Dataset

alpha-Lapachone

This MassBank record with Accession MSBNK-Fiocruz-FIO00321 contains the MS2 mass spectrum of alpha-Lapachone with the InChIkey PJWHOPKRRBUSDH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
SMILES CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
InChI Key PJWHOPKRRBUSDH-UHFFFAOYSA-N
Molecular Formula C15H14O3
Exact Mass 242.094 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00321
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:41:35.364122
MetadataModified 2024-01-11T16:41:35.581423
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14319 Brenda
118712 Brenda
CB7637889 ChemicalBook
24810 BindingDB
ZINC000001628348 ZINC
DTXSID00197020 EPA CompTox Dashboard
VPE3AOX9QV FDA SRS
J16.002D Nikkaji
WOMWIF CCDC
72732 PubChem
60075755 NMRShiftDB
PD001058 ProbesDrugs
15440353 PubChem: Thomson Pharma
4707-33-9 ACToR
SCHEMBL102553 SureChEMBL
182892 ChEBI
CHEMBL441441 ChEMBL
The data in this table is sourced from UniChem at EBI.