GNPS Library Spectrum CCMSLIB00005464013

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005464013
Compound NameTRIGONELLINE
PIDorrestein
Data CollectorKelly Weldon
CAS Number6138-41-6
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:GNPS-MSMLS:accession:CCMSLIB00005464013
Precursor M/Z160.037
Exact Mass137.048
Charge1
AdductM+Na
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
Provenance LCMS File ViewerView Provenance Full LCMS File
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Library MembershipGNPS-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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1CommentTRIGONELLINEDorresteinM+NaKelly Weldon160.037mpanitchpakdiN/A2019-11-06 14:33:41.0

Spectrum ID Ratings