GNPS Library Spectrum CCMSLIB00000425051

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000425051
Compound NameHMDB:HMDB00896-1267 Taurodeoxycholic acid
PIHMDB
Data CollectorHMDB
CAS Number516-50-7
Original Submittermwang87
Most Recent Revisormwang87
Library QualityBronze Spectrum
Smiles[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChIInChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:HMDB:accession:CCMSLIB00000425051
Precursor M/Z500.305
Exact Mass499.297
Charge1
AdductM+H
Ion SourcePositive
InstrumentQuattro_QQQ:40eV
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipHMDB
SPLASH Keysplash10-001i-9545740000-d9a7750b1b579bd2bb05
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentHMDB:HMDB00896-1267 Taurodeoxycholic acidHMDBM+HHMDB500.305mwang87N/A2015-02-20 17:07:30.0

Spectrum ID Ratings