Dataset

Beauvericin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000582 contains the MS2 mass spectrum of Beauvericin with the InChIkey GYSCAQFHASJXRS-FFCOJMSVSA-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/t34-,35-,36-,37+,38+,39+/m0/s1
SMILES CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
InChI Key GYSCAQFHASJXRS-FFCOJMSVSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000582
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R)-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
    3007984 PubChem
    PD020079 ProbesDrugs
    80005001 NMRShiftDB
    SCHEMBL29355 SureChEMBL
    DTXSID00891834 EPA CompTox Dashboard
    ZINC000087496145 ZINC
    CHEMBL249052 ChEMBL
    MTBLC3000 Metabolights
    3000 Rhea
    QIJJAX CCDC
    J21.174E Nikkaji
    26S048LS2R FDA SRS
    HY-N6739 MedChemExpress
    3000 ChEBI
    The data in this table is sourced from UniChem at EBI.