GNPS Library Spectrum CCMSLIB00009968958

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00009968958
Compound NameSuspect related to NCGC00178802-07!N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide (predicted molecular formula: C38H48O6) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
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) + 39.994 Da
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009968958
Precursor M/Z623.337
Exact Mass0.0
Charge1
Adduct[M+Na]+
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipPRIVATE-USER
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
Suspect related to NCGC00178802-07
N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide (predicted molecular formula: C38H48O6) with delta m/z 39.994 (putative explanation: extra OH sodium adduct|Glyoxal-derived hydroimiadazolone|S-carbamoylmethylcysteine cyclization (N-terminus)|unspecified; atomic difference: 1H,1O|2C,1O|2C,1O|2C,1O)
Pieter Dorrestein[M+Na]+Wout Bittremieux623.337mpanitchpakdiN/A2022-04-26 15:17:11.0

Spectrum ID Ratings