Dataset

Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000641 contains the MS2 mass spectrum of Tenuazonic acid with the InChIkey CEIZFXOZIQNICU-XNCJUZBTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1
SMILES CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O
InChI Key CEIZFXOZIQNICU-XNCJUZBTSA-N
Molecular Formula C10H15NO3
Exact Mass 197.105 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000641
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MetadataPublished 2017-07-07
Related Molecule
  • (2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL511015 ChEMBL
    Y2J8Y1TO29 FDA SRS
    HY-N6715 MedChemExpress
    J8.138H Nikkaji
    54683011 PubChem
    CB2504890 ChemicalBook
    PD020009 ProbesDrugs
    60028292 NMRShiftDB
    594795 eMolecules
    ZINC000095671351 ZINC
    218013 Brenda
    The data in this table is sourced from UniChem at EBI.