Dataset

7-Hydroxymethotrexat; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU273105 contains the MS2 mass spectrum of 7-Hydroxymethotrexat with the InChIkey HODZDDDNGRLGSI-NSHDSACASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1
SMILES CN(CC1=NC2=C(N=C(N)N=C2N)N=C1O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI Key HODZDDDNGRLGSI-NSHDSACASA-N
Molecular Formula C20H22N8O6
Exact Mass 470.166 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-AU273105
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MetadataPublished 2019-05-30
Related Molecule
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5484402 PubChem
    CB0773414 ChemicalBook
    DTXSID70891503 EPA CompTox Dashboard
    CHEMBL3544661 ChEMBL
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    HY-130569 MedChemExpress
    J387.912G Nikkaji
    ZINC000008655696 ZINC
    132840 Brenda
    HMDB0061104 Human Metabolome Database
    PD060519 ProbesDrugs
    X019Z9S1DL FDA SRS
    36753408 eMolecules
    15356151 PubChem: Thomson Pharma
    5939-37-7 ACToR
    The data in this table is sourced from UniChem at EBI.