GNPS Library Spectrum CCMSLIB00005720334

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005720334
Compound NameDIHYDROFOLATE
PIAndrew D. Patterson
Data CollectorPhilip Smith
Pubmed98792
CAS Number 4033-27-6
Original Submittermpanitchpakdi
Most Recent Revisormpanitchpakdi
Library QualityGold Spectrum
SmilesC1C(=NC2=C(N1)NC(=NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI"InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1"
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:PSU-MSMLS:accession:CCMSLIB00005720334
Precursor M/Z444.163
Exact Mass443.155
Charge1
Adduct[M+H]+
Ion SourceESI
InstrumentqTof
Ion ModePositive
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Library MembershipPSU-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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1CommentDIHYDROFOLATEAndrew D. Patterson[M+H]+Philip Smith444.163mpanitchpakdi987922020-04-10 13:26:10.0

Spectrum ID Ratings