ACCESSION: MSBNK-BAFG-CSL2311109214
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-053s-1930000000-80712b33ff56f1dc2705
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  65.0456 1.9 18
  69.0499 1.4 13
  77.0433 13 123
  78.052 3.4 32
  79.034 11 104
  79.0577 2 19
  80.0412 33.7 320
  91.0569 10.2 96
  93.0371 3.8 36
  95.0503 5.3 50
  97.0422 15.2 144
  102.0355 1.1 10
  104.0515 3.8 36
  105.0712 12.1 115
  106.0417 104.5 993
  107.0257 4.8 45
  107.0496 7.4 70
  108.057 10.2 96
  109.0309 1.7 16
  109.0535 3 28
  116.0502 2.6 24
  117.0565 2.3 21
  118.0533 3.6 34
  118.0752 1.5 14
  119.0614 7.7 73
  120.0456 37.6 357
  121.028 2.5 23
  122.0601 18.1 172
  123.0674 14.8 140
  124.0516 8.4 79
  130.0434 1.2 11
  131.0609 5.9 56
  131.0861 2 19
  132.0441 2 19
  132.0694 8.8 83
  133.0525 9.8 93
  133.1017 3.8 36
  134.0342 1.1 10
  134.0598 8.1 76
  135.0639 14.1 134
  143.0369 1.2 11
  143.0628 2.4 22
  144.0448 6.4 60
  146.0288 1.5 14
  146.0504 2.1 19
  147.0615 58.3 554
  148.0721 2.8 26
  149.0463 16.2 153
  149.0701 3.5 33
  150.0594 2.4 22
  157.048 1.1 10
  158.0601 1.4 13
  159.0562 1.8 17
  161.0693 1.6 15
  161.1068 1.3 12
  162.0526 1.8 17
  163.056 1.7 16
  171.0553 4.2 39
  172.04 2.1 19
  174.0754 4.5 42
  175.0606 30.1 286
  176.0585 2.3 21
  189.0685 1.2 11
  197.0805 5.1 48
  202.0723 27.6 262
  203.0793 2.8 26
  207.0677 2 19
  209.0843 1.7 16
  220.0707 1.9 18
  221.0821 2.1 19
  224.0936 6 57
  225.0772 2.4 22
  249.0801 1.3 12
  250.0715 1.2 11
  251.0817 1.9 18
  252.0821 7.3 69
  263.0566 7.9 75
  264.0862 5.8 55
  276.088 6.2 58
  279.0764 2.6 24
  280.0828 105.1 999
  292.0819 2.6 24
  294.0986 1.8 17
//