Dataset

Laxapur

This MassBank record with Accession MSBNK-Fiocruz-FIO00292 contains the MS2 mass spectrum of Laxapur with the InChIkey QBPFLULOKWLNNW-UHFFFAOYSA-N.

InChI	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
SMILES	Oc(c3)c(c(=O)1)c(cc3)c(=O)c(c2)c(c(O)cc2)1
InChI Key	QBPFLULOKWLNNW-UHFFFAOYSA-N
Molecular Formula	C14H8O4
Exact Mass	240.042 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00292
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:40:22.144754
MetadataModified	2024-01-11T16:40:22.326375
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
LSM-2208	LINCS
SCHEMBL83688	SureChEMBL
117-10-2	ACToR
15121902	PubChem: Thomson Pharma
Z4XE6IBF3V	FDA SRS
2950	PubChem
PD002124	ProbesDrugs
DHANQU	CCDC
30100963	NMRShiftDB
J2.905J	Nikkaji
MCULE-5800615690	Mcule
MTBLC3682	Metabolights
27107	Brenda
7508	Brenda
51583	Brenda
28096	Brenda
HMDB0029752	Human Metabolome Database
CB4173988	ChemicalBook
220864	Brenda
42878	Brenda
11316	BindingDB
ZINC000003860369	ZINC
3125	DrugCentral
DTXSID9020328	EPA CompTox Dashboard
HY-B0923	MedChemExpress
DANTHRON	rxnorm
3682	ChEBI
CHZ	PDBe
C10312	KEGG Ligand
DB04816	DrugBank
CHEMBL53418	ChEMBL
502495	eMolecules
The data in this table is sourced from UniChem at EBI.