Dataset

Canthaxanthine, 4,4'-dioxo-beta-carotene, 4,4'-Diketo-.beta.-carotine, Canthaxanthin, beta,beta'-Carotin-4,4'-dione, Roxanthin, Carophyll Red, Orobronze

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS065305 contains the MS2 mass spectrum of Canthaxanthine, 4,4'-dioxo-beta-carotene, 4,4'-Diketo-.beta.-carotine, Canthaxanthin, beta,beta'-Carotin-4,4'-dione, Roxanthin, Carophyll Red, Orobronze with the InChIkey FDSDTBUPSURDBL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3
SMILES	CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
InChI Key	FDSDTBUPSURDBL-UHFFFAOYSA-N
Molecular Formula	C40H52O2
Exact Mass	564.854 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS065305
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:16:15.703649
MetadataModified	2025-02-09T19:06:00.538212
MetadataPublished	2009-02-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
4656	Brenda
181204	ChEBI
PD029262	ProbesDrugs
10580	PubChem
The data in this table is sourced from UniChem at EBI.