MassIVE MSV000098734

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Raw Data for Anthocyanin identification from mixed flavonoid populations in flowers by positive and negative mode LCMSMS

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Description

Anthocyanin identification from mixed flavonoid populations in flowers by positive and negative mode LC-MS/MS. This data set includes the raw files for methanolic extracts of Clitoria ternatea and Viola sororia run in LC-MS/MS which we obtained for the purpose of qualitatively identifying anthocyanin and flavonol molecules present in such flowering plants. Extracted pigment samples were analyzed using a Waters (Milford, Massachusetts) Xevo TQ Absolute UPLC-MS/MS system with ACQUITY (Milford, Massachusetts) UPLC Premier. Compound separation was performed using an ACQUITY PREMIER CSH Phenyl-Hexyl column (1.7 uM VanGuard Fl 2.1 x 50 mm Column) with a column temperature set to 50 C. Mobile phase A was composed of 0.1% formic acid from Macron (Radnor, Pennsylvania) and mobile phase B was 100% acetonitrile, LC/MS grade from Fisher Scientific (Fair Lawn, New Jersey). The flow rate was set to 0.4 mL/min and the gradient was non linear with composition as follows: 0-2 min, 0-10% B; 3-23 min, 10-40% B; 23-26 min, 40-100% B; 28-30 min, 100-0% B. Electrospray ionization was employed in both positive and negative modes. Time of- flight mass spectra in the m/z range 100- 1200 and MS/MS scans in the m/z range 50- 2000 were obtained with fast data-dependent acquisition in centroid mode. Other mass spectrometry conditions were all as follows: nitrogen gas temperature, 350 C; drying gas flow rate, 800 L/hr; cone gas, 50 L/hr; cone voltage, 75 V; capillary voltage, 3 kV (positive mode) and 2 kV (negative mode); and collision energy, 10- 100 V. The mass axis was calibrated using a solution of sodium formate clusters ranging from 50-2000 Da. The instrument was calibrated real time with internal calibrant (LockSpray Leucine-Enkephalin Single Point MS) every 10 seconds. [doi:10.25345/C59C6SD46] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: anthocyanins ; Viola sororia ; Clitoria ternatea ; cyanidin ; delphinidin ; myricetin ; pigments ; DatasetType:Metabolomics

Contact

Principal Investigators:
(in alphabetical order) 		Rachel W. Martin, University of California Irvine, United States
Submitting User: kscampos
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