Dataset

beta-Lapachone

This MassBank record with Accession MSBNK-Fiocruz-FIO00322 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-FIO00322
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:48.228789
MetadataModified	2025-02-09T13:15:47.599136
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
10429	ChEBI
MTBLC10429	Metabolights
DB11948	DrugBank
CB1771280	ChemicalBook
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
555950	eMolecules
The data in this table is sourced from UniChem at EBI.