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 |
---|---|
2609-46-3 | |
16231 |
Name | Value |
---|---|
HB002261 | |
2020.02.20 | |
CC0 | |
Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France | |
Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France | |
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 Fisher Scientific | |
LC-ESI-ITFT | |
MS2 | |
ESI | |
HCD | |
80% (nominal) | |
7500 | |
Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific | |
100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min | |
300 uL/min | |
water with 5% methanol and 0.1% acetic acid | |
methanol with 0.1% acetic acid | |
positive | |
1.7976902721945764 | |
0.6811865176330433 | |
230.0552 | |
[M+H]+ | |
2.8495595839525216 ppm | |
-6.555559999981142E-4 Da |