GNPS Library Spectrum CCMSLIB00005465948

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005465948
Compound NameLeucine conjugated chenodeoxycholic acid
PIDorrestein
Data CollectorEmily Gentry
Pubmed
CAS Number
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(N[C@@H](CC(C)C)C(O)=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI"InChI=1S/C30H51NO5/c1-17(2)14-24(28(35)36)31-26(34)9-6-18(3)21-7-8-22-27-23(11-13-30(21,22)5)29(4)12-10-20(32)15-19(29)16-25(27)33/h17-25,27,32-33H,6-16H2,1-5H3,(H,31,34)(H,35,36)/t18-,19+,20-,21-,22+,23+,24?,25-,27+,29+,30-/m1/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005465948
Precursor M/Z1011.76
Exact Mass505.377
Charge1
Adduct2M+H
Ion SourceESI
InstrumentqToF
Ion ModePositive
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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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1CommentLeucine conjugated chenodeoxycholic acidDorrestein2M+HEmily Gentry1011.76mpanitchpakdi2019-11-14 14:45:43.0

Spectrum ID Ratings