ACCESSION: MSBNK-BAFG-CSL2311109212
RECORD_TITLE: Bosentan; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-001i-1970000000-3d1eb375875ee4e3d751
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  77.0436 10.6 57
  79.0337 5.4 29
  80.0411 17.8 97
  91.0579 7.7 42
  95.0522 7.2 39
  97.0421 16.5 90
  104.0501 2 10
  105.0711 10.2 55
  106.0419 72.3 394
  107.0261 4.9 26
  107.0487 4.9 26
  108.0574 10.9 59
  109.0528 3.1 16
  117.0632 2 10
  118.0533 2 10
  119.0614 4.2 22
  120.0461 17.7 96
  122.0605 19.4 105
  123.0667 19.5 106
  124.0515 12.1 66
  131.0617 4.1 22
  132.0462 2 10
  132.0677 5 27
  133.0541 10.2 55
  133.1023 7.3 39
  134.0617 7.1 38
  135.0659 14.9 81
  144.0439 3.8 20
  146.0553 3 16
  147.0625 47.6 259
  148.0728 3 16
  149.0466 22.4 122
  149.0687 5.1 27
  150.0567 7.2 39
  161.0707 2.1 11
  161.1082 3.6 19
  162.0555 2.5 13
  163.0506 1.9 10
  171.0549 2.3 12
  174.0789 2.8 15
  175.0615 40.9 223
  176.0577 5.9 32
  177.039 2.4 13
  189.0641 2.2 12
  197.0794 3.5 19
  202.0726 89.3 487
  203.0578 2.6 14
  203.0812 7.7 42
  220.078 2.8 15
  224.0926 6.6 36
  248.0949 2.6 14
  251.0887 1.9 10
  252.0866 7.7 42
  254.1069 2.3 12
  255.1049 2.7 14
  263.0577 2.4 13
  264.0871 7.5 40
  276.0845 11 60
  279.0743 5.1 27
  280.0831 182.9 999
  282.099 2 10
  292.0837 3.5 19
  294.0975 6.5 35
//