GNPS Library Spectrum CCMSLIB00005719727

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005719727
Compound NameEmodin
PIJean-Luc WOLFENDER Pierre-Marie ALLARD
Data CollectorDamien OLIVIER
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityBronze Spectrum
SmilesCc1cc(O)c2c(C(=O)c3cc(O)cc(O)c3C2=O)c1
InChI"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:LDB_NEGATIVE:accession:CCMSLIB00005719727
Precursor M/Z539.098
Exact Mass270.053
Charge1
Adduct[2M-H]
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipLDB_NEGATIVE
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentEmodinJean-Luc WOLFENDER Pierre-Marie ALLARD[2M-H]Damien OLIVIER539.098mpanitchpakdiN/A2020-03-23 11:18:23.0

Spectrum ID Ratings