GNPS Library Spectrum CCMSLIB00013564080

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564080
Compound Name"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene (known structural isomers: 0; isobaric peaks in run: 0)"
PIPieter Dorrestein
Data CollectorNina Zhao
CAS NumberN/A
Original Submitterjzemlin
Most Recent Revisorjzemlin
Library QualityGold Spectrum
SmilesCOc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
InChI"InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564080
Precursor M/Z421.168
Exact Mass420.161
Charge1
Adduct[M+H]+
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipREFRAME-POSITIVE-LIBRARY
SPLASH Keynull-null-null-null
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Comment"2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene (known structural isomers: 0; isobaric peaks in run: 0)"Pieter Dorrestein[M+H]+Nina Zhao421.168jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings