GNPS Library Spectrum CCMSLIB00005719449

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005719449
Compound NameBarbatic acid
PIJean-Luc WOLFENDER Pierre-Marie ALLARD
Data CollectorDamien OLIVIER
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityBronze Spectrum
SmilesCc1cc(OC(=O)c2c(O)c(C)c(OC)cc2C)c(C)c(O)c1C(=O)O
InChI"InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:LDB_NEGATIVE:accession:CCMSLIB00005719449
Precursor M/Z741.216
Exact Mass360.121
Charge1
Adduct[2M-2H+Na]
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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1CommentBarbatic acidJean-Luc WOLFENDER Pierre-Marie ALLARD[2M-2H+Na]Damien OLIVIER741.216mpanitchpakdiN/A2020-03-23 11:18:23.0

Spectrum ID Ratings