GNPS Library Spectrum CCMSLIB00005435455

100
200
300
400
500
600
700
800
900
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 IDCCMSLIB00005435455
Compound Nameglycochenodeoxycholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number640-79-9
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17+,18+,19-,20-,21+,24-,25?,26?/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435455
Precursor M/Z919.601
Exact Mass449.314
Charge1
Adduct2M-H
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
1Commentglycochenodeoxycholic acidDorrestein2M-HA. Jarmusch919.601mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings