Dataset

alpha-Lapachone

This MassBank record with Accession MSBNK-Fiocruz-FIO00320 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-FIO00320
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:34.414340
MetadataModified 2024-01-11T16:37:34.618674
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14319 Brenda
CB7637889 ChemicalBook
118712 Brenda
4707-33-9 ACToR
SCHEMBL102553 SureChEMBL
15440353 PubChem: Thomson Pharma
60075755 NMRShiftDB
PD001058 ProbesDrugs
182892 ChEBI
72732 PubChem
CHEMBL441441 ChEMBL
J16.002D Nikkaji
DTXSID00197020 EPA CompTox Dashboard
24810 BindingDB
WOMWIF CCDC
ZINC000001628348 ZINC
VPE3AOX9QV FDA SRS
The data in this table is sourced from UniChem at EBI.