ACCESSION: MSBNK-BAFG-CSL23111012681
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Bosentan
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₇H₂₉N₅O₆S
CH$EXACT_MASS: 551.1839
CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
CH$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$LINK: CAS 147536-97-8
CH$LINK: INCHIKEY GJPICJJJRGTNOD-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.118 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 550.1766
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-053s-2910100000-65869ff59a03fb9de7a7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.9982 1 217
  63.962 3.9 846
  66.0099 1.1 238
  108.022 0.6 130
  116.0377 1 217
  117.0231 0.3 65
  117.0729 0.5 108
  118.031 2.2 477
  119.0371 0.6 130
  132.0344 1.8 390
  133.1035 4.6 999
  134.0252 1.7 369
  144.0365 0.3 65
  145.0407 0.4 86
  149.0976 1.4 304
  157.0776 0.4 86
  158.0368 2 434
  158.0851 0.4 86
  170.0445 0.4 86
  171.0194 0.3 65
  173.0384 0.6 130
  173.1112 0.9 195
  181.0324 0.5 108
  197.0644 3.1 673
  201.0449 0.4 86
  202.0433 0.3 65
  248.0624 0.8 173
  249.0686 0.5 108
  277.0626 1.7 369
  278.0723 1 217
  286.1089 0.4 86
  394.1288 0.7 152
  458.092 3.9 846
//