Dataset

HT-2 Toxin

This MassBank record with Accession MSBNK-AAFC-AC000150 contains the MS2 mass spectrum of HT-2 Toxin with the InChIkey PNKLMTPXERFKEN-MLXHEQMXSA-N.

Chemical Info

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-AC000150
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:52.570685
MetadataModified 2024-01-11T09:22:52.714170
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL440357 ChEMBL
60027853 NMRShiftDB
15081158 PubChem: Thomson Pharma
PD044077 ProbesDrugs
J125.923G Nikkaji
138861 ChEBI
MCULE-6927223623 Mcule
HY-N6729 MedChemExpress
NC6C26RM46 FDA SRS
MTBLC138861 Metabolights
ZINC000004081734 ZINC
10093830 PubChem
DTXSID60891810 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.