GNPS Library Spectrum CCMSLIB00000424722

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000424722
Compound Name2,3,5,7,15-pentaacetoxy-8-tigloyloxy-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(C1OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(/C(C)=C/C)=O)C(C(C)(C)/C=C/[C@@H](C)C([C@]2(OC(C)=O)[C@]1([H])[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C2)=O)=O
InChIInChI=1S/C35H46O14/c1-13-17(2)32(43)47-28-27(45-21(6)37)19(4)26(44-20(5)36)25-31(46-22(7)38)34(12,48-23(8)39)16-35(25,49-24(9)40)29(41)18(3)14-15-33(10,11)30(28)42/h13-15,18,25-28,31H,4,16H2,1-3,5-12H3/b15-14+,17-13+/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:CCMSLIB00000424722
Precursor M/Z713.278
Exact Mass690.289
Charge1
AdductM+Na
Ion SourceLC-ESI
InstrumentHybrid FT
Ion ModePositive
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Library MembershipGNPS-LIBRARY
SPLASH Keysplash10-0udi-0000019000-5edc0500f734f54bbbc2
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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-tigloyloxy-9,14-dioxojatropha-6(17),11E-diene Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA713.278lfnothias249268072015-07-21 06:07:21.0
2Comment2,3,5,7,15-pentaacetoxy-8-tigloyloxy-9,14-dioxojatropha-6(17),11E-diene (6)Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA713.278lfnothias249268072014-11-19 06:39:39.0
3Comment2,3,5,7,15-pentaacetoxy-8-tigloyloxy-9,14-dioxojatropha-6(17),11E-diene Louis-Felix NOTHIAS-SCAGLIAM+NaLouis-Felix NOTHIAS-SCAGLIA713.278lfnothias249268072014-11-19 06:08:14.0

Spectrum ID Ratings