MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EA285505

Dronedarone; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA285505
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0zfr-3900000000-5720b31639362bc77d45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -2.4
  58.0651 C3H8N+ 1 58.0651 0.07
  70.0652 C4H8N+ 1 70.0651 1.2
  72.0808 C4H10N+ 1 72.0808 -0.22
  84.0806 C5H10N+ 1 84.0808 -2.09
  86.0965 C5H12N+ 1 86.0964 0.28
  100.1121 C6H14N+ 1 100.1121 0.34
  112.112 C7H14N+ 1 112.1121 -0.5
  114.1277 C7H16N+ 1 114.1277 -0.31
  121.0285 C7H5O2+ 1 121.0284 0.61
  126.1275 C8H16N+ 1 126.1277 -2.03
  128.1433 C8H18N+ 1 128.1434 -0.36
  130.1586 C8H20N+ 1 130.159 -2.89
  133.0283 C8H5O2+ 2 133.0284 -0.87
  142.159 C9H20N+ 1 142.159 -0.18
  145.052 C9H7NO+ 1 145.0522 -1.55
  147.0439 C9H7O2+ 2 147.0441 -1.06
  161.0597 C10H9O2+ 2 161.0597 -0.35
  170.1901 C11H24N+ 1 170.1903 -1.33
  173.0473 C10H7NO2+ 2 173.0471 0.87
  174.0554 C10H8NO2+ 2 174.055 2.61
  186.0547 C11H8NO2+ 1 186.055 -1.48
  186.0911 C12H12NO+ 2 186.0913 -1.02
  215.094 C13H13NO2+ 2 215.0941 -0.23
  216.1024 C7H20O5S+ 2 216.1026 -0.72
  238.0858 C15H12NO2+ 2 238.0863 -1.83
  249.078 C16H11NO2+ 2 249.0784 -1.69
  250.0863 C16H12NO2+ 2 250.0863 0.26
  251.0949 C10H19O5S+ 2 251.0948 0.39
  252.0328 C11H10NO4S+ 2 252.0325 1.05
  252.1016 C16H14NO2+ 2 252.1019 -1.09
  262.0845 C14H14O5+ 1 262.0836 3.34
  265.0733 C16H11NO3+ 1 265.0733 -0.13
  266.0816 C16H12NO3+ 1 266.0812 1.54
  278.0807 C17H12NO3+ 1 278.0812 -1.8
  279.0889 C17H13NO3+ 1 279.089 -0.41
  280.0957 C17H14NO3+ 1 280.0968 -4.1
  292.0963 C18H14NO3+ 1 292.0968 -1.64
  294.0793 C14H16NO4S+ 2 294.0795 -0.7
  306.1122 C19H16NO3+ 1 306.1125 -0.88
  324.1586 C20H22NO3+ 1 324.1594 -2.59
  336.1589 C21H22NO3+ 1 336.1594 -1.58
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  57.0697 55182.5 8
  58.0651 3354083.1 536
  70.0652 52454.1 8
  72.0808 100627.7 16
  84.0806 38250.1 6
  86.0965 298034.1 47
  100.1121 6243066.6 999
  101.1154 189301.9369 30
  112.112 94864 15
  114.1277 805441.8 128
  121.0285 175715.6 28
  126.1275 14929 2
  128.1433 443065.6 70
  130.1586 21379.1 3
  133.0283 13332.8 2
  142.159 1487953.3 238
  145.052 22963.5 3
  147.0439 132420 21
  161.0597 204775.9 32
  170.1901 116420.5 18
  173.0473 76157.1 12
  174.0554 51759.3 8
  186.0547 26130.6 4
  186.0911 19335.6 3
  215.094 273726.3 43
  216.1024 127841.3 20
  238.0858 25518 4
  249.078 19683.6 3
  250.0863 40931.6 6
  251.0949 13634.2 2
  252.0328 56077.7 8
  252.1016 14253.5 2
  262.0845 11566.1 1
  265.0733 40085.9 6
  266.0816 30985 4
  278.0807 55746.1 8
  279.0889 26055.8 4
  280.0957 51779.7 8
  292.0963 17167 2
  294.0793 77658.4 12
  306.1122 16098.1 2
  324.1586 19256.2 3
  336.1589 95119.1 15
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo