GNPS Library Spectrum CCMSLIB00012103615

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00012103615
Compound NameSuspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C19H45N3O5) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2]) [M-C9H20O+H]+
PIPieter Dorrestein
Data CollectorWout Bittremieux
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
SmilesN/A
InChIInChI=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 - 3.018 Da
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SUSPECTLIST:accession:CCMSLIB00012103615
Precursor M/Z252.19
Exact Mass0.0
Charge1
Adduct[M-C9H20O+H]+
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipGNPS-SUSPECTLIST
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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1CommentSuspect related to Brassicasterol (predicted molecular formula SIRIUS: unknown / BUDDY: C19H45N3O5) with delta m/z -3.018 (putative explanation: C isotope and reduction (reverse)|Trideuteration (reverse); atomic difference: -(13)C,-2H|3H,-3H[2]) [M-C9H20O+H]+Pieter Dorrestein[M-C9H20O+H]+Wout Bittremieux252.19jzemlinN/A2023-11-17 08:44:34.0

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