GNPS Library Spectrum CCMSLIB00013564102

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564102
Compound NameCHEMBL58266 (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
SmilesNc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F
InChI"InChI=1S/C19H14ClF3N4O3/c20-15-16-8(1-12(23)17(15)26-4-7(24)5-26)18(28)9(19(29)30)6-27(16)14-3-13(25)10(21)2-11(14)22/h1-3,6-7H,4-5,24-25H2,(H,29,30)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564102
Precursor M/Z439.078
Exact Mass438.071
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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1CommentCHEMBL58266 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao439.078jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings