GNPS Library Spectrum CCMSLIB00013564085

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564085
Compound NameBI-135585 (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
SmilesCC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChI"InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564085
Precursor M/Z461.244
Exact Mass460.236
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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1CommentBI-135585 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao461.244jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings