GNPS Library Spectrum CCMSLIB00013567916

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567916
Compound NameDelmetacin (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
SmilesCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1
InChI"InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567916
Precursor M/Z292.098
Exact Mass293.105
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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1CommentDelmetacin (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao292.098jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings