Dataset

Redoxcitrinin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000804 contains the MS2 mass spectrum of Redoxcitrinin with the InChIkey CBUOBMSAFIYYEJ-ZCFIWIBFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H16O4/c1-6(9(4)15)11-7(2)12(16)8(3)13(17)10(11)5-14/h5-6,16-17H,1-4H3/t6-/m1/s1
SMILES Cc1c(c(c(c(c1O)C)O)C=O)[C@H](C)C(=O)C
InChI Key CBUOBMSAFIYYEJ-ZCFIWIBFSA-N
Molecular Formula C13H16O4
Exact Mass 236.105 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-AC000804
Version
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • 2,4-dihydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]benzaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000028537982 ZINC
    137628353 PubChem
    The data in this table is sourced from UniChem at EBI.