GNPS Library Spectrum CCMSLIB00000845146

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845146
Compound NameNCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO
InChIInChI=1S/C28H46O8/c1-15(26(4,34)14-29)10-23(33)27(5,35)22-7-9-28(36)17-11-19(30)18-12-20(31)21(32)13-24(18,2)16(17)6-8-25(22,28)3/h11,15-16,18,20-23,29,31-36H,6-10,12-14H2,1-5H3
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845146
Precursor M/Z555.317
Exact Mass510.319
Charge1
AdductM+FA-H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modenegative
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment
NCGC00380113-01
2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Jadhav/DorresteinM+FA-Hlfnothias555.317mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings