| SpectraBase Spectrum ID |
GKS7pXYvDaN |
| Name |
Methotrexate artifact (+ME) MS2 |
| Comments |
F: ITMS + c ESI d w Full ms2 469.10 |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula |
C21H24N8O5 |
| InChI |
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34-2)7-8-15(30)31/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,32)(H,30,31)(H4,22,23,24,27,28) |
| InChIKey |
JYFDQHNTJJOKAS-UHFFFAOYSA-N |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
NC=1N=C(N=C2C1N=C(C=N2)CN(C1=CC=C(C=C1)C(NC(CCC(O)=O)C(OC)=O)=O)C)N |
| Sample Comments |
The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Sample Description |
Analyte Type: Parent |
| Source of Spectrum |
Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type |
ms2 |
| Technique |
ITMS |
