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
//