GNPS Library Spectrum CCMSLIB00000845119

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000845119
Compound NameNCGC00381159-01!2-[[3,21-dihydroxy-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]amino]acetic acid
PIJadhav/Dorrestein
Data Collectorlfnothias
Pubmedn/a
CAS Numbern/a
Original Submittermwang87
Most Recent Revisormwang87
Library QualityGold Spectrum
SmilesCC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(O)=O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H59NO10/c1-21(31-19-26(35)36)23(34)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24(22(2)33)40-30-29(39)28(38)27(37)25(20-32)41-30/h21-25,27-34,37-39H,3-20H2,1-2H3,(H,35,36)
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE:accession:CCMSLIB00000845119
Precursor M/Z592.407
Exact Mass593.414
Charge1
AdductM-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
NCGC00381159-01
2-[[3,21-dihydroxy-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]amino]acetic acid
Jadhav/DorresteinM-Hlfnothias592.407mwang87n/a2017-01-30 15:18:11.0

Spectrum ID Ratings