Dataset

4',5-bisdeoxy-dothistromin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000921 contains the MS2 mass spectrum of 4',5-bisdeoxy-dothistromin with the InChIkey MFMARNFPIVNIHS-QZTJIDSGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1
SMILES OC1=C(C(C2=C(O)C=CC=C2C3=O)=O)C3=CC(O4)=C1[C@@]5(O)[C@@H]4OCC5
InChI Key MFMARNFPIVNIHS-QZTJIDSGSA-N
Molecular Formula C18H12O7
Exact Mass 340.058 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-AC000921
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (4R,8R)-2,4,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70073935 NMRShiftDB
    DTXSID20894049 EPA CompTox Dashboard
    137628450 PubChem
    ZINC000015147620 ZINC
    The data in this table is sourced from UniChem at EBI.