GNPS Library Spectrum CCMSLIB00012117296

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012117296
Compound NameSuspect related to Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C42H85NO4) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChI1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38) + 112.125 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012117296
Precursor M/Z726.662
Exact Mass0.0
Charge1
Adduct[M-H+CH3COOH]-
Ion SourceESI
InstrumentqTof
Ion ModeNegative
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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 Massbank:LQB00401 Cer[NP] t34:0 (predicted molecular formula SIRIUS: unknown / BUDDY: C42H85NO4) with delta m/z 112.125 (putative explanation: unspecified; atomic difference: unspecified) [M-H+CH3COOH]-Pieter Dorrestein[M-H+CH3COOH]-Wout Bittremieux726.662jzemlinN/A2023-11-17 08:44:34.0

Spectrum ID Ratings