ACCESSION: MSBNK-BAFG-CSL2311109210
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a4i-5900000000-55d0728fc5a42a053367
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  52.0267 2.8 29
  53.0357 1.4 14
  65.0453 7.4 77
  67.0383 1 10
  69.052 1 10
  77.043 14.3 150
  78.0504 5.9 62
  79.0339 32.2 338
  79.0572 2 21
  80.0159 1.8 18
  80.0416 44.9 472
  81.0479 2.2 23
  89.0409 1.6 16
  90.0458 1.2 12
  91.0573 7.8 82
  92.0286 1.6 16
  92.0525 3.9 41
  93.037 10.8 113
  95.0516 1.9 19
  97.0416 2.7 28
  102.0342 4.2 44
  103.0553 2.1 22
  104.0518 8.9 93
  105.0382 1 10
  105.0566 2.9 30
  105.0706 3.9 41
  106.0416 95 999
  107.0258 1.5 15
  107.0483 4.7 49
  108.0583 4.4 46
  109.0312 1.7 17
  109.0543 1.1 11
  115.0535 2.4 25
  116.0513 6.4 67
  117.068 3.8 39
  118.0505 2 21
  118.0769 1 10
  119.0404 1 10
  119.0619 6.1 64
  120.0453 34 357
  121.0298 5.6 58
  122.0598 3 31
  123.0672 2 21
  129.0463 1.3 13
  130.0362 3 31
  131.0591 6.4 67
  132.0444 5.3 55
  132.069 2.3 24
  133.0516 2.3 24
  134.0525 4.4 46
  135.0384 1.3 13
  135.0572 2.5 26
  143.0608 1.2 12
  144.0455 4 42
  147.0629 13.6 143
  149.0467 1.4 14
  157.0493 2.6 27
  171.0535 1 10
  172.0514 1.1 11
  174.0786 1.9 19
  175.0592 2.6 27
  197.0821 2.3 24
  207.0656 1.6 16
  209.0847 1.5 15
  224.0959 1.3 13
  250.0757 1 10
  263.0593 3.3 34
  280.079 3.7 38
//