GNPS Library Spectrum CCMSLIB00000427286

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000427286
Compound NameGrisorixin
PIMonica T Pupo
Data Collectoramcaraballor
Pubmed
CAS Number31357-58-1
Original Submitteramcaraballor
Most Recent Revisoramcaraballor
Library QualityBronze Spectrum
SmilesC[C@H]1CC[C@@H](OC1C(C)C(=O)O)C[C@@H]2C[C@H]([C@@H]([C@@]3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(C)O)C)C)C)C)C)OC
InChIInChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(4 4-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-3 1(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41 ,42)
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00000427286
Precursor M/Z731.47
Exact Mass708.481
Charge1
AdductM+Na
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-LIBRARY
SPLASH Keysplash10-001i-0000001900-3e2cffe96b8e24f8e6a6
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentGrisorixinMonica T PupoM+Naamcaraballor731.47amcaraballor 2015-02-24 13:54:58.0

Spectrum ID Ratings