Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ ZENODOarrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2026
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2026
License: CC BY
Data sources: Datacite
versions View all 2 versions
addClaim

MS-Net: Multi-Similarity based network annotation for untargeted metabolomics: Raw LC-MS data and processing outputs from Cannabis extract

Authors: Marti, Guillaume;

MS-Net: Multi-Similarity based network annotation for untargeted metabolomics: Raw LC-MS data and processing outputs from Cannabis extract

Abstract

Raw LC-MS data in POS and NEG mode acquired from Cannabis extracts. Outputs from MZmine processing and in silico annotation (Sirius) are also available and ready for MS-Net. Acquisition method: Chromatographic separation was carried out on a Vanquish UHPLC system (Thermo Fisher Scientific, Waltham, MA, USA) equipped with a Luna Omega Polar C18 analytical column (150 × 2.1 mm, 1.6 µm; Phenomenex, Torrance, CA, USA). The chromatographic system was coupled with a Vanquish Diode Array Detector (DAD), a Charged Aerosol Detector (CAD) and a Q-exactive Plus mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA). A dual-pump system was installed, where the first pump managed the separation at the column Level, and the second pump system generated a counter-gradient at the column outlet to maintain a constant mixture of 50% water and 50% acetonitrile. The separation was performed at a flow rate of 0.4 mL·min⁻¹ and at a column oven temperature of 40 °C, using a mobile phase composed of H₂O + 0.05% formic acid (A) and acetonitrile + 0.05% formic acid (B). A 1 µL injection of extracts at 10 mg·mL⁻¹ was introduced into the system. The applied gradient was as follows: 0 to 0.5 min, 2% B; 0.5 to 18 min, 98% B; 18 to 21 min, 98% B; 21 to 21.5 min, 2% B; and 21.4 to 24 min, 2% B. Mass spectrometry detection was performed using a Q Exactive Plus instrument equipped with a heated electrospray ionization source (HESI-II) operating in positive and negative ionization modes with a resolution of 35,000 (MS1) and 17,500 (MS2). The collision energy was set to 10, 20, and 40 eV in stepped mode for data-dependent MS/MS acquisition. The capillary temperature was 300°C, and the mass scan range was 100–1,500 m/z for both MS1 and MS2. Data-dependent acquisition targeted the four most intense precursor ions per scan cycle.

Related Organizations
Keywords

Cannabis/chemistry, Liquid Chromatography-Mass Spectrometry

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    0
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Average
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average