GNPS Library Spectrum CCMSLIB00005435547

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435547
Compound Namehyodeoxycholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number83-49-8
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435547
Precursor M/Z375.29
Exact Mass392.293
Charge1
AdductM-H2O+H
Ion SourceESI
InstrumentOrbitrap
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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1Commenthyodeoxycholic acidDorresteinM-H2O+HA. Jarmusch375.29mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings