GNPS Library Spectrum CCMSLIB00013567899

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567899
Compound NameUNII-QCP8DW2G1R (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
SmilesCOc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
InChI"InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567899
Precursor M/Z464.208
Exact Mass465.215
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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1CommentUNII-QCP8DW2G1R (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao464.208jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings