Dataset

5-Methoxysalicylic acid

This MassBank record with Accession MSBNK-BS-BS003118 contains the MS2 mass spectrum of 5-Methoxysalicylic acid with the InChIkey IZZIWIAOVZOBLF-UHFFFAOYSA-N.

Chemical Info

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

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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-BS003118
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:02.927330
MetadataModified	2024-01-11T12:34:03.119612
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.