ACCESSION: MSBNK-BAFG-CSL2311109208
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a59-3900000000-d2246ca9b2958c58acc2
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  52.0277 1.6 15
  65.0448 5.2 50
  69.0505 1.2 11
  77.0433 13.4 129
  78.0515 6.6 63
  79.0337 25.2 243
  79.0569 2.6 25
  80.0189 1.6 15
  80.0416 43.8 423
  81.0476 1.1 10
  89.0401 1.1 10
  91.0567 9.3 90
  92.0533 3 29
  93.0375 8.9 86
  95.0496 3.5 33
  97.042 5.1 49
  102.0356 4.3 41
  103.0549 1.2 11
  104.0511 8.2 79
  105.0671 9 87
  106.0419 103.2 999
  107.026 2.6 25
  107.0497 4.6 44
  108.0576 5.2 50
  109.0297 2.3 22
  109.0535 1.5 14
  115.0522 3.2 30
  116.0499 4.7 45
  117.0674 2.2 21
  118.0521 3.1 30
  118.078 1.1 10
  119.0391 1.1 10
  119.0618 6.8 65
  120.0453 45.3 438
  121.0291 2.8 27
  122.0605 5.3 51
  123.0669 3.9 37
  124.0519 1.1 10
  130.0372 2.5 24
  131.0611 6.1 59
  132.0445 4.4 42
  132.0677 3.7 35
  133.0537 3.9 37
  134.0547 6.5 62
  135.0535 7.6 73
  143.0609 2.6 25
  144.0446 4.9 47
  145.043 1 9
  146.0262 1.1 10
  146.0539 1.1 10
  147.0633 25.2 243
  148.0754 1.3 12
  149.0458 2.8 27
  157.0486 2.5 24
  158.0603 1.4 13
  171.0556 1.6 15
  174.0785 3.3 31
  175.0435 1.3 12
  175.0589 5.6 54
  197.0798 3.3 31
  202.0727 1.6 15
  207.0667 1.2 11
  221.0788 1.1 10
  223.0579 1 9
  224.0934 2.6 25
  225.0788 1.1 10
  249.0817 1.2 11
  252.0892 1.4 13
  263.0576 5.5 53
  264.0921 1.2 11
  279.0825 1 9
  280.0817 14.1 136
//