ACCESSION: MSBNK-BAFG-CSL2311109203
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0f89-0590000000-6e6a37882f95847d34b5
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  77.0435 9 39
  79.0335 2.5 10
  80.0182 2.6 11
  80.0412 8.8 38
  91.0572 6.4 27
  95.0513 8.7 37
  97.0426 13 56
  105.0705 8 34
  106.0414 40 174
  107.0246 3.3 14
  107.0494 3.3 14
  108.0573 9.2 40
  109.0534 2.9 12
  119.0597 2.8 12
  120.045 7.4 32
  121.0685 2.6 11
  122.0595 17.1 74
  123.0673 22.4 97
  124.0515 16.4 71
  132.0707 5.7 24
  133.0521 4.4 19
  133.1022 13.6 59
  134.0609 6.4 27
  135.0475 7.9 34
  135.0668 5.2 22
  144.0447 2.3 10
  147.0639 27.3 119
  148.067 3.1 13
  149.0466 27.1 118
  149.0702 4.2 18
  150.0551 10.8 47
  161.0691 2.5 10
  161.1067 7.5 32
  162.0535 3 13
  175.0617 38.9 169
  176.0578 6.8 29
  177.0389 5.9 25
  189.0671 5.7 24
  190.071 3.9 17
  197.0727 4.7 20
  202.0728 219.6 958
  203.0793 19.4 84
  204.056 3.1 13
  205.0605 3.8 16
  220.0724 2.7 11
  224.0932 5.4 23
  237.0993 6 26
  248.0902 3.4 14
  252.0882 4.5 19
  254.1038 2.7 11
  255.1114 10 43
  264.0897 9.5 41
  276.0856 15 65
  279.0753 5.7 24
  280.0826 228.8 999
  282.0988 2.7 11
  283.1066 4.4 19
  292.0855 3.9 17
  293.0875 2.5 10
  294.0984 19.3 84
  310.093 3.8 16
  311.0985 6.5 28
  324.1091 4.4 19
//