GNPS Library Spectrum CCMSLIB00000845036

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845036
Compound NameNCGC00384874-01!6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxypyran-2-one
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCCC[C@@H](O)[C@H](O)C1=CC(OC)=CC(=O)O1
InChIInChI=1S/C11H16O5/c1-3-4-8(12)11(14)9-5-7(15-2)6-10(13)16-9/h5-6,8,11-12,14H,3-4H2,1-2H3/t8-,11+/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000845036
Precursor M/Z229.107
Exact Mass228.1
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modepositive
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00384874-01
6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxypyran-2-one
Jadhav/DorresteinM+Hlfnothias229.107mwang87n/a2017-01-30 15:16:07.0

Spectrum ID Ratings