Dataset

Ctrinin hydrate; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000842 contains the MS2 mass spectrum of Ctrinin hydrate with the InChIkey MBTAFMZUDOUGPS-CGKQSRJASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
SMILES C[C@@H]1[C@H](O[C@@H](C2=C1C(=C(C(=C2O)C(=O)O)O)C)O)C
InChI Key MBTAFMZUDOUGPS-CGKQSRJASA-N
Molecular Formula C13H16O6
Exact Mass 268.095 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-AC000842
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MetadataPublished 2017-07-07
Related Molecule
  • (1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    190886 pubchem
    The data in this table is sourced from UniChem at EBI.