GNPS Library Spectrum CCMSLIB00013567888

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567888
Compound NameRG-12525 (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
Smilesc1ccc(Cc2n[nH]nn2)c(COc2ccc(OCc3nc4ccccc4cc3)cc2)c1
InChI"InChI=1S/C25H21N5O2/c1-2-7-20(19(6-1)15-25-27-29-30-28-25)16-31-22-11-13-23(14-12-22)32-17-21-10-9-18-5-3-4-8-24(18)26-21/h1-14H,15-17H2,(H,27,28,29,30)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567888
Precursor M/Z422.162
Exact Mass423.17
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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1CommentRG-12525 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao422.162jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings