GNPS Library Spectrum CCMSLIB00005435753

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435753
Compound NameVibriobactin
PIPieter Dorrestein
Data CollectorJulia Gauglitz
Pubmed
CAS Number
Original Submitterjgauglitz
Most Recent Revisorjgauglitz
Library QualityGold Spectrum
SmilesCC1C(N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)NCCCN(CCCNC(=O)C3=C(C(=CC=C3)O)O)C(=O)C4C(OC(=N4)C5=C(C(=CC=C5)O)O)C
InChIInChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/t18-,19+,26+,27-/m0/s1
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005435753
Precursor M/Z706.286
Exact Mass0.0
Charge1
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 Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
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1CommentVibriobactinPieter DorresteinM+HJulia Gauglitz706.286jgauglitz 2019-04-18 13:45:30.0

Spectrum ID Ratings