GNPS Library Spectrum CCMSLIB00013564092

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564092
Compound NameCitarinostat (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
SmilesO=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
InChI"InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564092
Precursor M/Z468.18
Exact Mass467.172
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 Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentCitarinostat (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao468.18jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings