ACCESSION: MSBNK-BAFG-CSL2311109205
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 150 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$FOCUSED_ION: PRECURSOR_M/Z 552.1911
MS$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$SPLASH: splash10-004i-9400000000-3dad66689655042bdae5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0421 0.7 12
  52.0277 2.9 51
  53.0343 5.2 91
  64.04 0.9 15
  65.0459 12.4 218
  68.0439 0.6 10
  69.0499 0.6 10
  75.0276 1.8 31
  76.034 0.9 15
  77.0438 15.6 274
  78.037 0.7 12
  78.051 3.7 65
  79.0342 56.7 999
  79.0585 1.7 29
  80.0199 0.8 14
  80.0419 30.9 544
  81.0503 0.8 14
  89.0419 4.1 72
  90.0367 1.6 28
  91.0428 1 17
  91.0572 4.7 82
  92.0289 1.9 33
  92.0527 3.3 58
  93.0373 6.1 107
  102.0354 3.8 66
  103.0535 2 35
  104.029 0.6 10
  104.0506 6.3 111
  105.0358 0.8 14
  105.0639 1 17
  106.0419 35.6 627
  107.0497 1.4 24
  108.0535 0.8 14
  114.0338 0.9 15
  115.0537 2.3 40
  116.0525 3.1 54
  117.0707 1.6 28
  118.0545 0.7 12
  119.062 2.1 37
  120.045 7.3 128
  121.0285 2.1 37
  129.0464 1 17
  130.0339 0.9 15
  131.0596 2.3 40
  132.0453 1.2 21
  134.0474 1.3 22
  144.0419 0.7 12
  147.0645 0.9 15
//