Dataset

Methotrexate

This MassBank record with Accession MSBNK-BAFG-CSL2311109157 contains the MS2 mass spectrum of Methotrexate with the InChIkey FBOZXECLQNJBKD-UHFFFAOYSA-N.

Chemical Info

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)
SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
InChI Key FBOZXECLQNJBKD-UHFFFAOYSA-N
Molecular Formula C20H22N8O5
Exact Mass 454.171 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311109157
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T11:30:57.753367
MetadataModified 2024-01-11T11:30:57.926376
MetadataPublished 2023-11-10
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables