GNPS Library Spectrum CCMSLIB00013567891

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567891
Compound NamePD163251 (known structural isomers: 0; isobaric peaks in run: 0)
PIPieter Dorrestein
Data CollectorNina Zhao
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesCCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1
InChI"InChI=1S/C23H27N5O4S/c1-3-7-18-10-11-20(27-33(31,32)15-17-8-5-4-6-9-17)23(30)28(18)14-22(29)26-19-12-13-21(24)25-16(19)2/h4-6,8-13,27H,3,7,14-15H2,1-2H3,(H2,24,25)(H,26,29)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567891
Precursor M/Z468.171
Exact Mass469.178
Charge-1
Adduct[M-H]-
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipREFRAME-NEGATIVE-LIBRARY
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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1CommentPD163251 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao468.171jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings