GNPS Library Spectrum CCMSLIB00013564095

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564095
Compound NameCHEMBL93039 (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
SmilesCCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C
InChI"InChI=1S/C22H24N2O3/c1-3-7-19(26)17-14-23-22-16(9-6-11-20(22)27-13-12-25)21(17)24-18-10-5-4-8-15(18)2/h4-6,8-11,14,25H,3,7,12-13H2,1-2H3,(H,23,24)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564095
Precursor M/Z365.186
Exact Mass364.179
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 Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentCHEMBL93039 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao365.186jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings