GNPS Library Spectrum CCMSLIB00009947036

200
400
600
800
1000
1200
1400
1600
1800
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 IDCCMSLIB00009947036
Compound NameSuspect related to Emodin (predicted molecular formula: C12H6N3O3) with delta m/z -30.01 (putative explanation: Decarboxylation|Demethoxylation|Proline oxidation to pyrrolidinone|Ser->Gly substitution|Thr->Ala substitution; atomic difference: -1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 - 30.010 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009947036
Precursor M/Z239.032
Exact Mass0.0
Charge1
Adduct[M-H]-
Ion SourceLC-ESI
InstrumentqTof
Ion ModeNegative
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 Emodin (predicted molecular formula: C12H6N3O3) with delta m/z -30.01 (putative explanation: Decarboxylation|Demethoxylation|Proline oxidation to pyrrolidinone|Ser->Gly substitution|Thr->Ala substitution; atomic difference: -1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O|-1C,-2H,-1O)Pieter Dorrestein[M-H]-Wout Bittremieux239.032mpanitchpakdiN/A2022-04-26 15:17:11.0

Spectrum ID Ratings