GNPS Library Spectrum CCMSLIB00000850337

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000850337
Compound NameNCGC00168865-02_C20H30O4_3-{2-[(1R,4aS,5R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2(5H)-furanone
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesC[C@@]1(CO)C(O)CC[C@@]2(C)[C@H](CC\C3=C\COC3=O)C(=C)CC[C@H]12
InChIInChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17?,19+,20+/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000850337
Precursor M/Z317.211
Exact Mass334.214
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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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentNCGC00168865-02_C20H30O4_3-{2-[(1R,4aS,5R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2(5H)-furanoneJadhav/DorresteinM-H2O+Hlfnothias317.211mwang87n/a2017-02-19 14:59:22.0

Spectrum ID Ratings