GNPS Library Spectrum CCMSLIB00005435462

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435462
Compound Nameglycohyocholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number32747-08-03
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435462
Precursor M/Z464.301
Exact Mass465.309
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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1Commentglycohyocholic acidDorresteinM-HA. Jarmusch464.301mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings