GNPS Library Spectrum CCMSLIB00005435473

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435473
Compound Namehyocholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number547-75-1
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]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13?,14-,15-,16+,17+,18+,20+,21-,22+,23?,24?/m1/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435473
Precursor M/Z407.28
Exact Mass408.288
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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1Commenthyocholic acidDorresteinM-HA. Jarmusch407.28mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings