GNPS Library Spectrum CCMSLIB00013567904

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567904
Compound NameSCHEMBL1121226 (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
SmilesCOC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChI"InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567904
Precursor M/Z483.1
Exact Mass484.107
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 Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentSCHEMBL1121226 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao483.1jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings