Datasets Comparison

This data set includes the raw files for methanolic extracts of Clitoria ternatea and Dianella revoluta run in UPLC-ESI-MS/MS which we obtained for the purpose of qualitatively identifying anthocyanin and flavonol molecules.

153mg of Dianella revoluta were washed and dried, flash frozen with liquid nitrogen and homogenized with a 1:9:90 Formic Acid:Water:Methanol (v/v%) extraction buffer. On day of analysis, extract was diluted ten-fold with 1% formic acid (v/v % in water), centrifuged, and transfered to an LC-MS vial. 200mg of Clitoria ternatea were washed and dried, flash frozen with liquid nitrogen and homogenized with a 1:9:90 Formic Acid:Water:Methanol (v/v%) extraction buffer. On day of analysis, extract was diluted 40-fold with 1% formic acid (v/v % in water), centrifuged, and transfered to an LC-MS vial. Extracted pigment samples were analyzed using a Waters (Milford, Massachusetts, USA) Xevo G2-XS QToF UPLC-MS/MS system with ACQUITY (Milford, Massachusetts, USA) UPLC Premier. Compound separation was performed using an ACQUITY PREMIER CSH Phenyl-Hexyl column (1.7 µM 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, USA) and mobile phase B was 100% acetonitrile, LC/MS grade, from Fisher Scientific (Fair Lawn, New Jersey, USA). The flow rate was set to 0.4 mL/min and the gradient was non-linear with composition as follows: 0-3 min, 0-10% B; 3-23 min, 10-40% B; 23-26 min, 40-100% B; 28-30 min, 100-0% B. One sample injection was used per sample run with an injection volume of 10 µL. Data were collected in triplicate. Electrospray ionization (ESI) was employed in both positive and negative modes. Time-of-flight (TOF) mass spectra in the m/z range 100 - 2000 and MS/MS scans in the m/z range 50 - 2000 were obtained with fast data-dependent acquisition (FDDA) in centroid mode. MS1 survey scans were every 0.2 sec. and MS/MS scans were 0.8 sec. MS Waters AutoCat V1 was used to create a cumulative exclusion list that compiled a list of previously analyzed ions over the course of three replicate experiments. Peak exclusion criteria excluded masses for 2 seconds within 100 mDa of previously selected ions as well as excluding ions from 50 - 250 Da. Other mass spectrometry (MS) 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 2kV (negative mode); and ramp 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) in a 10 sec interval with a 0.25 sec scan time.

Mass Spectrometry, Liquid Chromatography, Asphodelaceae, Flavonoid, Anthocyanin

Creative Commons Attribution 4.0 International

This data set includes the raw files for methanolic extracts of Clitoria ternatea and Dianella revoluta run in UPLC-ESI-MS/MS which we obtained for the purpose of qualitatively identifying anthocyanin and flavonol molecules.

153mg of Dianella revoluta were washed and dried, flash frozen with liquid nitrogen and homogenized with a 1:9:90 Formic Acid:Water:Methanol (v/v%) extraction buffer. On day of analysis, extract was diluted ten-fold with 1% formic acid (v/v % in water), centrifuged, and transfered to an LC-MS vial. 200mg of Clitoria ternatea were washed and dried, flash frozen with liquid nitrogen and homogenized with a 1:9:90 Formic Acid:Water:Methanol (v/v%) extraction buffer. On day of analysis, extract was diluted 40-fold with 1% formic acid (v/v % in water), centrifuged, and transfered to an LC-MS vial. Extracted pigment samples were analyzed using a Waters (Milford, Massachusetts, USA) Xevo G2-XS QToF UPLC-MS/MS system with ACQUITY (Milford, Massachusetts, USA) UPLC Premier. Compound separation was performed using an ACQUITY PREMIER CSH Phenyl-Hexyl column (1.7 µM 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, USA) and mobile phase B was 100% acetonitrile, LC/MS grade, from Fisher Scientific (Fair Lawn, New Jersey, USA). The flow rate was set to 0.4 mL/min and the gradient was non-linear with composition as follows: 0-3 min, 0-10% B; 3-23 min, 10-40% B; 23-26 min, 40-100% B; 28-30 min, 100-0% B. One sample injection was used per sample run with an injection volume of 10 µL. Data were collected in triplicate. Electrospray ionization (ESI) was employed in both positive and negative modes. Time-of-flight (TOF) mass spectra in the m/z range 100 - 2000 and MS/MS scans in the m/z range 50 - 2000 were obtained with fast data-dependent acquisition (FDDA) in centroid mode. MS1 survey scans were every 0.2 sec. and MS/MS scans were 0.8 sec. MS Waters AutoCat V1 was used to create a cumulative exclusion list that compiled a list of previously analyzed ions over the course of three replicate experiments. Peak exclusion criteria excluded masses for 2 seconds within 100 mDa of previously selected ions as well as excluding ions from 50 - 250 Da. Other mass spectrometry (MS) 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 2kV (negative mode); and ramp 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) in a 10 sec interval with a 0.25 sec scan time.

Mass Spectrometry, Liquid Chromatography, Asphodelaceae, Flavonoid, Anthocyanin

Creative Commons Attribution 4.0 International