LC-MS raw dataset of Dendrobium extracts

Orbitrap mass spectrometry is one kind of high-resolution mass analyzer
containing multistage fragment monitoring, a selective fragmentation mode,
and a personalized data acquisition method, which is widely applied in
pharmacokinetic analysis, the food industry, environmental
monitoring, and proteomics. Alkaloids are an important
active ingredient in Dendrobium officinale, but there are few studies on
their isolation and identification. Here, a combination method
for separating and detecting alkaloids and their
precursors was established. The accurate mass of the
components separated by HPLC were determined using an high
resolution mass analyzer. The multistage fragmentation pathway of
alkaloids was speculated based on a database-dependent
retrieval method. By using a SPE-HPLC-MS/MS 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 D. officinale, 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.