GNPS Library Spectrum CCMSLIB00000424723

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000424723
Compound Name2,3,5,7,15-pentaacetoxy-8-benzoyl-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)(OC(C)=O)C3)=O)=O
InChIInChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(49-34(45)26-14-12-11-13-15-26)29(47-22(4)39)20(2)28(46-21(3)38)27-33(48-23(5)40)36(10,50-24(6)41)18-37(27,31(19)43)51-25(7)42/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27+,28?,29?,30?,33?,36?,37?/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000424723
Precursor M/Z735.262
Exact Mass712.273
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 Keysplash10-004i-0000009000-994717dd922a5c1dc537
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment2,3,5,7,15-pentaacetoxy-8-benzoyl-9,14-dioxojatropha-6(17),11E-diene Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA735.262lfnothias249268072015-07-21 06:07:37.0
2Comment2,3,5,7,15-pentaacetoxy-8-benzoyl-9,14-dioxojatropha-6(17),11E-diene (7)Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA735.262lfnothias249268072014-11-19 06:39:07.0
3Comment2,3,5,7,15-pentaacetoxy-8-benzoyl-9,14-dioxojatropha-6(17),11E-diene Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA735.262lfnothias249268072014-11-19 06:10:12.0

Spectrum ID Ratings