Dataset

Isomarticin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000161 contains the MS2 mass spectrum of Isomarticin with the InChIkey HNMWDXUKPJZOQD-XPBDJYBLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H16O9/c1-18-5-6-11(8(26-18)4-10(27-18)17(23)24)16(22)12-7(19)3-9(25-2)15(21)13(12)14(6)20/h3,8,10,20,22H,4-5H2,1-2H3,(H,23,24)/t8?,10-,18?/m1/s1
SMILES CC12CC3=C(C4=C(C(=O)C=C(C4=O)OC)C(=C3C(O1)C[C@@H](O2)C(=O)O)O)O
InChI Key HNMWDXUKPJZOQD-XPBDJYBLSA-N
Molecular Formula C18H16O9
Exact Mass 376.079 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-AC000161
Version
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (15R)-3,10-dihydroxy-7-methoxy-13-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,6,9-tetraene-15-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    3084308 PubChem
    DTXSID20891811 EPA CompTox Dashboard
    19196-46-4 ACToR
    The data in this table is sourced from UniChem at EBI.