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MassBank Record: MSBNK-Eawag-EA285507

Dronedarone; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA285507
RECORD_TITLE: Dronedarone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-9800000000-52425d2c67f0ee9e6833
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.47
  58.0651 C3H8N+ 1 58.0651 -0.61
  70.0651 C4H8N+ 1 70.0651 -0.22
  72.0808 C4H10N+ 1 72.0808 0.2
  84.0808 C5H10N+ 1 84.0808 0.88
  86.0964 C5H12N+ 1 86.0964 -0.65
  91.0542 C7H7+ 1 91.0542 0.15
  100.112 C6H14N+ 1 100.1121 -0.46
  103.0543 C8H7+ 1 103.0542 1
  105.0702 C8H9+ 1 105.0699 3.17
  112.1122 C7H14N+ 1 112.1121 0.84
  114.1277 C7H16N+ 1 114.1277 -0.49
  116.0492 C8H6N+ 1 116.0495 -2.46
  117.0576 C8H7N+ 1 117.0573 2.98
  118.0412 C8H6O+ 2 118.0413 -0.73
  118.065 C8H8N+ 1 118.0651 -0.81
  121.0284 C7H5O2+ 1 121.0284 -0.46
  121.0396 C6H5N2O+ 1 121.0396 0.01
  128.1433 C8H18N+ 1 128.1434 -0.2
  133.0281 C8H5O2+ 2 133.0284 -2.22
  142.159 C9H20N+ 1 142.159 -0.04
  144.044 C9H6NO+ 1 144.0444 -2.85
  145.0522 C9H7NO+ 1 145.0522 -0.38
  146.06 C9H8NO+ 1 146.06 0.07
  147.0439 C9H7O2+ 2 147.0441 -0.92
  158.0601 C10H8NO+ 2 158.06 0.12
  159.0675 C10H9NO+ 1 159.0679 -2.23
  161.0594 C10H9O2+ 2 161.0597 -1.96
  172.0394 C10H6NO2+ 2 172.0393 0.26
  173.0469 C10H7NO2+ 1 173.0471 -1.5
  174.0548 C10H8NO2+ 1 174.055 -1.12
  180.08 C13H10N+ 1 180.0808 -4.53
  194.0958 C14H12N+ 1 194.0964 -3.22
  196.0761 C13H10NO+ 2 196.0757 2.29
  205.0648 C15H9O+ 2 205.0648 0.04
  220.0756 C15H10NO+ 2 220.0757 -0.37
  221.0836 C9H17O4S+ 2 221.0842 -2.79
  222.0911 C15H12NO+ 2 222.0913 -1.13
  233.0586 C16H9O2+ 2 233.0597 -4.75
  234.093 C10H18O4S+ 1 234.092 4.18
  248.0722 C10H16O5S+ 1 248.0713 3.6
  249.0786 C16H11NO2+ 2 249.0784 0.48
  250.0865 C16H12NO2+ 2 250.0863 1.06
  262.0823 C14H14O5+ 2 262.0836 -4.98
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.0699 161307.7 81
  58.0651 1981608.4 999
  70.0651 64851.8 32
  72.0808 87178 43
  84.0808 60728.1 30
  86.0964 158045 79
  91.0542 25977.1 13
  100.112 925490.2 466
  103.0543 19470.6 9
  105.0702 20939.1 10
  112.1122 13471.5 6
  114.1277 134656.8 67
  116.0492 21422.4 10
  117.0576 33923.7 17
  118.0412 97627.6 49
  118.065 15791.1 7
  121.0284 259467.6 130
  121.0396 51055.6 25
  128.1433 45734.5 23
  133.0281 34526.4 17
  142.159 42748.2 21
  144.044 16703.6 8
  145.0522 84229.7 42
  146.06 103788.8 52
  147.0439 70732.6 35
  158.0601 26913.4 13
  159.0675 31756.3 16
  161.0594 57793.4 29
  172.0394 23564.2 11
  173.0469 62595.2 31
  174.0548 64525.8 32
  180.08 19919.1 10
  194.0958 22659.8 11
  196.0761 23135.7 11
  205.0648 23162.9 11
  220.0756 42716.5 21
  221.0836 19305.7 9
  222.0911 25853.1 13
  233.0586 17748.3 8
  234.093 15703.7 7
  248.0722 15268.5 7
  249.0786 41373.1 20
  250.0865 39056.2 19
  262.0823 10839.1 5
//

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