Dataset

7,8-Dihydroxy calonectrin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M-H2O+H]+

This MassBank record with Accession MSBNK-AAFC-AC000403 contains the MS2 mass spectrum of 7,8-Dihydroxy calonectrin with the InChIkey JSKXQQKSUOVSKS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3
SMILES CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)COC(=O)C
InChI Key JSKXQQKSUOVSKS-UHFFFAOYSA-N
Molecular Formula C19H26O8
Exact Mass 382.163 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-AC000403
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    557474 PubChem
    169114 ChEBI
    HMDB0038916 Human Metabolome Database
    15351178 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.