GNPS Library Spectrum CCMSLIB00012097019

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012097019
Compound NameSuspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H34O3 / BUDDY: C18H34O3) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H2O+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChIInChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) - 2.016 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012097019
Precursor M/Z281.248
Exact Mass0.0
Charge1
Adduct[M-H2O+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 3-Hydroxyoctadecanoic acid (predicted molecular formula SIRIUS: C18H34O3 / BUDDY: C18H34O3) with delta m/z -2.016 (putative explanation: 2-amino-3-oxo-butanoic_acid|Intact disulfide bridge|Val->Pro substitution; atomic difference: -2H|-2H|-2H) [M-H2O+H]+Pieter Dorrestein[M-H2O+H]+Wout Bittremieux281.248jzemlinN/A2023-11-17 08:44:34.0

Spectrum ID Ratings