Dataset

Ctrinin hydrate

This MassBank record with Accession MSBNK-AAFC-AC000844 contains the MS2 mass spectrum of Ctrinin hydrate with the InChIkey MBTAFMZUDOUGPS-CGKQSRJASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
SMILES C[C@@H]1[C@H](O[C@@H](C2=C1C(=C(C(=C2O)C(=O)O)O)C)O)C
InChI Key MBTAFMZUDOUGPS-CGKQSRJASA-N
Molecular Formula C13H16O6
Exact Mass 268.095 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-AC000844
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:25:09.078298
MetadataModified 2024-01-11T09:25:09.236705
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
190886 PubChem
J595.876H Nikkaji
DTXSID80166299 EPA CompTox Dashboard
80018018 NMRShiftDB
157643-56-6 ACToR
The data in this table is sourced from UniChem at EBI.