| SpectraBase Compound ID | 2YU5mzHST1R |
|---|---|
| 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) |
| InChIKey | FBOZXECLQNJBKD-UHFFFAOYSA-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 | ASQMF3LmAbG |
|---|---|
| Name | Methotrexate_neg |
| CAS Registry Number | 59-05-2 |
| Collision Gas | N2 |
| Comments | FTMS - p ESI d Full ms2 [email protected] [50.00-480.00] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| 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) |
| InChIKey | FBOZXECLQNJBKD-UHFFFAOYSA-N |
| Inlet Type | UHPLC |
| Instrument Name | Thermo Fisher Q Exactive Orbitrap |
| Ion Polarity | N |
| Ionization Type | HESI |
| Precursor Ion | [M-H]- |
| SMILES | NC=1N=C(N=C2C1N=C(C=N2)CN(C1=CC=C(C=C1)C(NC(CCC(O)=O)C(O)=O)=O)C)N |
| Sample Comments | The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Selected Ion Charge | -1 |
| Source of Spectrum | Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
| Spectrum Type | ms2 |
| Technique | HCD |