GNPS Library Spectrum CCMSLIB00005435461

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435461
Compound Nameglycodeoxycholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number360-65-6
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16-,17-,18+,19-,20+,21+,22+,25?,26?/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435461
Precursor M/Z919.602
Exact Mass449.314
Charge1
Adduct2M-H
Ion SourceESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipBILELIB19
SPLASH Keynull-null-null-null
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Commentglycodeoxycholic acidDorrestein2M-HA. Jarmusch919.602mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings