Dataset

Citrinin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000426 contains the MS2 mass spectrum of Citrinin with the InChIkey CBGDIJWINPWWJW-IYSWYEEDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1
SMILES C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C
InChI Key CBGDIJWINPWWJW-IYSWYEEDSA-N
Molecular Formula C13H14O5
Exact Mass 250.084 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000426
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MetadataPublished 2017-07-07
Related Molecule
  • (3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J2.339.609B Nikkaji
    54680783 PubChem
    PD147937 ProbesDrugs
    60077644 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.