GNPS Library Spectrum CCMSLIB00006581892

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00006581892
Compound Namebrassicasterol
PIMichael Witting
Data CollectorMichael Witting
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
Smiles[C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]
InChI"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SCIEX-LIBRARY:accession:CCMSLIB00006581892
Precursor M/Z399.362
Exact Mass398.355
Charge1
Adduct[M+H]+
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipGNPS-SCIEX-LIBRARY
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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1CommentbrassicasterolMichael Witting[M+H]+Michael Witting399.362mpanitchpakdiN/A2021-06-04 16:40:01.0

Spectrum ID Ratings