GNPS Library Spectrum CCMSLIB00000856126

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000856126
Compound NameNCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acid
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Number140631-27-2
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesOCC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O
InChIInChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10-/m1/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000856126
Precursor M/Z209.117
Exact Mass226.121
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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1CommentNCGC00385243-01_C12H18O4_{(1R,2R)-2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentyl}acetic acidJadhav/DorresteinM-H2O+Hlfnothias209.117mwang87n/a2017-02-19 14:59:22.0

Spectrum ID Ratings