GNPS Library Spectrum CCMSLIB00013564084

50
100
150
200
250
300
350
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 IDCCMSLIB00013564084
Compound NameIguratimod (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
SmilesCS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1
InChI"InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564084
Precursor M/Z375.065
Exact Mass374.057
Charge1
Adduct[M+H]+
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
Provenance LCMS File ViewerView Provenance Full LCMS File
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipREFRAME-POSITIVE-LIBRARY
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
1CommentIguratimod (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao375.065jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings