ACCESSION: MSBNK-BAFG-CSL2311109207
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0udi-0193070000-c5133bff2c2136e73584
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  95.0507 6.7 14
  106.0413 4.6 10
  123.045 13.6 30
  123.0657 9.3 20
  133.1016 8.8 19
  135.0451 6.8 15
  149.046 6.9 15
  150.0558 6.5 14
  161.1074 7.2 15
  175.0598 7.2 15
  189.0654 5.3 11
  197.0616 10.8 23
  202.0723 452.6 999
  203.0756 16.3 35
  204.0508 10.1 22
  241.0896 22.1 48
  255.1078 5.9 13
  276.0874 7.7 16
  280.0833 138.8 306
  283.1071 5.8 12
  293.0882 9.1 20
  294.0984 16.9 37
  310.0934 12.1 26
  311.1016 200.7 442
  312.1083 16.5 36
  324.1084 11.2 24
  338.1215 5.8 12
  400.1424 12.6 27
  508.1669 221.2 488
  552.1919 343.6 758
//