Dataset

Hydrocotarnine

This MassBank record with Accession MSBNK-RIKEN-PR300978 contains the MS2 mass spectrum of Hydrocotarnine with the InChIkey XXANNZJIZQTCBP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
SMILES COC1=C2CN(C)CCC2=CC2=C1OCO2
InChI Key XXANNZJIZQTCBP-UHFFFAOYSA-N
Molecular Formula C12H15NO3
Exact Mass 221.256 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-RIKEN-PR300978
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:06.317082
MetadataModified 2024-01-11T20:39:06.486961
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1606295 ChEMBL
1935861 eMolecules
MCULE-5345347233 Mcule
J6.709A Nikkaji
3646 PubChem
70073816 NMRShiftDB
PD014496 ProbesDrugs
G22L6JNE61 FDA SRS
LSM-2830 LINCS
SCHEMBL680035 SureChEMBL
61566-34-5 ACToR
92664 ChEBI
ZINC000000402960 ZINC
DTXSID60203535 EPA CompTox Dashboard
15172156 PubChem: Thomson Pharma
HMDB0033701 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.