ACCESSION: MSBNK-Athens_Univ-AU273803
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2738
CH$NAME: Bosentan
CH$NAME: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H29N5O6S
CH$EXACT_MASS: 551.1838546
CH$SMILES: COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
CH$IUPAC: InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
CH$LINK: CAS
157212-55-0
CH$LINK: CHEBI
51450
CH$LINK: KEGG
D07538
CH$LINK: PUBCHEM
CID:104865
CH$LINK: INCHIKEY
GJPICJJJRGTNOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
94651
CH$LINK: COMPTOX
DTXSID7046627
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.940 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$FOCUSED_ION: BASE_PEAK 293.1046
MS$FOCUSED_ION: PRECURSOR_M/Z 552.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udi-0032090000-1f692908be26d52d77a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.043 C5H5N3O+ 4 123.0427 2.59
123.0656 C4H11O4+ 5 123.0652 3.56
135.0433 H11N2O4S+ 5 135.0434 -0.91
149.0439 C5H9O5+ 6 149.0444 -3.97
161.106 CH21O6S+ 7 161.1053 4.06
189.0631 C7H11NO5+ 7 189.0632 -0.35
197.0619 C8H11N3OS+ 7 197.0617 1.09
202.0713 C8H12NO5+ 8 202.071 1.61
203.0749 C7[13]CH12NO5+ 1 203.0749 -0.18
204.0517 C8H6N5O2+ 10 204.0516 0.46
205.0595 C8H7N5O2+ 10 205.0594 0.18
241.0884 C10H15N3O2S+ 9 241.0879 1.99
242.0911 C9[13]CH15N3O2S+ 1 242.0919 -3.18
246.0967 C10H16NO6+ 13 246.0972 -1.93
280.0821 C13H14NO6+ 14 280.0816 2.01
281.085 C12[13]CH14NO6+ 1 281.0855 -1.64
293.0898 C14H15NO6+ 15 293.0894 1.36
294.0983 C15H12N5O2+ 14 294.0986 -0.88
310.0925 C15H12N5O3+ 14 310.0935 -3.18
311.1005 C14H19N2O4S+ 14 311.106 -17.69
312.1039 C13[13]CH19N2O4S+ 1 312.1099 -19.19
313.1071 C12[13]C2H19N2O4S+ 1 313.1133 -19.75
324.1079 C16H14N5O3+ 14 324.1091 -3.79
338.1243 C17H16N5O3+ 15 338.1248 -1.46
355.1266 C23H19N2S+ 15 355.1263 0.7
400.1437 C19H22N5O3S+ 15 400.1438 -0.09
508.1647 C25H26N5O5S+ 3 508.1649 -0.36
509.1674 C24[13]CH26N5O5S+ 1 509.1688 -2.87
510.165 C26H28N3O6S+ 2 510.1693 -8.51
552.1912 C27H30N5O6S+ 1 552.1911 0.12
553.1939 C26[13]CH30N5O6S+ 1 553.195 -1.98
554.1923 C27H30N5O6[34]S+ 1 554.1875 8.66
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
123.043 2336 11
123.0656 1192 5
135.0433 1444 6
149.0439 1356 6
161.106 1896 9
189.0631 1160 5
197.0619 3188 15
202.0713 93896 451
203.0749 11280 54
204.0517 3408 16
205.0595 1208 5
241.0884 8684 41
242.0911 1316 6
246.0967 1232 5
280.0821 14840 71
281.085 2728 13
293.0898 1440 6
294.0983 1784 8
310.0925 2088 10
311.1005 72260 347
312.1039 14836 71
313.1071 1348 6
324.1079 2216 10
338.1243 1856 8
355.1266 2152 10
400.1437 1656 7
508.1647 64840 311
509.1674 18784 90
510.165 5520 26
552.1912 207732 999
553.1939 57848 278
554.1923 14788 71
//
