GNPS Library Spectrum CCMSLIB00000424720

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000424720
Compound Name3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene
PILouis-Felix NOTHIAS-SCAGLIA
Data CollectorLouis-Felix NOTHIAS-SCAGLIA
Pubmed24926807
CAS Number
Original Submitterlfnothias
Most Recent Revisorlfnothias
Library QualityBronze Spectrum
SmilesC=C([C@@H]1OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C2=CC=CC=C2)=O)C(C(C)(C)/C=C/[C@@H](C)C([C@]3(OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)[C@](C)(O)C3)=O)=O
InChIInChI=1S/C35H42O13/c1-18-15-16-33(7,8)30(41)28(47-32(42)24-13-11-10-12-14-24)27(45-21(4)37)19(2)26(44-20(3)36)25-31(46-22(5)38)34(9,43)17-35(25,29(18)40)48-23(6)39/h10-16,18,25-28,31,43H,2,17H2,1,3-9H3/b16-15+/t18-,25+,26?,27?,28-,31?,34-,35?/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000424720
Precursor M/Z693.252
Exact Mass670.263
Charge1
AdductM+Na
Ion SourceLC-ESI
InstrumentHybrid FT
Ion ModePositive
Provenance LCMS File ViewerView Provenance Full LCMS File
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Library MembershipGNPS-LIBRARY
SPLASH Keysplash10-001i-0000009000-fbda6aec756126648ecd
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA693.252lfnothias249268072015-07-21 06:06:06.0
2Comment3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene (4)Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA693.252lfnothias249268072014-11-19 06:40:34.0
3Comment3,5,7,15-tetraacetoxy-8-benzoyloxy-2-hydroxy-9,14-dioxojatropha-6(17),11E-diene Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA693.252lfnothias249268072014-11-19 06:01:17.0

Spectrum ID Ratings