Dataset

Musk ketone

This MassBank record with Accession MSBNK-Athens_Univ-AU245504 contains the MS2 mass spectrum of Musk ketone with the InChIkey WXCMHFPAUCOJIG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
SMILES CC(=O)C1=C(C)C(=C(C(=C1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
InChI Key WXCMHFPAUCOJIG-UHFFFAOYSA-N
Molecular Formula C14H18N2O5
Exact Mass 294.122 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-AU245504
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T10:00:00.939420
MetadataModified 2025-02-08T19:09:02.483883
MetadataPublished 2019-04-05
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1877463 ChEMBL
FANTIX CCDC
174791 ChEBI
MUSK KETONE rxnorm
DTXSID6025690 EPA CompTox Dashboard
ZINC000001294932 ZINC
MCULE-7968040131 Mcule
CB5458527 ChemicalBook
HMDB0031865 Human Metabolome Database
60992 Brenda
511262 eMolecules
6669 PubChem
PD159032 ProbesDrugs
80014482 NMRShiftDB
483V3E1L6J FDA SRS
SCHEMBL113330 SureChEMBL
81-14-1 ACToR
16134415 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.