Dataset

trans-2-Hexenoic acid; LC-ESI-QTOF; MS2; 70 V

This MassBank record with Accession MSBNK-BAFG-CSL2311091822 contains the MS2 mass spectrum of trans-2-Hexenoic acid with the InChIkey NIONDZDPPYHYKY-SNAWJCMRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
SMILES CCC/C=C/C(O)=O
InChI Key NIONDZDPPYHYKY-SNAWJCMRSA-N
Molecular Formula C6H10O2
Exact Mass 114.068 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311091822
Version
Author
Maintainer
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MetadataPublished 2023-11-09
Related Molecule
  • (E)-hex-2-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL23614 SureChEMBL
    20200608 NMRShiftDB
    CHEMBL2252747 ChEMBL
    1191-04-4 ACToR
    5282707 PubChem
    13419-69-7 ACToR
    1289-40-3 ACToR
    VQ24908VRU FDA SRS
    15321219 PubChem: Thomson Pharma
    ZINC000001850698 ZINC
    HMDB0010719 Human Metabolome Database
    87721 ChEBI
    MTBLC87721 Metabolights
    J98.002A Nikkaji
    137370 Brenda
    J21.741G Nikkaji
    174902 Brenda
    49460 Brenda
    GUHZEQ CCDC
    LMFA01030008 LipidMaps
    174960 Brenda
    CB1151417 ChemicalBook
    DTXSID60884601 EPA CompTox Dashboard
    72059 Brenda
    487177 eMolecules
    CB8151416 ChemicalBook
    The data in this table is sourced from UniChem at EBI.