Dataset

Nivalenol

This MassBank record with Accession MSBNK-AAFC-AC000514 contains the MS2 mass spectrum of Nivalenol with the InChIkey UKOTXHQERFPCBU-XBXCNEFVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
SMILES CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
InChI Key UKOTXHQERFPCBU-XBXCNEFVSA-N
Molecular Formula C15H20O7
Exact Mass 312.121 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-AC000514
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:11.926279
MetadataModified 2024-01-11T09:23:12.141608
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5284433 PubChem
60059542 NMRShiftDB
14874328 PubChem: Thomson Pharma
23282-20-4 ACToR
PD044461 ProbesDrugs
J54.417E Nikkaji
5WOP02RM1U FDA SRS
DTXSID3021067 EPA CompTox Dashboard
ZINC000012496319 ZINC
CHEMBL509655 ChEMBL
499554 eMolecules
The data in this table is sourced from UniChem at EBI.