GNPS Library Spectrum CCMSLIB00013567901

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567901
Compound NamePD163287 (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)NCCc1cnccc1
InChI"InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567901
Precursor M/Z467.176
Exact Mass468.183
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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1CommentPD163287 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao467.176jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings