Dataset

Isohumulone

This MassBank record with Accession MSBNK-BS-BS003208 contains the MS mass spectrum of Isohumulone with the InChIkey QARXXMMQVDCYGZ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
SMILES C(C(C([H])([H])[H])(C(C(=O)C1=C(C(C(C1=O)(C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])(C(=O)C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])O[H])O[H])([H])[H])[H])([H])([H])[H]
InChI Key QARXXMMQVDCYGZ-UHFFFAOYSA-N
Molecular Formula C21H30O5
Exact Mass 362.209 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003208
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:41:01.517937
MetadataModified 2024-01-11T12:41:01.666189
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HMDB0030026 Human Metabolome Database
CB2910220 ChemicalBook
J130.680D Nikkaji
SCHEMBL316229 SureChEMBL
80019671 NMRShiftDB
25522-96-7 ACToR
197058 ChEBI
16220870 PubChem: Thomson Pharma
93090 PubChem
The data in this table is sourced from UniChem at EBI.