GNPS Library Spectrum CCMSLIB00013567897

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567897
Compound NamePD162806 (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
SmilesCC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccncc2)c1
InChI"InChI=1S/C17H17ClN2OS/c1-12(2)7-10-21-16-11-14(3-4-15(16)18)20-17(22)13-5-8-19-9-6-13/h3-9,11H,10H2,1-2H3,(H,20,22)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567897
Precursor M/Z331.068
Exact Mass332.075
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 Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentPD162806 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao331.068jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings