GNPS Library Spectrum CCMSLIB00000845125

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845125
Compound NameNCGC00347746-02!1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesOCC1OC(OC2OC=C(C3CC(O)C(=C)C23)C(O)=O)C(OC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C1O
InChIInChI=1S/C25H28O12/c1-11-16(28)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(21(31)20(30)17(9-26)35-25)36-18(29)7-4-12-2-5-13(27)6-3-12/h2-7,10,14,16-17,19-22,24-28,30-31H,1,8-9H2,(H,32,33)/b7-4+
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845125
Precursor M/Z565.156
Exact Mass520.158
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
NCGC00347746-02
1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Jadhav/DorresteinM+FA-Hlfnothias565.156mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings