Dataset

Estrone

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00996 contains the MS2 mass spectrum of Estrone with the InChIkey DNXHEGUUPJUMQT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
SMILES CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
InChI Key DNXHEGUUPJUMQT-UHFFFAOYSA-N
Molecular Formula C18H22O2
Exact Mass 270.162 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00996
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:05.721495
MetadataModified 2024-01-11T22:28:05.882338
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
698 PubChem
PD055329 ProbesDrugs
SCHEMBL157262 SureChEMBL
53-16-7 ACToR
LSM-6399 LINCS
ESTRON CCDC
95131 ChEBI
CHEMBL756 ChEMBL
1095996 eMolecules
The data in this table is sourced from UniChem at EBI.