Dataset

Trichodermamide A; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000839 contains the MS2 mass spectrum of Trichodermamide A with the InChIkey ZQOKLOPATOTAEE-OVCSSCHWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H20N2O9/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)14(24)6-4-12(23)17(20)31-22-11/h3-7,12,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t12-,14-,17+,20+/m1/s1
SMILES COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O)OC
InChI Key ZQOKLOPATOTAEE-OVCSSCHWSA-N
Molecular Formula C20H20N2O9
Exact Mass 432.117 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-AC000839
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70049618 NMRShiftDB
    16040517 PubChem: Thomson Pharma
    188558 ChEBI
    10982906 PubChem
    ZINC000014770017 ZINC
    DTXSID40894001 EPA CompTox Dashboard
    CHEMBL477717 ChEMBL
    DORBES CCDC
    J1.890.380F Nikkaji
    The data in this table is sourced from UniChem at EBI.