Dataset

Enniatin B; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000453 contains the MS2 mass spectrum of Enniatin B with the InChIkey MIZMDSVSLSIMSC-VYLWARHZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
SMILES CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI Key MIZMDSVSLSIMSC-VYLWARHZSA-N
Molecular Formula C33H57N3O9
Exact Mass 639.409 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-AC000453
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(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
    CHEMBL469036 ChEMBL
    C15740 KEGG Ligand
    HY-N3806 MedChemExpress
    DESYIJ CCDC
    MCULE-8501294417 Mcule
    J15.478D Nikkaji
    CB1677384 ChemicalBook
    164754 PubChem
    70007145 NMRShiftDB
    PD018677 ProbesDrugs
    14863432 PubChem: Thomson Pharma
    64649 ChEBI
    917-13-5 ACToR
    H02S2TZR95 FDA SRS
    29909061 eMolecules
    DTXSID30891862 EPA CompTox Dashboard
    ZINC000049852136 ZINC
    MTBLC64649 Metabolights
    SCHEMBL20335498 SureChEMBL
    The data in this table is sourced from UniChem at EBI.