MassIVE MSV000092689

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Case study for MOSS algorithm: LC-MS raw data of bourbon

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Description

A Thermo Vanquish UPLC system (ThermoFisher, Waltham, MA, USA) coupled with a Hybrid Quadrupole Orbitrap Q Exactive mass spectrometer (ThermoFisher) was used for small molecule analysis of study samples. Bourbon molecules were separated using an Xbridge BEH Amide (2.5 um, 2.1 x 150 mm, Waters, Milford, MA, USA) column. The mobile phases consisted of solvents A and B, where A contained 5 mM ammonium acetate, 0.1% acetic acid in 90% H2O/10% acetonitrile (ACN) and B contained 5 mM ammonium acetate, 0.1% acetic acid in 10% H2O/90% ACN. A gradient of mobile phase injection was used for 20 minutes at a flow rate of 0.3 mL/min, starting with 30% of mobile phase A and increasing to 70% at 5 min. The proportion of mobile phase A was maintained at 70% until 9 min, and then started to decrease to 30% until 11 min. The percentage of solvent A was then kept at 70% until 20 min, after which it gradually returned to 30% to prepare for the next injection. To observe and prove the consistency of the instrument during testing and to enable data normalization, a pooled quality control (QC) was added to the sample tray after every ten sample injections in both sequences. A blank sample was added after each QC sample. [doi:10.25345/C5DZ03B9Z] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: Bourbon, Whiskey, Alcohol

Contact

Principal Investigators:
(in alphabetical order) 		Jiangjiang Zhu, Ohio State University, USA
Submitting User: Xrrrr98784
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