GNPS Library Spectrum CCMSLIB00013564106

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564106
Compound NameSCHEMBL10712744 (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
SmilesCOCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
InChI"InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564106
Precursor M/Z421.197
Exact Mass420.19
Charge1
Adduct[M+H]+
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipREFRAME-POSITIVE-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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1CommentSCHEMBL10712744 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao421.197jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings