GNPS Library Spectrum CCMSLIB00000848595

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000848595
Compound NameNCGC00347824-02!6-[(2E,6E)-4,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-2,6-dien-2-yl]-4-methoxy-5-methylpyran-2-one
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCOC1=CC(=O)OC(\C(C)=C\C(C)(O)C(O)C(\C)=C\C2(C)OC(C)C3(C)OC23)=C1C
InChIInChI=1S/C23H32O7/c1-12(18-14(3)16(27-8)9-17(24)28-18)10-21(5,26)19(25)13(2)11-22(6)20-23(7,30-20)15(4)29-22/h9-11,15,19-20,25-26H,1-8H3/b12-10+,13-11+
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000848595
Precursor M/Z438.249
Exact Mass420.215
Charge1
AdductM+NH4
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modepositive
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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
NCGC00347824-02
6-[(2E,6E)-4,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-2,6-dien-2-yl]-4-methoxy-5-methylpyran-2-one
Jadhav/DorresteinM+NH4lfnothias438.249mwang87n/a2017-01-30 15:16:07.0

Spectrum ID Ratings