Dataset

Enniatin A1; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000438 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-AC000438
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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
    64652 ChEBI
    PD017801 ProbesDrugs
    70012336 NMRShiftDB
    39458RI529 FDA SRS
    57339253 PubChem
    DTXSID50891864 EPA CompTox Dashboard
    J497.182E Nikkaji
    MTBLC64652 Metabolights
    ZINC000087528960 ZINC
    The data in this table is sourced from UniChem at EBI.