GNPS Library Spectrum CCMSLIB00005435447

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435447
Compound Namecholic acid
PIDorrestein
Data CollectorA. Jarmusch
CAS Number81-25-4
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]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16+,17-,18-,19+,20-,22-,23?,24?/m0/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:BILELIB19:accession:CCMSLIB00005435447
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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1Commentcholic acidDorresteinM-HA. Jarmusch407.28mpanitchpakdiN/A2019-04-09 10:13:28.0

Spectrum ID Ratings