GNPS Library Spectrum CCMSLIB00012134148

100
150
200
250
300
350
400
450
500
550
600
650
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 IDCCMSLIB00012134148
Compound NameSuspect related to NCGC00384729-01_C42H68O12_(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,23-Diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone (predicted molecular formula SIRIUS: C34H71O18 / BUDDY: C43H65N3O9) with delta m/z 2.999 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChIInChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m0/s1 + 2.999 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012134148
Precursor M/Z768.479
Exact Mass0.0
Charge1
Adduct[M+H]+
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipGNPS-SUSPECTLIST
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 NCGC00384729-01_C42H68O12_(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-5,23-Diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.1~7,10~.1~16,19~.1~25,28~]tetracontane-3,12,21,30-tetrone (predicted molecular formula SIRIUS: C34H71O18 / BUDDY: C43H65N3O9) with delta m/z 2.999 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+Pieter Dorrestein[M+H]+Wout Bittremieux768.479jzemlinN/A2023-11-17 08:44:34.0

Spectrum ID Ratings