GNPS Library Spectrum CCMSLIB00005722933

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005722933
Compound NameNCGC00385164-01!5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one [IIN-based: Match]
PIPieter Dorrestein
Data Collectorlfnothias/robinschmid
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityBronze Spectrum
SmilesCOC1=CC(=CC(OC)=C1OC)C2C3C(COC3=O)C(OC4OC(CO)C(O)C(O)C4O)C5=CC6=C(OCO6)C=C25
InChIInChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00005722933
Precursor M/Z594.218
Exact Mass576.184
Charge1
Adduct[M+NH4]+
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
NCGC00385164-01
5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one [IIN-based: Match]
Pieter Dorrestein[M+NH4]+lfnothias/robinschmid594.218mpanitchpakdiN/A2020-04-29 15:19:41.0

Spectrum ID Ratings