Dataset

9-Nitro-20(S)-camptothecin

This MassBank record with Accession MSBNK-RIKEN-PR301308 contains the MS2 mass spectrum of 9-Nitro-20(S)-camptothecin with the InChIkey VHXNKPBCCMUMSW-FQEVSTJZSA-N.

Chemical Info

InChI	InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
SMILES	CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O
InChI Key	VHXNKPBCCMUMSW-FQEVSTJZSA-N
Molecular Formula	C20H15N3O6
Exact Mass	393.355 g/mol

Data and Resources

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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-PR301308
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:44:03.581621
MetadataModified	2024-01-11T20:44:03.791589
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL77305	ChEMBL
12015077	PubChem: Drugs of the Future
30512635	eMolecules
29542673	eMolecules
472335	PubChem
PD072689	ProbesDrugs
14780873	PubChem: Thomson Pharma
91421-42-0	ACToR
14927821	PubChem: Thomson Pharma
H19C446XXB	FDA SRS
SCHEMBL8640	SureChEMBL
DTXSID7046752	EPA CompTox Dashboard
RFS 2000	clinicaltrials
90225	ChEBI
RFS2000	clinicaltrials
RUBITECAN	clinicaltrials
RFS-2000	clinicaltrials
50248354	BindingDB
2411	DrugCentral
ZINC000003827362	ZINC
HY-13744	MedChemExpress
CB0270140	ChemicalBook
CB9270138	ChemicalBook
DB06159	DrugBank
The data in this table is sourced from UniChem at EBI.