Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000671 contains the MS2 mass spectrum of Scleroderolide with the InChIkey MYDJDVOVZVSVIE-ZETCQYMHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H16O6/c1-6-5-8(19)15-10-9(6)16-12(18(3,4)7(2)23-16)13(20)11(10)14(21)17(22)24-15/h5,7,19-20H,1-4H3/t7-/m0/s1
SMILES C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C
InChI Key MYDJDVOVZVSVIE-ZETCQYMHSA-N
Molecular Formula C18H16O6
Exact Mass 328.095 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-AC000671
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (12S)-6,15-dihydroxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID50893262 EPA CompTox Dashboard
    ZINC000014693083 ZINC
    13786694 PubChem
    J985.345F Nikkaji
    70012525 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.