GNPS Library Spectrum CCMSLIB00013567894

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567894
Compound NameSCHEMBL9765574 (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(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
InChI"InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567894
Precursor M/Z506.078
Exact Mass507.085
Charge-1
Adduct[M-H]-
Ion SourceLC-ESI
InstrumentOrbitrap
Ion ModeNegative
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Library MembershipREFRAME-NEGATIVE-LIBRARY
SPLASH Keynull-null-null-null
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentSCHEMBL9765574 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao506.078jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings