GNPS Library Spectrum CCMSLIB00005435457

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435457
Compound Nameglycocholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number475-31-0
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)NCC(=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/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14?,15-,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:CCMSLIB00005435457
Precursor M/Z929.609
Exact Mass465.309
Charge1
Adduct2M-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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1Commentglycocholic acidDorrestein2M-HA. Jarmusch929.609mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings