Dataset

Ajmalicine

This MassBank record with Accession MSBNK-Fiocruz-FIO00003 contains the MS2 mass spectrum of Ajmalicine with the InChIkey GRTOGORTSDXSFK-XJTZBENFSA-N.

Chemical Info

InChI	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
SMILES	CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
InChI Key	GRTOGORTSDXSFK-XJTZBENFSA-N
Molecular Formula	C21H24N2O3
Exact Mass	352.179 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00003
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:07.260189
MetadataModified	2025-02-09T13:01:52.017966
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
441975	PubChem
60026220	NMRShiftDB
PD050912	ProbesDrugs
4QJL8OX71Z	FDA SRS
15373842	PubChem: Thomson Pharma
4373-34-6	ACToR
SCHEMBL309914	SureChEMBL
16925192	PubChem: Thomson Pharma
LSM-15373	LINCS
672997	eMolecules
29549794	eMolecules
CB7129678	ChemicalBook
MTBLC2524	Metabolights
ZINC000053147422	ZINC
50030612	BindingDB
TOYVEK	CCDC
DB15949	DrugBank
HY-N1919	MedChemExpress
AJN	PDBe
254205	Brenda
2524	ChEBI
8746	Guide to Pharmacology
J13.108C	Nikkaji
MCULE-2755269650	Mcule
AJMALICINE	rxnorm
CHEMBL123325	ChEMBL
C09024	KEGG Ligand
The data in this table is sourced from UniChem at EBI.