GNPS Library Spectrum CCMSLIB00012119915

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012119915
Compound NameSuspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C30H49NO / BUDDY: C30H49NO) with delta m/z 28.991 (putative explanation: Val->Gln substitution|nitrosylation; atomic difference: -1H,1N,1O|-1H,1N,1O) [M+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChI1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ + 28.991 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012119915
Precursor M/Z440.391
Exact Mass0.0
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-SUSPECTLIST
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentSuspect related to Massbank:MSJ00148 Squalene (predicted molecular formula SIRIUS: C30H49NO / BUDDY: C30H49NO) with delta m/z 28.991 (putative explanation: Val->Gln substitution|nitrosylation; atomic difference: -1H,1N,1O|-1H,1N,1O) [M+H]+Pieter Dorrestein[M+H]+Wout Bittremieux440.391jzemlinN/A2023-11-17 08:44:34.0

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