Dataset

Suberic acid (Not validated); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR309130 contains the MS2 mass spectrum of Suberic acid (Not validated) with the InChIkey TYFQFVWCELRYAO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
SMILES O=C(O)CCCCCCC(=O)O
InChI Key TYFQFVWCELRYAO-UHFFFAOYSA-N
Molecular Formula C8H14O4
Exact Mass 174.196 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR309130
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • octanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    9300 ChEBI
    C08278 KEGG Ligand
    OCE PDBe
    CHEMBL1162491 ChEMBL
    DTXSID8021644 EPA CompTox Dashboard
    J6.225A Nikkaji
    SUBRAC CCDC
    HY-W015300 MedChemExpress
    LMFA01170001 LipidMaps
    ZINC000001531046 ZINC
    SUBERIC ACID rxnorm
    224804 Brenda
    CB2775043 ChemicalBook
    44622 Brenda
    140818 Brenda
    HMDB0000893 Human Metabolome Database
    MTBLC9300 Metabolights
    SCHEMBL3301 SureChEMBL
    22494956 PubChem
    MCULE-1380155289 Mcule
    15147207 PubChem: Thomson Pharma
    10457 PubChem
    6U7Y4M9C1H FDA SRS
    70248-25-8 ACToR
    PD000120 ProbesDrugs
    505-48-6 ACToR
    60019740 NMRShiftDB
    68937-72-4 ACToR
    497225 eMolecules
    The data in this table is sourced from UniChem at EBI.