GNPS Library Spectrum CCMSLIB00005435449

100
200
300
400
500
600
700
800
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 IDCCMSLIB00005435449
Compound Namecholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number81-25-4
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16+,17-,18-,19+,20-,22-,23?,24?/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435449
Precursor M/Z837.549
Exact Mass408.288
Charge1
Adduct2M-2H+Na
Ion SourceESI
InstrumentOrbitrap
Ion ModeNegative
Provenance LCMS File ViewerView Provenance Full LCMS File
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipBILELIB19
SPLASH Keynull-null-null-null
Update Annotation
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
1Commentcholic acidDorrestein2M-2H+NaA. Jarmusch837.549mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings