GNPS Library Spectrum CCMSLIB00005464524

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005464524
Compound NameCDP-ETHANOLAMINE
PIDorrestein
Data CollectorKelly Weldon
CAS Number3036-18-8 FREE BASE
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O
InChI"InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-MSMLS:accession:CCMSLIB00005464524
Precursor M/Z447.068
Exact Mass446.06
Charge1
AdductM+H
Ion SourceESI
InstrumentOrbitrap
Ion ModePositive
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Library MembershipGNPS-MSMLS
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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1CommentCDP-ETHANOLAMINEDorresteinM+HKelly Weldon447.068mpanitchpakdiN/A2019-11-06 14:41:08.0

Spectrum ID Ratings