GNPS Library Spectrum CCMSLIB00005435450

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435450
Compound Namedeoxycholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number201-478-5
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/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:CCMSLIB00005435450
Precursor M/Z391.285
Exact Mass392.293
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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1Commentdeoxycholic acidDorresteinM-HA. Jarmusch391.285mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings