GNPS Library Spectrum CCMSLIB00003739957

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00003739957
Compound NameCoelichelin
PIBandow
Data CollectorSenges
Pubmed
CAS Number
Original Submittermice
Most Recent Revisormice
Library QualityBronze Spectrum
SmilesCC(C(C(=O)N(CCCC(C(=O)O)NC(=O)C(CCCN(C=O)O)N)O)NC(=O)C(CCCN(C=O)O)N)O
InChI1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00003739957
Precursor M/Z566.28
Exact Mass565.271
Charge0
AdductM+H
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-LIBRARY
SPLASH Keynull-null-null-null
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Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentCoelichelinBandowM+HSenges566.28mice 2017-10-12 00:44:24.0

Spectrum ID Ratings