GNPS Library Spectrum CCMSLIB00000849312

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000849312
Compound NameNCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChIInChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000849312
Precursor M/Z435.108
Exact Mass412.119
Charge1
AdductM+Na
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modepositive
Provenance LCMS File ViewerView Provenance Full LCMS File
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
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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1CommentNCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acidJadhav/DorresteinM+Nalfnothias435.108mwang87n/a2017-02-19 14:59:22.0

Spectrum ID Ratings