GNPS Library Spectrum CCMSLIB00005720327

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005720327
Compound NameQUINATE
PIAndrew D. Patterson
Data CollectorPhilip Smith
Pubmed6508
CAS Number 77-95-2
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
InChI"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720327
Precursor M/Z193.071
Exact Mass192.063
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentqTof
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
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Library MembershipPSU-MSMLS
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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1CommentQUINATEAndrew D. Patterson[M+H]+Philip Smith193.071mpanitchpakdi65082020-04-10 13:26:10.0

Spectrum ID Ratings