GNPS Library Spectrum CCMSLIB00013564100

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564100
Compound Namenalbuphine (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
SmilesOc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1
InChI"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564100
Precursor M/Z358.201
Exact Mass357.194
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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1Commentnalbuphine (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao358.201jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings