GNPS Library Spectrum CCMSLIB00012164357

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012164357
Compound NameSuspect related to cis-13-Eicosenoic acid (predicted molecular formula SIRIUS: C18H36O2 / BUDDY: C18H36O2) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7- - 26.015 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012164357
Precursor M/Z285.279
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 Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentSuspect related to cis-13-Eicosenoic acid (predicted molecular formula SIRIUS: C18H36O2 / BUDDY: C18H36O2) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M+H]+Pieter Dorrestein[M+H]+Wout Bittremieux285.279jzemlinN/A2023-11-17 08:44:34.0

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