Dataset

m-Anisic-acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00521 contains the MS2 mass spectrum of m-Anisic-acid with the InChIkey XHQZJYCNDZAGLW-UHFFFAOYSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00521
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:43:15.511292
MetadataModified	2024-01-11T16:43:15.704309
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
E2I36FH6QZ	FDA SRS
586-38-9	ACToR
SCHEMBL63427	SureChEMBL
15486754	PubChem: Thomson Pharma
MCULE-2205929978	Mcule
10008785	NMRShiftDB
J6.737G	Nikkaji
137255	Brenda
HMDB0032606	Human Metabolome Database
153715	Brenda
104847	Brenda
21627	Brenda
CB2718147	ChemicalBook
DTXSID2060410	EPA CompTox Dashboard
ZINC000000120430	ZINC
88458	ChEBI
50405321	BindingDB
HY-Y0760	MedChemExpress
EFINEO	CCDC
CHEMBL22425	ChEMBL
479324	eMolecules
The data in this table is sourced from UniChem at EBI.