ACCESSION: MSBNK-Athens_Univ-AU218105
RECORD_TITLE: Dronedarone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2181
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$EXACT_MASS: 556.2970935
CH$SMILES: CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCCN(CCCC)CCCC
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.332 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 557.3093
MS$FOCUSED_ION: PRECURSOR_M/Z 557.3044
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-052o-0922440000-21a75dc14e4f6eec2a80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.1279 C7H16N+ 3 114.1277 1.49
121.0284 C7H5O2+ 1 121.0284 0.13
126.1274 C8H16N+ 3 126.1277 -2.43
128.1436 C8H18N+ 4 128.1434 1.93
129.1469 C7[13]CH18N+ 1 129.1473 -3.01
130.1586 C8H20N+ 3 130.159 -3.32
142.1595 C3H26O3S+ 4 142.1597 -1.6
147.0442 C9H7O2+ 3 147.0441 0.89
161.0599 C10H9O2+ 3 161.0597 1.03
170.191 C5H30O3S+ 5 170.191 -0.21
214.087 C7H18O5S+ 4 214.0869 0.2
215.0947 C7H19O5S+ 4 215.0948 -0.38
216.1019 C13H14NO2+ 5 216.1019 -0.02
238.0865 C15H12NO2+ 5 238.0863 1.14
252.0341 C14H8N2OS+ 4 252.0352 -4.12
266.0822 C16H12NO3+ 5 266.0812 3.87
278.0823 C17H12NO3+ 5 278.0812 4.16
279.0892 C17H13NO3+ 5 279.089 0.89
280.0974 C17H14NO3+ 5 280.0968 2.01
292.135 C13H24O5S+ 6 292.1339 3.64
294.0812 C17H14N2OS+ 4 294.0821 -3.24
295.0838 C16[13]CH14N2OS+ 1 295.086 -7.71
305.1063 C22H13N2+ 6 305.1073 -3.48
306.113 C19H16NO3+ 5 306.1125 1.83
308.1289 C19H18NO3+ 5 308.1281 2.54
309.1367 C19H19NO3+ 5 309.1359 2.48
310.1439 C19H20NO3+ 5 310.1438 0.44
311.1483 C18[13]CH20NO3+ 1 311.1477 2.02
320.1302 C23H16N2+ 6 320.1308 -1.89
321.1373 C20H19NO3+ 6 321.1359 4.15
321.1733 C15H29O5S+ 6 321.173 0.75
322.1436 C20H20NO3+ 5 322.1438 -0.4
324.1605 C20H22NO3+ 6 324.1594 3.42
325.1642 C19[13]CH22NO3+ 1 325.1633 2.63
336.1615 C24H20N2+ 6 336.1621 -1.84
337.1631 C23[13]CH20N2+ 1 337.166 -8.64
348.1623 C25H20N2+ 6 348.1621 0.56
349.1694 C25H21N2+ 6 349.1699 -1.61
350.1769 C25H22N2+ 6 350.1778 -2.43
366.1964 C19H30N2O3S+ 5 366.1972 -2.11
379.2034 C20H31N2O3S+ 5 379.205 -4.15
380.2077 C19[13]CH31N2O3S+ 1 380.2089 -3.12
388.1231 C23H20N2O2S+ 8 388.124 -2.42
393.2193 C21H33N2O3S+ 5 393.2206 -3.45
394.2231 C20[13]CH33N2O3S+ 1 394.2245 -3.63
421.2524 C31H33O+ 6 421.2526 -0.35
422.2565 C30[13]CH33O+ 1 422.2565 -0.1
435.2674 C24H39N2O3S+ 5 435.2676 -0.42
436.2704 C27H36N2O3+ 7 436.272 -3.8
437.2745 C26[13]CH36N2O3+ 1 437.2759 -3.34
449.2858 C30H41OS+ 6 449.2873 -3.2
501.245 C27H37N2O5S+ 6 501.2418 6.54
502.249 C26[13]CH37N2O5S+ 1 502.2457 6.53
557.3086 C31H45N2O5S+ 1 557.3044 7.6
558.3113 C30[13]CH45N2O5S+ 1 558.3083 5.41
559.3099 C29[13]C2H45N2O5S+ 1 559.3116 -3.12
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
114.1279 22468 35
121.0284 8964 14
126.1274 3312 5
128.1436 60096 95
129.1469 4832 7
130.1586 6824 10
142.1595 629068 999
147.0442 3820 6
161.0599 33272 52
170.191 188408 299
214.087 7692 12
215.0947 33468 53
216.1019 15876 25
238.0865 3272 5
252.0341 14716 23
266.0822 4204 6
278.0823 7956 12
279.0892 7868 12
280.0974 6584 10
292.135 3200 5
294.0812 134260 213
295.0838 21004 33
305.1063 4016 6
306.113 4196 6
308.1289 14624 23
309.1367 21428 34
310.1439 21500 34
311.1483 4068 6
320.1302 5844 9
321.1373 8812 13
321.1733 4616 7
322.1436 4080 6
324.1605 18892 30
325.1642 4036 6
336.1615 45488 72
337.1631 12624 20
348.1623 4616 7
349.1694 3348 5
350.1769 5880 9
366.1964 6424 10
379.2034 31228 49
380.2077 7904 12
388.1231 14684 23
393.2193 15808 25
394.2231 4252 6
421.2524 6844 10
422.2565 3212 5
435.2674 337152 535
436.2704 86276 137
437.2745 10788 17
449.2858 3152 5
501.245 34764 55
502.249 11652 18
557.3086 289300 459
558.3113 99668 158
559.3099 23404 37
//
