GNPS Library Spectrum CCMSLIB00000845147

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845147
Compound NameNCGC00169275-02!5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCCC(C)C(O)C(C)(O)\C=C\C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1
InChIInChI=1S/C19H25ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-10,15-16,21-22,24-25H,5H2,1-4H3/b7-6+
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845147
Precursor M/Z429.132
Exact Mass384.134
Charge1
AdductM+FA-H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modenegative
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00169275-02
5-chloro-3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one
Jadhav/DorresteinM+FA-Hlfnothias429.132mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings