ACCESSION: MSBNK-BAFG-CSL2311109211
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ue9-0290000000-9a47a698e3647e068319
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  77.044 6.9 12
  95.0525 11.6 21
  97.0421 6.1 11
  106.0421 20 37
  108.0587 6.8 12
  122.0611 8.5 15
  123.068 31 57
  124.0513 9.6 17
  133.1026 20 37
  135.0447 11.9 22
  147.0653 10.9 20
  149.0466 24.4 45
  150.0557 16.7 31
  161.1083 12.1 22
  175.0628 31.8 59
  176.059 7 13
  177.0421 8.4 15
  189.0655 8.4 15
  190.0727 6.8 12
  197.0653 9.9 18
  202.0729 534.5 999
  203.08 31 57
  204.0543 7.5 14
  205.0599 8.8 16
  237.1008 6.4 11
  241.0901 8.1 15
  255.1133 14.5 27
  264.0867 11.3 21
  265.0953 5.7 10
  276.0888 15.7 29
  279.0784 6.3 11
  280.0837 285 532
  283.1088 11.6 21
  293.0923 6.9 12
  294.0991 31.5 58
  310.0924 10.1 18
  311.1034 69.3 129
  312.1128 9.7 18
  324.1106 14.4 26
  400.1422 6.7 12
  508.1671 21.1 39
  552.1891 15.2 28
//