GNPS Library Spectrum CCMSLIB00009943429

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 IDCCMSLIB00009943429
Compound NameSuspect related to Brassicasterol (predicted molecular formula: C26H44N2O) with delta m/z 1.999 (putative explanation: S isotope|Cl isotope|Br isotope|Glu->Met substitution; atomic difference: (34)S|(37)Cl|(81)Br|2H,-2O,1S)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 + 1.999 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009943429
Precursor M/Z383.341
Exact Mass0.0
Charge1
Adduct[M-H2O+H]+
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipPRIVATE-USER
SPLASH Keynull-null-null-null
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
1CommentSuspect related to Brassicasterol (predicted molecular formula: C26H44N2O) with delta m/z 1.999 (putative explanation: S isotope|Cl isotope|Br isotope|Glu->Met substitution; atomic difference: (34)S|(37)Cl|(81)Br|2H,-2O,1S)Pieter Dorrestein[M-H2O+H]+Wout Bittremieux383.341mpanitchpakdiN/A2022-04-26 15:17:11.0

Spectrum ID Ratings