GNPS Library Spectrum CCMSLIB00012102189

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012102189
Compound NameSuspect related to Andrograpanin (predicted molecular formula SIRIUS: C20H32O4 / BUDDY: C20H32O4) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+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 + 18.010 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012102189
Precursor M/Z319.227
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 Andrograpanin (predicted molecular formula SIRIUS: C20H32O4 / BUDDY: C20H32O4) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M-H2O+H]+Pieter Dorrestein[M-H2O+H]+Wout Bittremieux319.227jzemlinN/A2023-11-17 08:44:34.0

Spectrum ID Ratings