Dataset

Bosentan; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU273805 contains the MS2 mass spectrum of Bosentan with the InChIkey GJPICJJJRGTNOD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI 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)
SMILES COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
InChI Key GJPICJJJRGTNOD-UHFFFAOYSA-N
Molecular Formula C27H29N5O6S
Exact Mass 551.184 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU273805
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MetadataPublished 2019-05-30
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    The data in this table is sourced from UniChem at EBI.