GNPS Library Spectrum CCMSLIB00013564105

50
100
150
200
250
300
350
400
450
500
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 IDCCMSLIB00013564105
Compound NameCORT-108297 (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
SmilesCCOCC12Cc3c(C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2)n(-c1ccc(F)cc1)nc3
InChI"InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564105
Precursor M/Z536.163
Exact Mass535.155
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
1CommentCORT-108297 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao536.163jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings