GNPS Library Spectrum CCMSLIB00000845012

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845012
Compound NameNCGC00380169-01!4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisorlixu556
Library QualityGold Spectrum
SmilesCC(O)(C(O)COC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O
InChIInChI=1S/C14H16O8/c1-14(21,13(19)20)11(17)7-22-12(18)5-3-8-2-4-9(15)10(16)6-8/h2-6,11,15-17,21H,7H2,1H3,(H,19,20)/b5-3+
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000845012
Precursor M/Z313.092
Exact Mass312.085
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Keynull-null-null-null
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00380169-01
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid
Jadhav/DorresteinM+Hlfnothias313.092lixu556n/a2022-10-24 05:14:02.0
2Comment
NCGC00380169-01
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid
Jadhav/DorresteinM+Hlfnothias313.092mwang87n/a2017-01-30 15:16:07.0

Spectrum ID Ratings