Dataset

Beauvericin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00693 contains the MS2 mass spectrum of Beauvericin with the InChIkey GYSCAQFHASJXRS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3
SMILES O(C(C(C)C)4)C(C(N(C)C(=O)C(OC(C(N(C)C(=O)C(OC(C(N(C)C(=O)4)Cc(c3)cccc3)=O)C(C)C)Cc(c2)cccc2)=O)C(C)C)Cc(c1)cccc1)=O
InChI Key GYSCAQFHASJXRS-UHFFFAOYSA-N
Molecular Formula C45H57N3O9
Exact Mass 783.409 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00693
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MetadataPublished 2016-01-19
Related Molecule
  • 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J3.537.719K Nikkaji
    SCHEMBL6452789 SureChEMBL
    26048-05-5 ACToR
    70006443 NMRShiftDB
    PD066143 ProbesDrugs
    CHEMBL1977672 ChEMBL
    535360 eMolecules
    C11590 KEGG Ligand
    BEAUBP CCDC
    HMDB0248918 Human Metabolome Database
    105014 PubChem
    The data in this table is sourced from UniChem at EBI.