ACCESSION: MSBNK-BAFG-CSL2311109215
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-056r-9500000000-77f41ecb7937313a39b8
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  52.0278 4.2 68
  53.0341 4.5 73
  54.041 0.8 12
  64.0368 0.7 11
  65.0453 14.6 237
  67.0364 0.7 11
  68.0432 0.8 12
  69.0517 0.8 12
  75.0272 1.8 29
  76.0356 1.2 19
  77.0434 16.5 268
  78.049 4.6 74
  79.0339 61.5 999
  79.0585 1.9 30
  80.0186 0.8 12
  80.0415 37.4 607
  81.0469 2.2 35
  89.0425 4.2 68
  90.038 1.7 27
  90.048 1 16
  91.0567 8.1 131
  92.0291 1.9 30
  92.052 4.7 76
  93.0364 9 146
  95.051 1.3 21
  97.0425 0.9 14
  102.0358 4.6 74
  103.0518 1.6 25
  104.0512 8.9 144
  105.0395 1 16
  105.0709 1.3 21
  106.0413 55.9 908
  107.0492 1 16
  108.055 1.9 30
  109.0516 0.8 12
  115.0559 2.5 40
  116.0502 4.3 69
  117.0703 1.4 22
  118.041 0.7 11
  118.0555 1.1 17
  119.0618 4.2 68
  120.0452 12.6 204
  121.0298 3.3 53
  130.0436 1.1 17
  131.0614 2.4 38
  132.0447 1.4 22
  134.0526 1.9 30
  135.0535 0.9 14
  143.0568 0.7 11
  144.0466 0.9 14
  147.066 1.6 25
  157.0549 1 16
  197.0878 0.6 9
//