GNPS Library Spectrum CCMSLIB00000852088

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000852088
Compound NameNCGC00180572-02_C15H20O6_Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (2xi,3alpha,7alpha,11xi)-
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesC\C1=C\C2OC3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O
InChIInChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9?,11-,12?,13-,14-,15+/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00000852088
Precursor M/Z297.133
Exact Mass296.126
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentMaxis II HD Q-TOF Bruker
Ion Modepositive
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Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentNCGC00180572-02_C15H20O6_Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (2xi,3alpha,7alpha,11xi)-Jadhav/DorresteinM+Hlfnothias297.133mwang87n/a2017-02-19 14:59:22.0

Spectrum ID Ratings