GNPS Library Spectrum CCMSLIB00013564098

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564098
Compound Name1174161-69-3 (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
SmilesNc1nccc(Oc2c(F)cc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl
InChI"InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564098
Precursor M/Z579.064
Exact Mass578.057
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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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment1174161-69-3 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao579.064jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings