GNPS Library Spectrum CCMSLIB00009945141

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00009945141
Compound NameSuspect related to Cryptoporic acid E (predicted molecular formula: C38H66N4O17) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1 + 1.979 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009945141
Precursor M/Z849.427
Exact Mass0.0
Charge1
Adduct[M-H]-
Ion SourceLC-ESI
InstrumentqTof
Ion ModeNegative
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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 Cryptoporic acid E (predicted molecular formula: C38H66N4O17) with delta m/z 1.979 (putative explanation: Val->Thr substitution|Demethylation+hydroxylation (on same or differing sites); atomic difference: -1C,-2H,1O|1O,-1C,-2H)Pieter Dorrestein[M-H]-Wout Bittremieux849.427mpanitchpakdiN/A2022-04-26 15:17:11.0

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