GNPS Library Spectrum CCMSLIB00012152640

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012152640
Compound NameSuspect related to Spectral Match to Desferrioxamine from NIST14 (predicted molecular formula SIRIUS: C26H54N12O6 / BUDDY: C36H58N2O7) with delta m/z 70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain|unspecified; atomic difference: 5C,10H|5C,10H) [M+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChIInChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34) + 70.078 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012152640
Precursor M/Z631.438
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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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentSuspect related to Spectral Match to Desferrioxamine from NIST14 (predicted molecular formula SIRIUS: C26H54N12O6 / BUDDY: C36H58N2O7) with delta m/z 70.078 (putative explanation: Labeling transglutaminase substrate on glutamine side chain|unspecified; atomic difference: 5C,10H|5C,10H) [M+H]+Pieter Dorrestein[M+H]+Wout Bittremieux631.438jzemlinN/A2023-11-17 08:44:34.0

Spectrum ID Ratings