Dataset

Atranone B; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000918 contains the MS2 mass spectrum of Atranone B with the InChIkey BDGOANHBKYFDGC-KTGRICDKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20-,24+,25-/m0/s1
SMILES C/C1=C2[C@H]3[C@H]([C@@](C)(O)O[C@H]3/C(C)=C\C[C@H]4C(C(C)C)=C(OC)C(O[C@]4(C)CC1)=O)C(O/2)=O
InChI Key BDGOANHBKYFDGC-KTGRICDKSA-N
Molecular Formula C25H34O7
Exact Mass 446.230 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-AC000918
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1E,5R,10S,12Z,14R,16S,17R,20S)-16-hydroxy-8-methoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    137628342 pubchem
    The data in this table is sourced from UniChem at EBI.