GNPS Library Spectrum CCMSLIB00010007710

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00010007710
Compound Namecrassicauline A
PISang Hee SHIM Kyo Bin Kang
Data CollectorEunah JEONG Seungju SON
CAS Number79592-91-9
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesCCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
InChI"1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SAM-SIK-KANG-LEGACY-LIBRARY:accession:CCMSLIB00010007710
Precursor M/Z644.343
Exact Mass643.336
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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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1Commentcrassicauline ASang Hee SHIM Kyo Bin KangM+HEunah JEONG Seungju SON644.343mpanitchpakdiN/A2022-05-13 11:03:45.0

Spectrum ID Ratings