GNPS Library Spectrum CCMSLIB00000078020

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000078020
Compound NamePemetrexed
PIDorrestein
Data CollectorGarg_Neha
CAS Number"150399-23-8, 137281-23-3 (free base)"
Original Submitternegarg
Most Recent Revisornegarg
Library QualityGold Spectrum
SmilesC([C@H](NC(C1C=CC(=CC=1)CCC2=CNC3NC(=NC(C=32)=O)N)=O)CCC(=O)O[Na])(=O)O[Na]
InChIN/A
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078020
Precursor M/Z428.156
Exact Mass427.149
Charge1
Adduct[M+H]
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-SELLECKCHEM-FDA-PART2
SPLASH Keysplash10-03gj-1891400000-9f74f1c76f8bde03b286
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Spectrum Tags

Datasets ID
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TypeDescriptionDatabaseURLURLRemove Tag
checked only
1Drug ClassAntibioticlinkout

Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
checked only
1CommentPemetrexedDorrestein[M+H]Garg_Neha428.156negargN/A2014-04-30 16:05:07.0

Spectrum ID Ratings