Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000239 contains the MS2 mass spectrum of T-2 Toxin with the InChIkey BXFOFFBJRFZBQZ-QYWOHJEZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/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)OC(=O)C)C)COC(=O)C
InChI Key BXFOFFBJRFZBQZ-QYWOHJEZSA-N
Molecular Formula C24H34O9
Exact Mass 466.220 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-AC000239
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-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
    CHEMBL152423 ChEMBL
    DTXSID6021298 EPA CompTox Dashboard
    J3.789C Nikkaji
    MTBLC9381 Metabolights
    9381 ChEBI
    DUTJIL CCDC
    CB6469458 ChemicalBook
    138832 Brenda
    ZINC000016052538 ZINC
    594898 eMolecules
    5284461 PubChem
    70053623 NMRShiftDB
    21259-20-1 ACToR
    I3FL5NM3MO FDA SRS
    SCHEMBL7536392 SureChEMBL
    PD020005 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.