ACCESSION: MSBNK-BAFG-CSL2311109202
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ac0-2920000000-55ac4f97e71eb1bcfb28
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  52.0266 1.7 14
  65.0449 3.6 30
  69.0522 1.3 11
  77.043 14.8 127
  78.0504 5.2 44
  79.0334 18.8 161
  79.0584 2.5 21
  80.0415 42.1 361
  81.0468 1.5 12
  89.0411 1.3 11
  90.0501 1.3 11
  91.0563 10.4 89
  92.0524 1.8 15
  93.0367 6.9 59
  95.0512 4.6 39
  97.042 10.1 86
  102.0353 2.2 18
  103.053 1.7 14
  104.0508 7.3 62
  105.0343 1.3 11
  105.068 11.5 98
  106.0415 116.2 999
  107.0245 2.8 24
  107.0496 7.4 63
  108.0576 7.9 67
  109.0301 3.4 29
  109.0529 2.4 20
  115.0539 2.2 18
  116.0507 4 34
  117.0672 3.2 27
  118.0517 3 25
  118.0741 1.3 11
  119.0605 10 85
  120.0457 46.1 396
  121.0287 3.4 29
  122.0594 12.1 104
  123.0665 9 77
  124.0508 3.8 32
  130.0369 1.4 12
  131.0601 7 60
  132.0451 4.8 41
  132.0687 6.5 55
  133.0525 7.3 62
  134.0386 1.3 11
  134.0593 6.6 56
  135.0556 11.2 96
  143.0612 2.6 22
  144.0444 6.8 58
  145.046 1.2 10
  146.0482 2.3 19
  147.061 45.6 392
  148.0398 1.2 10
  148.0716 2 17
  149.0467 9.9 85
  149.0676 1.8 15
  157.0461 2.3 19
  158.06 1.8 15
  159.055 1.6 13
  159.0785 1.2 10
  161.0712 1.4 12
  162.0548 1.6 13
  163.0532 1.4 12
  171.0554 2.8 24
  172.0418 1.4 12
  174.0787 4 34
  175.0592 16.1 138
  176.058 1.9 16
  197.0813 4.9 42
  202.0717 7.1 61
  203.0776 1.3 11
  207.0661 2.3 19
  209.0817 1.9 16
  220.0739 1.3 11
  221.0846 1.5 12
  223.059 1.3 11
  224.0913 5.6 48
  225.0756 1.9 16
  237.0733 1.6 13
  248.0941 1.8 15
  249.0764 1.2 10
  250.0702 1.4 12
  252.0885 3.1 26
  263.0565 8.1 69
  264.0859 3.6 30
  276.0897 2.7 23
  279.0741 2.3 19
  280.0824 44.8 385
  292.0777 1.5 12
//