GNPS Library Spectrum CCMSLIB00005435470

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435470
Compound Nameglycoursodeoxycholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number64480-66-6
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:CCMSLIB00005435470
Precursor M/Z448.306
Exact Mass449.314
Charge1
AdductM-H
Ion SourceESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipBILELIB19
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Commentglycoursodeoxycholic acidDorresteinM-HA. Jarmusch448.306mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings