ACCESSION: MSBNK-BAFG-CSL2311109201
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$SPLASH: splash10-0udi-0292060000-1a538318ab69fd726166
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  77.0432 4.8 21
  95.0522 6.5 29
  97.0412 3 13
  105.0709 3.2 14
  106.0407 10.8 48
  108.0589 3.3 14
  121.0649 3.2 14
  122.0575 4.5 20
  123.048 6.8 30
  123.0666 12.9 57
  124.0502 5.9 26
  133.0531 2.9 12
  133.1014 9 40
  135.0433 7.5 33
  147.0617 4.7 20
  149.0459 13 58
  150.0553 8.3 37
  161.107 7.3 32
  175.0611 15.1 67
  176.057 3.2 14
  177.0407 2.9 12
  189.064 6 26
  190.0712 5.2 23
  197.063 6.6 29
  202.072 223.6 999
  203.0787 21.3 95
  204.0542 8.2 36
  205.0584 4.5 20
  237.1031 3 13
  241.0887 12.9 57
  248.0869 2.3 10
  255.1111 6.9 30
  264.0859 5.2 23
  265.0963 2.8 12
  276.0871 11.2 50
  279.0758 3.7 16
  280.0826 118.7 530
  283.1077 3.8 16
  292.0842 3.2 14
  293.0894 6.1 27
  294.0964 19.3 86
  310.0933 8.5 37
  311.1011 98.3 439
  312.1115 9.2 41
  324.1065 10.6 47
  338.1217 4.2 18
  400.1408 8.7 38
  508.1636 137.1 612
  552.1886 211.5 944
//