GNPS Library Spectrum CCMSLIB00009936813

50
75
100
125
150
175
200
225
250
275
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 IDCCMSLIB00009936813
Compound NameSuspect related to 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H32O4) with delta m/z -12.036 (putative explanation: Leu/Ile->Thr substitution|Val->Ser substitution|Dealkylation+hydroxylation; atomic difference: -2C,-4H,1O|-2C,-4H,1O|2C,4H,-1O)
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
SmilesN/A
InChIInChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) - 12.036 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PRIVATE-USER:accession:CCMSLIB00009936813
Precursor M/Z271.227
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 3-Hydroxyoctadecanoic acid (predicted molecular formula: C16H32O4) with delta m/z -12.036 (putative explanation: Leu/Ile->Thr substitution|Val->Ser substitution|Dealkylation+hydroxylation; atomic difference: -2C,-4H,1O|-2C,-4H,1O|2C,4H,-1O)Pieter Dorrestein[M-H2O+H]+Wout Bittremieux271.227mpanitchpakdiN/A2022-04-26 15:17:11.0

Spectrum ID Ratings