GNPS Library Spectrum CCMSLIB00005722188

200
250
300
350
400
450
0%
10%
20%
30%
40%
50%
60%
70%
80%
90%
100%
Click and drag in the plot to zoom X:  Y:        Enable tooltip Plot mass error
Latest Library Spectrum Information
Spectrum IDCCMSLIB00005722188
Compound NameNCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [IIN-based on: CCMSLIB00000848542]
PIPieter Dorrestein
Data Collectorlfnothias/robinschmid
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityBronze Spectrum
SmilesO[C@H]1[C@H](OC2=C(C=C(O)C(C3=CC=CC=C3)=C2O)C4=CC=CC=C4)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
InChIInChI=1S/C24H22O9/c25-15-11-14(12-7-3-1-4-8-12)21(17(26)16(15)13-9-5-2-6-10-13)32-24-20(29)18(27)19(28)22(33-24)23(30)31/h1-11,18-20,22,24-29H,(H,30,31)/t18-,19-,20+,22-,24+/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE:accession:CCMSLIB00005722188
Precursor M/Z477.115
Exact Mass454.127
Charge1
Adduct[M+Na]+
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipGNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
SPLASH Keynull-null-null-null
Update Annotation
Add Spectrum Tag

Spectrum Tags

Datasets ID
Hits 1 ~ 0 out of 0     Go to   
TypeDescriptionDatabaseURLURLRemove Tag
checked only

Spectrum Annotation History

Spectrum Annotations and Comments
Hits 1 ~ 1 out of 1     Go to   
CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
checked only
1Comment
NCGC00180352-03
(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [IIN-based on: CCMSLIB00000848542]
Pieter Dorrestein[M+Na]+lfnothias/robinschmid477.115mpanitchpakdiN/A2020-04-29 15:19:41.0

Spectrum ID Ratings