GNPS Library Spectrum CCMSLIB00005464125

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005464125
Compound Name"3,4 DIHYDROXYMANDELATE"
PIDorrestein
Data CollectorKelly Weldon
CAS Number775-01-9
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesOC(C(O)=O)C1=CC=C(O)C(O)=C1
InChI"InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-MSMLS:accession:CCMSLIB00005464125
Precursor M/Z149.023
Exact Mass184.037
Charge1
AdductM-2H2O+H
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipGNPS-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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1Comment"3,4 DIHYDROXYMANDELATE"DorresteinM-2H2O+HKelly Weldon149.023mpanitchpakdiN/A2019-11-06 14:35:06.0

Spectrum ID Ratings