -0.56
  112.1121 C7H14N+ 1 112.1121 -0.14
  114.1277 C7H16N+ 1 114.1277 -0.31
  121.0283 C7H5O2+ 1 121.0284 -0.71
  126.1274 C8H16N+ 1 126.1277 -2.98
  128.1433 C8H18N+ 1 128.1434 -0.52
  130.1589 C8H20N+ 1 130.159 -1.12
  133.0286 C8H5O2+ 1 133.0284 1.69
  142.159 C9H20N+ 1 142.159 -0.18
  144.0807 C10H10N+ 1 144.0808 -0.25
  145.0523 C9H7NO+ 2 145.0522 0.52
  146.0599 C9H8NO+ 1 146.06 -1.03
  147.044 C9H7O2+ 2 147.0441 -0.31
  158.0964 C11H12N+ 1 158.0964 -0.23
  159.0677 C10H9NO+ 1 159.0679 -0.79
  161.0597 C10H9O2+ 2 161.0597 -0.35
  170.1902 C11H24N+ 1 170.1903 -0.86
  173.047 C10H7NO2+ 2 173.0471 -0.98
  174.055 C10H8NO2+ 2 174.055 0.14
  186.0551 C11H8NO2+ 2 186.055 0.67
  186.0916 C12H12NO+ 2 186.0913 1.45
  214.0861 C13H12NO2+ 2 214.0863 -0.86
  215.094 C13H13NO2+ 2 215.0941 -0.47
  216.1022 C13H14NO2+ 2 216.1019 1.18
  234.0913 C10H18O4S+ 2 234.092 -3.25
  238.0862 C15H12NO2+ 2 238.0863 -0.06
  248.0702 C10H16O5S+ 2 248.0713 -4.46
  249.0772 C16H11NO2+ 1 249.0784 -4.74
  250.0859 C16H12NO2+ 2 250.0863 -1.58
  251.0937 C10H19O5S+ 2 251.0948 -4.11
  252.0325 C11H10NO4S+ 2 252.0325 0.06
  252.1012 C16H14NO2+ 1 252.1019 -2.92
  264.0648 C16H10NO3+ 1 264.0655 -2.57
  264.1028 C11H20O5S+ 2 264.1026 0.62
  265.0737 C16H11NO3+ 1 265.0733 1.19
  266.0807 C16H12NO3+ 1 266.0812 -1.65
  278.081 C17H12NO3+ 1 278.0812 -0.72
  279.0883 C17H13NO3+ 1 279.089 -2.52
  280.0973 C17H14NO3+ 1 280.0968 1.64
  292.0963 C18H14NO3+ 1 292.0968 -1.68
  293.1412 C13H25O5S+ 2 293.1417 -1.85
  294.0791 C20H10N2O+ 2 294.0788 1.11
  305.1052 C19H15NO3+ 1 305.1046 1.75
  306.1132 C19H16NO3+ 1 306.1125 2.45
  308.1282 C19H18NO3+ 1 308.1281 0.13
  309.1361 C19H19NO3+ 1 309.1359 0.66
  310.1435 C19H20NO3+ 1 310.1438 -0.97
  321.1366 C20H19NO3+ 1 321.1359 2.04
  322.143 C20H20NO3+ 1 322.1438 -2.27
  324.1591 C20H22NO3+ 1 324.1594 -1.11
  336.159 C21H22NO3+ 1 336.1594 -1.34
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  57.0699 48220.9 9
  58.0651 2882652.5 553
  70.0652 46801.3 8
  72.0808 96687.3 18
  84.0807 29009 5
  86.0964 288026.5 55
  100.112 5200709.1 999
  101.1154 193919.2092 37
  112.1121 77616.6 14
  114.1277 747012.1 143
  121.0283 131345.3 25
  126.1274 16049.3 3
  128.1433 389975.5 74
  130.1589 24675.1 4
  133.0286 12410.5 2
  142.159 1407721 270
  144.0807 9072 1
  145.0523 27544.1 5
  146.0599 10897.1 2
  147.044 110271.7 21
  158.0964 9356.4 1
  159.0677 12083.1 2
  161.0597 172823.4 33
  170.1902 119514.1 22
  173.047 80968.8 15
  174.055 38699.7 7
  186.0551 27847.4 5
  186.0916 16252 3
  214.0861 20335.7 3
  215.094 230149 44
  216.1022 96135.9 18
  234.0913 8917.7 1
  238.0862 27490.1 5
  248.0702 10508.3 2
  249.0772 13967 2
  250.0859 44852.3 8
  251.0937 8034.6 1
  252.0325 61459.5 11
  252.1012 17694.8 3
  264.0648 9744.9 1
  264.1028 9264.8 1
  265.0737 39455.6 7
  266.0807 30988.3 5
  278.081 35492.8 6
  279.0883 15490.7 2
  280.0973 41125.5 7
  292.0963 15552.6 2
  293.1412 11953 2
  294.0791 90862.7 17
  305.1052 17649 3
  306.1132 12083.1 2
  308.1282 17952.8 3
  309.1361 18438.1 3
  310.1435 11226.6 2
  321.1366 8172.6 1
  322.143 10729.1 2
  324.1591 12405.9 2
  336.159 78969.1 15
//