ACCESSION: MSBNK-BAFG-CSL2311109213
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0a7i-9800000000-d146ffce23a9777ebe36
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0411 0.9 10
  52.0286 4.3 52
  53.0353 4.1 49
  54.0436 0.9 10
  65.046 14.5 175
  75.0273 1.6 19
  76.0347 1.3 15
  77.0436 18.5 224
  78.0498 5.2 63
  79.034 59.7 723
  80.0169 1 12
  80.0418 47.7 578
  81.0452 2.2 26
  89.0409 3.1 37
  90.0425 2.8 33
  91.0426 1.6 19
  91.0578 7.4 89
  92.03 2.4 29
  92.0521 5.9 71
  93.0361 11.7 141
  95.0513 1.6 19
  97.0427 1.6 19
  102.0352 5.5 66
  103.0453 0.9 10
  103.0558 1.6 19
  104.0507 10.5 127
  105.0651 3.3 40
  106.0419 82.4 999
  107.05 2.4 29
  108.0566 1.9 23
  114.0383 1.5 18
  115.0524 3.4 41
  116.0505 7.3 88
  117.0694 2.9 35
  118.0465 1.2 14
  118.0572 1.4 16
  119.0369 1 12
  119.0616 5.9 71
  120.045 20.7 250
  121.0302 5.2 63
  129.0437 0.9 10
  130.0277 0.9 10
  130.0431 1.2 14
  131.0593 5 60
  132.045 2 24
  132.0674 1 12
  133.0538 1.4 16
  134.0451 1.8 21
  134.0601 0.9 10
  135.0531 1.7 20
  143.0595 1.4 16
  144.0442 1.9 23
  147.0645 4 48
  157.0522 1.8 21
  197.0825 1 12
//