GNPS Library Spectrum CCMSLIB00010007700

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00010007700
Compound Nameaconitine
PISang Hee SHIM Kyo Bin Kang
Data CollectorEunah JEONG Seungju SON
CAS Number302-27-2
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesCCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
InChI"1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007700
Precursor M/Z646.325
Exact Mass645.315
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
Spectrum Provenance Input FileDownload Provenance File
Download Library Spectrum PeaksDownload Spectrum Peaks
Library MembershipGNPS-SAM-SIK-KANG-LEGACY-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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1CommentaconitineSang Hee SHIM Kyo Bin KangM+HEunah JEONG Seungju SON646.325mpanitchpakdiN/A2022-05-13 11:03:45.0

Spectrum ID Ratings