Dataset

Enniatin A1; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000435 contains the MS2 mass spectrum of Enniatin A1 with the InChIkey OWUREPXBPJFMOK-CIRFPNLUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/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(C)C)C)C(C)C
InChI Key OWUREPXBPJFMOK-CIRFPNLUSA-N
Molecular Formula C35H61N3O9
Exact Mass 667.441 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-AC000435
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(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
    CHEBI:64652 chebi
    57339253 pubchem
    39458RI529 fdasrs
    PD017801 probes_and_drugs
    Molport-044-561-434 molport
    The data in this table is sourced from UniChem at EBI.