Dataset

Methyl salicylate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU501405 contains the MS2 mass spectrum of Methyl salicylate with the InChIkey OSWPMRLSEDHDFF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
SMILES COC(=O)C1=CC=CC=C1O
InChI Key OSWPMRLSEDHDFF-UHFFFAOYSA-N
Molecular Formula C8H8O3
Exact Mass 152.047 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-AU501405
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MetadataPublished 2021-04-20
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    Data-Source Molecule ID Data-Source
    CHEMBL108545 ChEMBL
    C12305 KEGG Ligand
    2431 Guide to Pharmacology
    METHYL SALICYLATE DailyMed
    THERA-GESIC rxnorm
    METHYL SALICYLATE rxnorm
    CB92474402 ChemicalBook
    METHYL SALICYLATE clinicaltrials
    PIWWAX CCDC
    DTXSID5025659 EPA CompTox Dashboard
    4245 DrugCentral
    ZINC000000000490 ZINC
    J2.915G Nikkaji
    HY-Y0189 MedChemExpress
    31832 ChEBI
    PD013472 ProbesDrugs
    LAV5U5022Y FDA SRS
    SCHEMBL5312 SureChEMBL
    15146875 PubChem: Thomson Pharma
    4133 PubChem
    119-36-8 ACToR
    530441 eMolecules
    119108 Brenda
    MTBLC31832 Metabolights
    methyl salicylate DailyMed
    CB8491046 ChemicalBook
    CB4336703 ChemicalBook
    31832 Rhea
    DB09543 DrugBank
    14254 Brenda
    HMDB0034172 Human Metabolome Database
    MCULE-5398249325 Mcule
    20041130 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.