LC-MS raw dataset of Dendrobium extracts

<p class="MsoNormal"><span>Orbitrap mass spectrometry is one kind of high-</span><span>resolution mass analyzer containing </span><span>multistage </span><span>fragment monitoring, a selective fragmentation mode, and a personalized data acquisition method</span><span><span>, </span></span><span><span>which </span></span><span><span>i</span></span><span><span>s </span></span><span>widely applied in </span><span>p</span><span>harmacokinetic analysis, </span><span><span>t</span></span><span><span>he </span></span><span>food </span><span>industry</span><span>, environmental monitoring</span><span><span>,</span></span><span> and proteomi</span><span>cs. </span><span><span>Alkaloids are an important active ingredient in Dendrobium officinale, but there are few studies on their isolation and identification. Here, </span></span><span>a </span><span><span>c</span></span><span><span>om</span></span><span><span>bin</span></span><span><span>atio</span></span><span><span>n </span></span><span><span>meth</span></span><span><span>od </span></span><span>for </span><span><span>s</span></span><span><span>ep</span></span><span><span>a</span></span><span><span>ra</span></span><span><span>tin</span></span><span><span>g</span></span><span> and </span><span><span>de</span></span><span><span>tect</span></span><span><span>ing </span></span><span>alkaloids and </span><span><span>the</span></span><span><span>ir </span></span><span>precursors</span><span> </span><span>was </span><span>established. </span><span>T</span><span>he accurate mass </span><span>of the </span><span>components</span><span> separated by HPLC were determined using an </span><span>high resolution</span><span><span> </span></span><span>mass analyzer. </span><span>T</span><span>he multistage fragmentation </span><span><span>p</span></span><span><span>at</span></span><span><span>hway</span></span><span> of </span><span>alkaloids</span><span> w</span><span><span>as</span></span><span> </span><span>speculated</span><span><span> </span></span><span>based on a database-dependent retrieval method.</span></p> <p class="MsoNormal"><span><span>By using a SPE-HP</span></span><span><span>LC</span></span><span><span>-</span></span><span><span>M</span></span><span><span>S</span></span><span><span>/MS </span></span><span><span>method, the potential compounds were tentatively identified by aligning the accurate molecular weight with the METLIN and Dictionary of Natural Products databases. The chemical structures and main characteristic fragments of the potential compounds were further confirmed by retrieving the multistage mass spectra from the MassBank and METLIN databases.The Mass Frontier software was used to speculate the fragmentation pathway of the identified compounds. Seven alkaloids were separated and identified from </span></span><em><span><span>D. officinale</span></span></em><span><span>, which were mainly classified into five types (tropane alkaloids, tetrahydroisoquinoline alkaloids, quinolizidine alkaloids, piperidine alkaloids and spermidine alkaloids). Besides the alkaloids, forty-nine chemical substances, including guanidines, nucleotides, dipeptides, sphingolipids and nitrogen-containing glucosides, were concurrently identified. </span></span></p>