GNPS Library Spectrum CCMSLIB00013564087

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564087
Compound NameANA773 (known structural isomers: 0; isobaric peaks in run: 0)
PIPieter Dorrestein
Data CollectorNina Zhao
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesCC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21
InChI"InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564087
Precursor M/Z349.058
Exact Mass326.068
Charge1
Adduct[M+Na]+
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipREFRAME-POSITIVE-LIBRARY
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentANA773 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+Na]+Nina Zhao349.058jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings