GNPS Library Spectrum CCMSLIB00013567890

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567890
Compound NamePD162983 (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
SmilesCOC(=O)C1Cc2c(ccc(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)c2)O1
InChI"InChI=1S/C18H16ClNO6S/c1-25-18(22)17-9-12-8-11(2-7-16(12)26-17)15(21)10-20-27(23,24)14-5-3-13(19)4-6-14/h2-8,17,20H,9-10H2,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567890
Precursor M/Z408.031
Exact Mass409.039
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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1CommentPD162983 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao408.031jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings