GNPS Library Spectrum CCMSLIB00013564091

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564091
Compound NameU-96988 (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
SmilesCCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChI"InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3"
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564091
Precursor M/Z363.196
Exact Mass362.188
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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1CommentU-96988 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao363.196jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings