Dataset

Methotrexate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU273001 contains the MS2 mass spectrum of Methotrexate with the InChIkey FBOZXECLQNJBKD-ZDUSSCGKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
SMILES CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Key FBOZXECLQNJBKD-ZDUSSCGKSA-N
Molecular Formula C20H22N8O5
Exact Mass 454.171 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU273001
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Maintainer
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MetadataPublished 2019-05-30
Related Molecule
  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    44185 ChEBI
    MCULE-6523054194 Mcule
    SCHEMBL3711 SureChEMBL
    91627 Brenda
    3613 Brenda
    132028 Brenda
    49198 Brenda
    methotrexate DailyMed
    138514 Brenda
    241 Brenda
    HMDB0014703 Human Metabolome Database
    CB2739302 ChemicalBook
    9550 Brenda
    14760074 PubChem: Thomson Pharma
    126941 PubChem
    PD002823 ProbesDrugs
    80020728 NMRShiftDB
    YL5FZ2Y5U1 FDA SRS
    LSM-5690 LINCS
    51865-79-3 ACToR
    Abitrexate Selleck
    14808762 PubChem: Thomson Pharma
    476359 eMolecules
    MTX PDBe
    CHEMBL34259 ChEMBL
    22395177 PubChem: Drugs of the Future
    DB00563 DrugBank
    C01937 KEGG Ligand
    CL-14377 clinicaltrials
    XATMEP clinicaltrials
    RASUVO clinicaltrials
    CL 14377 clinicaltrials
    NSC-740 clinicaltrials
    HY-14519 MedChemExpress
    229642 Brenda
    DTXSID4020822 EPA CompTox Dashboard
    ZINC000001529323 ZINC
    4674 Guide to Pharmacology
    4815 Guide to Pharmacology
    J2.334E Nikkaji
    DOJZAD CCDC
    18050 BindingDB
    66082 BindingDB
    229641 Brenda
    CB2704227 ChemicalBook
    METHOTREXATE DailyMed
    METHOTREXATE SODIUM rxnorm
    REDITREX rxnorm
    OTREXUP rxnorm
    METHOTREXATE rxnorm
    XATMEP rxnorm
    TREXALL rxnorm
    RASUVO rxnorm
    ABITREXATE clinicaltrials
    MEXATE clinicaltrials
    METHOTREXATE clinicaltrials
    METHOTREXATE SODIUM clinicaltrials
    ADX-2191 clinicaltrials
    TREXALL clinicaltrials
    FOLEX clinicaltrials
    39751 Brenda
    220748 Brenda
    1751 DrugCentral
    PA450428 PharmGKB
    The data in this table is sourced from UniChem at EBI.