Dataset

HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000156 contains the MS2 mass spectrum of HT-2 Toxin with the InChIkey PNKLMTPXERFKEN-MLXHEQMXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
SMILES CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
InChI Key PNKLMTPXERFKEN-MLXHEQMXSA-N
Molecular Formula C22H32O8
Exact Mass 424.210 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-AC000156
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HY-N6729 MedChemExpress
    NC6C26RM46 FDA SRS
    MTBLC138861 Metabolights
    138861 ChEBI
    MCULE-6927223623 Mcule
    J125.923G Nikkaji
    ZINC000004081734 ZINC
    10093830 PubChem
    CHEMBL440357 ChEMBL
    DTXSID60891810 EPA CompTox Dashboard
    60027853 NMRShiftDB
    15081158 PubChem: Thomson Pharma
    PD044077 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.