GNPS Library Spectrum CCMSLIB00013564104

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013564104
Compound NameAKP-11 (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
SmilesCCCOc1c(Cl)cc(-c2nc(-c3cc4c(cc3)oc(C(N)(CO)CO)c4)no2)cc1
InChI"InChI=1S/C22H22ClN3O5/c1-2-7-29-18-6-4-14(9-16(18)23)21-25-20(26-31-21)13-3-5-17-15(8-13)10-19(30-17)22(24,11-27)12-28/h3-6,8-10,27-28H,2,7,11-12,24H2,1H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-POSITIVE-LIBRARY:accession:CCMSLIB00013564104
Precursor M/Z444.132
Exact Mass443.125
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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1CommentAKP-11 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M+H]+Nina Zhao444.132jzemlinN/A2024-11-22 15:17:39.0

Spectrum ID Ratings