Dataset

Austin

This MassBank record with Accession MSBNK-AAFC-AC000830 contains the MS2 mass spectrum of Austin with the InChIkey DEMDOYQPCDXCEB-WLEVADLXSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
SMILES C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O
InChI Key DEMDOYQPCDXCEB-WLEVADLXSA-N
Molecular Formula C27H32O9
Exact Mass 500.205 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-AC000830
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:11.931612
MetadataModified 2024-01-11T09:24:12.100703
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
TTT25XE98E FDA SRS
ZINC000031160796 ZINC
DTXSID00893994 EPA CompTox Dashboard
38353601 PubChem
70010225 NMRShiftDB
J152.187J Nikkaji
AUSTIN CCDC
The data in this table is sourced from UniChem at EBI.