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MassBank Record: MSBNK-Eawag-EA285512

Dronedarone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA285512
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0zfr-6900000000-45b09ec3acdb68cc2d94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.27
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0808 C4H10N+ 1 72.0808 -0.22
  84.0807 C5H10N+ 1 84.0808 -0.54
  86.0964 C5H12N+ 1 86.0964 -0.42
  100.1121 C6H14N+ 1 100.1121 -0.06
  105.0701 C8H9+ 1 105.0699 2.13
  112.112 C7H14N+ 1 112.1121 -0.68
  114.1276 C7H16N+ 1 114.1277 -0.75
  118.0413 C8H6O+ 1 118.0413 -0.22
  121.0283 C7H5O2+ 1 121.0284 -0.79
  121.0395 C6H5N2O+ 1 121.0396 -0.98
  128.1433 C8H18N+ 1 128.1434 -0.59
  130.0647 C9H8N+ 1 130.0651 -3.35
  133.0284 C8H5O2+ 2 133.0284 0.03
  142.159 C9H20N+ 1 142.159 -0.39
  144.0442 C9H6NO+ 1 144.0444 -1.46
  145.0521 C9H7NO+ 1 145.0522 -0.52
  146.06 C9H8NO+ 1 146.06 -0.41
  147.044 C9H7O2+ 2 147.0441 -0.58
  158.0963 C11H12N+ 1 158.0964 -0.92
  159.0674 C10H9NO+ 1 159.0679 -2.67
  161.0596 C10H9O2+ 2 161.0597 -0.78
  170.1898 C11H24N+ 1 170.1903 -2.86
  172.039 C10H6NO2+ 1 172.0393 -2
  172.0754 C11H10NO+ 1 172.0757 -1.51
  173.047 C10H7NO2+ 2 173.0471 -0.75
  174.0549 C10H8NO2+ 2 174.055 -0.2
  186.0547 C11H8NO2+ 1 186.055 -1.42
  186.0911 C12H12NO+ 2 186.0913 -1.08
  215.0939 C13H13NO2+ 2 215.0941 -0.98
  216.1016 C13H14NO2+ 2 216.1019 -1.27
  220.0749 C15H10NO+ 1 220.0757 -3.5
  222.0906 C15H12NO+ 1 222.0913 -3.2
  233.0603 C16H9O2+ 1 233.0597 2.59
  234.0911 C10H18O4S+ 2 234.092 -3.77
  236.0703 C15H10NO2+ 2 236.0706 -1.08
  238.0861 C15H12NO2+ 2 238.0863 -0.74
  248.071 C10H16O5S+ 2 248.0713 -1.11
  249.0784 C16H11NO2+ 2 249.0784 -0.12
  250.0862 C16H12NO2+ 2 250.0863 -0.42
  251.096 C10H19O5S+ 1 251.0948 4.81
  252.102 C16H14NO2+ 2 252.1019 0.5
  262.0852 C17H12NO2+ 1 262.0863 -3.95
  264.0645 C16H10NO3+ 1 264.0655 -3.94
  264.1023 C11H20O5S+ 2 264.1026 -1.08
  265.0733 C16H11NO3+ 1 265.0733 -0.02
  266.0816 C16H12NO3+ 1 266.0812 1.47
  278.0813 C17H12NO3+ 1 278.0812 0.47
  280.0971 C17H14NO3+ 1 280.0968 1.04
  292.097 C18H14NO3+ 1 292.0968 0.69
  435.2703 C29H39OS+ 1 435.2716 -2.95
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.0698 79382.9 35
  58.0651 2219178.9 996
  70.0651 77624.9 34
  72.0808 95047.3 42
  84.0807 47753.2 21
  86.0964 219813.4 98
  100.1121 2225257.7 999
  105.0701 10491.4 4
  112.112 42139.7 18
  114.1276 327252.6 146
  118.0413 30119.6 13
  121.0283 177865.1 79
  121.0395 12953.1 5
  128.1433 147476.3 66
  130.0647 7660.7 3
  133.0284 36323.9 16
  142.159 219400.5 98
  144.0442 13272.2 5
  145.0521 71960.8 32
  146.06 51907.2 23
  147.044 103667.4 46
  158.0963 9410.3 4
  159.0674 22202.5 9
  161.0596 127863.8 57
  170.1898 17437.1 7
  172.039 22590.6 10
  172.0754 13782.3 6
  173.047 114966.6 51
  174.0549 95049.2 42
  186.0547 38152.4 17
  186.0911 13758.2 6
  215.0939 70488.4 31
  216.1016 36325.4 16
  220.0749 13796 6
  222.0906 12172.7 5
  233.0603 8752.7 3
  234.0911 7348 3
  236.0703 12771.3 5
  238.0861 13489.3 6
  248.071 9197.7 4
  249.0784 45372.5 20
  250.0862 51198.1 22
  251.096 7408.9 3
  252.102 10711.6 4
  262.0852 10417.6 4
  264.0645 11703.3 5
  264.1023 14172.5 6
  265.0733 47514.7 21
  266.0816 14268.6 6
  278.0813 15459.6 6
  280.0971 9361 4
  292.097 7989.3 3
  435.2703 18903.8 8
//

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