GNPS Library Spectrum CCMSLIB00009941982

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00009941982
Compound NameSuspect related to Andrograpanin (predicted molecular formula: C22H34O3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
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 + 28.031 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009941982
Precursor M/Z347.258
Exact Mass0.0
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipPRIVATE-USER
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 Andrograpanin (predicted molecular formula: C22H34O3) with delta m/z 28.031 (putative explanation: Acetaldehyde +28|Ala->Val substitution|Cys->Met substitution|Ethylation|di-Methylation; atomic difference: 2C,4H|2C,4H|2C,4H|2C,4H|2C,4H)Pieter Dorrestein[M+H]+Wout Bittremieux347.258mpanitchpakdiN/A2022-04-26 15:17:11.0

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