Dataset

Tentoxin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000633 contains the MS2 mass spectrum of Tentoxin with the InChIkey SIIRBDOFKDACOK-LFXZBHHUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
SMILES C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C
InChI Key SIIRBDOFKDACOK-LFXZBHHUSA-N
Molecular Formula C22H30N4O4
Exact Mass 414.227 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-AC000633
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    TTX PDBe
    C08441 KEGG Ligand
    CB0720438 ChemicalBook
    9439 ChEBI
    15930426 PubChem: Thomson Pharma
    5281143 PubChem
    28540-82-1 ACToR
    70128570 NMRShiftDB
    FW4EQ02E0Z FDA SRS
    SCHEMBL2266662 SureChEMBL
    DTXSID70893264 EPA CompTox Dashboard
    ZINC000100230999 ZINC
    The data in this table is sourced from UniChem at EBI.