GNPS Library Spectrum CCMSLIB00013564083

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564083
Compound NamePD163082 (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
SmilesCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2
InChI"InChI=1S/C27H18FN5O/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19/h2-12,15-16H,31H2,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564083
Precursor M/Z448.157
Exact Mass447.15
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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1CommentPD163082 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao448.157jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings