Dataset

2-Tolualdehyde; ESI-QTOF; MS2; CE: 20; [M+H]+

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT001030 contains the MS2 mass spectrum of 2-Tolualdehyde with the InChIkey BTFQKIATRPGRBS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
SMILES CC1C=CC=CC=1C=O
InChI Key BTFQKIATRPGRBS-UHFFFAOYSA-N
Molecular Formula C8H8O
Exact Mass 120.058 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-EPA-ENTACT_AGILENT001030
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MetadataPublished 2023-09-19
Related Molecule
  • 2-methylbenzaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    27434 ChEBI
    CHEMBL1487138 ChEMBL
    C07214 KEGG Ligand
    10024887 NMRShiftDB
    DTXSID1022051 EPA CompTox Dashboard
    85648 BindingDB
    J6.680J Nikkaji
    HY-Y0442 MedChemExpress
    10722 PubChem
    PD158442 ProbesDrugs
    Q7E5H6W6BG FDA SRS
    14818158 PubChem: Thomson Pharma
    SCHEMBL58273 SureChEMBL
    529-20-4 ACToR
    479244 eMolecules
    MCULE-2830937302 Mcule
    CB8394583 ChemicalBook
    ZINC000000896726 ZINC
    HMDB0029636 Human Metabolome Database
    24508 Brenda
    61232 Brenda
    3593 Brenda
    152473 Brenda
    55804 Brenda
    13209 Brenda
    124473 Brenda
    120832 Brenda
    MTBLC27434 Metabolights
    The data in this table is sourced from UniChem at EBI.