ACCESSION: MSBNK-BAFG-CSL2311109206
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0a7i-7900000000-3d967cfc4e0e703729a0
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  52.0281 2.9 34
  53.0338 1.9 22
  54.0447 0.9 10
  65.0457 9.7 115
  75.0297 1.2 14
  77.0433 14.9 177
  78.0505 5.4 64
  79.0339 44.9 533
  79.0549 1.2 14
  80.018 1.6 19
  80.0417 42.3 503
  81.0459 1.4 16
  89.0415 2.6 30
  90.0435 1.9 22
  91.0419 1.1 13
  91.0578 7 83
  92.0307 1.4 16
  92.0523 3.8 45
  93.0373 10.6 126
  95.0529 2 23
  97.042 1.3 15
  102.0354 4.8 57
  103.0555 1.3 15
  104.051 8.3 98
  105.0362 1.3 15
  105.0648 4.1 48
  106.0416 84 999
  107.0488 2.9 34
  108.0556 2.2 26
  109.0301 1.1 13
  109.0535 1.2 14
  114.0371 1 11
  115.0509 2.5 29
  116.0506 5.7 67
  117.0713 3.3 39
  118.0499 2.8 33
  119.037 0.9 10
  119.062 6.3 74
  120.0456 26.8 318
  121.0288 4.9 58
  122.0597 1 11
  123.0656 1.4 16
  129.0458 1.2 14
  130.0385 2.2 26
  131.0622 5.3 63
  132.0463 2.4 28
  132.0673 1.5 17
  133.0548 0.9 10
  134.0522 3.6 42
  135.0556 2.4 28
  143.0617 1.1 13
  144.0453 2.6 30
  145.0447 1.2 14
  147.0622 5.8 68
  157.0545 1.6 19
  197.0828 2.2 26
  263.0595 1.4 16
//