GNPS Library Spectrum CCMSLIB00012102186

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012102186
Compound NameSuspect related to Andrograpanin (predicted molecular formula SIRIUS: C20H28O5 / BUDDY: C20H28O5) with delta m/z 29.974 (putative explanation: Val->Glu substitution|quinone|Methyl carboxylation, other oxidation|unspecified; atomic difference: -2H,2O|-2H,2O|2O,-2H|2O,-2H) [M+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChIInChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1 + 29.974 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012102186
Precursor M/Z349.199
Exact Mass0.0
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipGNPS-SUSPECTLIST
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentSuspect related to Andrograpanin (predicted molecular formula SIRIUS: C20H28O5 / BUDDY: C20H28O5) with delta m/z 29.974 (putative explanation: Val->Glu substitution|quinone|Methyl carboxylation, other oxidation|unspecified; atomic difference: -2H,2O|-2H,2O|2O,-2H|2O,-2H) [M+H]+Pieter Dorrestein[M+H]+Wout Bittremieux349.199jzemlinN/A2023-11-17 08:44:34.0

Spectrum ID Ratings