GNPS Library Spectrum CCMSLIB00013567877

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00013567877
Compound NameCanosimibe (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
SmilesCOc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(CNC(=O)CCCCCCCCCCC(=O)NCC(O)C(O)C(O)C(O)CO)cc2)cc1
InChI"InChI=1S/C44H60FN3O10/c1-58-34-22-16-31(17-23-34)41-35(24-25-36(50)30-14-18-32(45)19-15-30)44(57)48(41)33-20-12-29(13-21-33)26-46-39(53)10-8-6-4-2-3-5-7-9-11-40(54)47-27-37(51)42(55)43(56)38(52)28-49/h12-23,35-38,41-43,49-52,55-56H,2-11,24-28H2,1H3,(H,46,53)(H,47,54)"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:REFRAME-NEGATIVE-LIBRARY:accession:CCMSLIB00013567877
Precursor M/Z808.419
Exact Mass809.426
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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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentCanosimibe (known structural isomers: 0; isobaric peaks in run: 0)Pieter Dorrestein[M-H]-Nina Zhao808.419jzemlinN/A2024-11-22 15:18:32.0

Spectrum ID Ratings