| Name | Value |
|---|---|
| InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) | |
| XSDQTOBWRPYKKA-UHFFFAOYSA-N | |
| C6H8ClN7O | |
| 229.047885556 | |
| ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N |
| External Identifier | Value |
|---|---|
| 2016-88-8 | |
| 2639 | |
| D07447 | |
| 16231 | |
| 15403 |
| Name | Value |
|---|---|
| 300 uL/min | |
| HB000108 | |
| 2018.09.08 | |
| Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany | |
| CC0 | |
| Copyright (C) 2018 | |
| Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9 | |
| 229.0479 | |
| LTQ Orbitrap XL Thermo Scientific | |
| LC-ESI-ITFT | |
| MS2 | |
| ESI | |
| HCD | |
| 25% (nominal) | |
| 15000 | |
| Kinetex Evo C18 2.6 um 50 x 2.1 mm | |
| 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min | |
| 0.757 min | |
| water with 0.1% formic acid | |
| methanol with 0.1% formic acid | |
| loess on assigned fragments and MS1 | |
| Peaks with additional N2/O included | |
| RMassBank 2.9.1 | |
| positive | |
| 0.80510413360894 | |
| 0.38717324698560773 | |
| 230.0552 | |
| [M+H]+ | |
| 2.8495595839525216 ppm | |
| -6.555559999981142E-4 Da |