Dataset

N-Acetyl mesalazine

This MassBank record with Accession MSBNK-Athens_Univ-AU272501 contains the MS2 mass spectrum of N-Acetyl mesalazine with the InChIkey GEFDRROBUCULOD-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)
SMILES	CC(=O)NC1=CC=C(O)C(=C1)C(O)=O
InChI Key	GEFDRROBUCULOD-UHFFFAOYSA-N
Molecular Formula	C9H9NO4
Exact Mass	195.053 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU272501
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T08:52:06.875672
MetadataModified	2025-02-08T19:04:20.679428
MetadataPublished	2019-05-30
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-2440788553	Mcule
65512	PubChem
58124	Brenda
36656	Brenda
58123	Brenda
J62.062I	Nikkaji
VAXYOK	CCDC
89810	ChEBI
ZINC000000164358	ZINC
DTXSID80199002	EPA CompTox Dashboard
CHEMBL3410756	ChEMBL
HMDB0060602	Human Metabolome Database
CB2118749	ChemicalBook
9H126Z3PF5	FDA SRS
PD117462	ProbesDrugs
50538	Brenda
CB42502986	ChemicalBook
1223041	eMolecules
SCHEMBL170522	SureChEMBL
15042480	PubChem: Thomson Pharma
51-59-2	ACToR
The data in this table is sourced from UniChem at EBI.