GNPS Library Spectrum CCMSLIB00013564089

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564089
Compound NameCHEMBL292624 (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
SmilesO=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
InChI"InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564089
Precursor M/Z401.198
Exact Mass400.191
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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1CommentCHEMBL292624 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao401.198jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings