GNPS Library Spectrum CCMSLIB00000845143

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845143
Compound NameNCGC00380543-01![(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesO[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC3CCC(=O)C4=C(O)C=CC(O)=C34)[C@@H]1O
InChIInChI=1S/C23H24O13/c24-9-1-2-11(26)17-14(4-3-10(25)16(9)17)35-23-21(32)20(31)19(30)15(36-23)7-34-22(33)8-5-12(27)18(29)13(28)6-8/h1-2,5-6,14-15,19-21,23-24,26-32H,3-4,7H2/t14?,15-,19-,20+,21-,23-/m1/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845143
Precursor M/Z507.115
Exact Mass508.122
Charge1
AdductM-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
NCGC00380543-01
[(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Jadhav/DorresteinM-Hlfnothias507.115mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings