Dataset

N-Acetyl mesalazine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

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 Information

molecular Image
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

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
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MetadataPublished 2019-05-30
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    MCULE-2440788553 Mcule
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    58124 Brenda
    36656 Brenda
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    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.