Dataset

Ajmalicine

This MassBank record with Accession MSBNK-Fiocruz-FIO00004 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-FIO00004
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:26.961549
MetadataModified	2024-01-11T16:41:27.127014
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J13.108C	Nikkaji
AJN	PDBe
TOYVEK	CCDC
254205	Brenda
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
MCULE-2755269650	Mcule
50030612	BindingDB
2524	ChEBI
8746	Guide to Pharmacology
HY-N1919	MedChemExpress
DB15949	DrugBank
AJMALICINE	rxnorm
ZINC000053147422	ZINC
CB7129678	ChemicalBook
MTBLC2524	Metabolights
CHEMBL123325	ChEMBL
C09024	KEGG Ligand
672997	eMolecules
29549794	eMolecules
The data in this table is sourced from UniChem at EBI.