ACCESSION: MSBNK-Eawag-EA285510
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 557.3051
MS$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$SPLASH: splash10-0udl-1900000000-b6ee80d1389866275d10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.76
  58.0651 C3H8N+ 1 58.0651 0.25
  70.065 C4H8N+ 1 70.0651 -1.08
  72.0808 C4H10N+ 1 72.0808 -0.22
  86.0964 C5H12N+ 1 86.0964 -0.07
  100.1121 C6H14N+ 1 100.1121 -0.16
  112.1121 C7H14N+ 1 112.1121 0.3
  114.1277 C7H16N+ 1 114.1277 -0.05
  121.0283 C7H5O2+ 1 121.0284 -0.96
  126.1279 C8H16N+ 1 126.1277 1.14
  128.1434 C8H18N+ 1 128.1434 0.03
  130.159 C8H20N+ 1 130.159 -0.28
  142.1591 C9H20N+ 1 142.159 0.59
  161.0597 C10H9O2+ 2 161.0597 0.15
  170.1903 C11H24N+ 1 170.1903 -0.1
  186.1852 C11H24NO+ 1 186.1852 -0.33
  214.0864 C13H12NO2+ 2 214.0863 0.58
  215.0939 C13H13NO2+ 2 215.0941 -0.74
  216.1022 C13H14NO2+ 2 216.1019 1.18
  252.0324 C11H10NO4S+ 2 252.0325 -0.34
  266.0809 C16H12NO3+ 1 266.0812 -1.13
  278.0808 C17H12NO3+ 1 278.0812 -1.51
  279.0886 C17H13NO3+ 1 279.089 -1.56
  280.0966 C17H14NO3+ 1 280.0968 -0.64
  294.0792 C14H16NO4S+ 2 294.0795 -0.77
  295.0821 C15H11N4O3+ 2 295.0826 -1.48
  305.1035 C19H15NO3+ 1 305.1046 -3.65
  308.1276 C19H18NO3+ 1 308.1281 -1.62
  309.1355 C19H19NO3+ 1 309.1359 -1.37
  310.1435 C19H20NO3+ 1 310.1438 -0.74
  320.1283 C20H18NO3+ 1 320.1281 0.69
  321.1353 C20H19NO3+ 1 321.1359 -1.88
  321.1731 C21H23NO2+ 2 321.1723 2.46
  322.1445 C20H20NO3+ 1 322.1438 2.39
  324.1591 C20H22NO3+ 1 324.1594 -0.93
  336.1593 C21H22NO3+ 1 336.1594 -0.24
  348.158 C22H22NO3+ 1 348.1594 -3.96
  349.1662 C22H23NO3+ 1 349.1672 -2.99
  350.1753 C22H24NO3+ 1 350.1751 0.66
  379.2015 C23H27N2O3+ 1 379.2016 -0.34
  388.1205 C26H16N2O2+ 2 388.1206 -0.33
  393.217 C24H29N2O3+ 1 393.2173 -0.56
  421.2497 C26H33N2O3+ 1 421.2486 2.64
  435.2639 C27H35N2O3+ 1 435.2642 -0.69
  436.267 C28H38NOS+ 1 436.2669 0.25
  449.282 C28H37N2O3+ 2 449.2799 4.76
  477.3101 C30H41N2O3+ 1 477.3112 -2.18
  501.2411 C27H37N2O5S+ 1 501.2418 -1.3
  502.2418 C31H36NO3S+ 1 502.241 1.59
  557.3023 C31H45N2O5S+ 1 557.3044 -3.7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  57.0699 14456.1 1
  58.0651 2354334.7 317
  70.065 28952.9 3
  72.0808 49929.2 6
  86.0964 185159.9 24
  100.1121 7416272.4 999
  101.1154 150131.6694 20
  112.1121 110214.3 14
  114.1277 1015618.7 136
  121.0283 36719.7 4
  126.1279 23887.9 3
  128.1434 544003.8 73
  130.159 55766.1 7
  142.1591 3736034.6 503
  143.1623 109532.8488 14
  161.0597 132458.5 17
  170.1903 1013171.6 136
  186.1852 9768.4 1
  214.0864 27110.9 3
  215.0939 103602 13
  216.1022 55129.2 7
  252.0324 59769.9 8
  266.0809 12817.9 1
  278.0808 37298.4 5
  279.0886 26914.1 3
  280.0966 22486.2 3
  294.0792 579767.2 78
  295.0821 27804.4 3
  305.1035 19690.1 2
  308.1276 62036.5 8
  309.1355 87263.9 11
  310.1435 83823.9 11
  320.1283 17569.5 2
  321.1353 29428.6 3
  321.1731 14578.3 1
  322.1445 10916 1
  324.1591 88832.6 11
  336.1593 200686.7 27
  348.158 16537.6 2
  349.1662 10698.2 1
  350.1753 24214 3
  379.2015 118430 15
  388.1205 55615.3 7
  393.217 64729.9 8
  421.2497 24641 3
  435.2639 1041724.4 140
  436.267 94565.9 12
  449.282 9276.2 1
  477.3101 16546.3 2
  501.2411 127314.2 17
  502.2418 13945.1 1
  557.3023 694474.7 93
//