GNPS Library Spectrum CCMSLIB00013567920

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567920
Compound NameGastrin/CCK antagonist 1 (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(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O
InChI"InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567920
Precursor M/Z520.237
Exact Mass521.244
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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1CommentGastrin/CCK antagonist 1 (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao520.237jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings