GNPS Library Spectrum CCMSLIB00000853351

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000853351
Compound NameNCGC00380589-01_C15H20O6_(2S,3S)-2-[(1E,3R,4S)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesC/C=C(C)/C(=O)O[C@H]1\C=C/C(=O)O[C@H]1/C=C/[C@@H](O)[C@H](C)O
InChIInChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11+,12-,13-/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000853351
Precursor M/Z279.122
Exact Mass296.126
Charge1
AdductM-H2O+H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modepositive
Provenance LCMS File ViewerView Provenance Full LCMS File
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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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1CommentNCGC00380589-01_C15H20O6_(2S,3S)-2-[(1E,3R,4S)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoateJadhav/DorresteinM-H2O+Hlfnothias279.122mwang87n/a2017-02-19 14:59:22.0

Spectrum ID Ratings