GNPS Library Spectrum CCMSLIB00000078048

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00000078048
Compound NameAbitrexate (Methotrexate)
PIDorrestein
Data CollectorGarg_Neha
CAS Number59-05-2
Original Submitternegarg
Most Recent Revisornegarg
Library QualityGold Spectrum
SmilesN1=C(N=C2C(=C1N)N=C(C=N2)CN(C3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(=O)O)=O)C)N
InChIN/A
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-SELLECKCHEM-FDA-PART2:accession:CCMSLIB00000078048
Precursor M/Z455.179
Exact Mass454.171
Charge1
Adduct[M+H]
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
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Library MembershipGNPS-SELLECKCHEM-FDA-PART2
SPLASH Keysplash10-0a4i-1819500000-3159955c0d961d305b13
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Spectrum Tags

Datasets ID
Hits 1 ~ 1 out of 1     Go to   
TypeDescriptionDatabaseURLURLRemove Tag
checked only
1Drug ClassAntibioticlinkout

Spectrum Annotation History

Spectrum Annotations and Comments
Hits 1 ~ 1 out of 1     Go to   
CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
checked only
1CommentAbitrexate (Methotrexate)Dorrestein[M+H]Garg_Neha455.179negargN/A2014-04-30 16:05:07.0

Spectrum ID Ratings