Dataset

beta-Lapachone

This MassBank record with Accession MSBNK-Fiocruz-FIO00325 contains the MS2 mass spectrum of beta-Lapachone with the InChIkey QZPQTZZNNJUOLS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
SMILES	CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
InChI Key	QZPQTZZNNJUOLS-UHFFFAOYSA-N
Molecular Formula	C15H14O3
Exact Mass	242.094 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-FIO00325
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:36:41.671357
MetadataModified	2024-01-11T16:36:41.852007
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C10367	KEGG Ligand
CHEMBL15192	ChEMBL
ARQ-501	clinicaltrials
LAPACHONE	clinicaltrials
MB-12066	clinicaltrials
HY-13555	MedChemExpress
81348	BindingDB
ZINC000001531790	ZINC
J16.003B	Nikkaji
HMDB0249138	Human Metabolome Database
KEMBAG	CCDC
DTXSID90197019	EPA CompTox Dashboard
3885	PubChem
60015850	NMRShiftDB
PD001057	ProbesDrugs
BETA LAPACHONE	clinicaltrials
15196477	PubChem: Thomson Pharma
4707-32-8	ACToR
500587-45-1	ACToR
SCHEMBL107042	SureChEMBL
6N4FA2QQ6A	FDA SRS
CB1771280	ChemicalBook
MTBLC10429	Metabolights
DB11948	DrugBank
10429	ChEBI
555950	eMolecules
The data in this table is sourced from UniChem at EBI.