GNPS Library Spectrum CCMSLIB00005435752

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005435752
Compound NameEnterobactin
PIPieter Dorrestein
Data CollectorJulia Gauglitz
Pubmed
CAS Number
Original Submitterjgauglitz
Most Recent Revisorjgauglitz
Library QualityGold Spectrum
SmilesC1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O
InChIInChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
Structure
NPAtlas/MIBiG
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Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-LIBRARY:accession:CCMSLIB00005435752
Precursor M/Z670.164
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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1CommentEnterobactinPieter DorresteinM+HJulia Gauglitz670.164jgauglitz 2019-04-18 13:42:57.0

Spectrum ID Ratings