| SpectraBase Compound ID | Flkl9XdxNLJ |
|---|---|
| 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 |
| InChIKey | FBOZXECLQNJBKD-ZDUSSCGKSA-N |
| Mol Weight | 454.45 g/mol |
| Molecular Formula | C20H22N8O5 |
| Exact Mass | 454.171316 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Hv6kZya7HYZ |
|---|---|
| Name | Methotrexate |
| CAS Registry Number | 59-05-2 |
| Collision Energy | 35 eV |
| Copyright | Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass | 454.171315835 u |
| Formula | C20H22N8O5 |
| 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 |
| InChIKey | FBOZXECLQNJBKD-ZDUSSCGKSA-N |
| Instrument Name | QStar XL, AB Sciex |
| Ion Polarity | P |
| Ionization Type | ESI+ |
| Molecular Weight | 454.447 g/mol |
| Nominal Mass | 454 u |
| Precursor Ion | [M+H]+ |
| Precursor m/z | 455.179 |
| SMILES | OC([C@](CCC(O)=O)(NC(C1=CC=C(N(CC2=CN=C3N=C(N=C(C3=N2)N)N)C)C=C1)=O)[H])=O |
| Selected Ion Charge | 1 |
| Source of Spectrum | Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type | ms2 |
| Synonyms | (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid |
| Technique | Q-TOF |
| Wiley ID | MSforID_+_550.6 |