GNPS Library Spectrum CCMSLIB00000478105

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000478105
Compound Name12-O-tetradecanoylphorbol-13-acetate (TPA)
PILitaudon-Wolfender
Data CollectorNothias-Allard
Pubmed27924
CAS Number16561-29-8
Original Submitterlfnothias
Most Recent Revisorlfnothias
Library QualityBronze Spectrum
SmilesCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChIInChI=1/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000478105
Precursor M/Z639.386
Exact Mass616.398
Charge1
AdductM+Na
Ion SourceLC-ESI
InstrumentHybrid FT
Ion ModePositive
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Library MembershipGNPS-LIBRARY
SPLASH Keysplash10-0wmi-1149300000-bafadaacebce41f7afbe
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment12-O-tetradecanoylphorbol-13-acetate (TPA)Litaudon-WolfenderM+NaNothias-Allard639.386lfnothias279242015-04-25 15:12:12.0

Spectrum ID Ratings