Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000447 contains the MS2 mass spectrum of Enniatin A with the InChIkey TWHBYJSVDCWICV-BHZTXFQCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
InChI Key TWHBYJSVDCWICV-BHZTXFQCSA-N
Molecular Formula C36H63N3O9
Exact Mass 681.456 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-AC000447
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-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
    59877B2B5T FDA SRS
    64651 ChEBI
    70012928 NMRShiftDB
    PD017802 ProbesDrugs
    ZINC000026977193 ZINC
    MTBLC64651 Metabolights
    CHEMBL5421083 ChEMBL
    57339252 PubChem
    The data in this table is sourced from UniChem at EBI.