GNPS Library Spectrum CCMSLIB00005720489

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005720489
Compound NameTRIGONELLINE
PIAndrew D. Patterson
Data CollectorPhilip Smith
CAS Number 6138-41-6
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[N+]1=CC=CC(=C1)C(=O)[O-]
InChI"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720489
Precursor M/Z138.055
Exact Mass137.048
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentqTof
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipPSU-MSMLS
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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1CommentTRIGONELLINEAndrew D. Patterson[M+H]+Philip Smith138.055mpanitchpakdiN/A2020-04-10 13:26:10.0

Spectrum ID Ratings