ACCESSION: MSBNK-Eawag-EA285506
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 557.3051
MS$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$SPLASH: splash10-0pb9-6900000000-5862d8b2fbe4b55544fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.23
  58.0651 C3H8N+ 1 58.0651 -0.44
  70.065 C4H8N+ 1 70.0651 -1.22
  72.0808 C4H10N+ 1 72.0808 0.2
  84.0806 C5H10N+ 1 84.0808 -2.09
  86.0964 C5H12N+ 1 86.0964 -0.53
  100.1121 C6H14N+ 1 100.1121 -0.06
  112.1119 C7H14N+ 1 112.1121 -1.39
  114.1277 C7H16N+ 1 114.1277 -0.67
  118.0414 C8H6O+ 1 118.0413 0.79
  121.0284 C7H5O2+ 1 121.0284 -0.46
  128.1434 C8H18N+ 1 128.1434 0.11
  133.0283 C8H5O2+ 2 133.0284 -0.57
  142.159 C9H20N+ 1 142.159 -0.32
  145.0523 C9H7NO+ 2 145.0522 0.93
  146.0601 C9H8NO+ 1 146.06 0.13
  147.0441 C9H7O2+ 2 147.0441 0.16
  159.0681 C10H9NO+ 2 159.0679 1.54
  161.0595 C10H9O2+ 2 161.0597 -1.09
  173.0469 C10H7NO2+ 1 173.0471 -1.21
  174.055 C10H8NO2+ 2 174.055 0.09
  186.0544 C11H8NO2+ 1 186.055 -2.82
  196.0752 C13H10NO+ 1 196.0757 -2.55
  205.0655 C15H9O+ 1 205.0648 3.6
  215.0935 C13H13NO2+ 1 215.0941 -2.65
  216.1031 C7H20O5S+ 1 216.1026 2.47
  220.0762 C15H10NO+ 2 220.0757 2.41
  222.0916 C15H12NO+ 2 222.0913 1.26
  236.0709 C15H10NO2+ 2 236.0706 1.12
  238.0862 C15H12NO2+ 2 238.0863 -0.27
  249.0791 C16H11NO2+ 2 249.0784 2.81
  250.086 C16H12NO2+ 2 250.0863 -0.9
  252.1011 C16H14NO2+ 1 252.1019 -3.19
  262.0858 C17H12NO2+ 2 262.0863 -1.66
  265.0725 C16H11NO3+ 1 265.0733 -3.38
  266.0808 C16H12NO3+ 1 266.0812 -1.31
  278.0818 C17H12NO3+ 1 278.0812 2.41
  435.2716 C29H39OS+ 1 435.2716 0.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  57.0699 90619.4 33
  58.0651 2674727.9 999
  70.065 67143.2 25
  72.0808 96817.8 36
  84.0806 35136.5 13
  86.0964 212668.1 79
  100.1121 2584062.7 965
  112.1119 41928.7 15
  114.1277 323835 120
  118.0414 34581.7 12
  121.0284 211632.1 79
  128.1434 157519.3 58
  133.0283 16863.8 6
  142.159 271518.2 101
  145.0523 83709.8 31
  146.0601 59084.7 22
  147.0441 94943.6 35
  159.0681 20817.1 7
  161.0595 159909.7 59
  173.0469 139039.9 51
  174.055 142377.8 53
  186.0544 42058.2 15
  196.0752 18137.2 6
  205.0655 11810.1 4
  215.0935 90259.9 33
  216.1031 42175.8 15
  220.0762 21134.8 7
  222.0916 21144.3 7
  236.0709 26980.2 10
  238.0862 34683.2 12
  249.0791 34578.9 12
  250.086 62343.9 23
  252.1011 19822.9 7
  262.0858 18131.6 6
  265.0725 61638 23
  266.0808 16103.5 6
  278.0818 15557.5 5
  435.2716 50958.7 19
//