GNPS Library Spectrum CCMSLIB00011428490

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00011428490
Compound NameNodularin R
PIDaniel
Data CollectorSofia/Giovanni
Pubmed
CAS Number118399-22-7
Original Submittersofia_iliakop_1996
Most Recent Revisorsofia_iliakop_1996
Library QualityBronze Spectrum
SmilesCC=C1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N1C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C)CCCN=C(N)N)C)C(=O)O
InChIInChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00011428490
Precursor M/Z825.45
Exact Mass824.443
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
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Library MembershipGNPS-LIBRARY
SPLASH Keynull-null-null-null
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Spectrum Annotation History

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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentNodularin RDanielM+HSofia/Giovanni825.45sofia_iliakop_1996 2023-06-05 04:28:17.0

Spectrum ID Ratings