GNPS Library Spectrum CCMSLIB00008851224

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00008851224
Compound NameCalafatine
PIBeniddir/Le Pogam
Data CollectorLe Pogam
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityBronze Spectrum
SmilesCOc1c(C[C@@]2([H])c3c(Oc4c(OC)cc5c6c4)c(OC)c(OC)cc3CCN2C)ccc(OC)c1Oc7ccc(C[C@@]6([H])N(CC5)C)cc7
InChIInChI=1S/C39H44N2O7/c1-40-16-14-24-20-32(43-4)33-22-28(24)29(40)18-23-8-11-27(12-9-23)47-38-31(42-3)13-10-26(36(38)45-6)19-30-35-25(15-17-41(30)2)21-34(44-5)37(46-7)39(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m1/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:IQAMDB:accession:CCMSLIB00008851224
Precursor M/Z653.321
Exact Mass652.315
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipIQAMDB
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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1CommentCalafatineBeniddir/Le PogamM+HLe Pogam653.321mpanitchpakdiN/A2022-01-06 11:19:53.0

Spectrum ID Ratings