GNPS - Extrato_guarana_Josiel_fev2023
Ontology highlight
ABSTRACT:
INSTRUMENT(S): micrOTOF-Q II
ORGANISM(S): Paullinia Cupana Var. Sorbilis (ncbitaxon:392746) Paullinia Cupana (ncbitaxon:392747)
SUBMITTER: 
Josiel do Nascimento Amazonas
PROVIDER: MSV000091435 | GNPS | Wed Mar 08 07:31:00 GMT 2023
REPOSITORIES: GNPS
Similar Datasets
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil.
The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis.
The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode. For analysis, a Luna 5u PFP2 100A column (15 cm x 2.00 mm) was used and the mobile phases with the solvents: A: 0.1% formic acid solution.
MS/MS parameters: capillary: 3500 volts; Scan: 120-1200m/z; Set nebulizer: 2Bar psi; Set dry Heater: 180 Celsius; Set dry gas: 9.0 L/ min.; Rolling Averages: 1cts.
2023-02-06 | MSV000091208 | MassIVE
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil. The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis. The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode. For analysis, a Luna 5u PFP2 100A column (15 cm x 2.00 mm) was used and the mobile phases with the solvents: A: 0.1% formic acid solution. MS/MS parameters: capillary: 3500 volts; Scan: 120-1200m/z; Set nebulizer: 2Bar psi; Set dry Heater: 180 Celsius; Set dry gas: 9.0 L/ min.; Rolling Averages: 1cts.
2023-02-07 | MSV000091217 | MassIVE
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil. The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis. The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode. For analysis, a Luna 5u PFP2 100A column (15 cm x 2.00 mm) was used and the mobile phases with the solvents: A: 0.1% formic acid solution. MS/MS parameters: capillary: 3500 volts; Scan: 120-1200m/z; Set nebulizer: 2Bar psi; Set dry Heater: 180 Celsius; Set dry gas: 9.0 L/ min.; Rolling Averages: 1cts.
2023-03-08 | MSV000091435 | MassIVE
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil. The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis. The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode. For analysis, a Luna 5u PFP2 100A column (15 cm x 2.00 mm) was used and the mobile phases with the solvents: A: 0.1% formic acid solution. MS/MS parameters: capillary: 3500 volts; Scan: 120-1200m/z; Set nebulizer: 2Bar psi; Set dry Heater: 180 Celsius; Set dry gas: 9.0 L/ min.; Rolling Averages: 1cts.
2023-02-07 | MSV000091217 | GNPS
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil.
The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis.
The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode. For analysis, a Luna 5u PFP2 100A column (15 cm x 2.00 mm) was used and the mobile phases with the solvents: A: 0.1% formic acid solution.
MS/MS parameters: capillary: 3500 volts; Scan: 120-1200m/z; Set nebulizer: 2Bar psi; Set dry Heater: 180 Celsius; Set dry gas: 9.0 L/ min.; Rolling Averages: 1cts.
2023-02-06 | MSV000091208 | GNPS
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil. The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis. The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode.
Luna5uPFP2;100A_15X2
Flx=0,1875 mL/minSSplit; P:1026 psi;F:30C;
C=1mg/mL(MeOH/H2O_1:1_0.1%ACF);Inj=10uL;
A(H2O+0.1%ACF)/B(ACN+0,1%ACF)HONEYWELL06/02
0-60_8-22%
60-62m_22-8%
62-70m _8%
injetor: MeOH/H2O_(0.1%ACF_1:1) (06-02-23)
Calib.:HCOONa 10mM_end
2023-04-15 | MSV000091719 | MassIVE
Project description:Cervicovaginal lavage (CVL)supernatants were heat inactivated for 30 minutes at 56°C before further processing. Total protein concentrations were determined using the Pierce Coomassie Plus (Bradford) Protein Assay (Thermo Scientific, Rockford, IL, USA). Sample protein content and volume were normalised with 25mM ammonium bicarbonate (ABC). Soluble proteins were precipitated using an equal volume of ice cold 30% (w/v) TCA in acetone and incubated at -20⁰C for 2 hours. Samples were centrifuged at 12,000g for 10 minutes (4⁰C) to pellet proteins. Pellets were washed three times with ice cold acetone and allowed to air dry. Further sample processing was performed as previously described (Armstrong et al, 2014) with minor modifications. Briefly, protein pellets were resuspended in 25 mM ABC, 0.05%(w/v) rapigest (Waters), reduced and alkylated. Digestion was performed with proteomic-grade trypsin (Sigma-Aldrich, St. Louis, MO, USA) at a protein:trypsin ratio of 50:1. Rapigest was precipitated by addition of trifluoroacetic acid to a final concentration of 0.5% (v/v). Peptide mixtures were analyzed by on-line nanoflow liquid chromatography using the nanoACQUITY-nLC system (Waters MS technologies) coupled to an LTQ-Orbitrap Velos (ThermoFisher Scientific, Bremen, Germany) mass spectrometer equipped with the manufacturer’s nanospray ion source. The gradient of the analytic column (nanoACQUITY UPLCTM BEH130 C18 15cm x 75µm, 1.7µm capillary column) consisted of 3-40% acetonitrile in 0.1% formic acid for 90 min then a ramp of 40-85% acetonitrile in 0.1% formic acid for 5min.
2016-03-15 | PXD003176 | Pride
Project description:Pretreated human follicular fluid was prepared for targeted metabolomics experiments. For this purpose, 12-point standard calibration curves in the respective range with reference material were measured, and the limit of detection (LOD) and limit of quantification (LOQ) for each neurotransmitter under investigation were calculated. LC-MS/MS was conducted by an ultra-performance liquid chromatography method using a Waters ACQUITY UPLC BEH C18 column (2.1 mm×100 mm, 1.7 µm, Waters, USA). The Waters acquisition UPLC was coupled to an API 4000 triple quadrupole mass spectrometer (AB SCIEX, USA). The mobile phase A buffer was 10% methanol in water (containing 0.1% formic acid), and the mobile phase B buffer was 50% methanol in water (containing 0.1% formic acid). The LC gradient elution was at a flow rate of 0.3 mL/min at 0-8.0 min and 0.4 ml/min at 8.0-17.5 min, then 10%-30% B at 0-6.5 min; 30%-100% B at 6.5-7 min; 100% B at 7-14min; and 100%-10% B at 14-17.5min. The injection volume was 5 µl and the column temperature was set to 40 °C. Twenty-three metabolites (Ach: Acetylcholine chloride; Gln: Glutamine; Glu: Glutamate; His: L-Histidine; NE: norepinephrine; Tyr:Tyrosine; Trp:Tryptophan; Kyn: Kynurenine; GABA: 4-Aminobutyric acid;HisA:Histamine; PA:Picolinic acid;TyrA:Tyramine;DA:Hydroxytyramine hydrochloride; TrpA:Tryptamine;5-HT:Serotonin hydrochloride;E:Adrenaline hydrochloride;KynA:Kynurenic acid;5-HIAA:5-Hydroxyindole-3-acetic acid;DOPA:Levodopa;XA:Xanthurenic acid;VWA:Vanillymandelic Acid; 5-HTTP:5-Hydroxytryptophan;MT:Melatonine)were simultaneously reported in LC-MS/MS multiple reaction monitoring (MRM) mode. Data analysis was performed with Analyst 1.6 software.
2022-08-12 | PXD031560 | Pride
Project description:The guarana extracts were submitted to liquid chromatography analysis coupled with mass spectrometry at the Analytical Center of the Thematic Laboratory of Chemistry of Natural Products-CALTQPN at INPA-Brazil. The extract samples obtained were prepared by weighing them in Eppendorf tubes and solubilizing them in a mixture of MeOH (0.1% formic acid) and 0.1% formic acid solution, in a 1:1 ratio, having the final concentration of 1 mg/mL. Finally, the tubes were centrifuged and transferred to vials for further analysis. The equipment used was a Liquid Chromatograph (Shimadzu, Japan) coupled to a high-resolution Time-of-flight mass spectrometer (MicroTOF QII model, Bruker Daltonics, Bremen, Germany), with an ESI-type ionization source in negative mode.
Luna5uPFP2;100A_15X2
Flx=0,1875 mL/minSSplit; P:1026 psi;F:30C;
C=1mg/mL(MeOH/H2O_1:1_0.1%ACF);Inj=10uL;
A(H2O+0.1%ACF)/B(ACN+0,1%ACF)HONEYWELL06/02
0-60_8-22%
60-62m_22-8%
62-70m _8%
injetor: MeOH/H2O_(0.1%ACF_1:1) (06-02-23)
Calib.:HCOONa 10mM_end
2023-04-15 | MSV000091719 | GNPS
Project description:The industrial solvent trichloroethylene (TCE) produces a marked formic aciduria in male and female F344 rats and in male C57Bl mice following single or multiple dosing. The two major metabolites of TCE formed by cytochromes P450 metabolism also produce formic aciduria. The quantity of formic acid excreted was about 2-fold higher following trichloroacetic acid (TCA) compared to trichloroethanol (TCE-OH) or TCE, at similar doses of 16mg/kg/day for 3 days. Prior treatment of male F344 rats with 1-aminobenzotriazole a cytochrome P450 inhibitor, followed by TCE, completely prevented the formic aciduria but had no effect on formic acid excretion produced by TCA, suggesting TCA is the proximate metabolite producing this response. Metabolism of formic acid is largely controlled by the vitamin B12 –dependent methionine salvage pathway. Transcriptomic analysis on the liver of rats dosed with 16mg/kg/day TCE for three days when compared to control liver showed nine differentially expressed genes, of particular interest was the down regulation of LMBRD1 involved in the conversion of vitamin B12 into one of two molecules, methylcobalamin (CH3Cbl) or S-adenosylcobalamin (AdoCbl). Administration of CH3Cbl or hydroxocobalamin for 3 days to rats given a single dose of TCE, lead to a reduction in formic acid in their urine. Similarly, rats given TCE followed by L-methionine for 3 days excreted less formic acid in their urine. These findings suggest an effect on the vitamin B12 –dependent methionine salvage pathway. This was supported by the finding that hepatic methionine synthase, which converts homocysteine to methionine, was inhibited following three large daily dose of TCE. We propose that TCE metabolites interact with the vitamin B12 -dependent methionine salvage pathway leading to tetrahydrofolate deficiency and increased excretion of formic acid in rat urine.
2020-11-20 | GSE122664 | GEO