Dataset

m-Anisic-acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00524 contains the MS2 mass spectrum of m-Anisic-acid with the InChIkey XHQZJYCNDZAGLW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
SMILES COc(c1)cc(cc1)C(O)=O
InChI Key XHQZJYCNDZAGLW-UHFFFAOYSA-N
Molecular Formula C8H8O3
Exact Mass 152.047 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-FIO00524
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:13.531369
MetadataModified 2024-01-11T16:35:13.754351
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
11461 PubChem
PD099440 ProbesDrugs
OVM PDBe
MTBLC88458 Metabolights
15486754 PubChem: Thomson Pharma
586-38-9 ACToR
SCHEMBL63427 SureChEMBL
E2I36FH6QZ FDA SRS
153715 Brenda
21627 Brenda
HMDB0032606 Human Metabolome Database
CB2718147 ChemicalBook
137255 Brenda
104847 Brenda
10008785 NMRShiftDB
MCULE-2205929978 Mcule
479324 eMolecules
CHEMBL22425 ChEMBL
HY-Y0760 MedChemExpress
88458 ChEBI
DTXSID2060410 EPA CompTox Dashboard
50405321 BindingDB
J6.737G Nikkaji
EFINEO CCDC
ZINC000000120430 ZINC
The data in this table is sourced from UniChem at EBI.