Dataset Information

GNPS - Malpighiaceae plants (9 species)

ABSTRACT: Analyses of 9 Brazilian Malpighiaceae species (leaves). Dried plant material were extracted, with EtOH80%. Positive and Negative ionization mode analises. LC-MS/MS performed in an Waters Acquity UPLC H-Class (Waters) using a Acquity BEH Shield RP18 reverse phase UHPLC column (1.7 um, 100 x 2.1 mm) and Xevo G2-XS QToF Mass Spectrometer (Waters) equipped with ESI source.

INSTRUMENT(S): Xevo G2 Q-Tof

ORGANISM(S): Byrsonima Intermedia Ptilochaeta Densiflora Banisteriopsis Laevifolia (ncbitaxon:1027070) Hiraea Restingae Amorimia Septentrionalis Mcvaughia Bahiana (ncbitaxon:151857) Barnebya Harleyi Niedenzuella Multiglandulosa Bunchosia Pallescens

SUBMITTER: Vanderlan da Silva Bolzani

PROVIDER: MSV000085121 | GNPS | Thu Mar 19 17:23:00 GMT 2020

REPOSITORIES: GNPS

ACCESS DATA

Publications

Can Statistical Evaluation Tools for Chromatographic Method Development Assist in the Natural Products Workflow? A Case Study on Selected Species of the Plant Family Malpighiaceae.

Mannochio-Russo Helena H Bueno Paula Carolina P PCP Bauermeister Anelize A de Almeida Rafael Felipe RF Dorrestein Pieter C PC Cavalheiro Alberto José AJ Bolzani Vanderlan S VS

Journal of natural products 20201116 11

Proper chromatographic methods may reduce the challenges inherent in analyzing natural product extracts, especially when utilizing hyphenated detection techniques involving mass spectrometry. As there are many variations one can introduce during chromatographic method development, this can become a daunting and time-consuming task. To reduce the number of runs and time needed, the use of instrumental automatization and commercial software to apply Quality by Design and statistical analysis autom ...[more]

PMID: 33196207

Similar Datasets

Project description:<p>The sample to be tested was fully ground into powder in the grinder, 50 mg of the sample was freeze-dried, 1000 μL of the extraction solution containing the inner target was added (methanol:acetonitrile:water, 2:2:1, v/v/v, internal standard concentration 20 mg/L) and vortex mixed for 30 s; then add the steel ball to the 45 Hz grinder for 10 min, ultrasonic 10 min; the sample to be tested is obtained after filtration. When detecting metabolites, metabolite determination was performed based on the LC-MS system, which mainly consists of Waters Acquity I-Class PLUS ultra-high performance liquid tandem and Waters Xevo G2-XS QTof high-resolution mass spectrometer. Meanwhile, the Waters Acquity UPLC HSS T3 column (1.8 um 2.1 x 100 mm) was used as the chromatographic column. Positive and negative ion modes were used to determine the metabolites. Mobile phase A: 0.1% formic acid aqueous solution; Mobile phase B: 0.1% acetonitrile formate. The mobile phase conditions of liquid chromatography were as follows: the flow rate was 400 μL/min, 0.0 min: 98% flow A, 2% flow B; 0.25 min: 98% flow A, 2% flow B, 10.0 min: 2% flow A, 98% flow B; 13.0 min: 2% flow A, 98% flow B; 13.1 min: 98% flow A, 2% flow B; 15.0 min: 98% flow A, 2% flow B. MSe mode controlled by acquisition software (MassLynx v4.2, Waters) was used for primary and secondary mass spectrum data acquisition. ESI ion source parameters are as follows: Capillary voltage, 2500 V (positive ion mode) or -2000 V (negative ion mode); Cone hole voltage, 30 V; Ion source temperature, 100 °C; Desolvent temperature, 500 °C; Air flow rate, 50 L/h; Desolvent gas flow rate, 800 L/h; Plastic-nucleus ratio (m/z) collection range 50-1200 m/z. In the qualitative and quantitative analysis of metabolites, the original data collected by MassLynx v4.2 were processed by the Progenesis QI software for peak extraction, peak alignment, and other data, and the metabolites were identified based on the Progenesis QI software online METLIN database. Then, based on the results of the total score, MS2 score, and mass error (ppm), the metabolites were qualitatively determined.</p>

Dataset Information

GNPS - Malpighiaceae plants (9 species)

Publications

Can Statistical Evaluation Tools for Chromatographic Method Development Assist in the Natural Products Workflow? A Case Study on Selected Species of the Plant Family Malpighiaceae.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure