Dataset

5-Methoxysalicylic acid

This MassBank record with Accession MSBNK-BS-BS003116 contains the MS mass spectrum of 5-Methoxysalicylic acid with the InChIkey IZZIWIAOVZOBLF-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
SMILES C(OC1=C(C(=C(C(=C1[H])[H])O[H])C(=O)O[H])[H])([H])([H])[H]
InChI Key IZZIWIAOVZOBLF-UHFFFAOYSA-N
Molecular Formula C8H8O4
Exact Mass 168.042 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003116
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:42.769490
MetadataModified 2024-01-11T12:34:42.925992
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
482159 eMolecules
CHEMBL452949 ChEMBL
ZINC000000157039 ZINC
228970 Brenda
MTBLC89830 Metabolights
DTXSID0062551 EPA CompTox Dashboard
89830 ChEBI
HY-W007856 MedChemExpress
CB1466366 ChemicalBook
HMDB0001868 Human Metabolome Database
91934 Brenda
74501 Brenda
MCULE-9834304679 Mcule
VAXZUR CCDC
J26.970K Nikkaji
20039582 NMRShiftDB
75787 PubChem
PD123981 ProbesDrugs
14748135 PubChem: Thomson Pharma
SCHEMBL128781 SureChEMBL
2612-02-4 ACToR
The data in this table is sourced from UniChem at EBI.