GNPS Library Spectrum CCMSLIB00010007717

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00010007717
Compound Nameforesaconitine
PISang Hee SHIM Kyo Bin Kang
Data CollectorEunah JEONG Seungju SON
CAS Number73870-35-6
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesCCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=C(C=C7)OC)OC)OC(=O)C)OC)OC)COC
InChI"1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007717
Precursor M/Z628.35
Exact Mass627.341
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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1CommentforesaconitineSang Hee SHIM Kyo Bin KangM+HEunah JEONG Seungju SON628.35mpanitchpakdiN/A2022-05-13 11:03:45.0

Spectrum ID Ratings