GNPS Library Spectrum CCMSLIB00013564103

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564103
Compound NamePD163226 (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
SmilesCN1CC(C(=O)N(CCO)CCO)CC2c3c4c(c[nH]c4ccc3)CC21
InChI"InChI=1S/C20H27N3O3/c1-22-12-14(20(26)23(5-7-24)6-8-25)9-16-15-3-2-4-17-19(15)13(11-21-17)10-18(16)22/h2-4,11,14,16,18,21,24-25H,5-10,12H2,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564103
Precursor M/Z358.213
Exact Mass357.205
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 Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentPD163226 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao358.213jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings