Dataset

Enniatin B1; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000469 contains the MS2 mass spectrum of Enniatin B1 with the InChIkey UQCSETXJXJTMKO-UMURLBKASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
SMILES CC[C@H](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 UQCSETXJXJTMKO-UMURLBKASA-N
Molecular Formula C34H59N3O9
Exact Mass 653.425 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-AC000469
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(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
    J497.183C Nikkaji
    HY-N3807 MedChemExpress
    CB12079102 ChemicalBook
    CHEMBL446318 ChEMBL
    DTXSID70891861 EPA CompTox Dashboard
    ZINC000049823175 ZINC
    11262300 PubChem
    70007143 NMRShiftDB
    16347740 PubChem: Thomson Pharma
    I1MZD05X9S FDA SRS
    PD017869 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.