GNPS Library Spectrum CCMSLIB00009946160

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 IDCCMSLIB00009946160
Compound NameSuspect related to Dihydrobacillaene (predicted molecular formula: C31H46N2O6) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C34H50N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-8,10-15,17-21,25,28,30-31,37-38H,9,16,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/b8-7-,13-10+,15-14-,17-11+,20-12+,26-18+,27-19-,29-21- - 40.032 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009946160
Precursor M/Z543.344
Exact Mass0.0
Charge1
Adduct[M+H]+
Ion SourceLC-ESI
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 Dihydrobacillaene (predicted molecular formula: C31H46N2O6) with delta m/z -40.032 (putative explanation: Descyclopropyl, dealkenation|Pro->Gly substitution; atomic difference: -3C,-4H|-3C,-4H)Pieter Dorrestein[M+H]+Wout Bittremieux543.344mpanitchpakdiN/A2022-04-26 15:17:11.0

Spectrum ID Ratings