ACCESSION: MSBNK-Athens_Univ-AU273801
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.959 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$FOCUSED_ION: BASE_PEAK 552.1897
MS$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$SPLASH: splash10-0udi-0000090000-37d3e81ca9fac1bb8607
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  552.1911 C27H30N5O6S+ 1 552.1911 -0.06
  553.1941 C26[13]CH30N5O6S+ 1 553.195 -1.67
  554.1925 C27H30N5O6[34]S+ 1 554.1875 9
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  552.1911 314884 999
  553.1941 93112 295
  554.1925 22520 71
//