GNPS Library Spectrum CCMSLIB00005722033

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005722033
Compound NameNCGC00380758-01!(2S,3R,10R,13R,14S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000848325]
PIPieter Dorrestein
Data Collectorlfnothias/robinschmid
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityBronze Spectrum
SmilesCC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17?,19?,21+,22-,23?,24+,25+,26+,27+,28+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00005722033
Precursor M/Z443.316
Exact Mass478.329
Charge1
Adduct[M-2H2O+H]+
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00380758-01
(2S,3R,10R,13R,14S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000848325]
Pieter Dorrestein[M-2H2O+H]+lfnothias/robinschmid443.316mpanitchpakdiN/A2020-04-29 15:19:41.0

Spectrum ID Ratings