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2021_GCMS_106_2_H2.d.zip</Other><Other>ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14608/FILES/RAW_FILES/2020_QTOF_B_3.8.d.zip</Other><Other>ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14608/FILES/RAW_FILES/2020_QTOF_156_2.d.zip</Other><Other>ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14608/FILES/RAW_FILES/2020_QTOF_95_1.d.zip</Other><Other>ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14608/FILES/RAW_FILES/2020_GCMS_106-2A.d.zip</Other></files><type>primary</type></body><statusCode>OK</statusCode><statusCodeValue>200</statusCodeValue></file_versions><scores/><additional><ftp_download_link>ftp://ftp.ebi.ac.uk/pub/databases/metabolights/studies/public/MTBLS14608</ftp_download_link><metabolite_identification_protocol>&lt;p>For UHPLC-QTOF/MS&amp;nbsp;data, peak detection and integration were performed using a library-matching approach in which observed spectra were compared to reference spectra containing multiple m/z values and relative abundances. Compound identification was supported by agreement in accurate mass, isotopic pattern, and retention time.&lt;/p>&lt;p>&lt;br>&lt;/p>&lt;p>Analysis of HS-SPME-GC-MS&amp;nbsp; data was performed on Agilent MassHunter Qualitative and Quantitative packages (versions 10.0).&amp;nbsp;Compounds were identified using NIST mass spectrum matches and Kovats retention indices (RI). Relative abundances were calculated by normalizing compound peak areas to the peak area of the 2-octanol internal standard.&lt;/p></metabolite_identification_protocol><repository>MetaboLights</repository><study_status>Public</study_status><ptm_modification></ptm_modification><instrument_platform>Liquid Chromatography MS - negative - reverse-phase</instrument_platform><instrument_platform>Gas Chromatography MS - positive - high-polarity</instrument_platform><chromatography_protocol>&lt;p>UHPLC-QTOF/MS analysis was conducted on an Agilent 1290 UHPLC coupled to an Agilent 6545 QTOF mass spectrometer with an Agilent Dual ESI Jet Stream source in negative ion mode. Separation was achieved using an Agilent Poroshell 120 phenyl-hexyl column (2.1x 150 mm, 2.7&amp;nbsp;mm) with an Agilent Poroshell 120 phenyl-hexyl (2.1 x 5 mm, 2.7&amp;nbsp;mm) guard column at 40°C. Mobile phases consisted of water with 0.1% acetic acid (A) and acetonitrile with 0.1% acetic acid (B) delivered at 0.42 mL/min. The gradient program increased from 5% B to 20% over 5 minutes, held at 20% B for 13 minutes, then ramped up to 90% B over 4 minutes before returning to initial conditions for equilibration of the column.&amp;nbsp;Samples were injected at a volume of 9 µL.&amp;nbsp;&lt;/p>&lt;p>&lt;br>&lt;/p>&lt;p>Chromatographic separation for HS-SPME-GC-MS&amp;nbsp;utilized a DB-Wax ETR capillary column (30 m, 0.25 mm i.d., 0.25 μm film thickness) with helium as the carrier gas&amp;nbsp;at a constant flow of 0.90 mL/min. The oven temperature program began at&amp;nbsp;40°C for 5 min, ramped at 3°C/min to 180°C, then 30°C/min to 260°C with a final hold of 10 min.&amp;nbsp;&lt;/p></chromatography_protocol><publication>Haplotype-specific expression of a terpene synthase underlies linalool variation in the grapevine cultivar Riesling. 10.64898/2026.04.26.720724.</publication><submitter_affiliation>University of California Davis</submitter_affiliation><submitter_affiliation>UC Davis</submitter_affiliation><submitter_name>Jerry Lin</submitter_name><submitter_name>Noe Cochetel</submitter_name><organism_part>berry</organism_part><organism_part>mixture</organism_part><organism_part>solvent</organism_part><technology_type>mass spectrometry assay</technology_type><disease></disease><extraction_protocol>&lt;p>Samples for glycoside analysis were extracted according to the solid-phase extraction (SPE) method used by Hjelmeland et al.&amp;nbsp;(Hjelmeland&amp;nbsp;et al., 2015). Five g of previously prepared homogenized berry powder were added to 5 mL of 50 mM sodium citrate (pH 5) and vortexed. After thawing, samples were centrifuged at 4°C and 4100 x&amp;nbsp;g&amp;nbsp;for 15 minutes. 5 mL of supernatant were transferred to clean Falcon tubes with 50 μl of 10,000 mg/L decyl-b-D-glucopyranoside internal standard. Solid phase extractions were performed in 96-well C18 phase Agilent plates with 100 mg bed mass per plate using a 96-well acrylic vacuum manifold. The plates were conditioned with methanol and 18 MΩ water, and the samples were washed and eluted as outlined with 1 mL of methanol. Samples were then stored at -80°C until analysis. Analysis of glycoside samples occurred no more than two weeks after extraction.&amp;nbsp;&lt;/p>&lt;p>&lt;br>&lt;/p>&lt;p>Volatile compounds were analyzed semi-quantitatively using the HS-SPME-GC-MS protocol used by&amp;nbsp;(Hendrickson&amp;nbsp;et al., 2016). Analysis of all samples used an Agilent 6890N gas chromatograph coupled to a 5975 mass selective detector (Agilent, Santa Clara, CA, USA) with an MPS2 autosampler (Gerstel, Mülheim an der Ruhr, Germany).&amp;nbsp;Berry samples were analyzed in duplicate for a total of 6 samples per genotype (2 technical replicates of the 3 block replicates). For each sample, 20 (± 0.20) g of frozen homogenized powder were measured into 50mL polypropylene centrifuge tubes with 5 mL of 1.0 M sodium citrate adjusted with HCl to pH 6. The mixture was homogenized and allowed to thaw completely before centrifuging for 15 min at 4°C and 5,000 rpm. Two 10mL aliquots of supernatant were pipetted into 20 mL amber headspace vials with 5 mg of NaCl and spiked with 50μl each of 10 mg/L 2-octanol and 2-undecanone dissolved in 100% ethanol as internal standards. All samples were immediately capped with 20 mm crimp caps with PTFE/silicone septa (Supelco, Bellefonte, PA, USA) and analyzed within 24 hours of extraction. Sample order was randomized for each run.&lt;/p>&lt;p>&lt;br>&lt;/p>&lt;p>The MPS2 sampling sequence was programmed so that berry samples were equilibrated at 30°C for 5 min with agitation in the MPS2 incubator prior to extraction using a 23-gauge syringe, 1 cm polydimethylsiloxane (PDMS) SPME fiber for 45 minutes at 30°C and 250 rpm. The fiber was thermally desorbed in the GC inlet at 260°C operating in splitless mode.&lt;/p></extraction_protocol><organism>blank</organism><organism>reference compound</organism><organism>Vitis vinifera</organism><full_dataset_link>https://www.ebi.ac.uk/metabolights/MTBLS14608</full_dataset_link><author>Jerry Lin. University of California, Davis. ndcochetel@ucdavis.edu.</author><author>Noe Cochetel. University of California, Davis. jerlin@ucdavis.edu.</author><author>Dario Cantu. University of California, Davis. dacantu@ucdavis.edu.</author><data_transformation_protocol>&lt;p> Relative abundances were calculated by normalizing compound peak areas to the peak area of the internal standard.&lt;/p></data_transformation_protocol><study_factor>Genotype</study_factor><submitter_email>jerlin@ucdavis.edu</submitter_email><submitter_email>ndcochetel@ucdavis.edu</submitter_email><sample_collection_protocol>&lt;p>Berries from the RxCS population were collected for volatile and glycoside analysis from 128 genotypes in 2020 and from a subset of 8 genotypes in 2021. Berries were sampled from the two parent cultivars in both years. For the 2020 data set, berries were sampled once or twice a week starting 11 weeks post-anthesis to track sugar accumulation. Collection for chemical analysis occurred when the average Brix reached 23°Brix or when sugar levels plateaued for three consecutive samplings. Approximately 150g of berries were collected by snipping off individual berries from multiple clusters. Each block replicate consisted of pooled berries from the three replicate vines of each genotype. Berries were frozen in liquid nitrogen and stored at -80° until further processing. The 2021 samples were collected in the same manner at two time points: 14 weeks post anthesis (Preharvest) and at full ripeness as determined with the same methodology as in 2020 (Harvest). Homogenized frozen tissue for HS-SPME-GC-MS and UHPLC-QTOF/MS analysis was prepared according to the protocol described by&amp;nbsp;(Hjelmeland&amp;nbsp;et al., 2015). Approximately 60g of whole frozen berries with pedicels removed were weighed and cooled in liquid nitrogen to facilitate grinding. An A11 Basic Grinder (IKA, Staufen, Germany) was used to homogenize the berries to a fine powder. Subsequently, the powder was transferred into 50mL Falcon tubes and refrozen in liquid nitrogen. Homogenized samples were then stored at -80°C until extraction. Samples were collected for RNA extraction in 2021 from the eight progeny genotypes and both parent cultivars concurrently with collection for metabolite analysis. Three replicates of each genotype were collected, one per block. Each sample consisted of a pool of 30 berries collected from three vines. Berries were kept cool during transport. Pedicels and seeds were removed and samples frozen in liquid nitrogen before storage at -80°C until extraction. 1&lt;/p></sample_collection_protocol><omics_type>Metabolomics</omics_type><study_design>Metabolomics</study_design><study_design>berry</study_design><study_design>blank</study_design><study_design>MassHunter Data Acquisition</study_design><study_design>targeted analysis</study_design><study_design>Agilent software</study_design><study_design>solvent blank</study_design><study_design>Agilent 5975 MSD</study_design><study_design>Agilent 6890 GC</study_design><study_design>terpene</study_design><study_design>University of California, Davis</study_design><study_design>glycoside</study_design><study_design>Vitis vinifera</study_design><study_design>Agilent 6545 Q-TOF</study_design><study_design>semi-targeted analysis</study_design><study_design>experimental sample</study_design><study_design>reference compound</study_design><study_design>mixture</study_design><study_design>Agilent 1290 Infinity II UHPLC</study_design><study_design>solvent</study_design><study_design>MassHunter Quantitative Analysis</study_design><curator_keywords>Metabolomics</curator_keywords><curator_keywords>berry</curator_keywords><curator_keywords>blank</curator_keywords><curator_keywords>MassHunter Data Acquisition</curator_keywords><curator_keywords>targeted analysis</curator_keywords><curator_keywords>Agilent software</curator_keywords><curator_keywords>solvent blank</curator_keywords><curator_keywords>Agilent 5975 MSD</curator_keywords><curator_keywords>Agilent 6890 GC</curator_keywords><curator_keywords>terpene</curator_keywords><curator_keywords>University of California, Davis</curator_keywords><curator_keywords>glycoside</curator_keywords><curator_keywords>Vitis vinifera</curator_keywords><curator_keywords>Agilent 6545 Q-TOF</curator_keywords><curator_keywords>semi-targeted analysis</curator_keywords><curator_keywords>experimental sample</curator_keywords><curator_keywords>reference compound</curator_keywords><curator_keywords>mixture</curator_keywords><curator_keywords>Agilent 1290 Infinity II UHPLC</curator_keywords><curator_keywords>solvent</curator_keywords><curator_keywords>MassHunter Quantitative Analysis</curator_keywords><mass_spectrometry_protocol>&lt;p>Mass spectra were acquired in negative ion mode over an&amp;nbsp;m/z&amp;nbsp;range of 100–1000 using the Agilent “All ions” workflow and collision energies of 15 and 30 V. Continuous reference mass correction using proton abstracted purine (m/z&amp;nbsp;= 119.0362) and hexakis acetate adduct (m/z&amp;nbsp;= 980.016375) was applied to maintain mass accuracy.&amp;nbsp;Target compounds were extracted using a ± 20 ppm mass window and retention time tolerance of ± 0.5 min.&amp;nbsp;Monitoring of instrument performance was done regularly using a control sample (E&amp;amp;J Gallo Brandy (Modesto, CA, USA)). Glycoside data were normalized to decyl-b-D-glucopyranoside equivalents prior to analysis and were therefore semiquantitative.&lt;/p>&lt;p>&lt;br>&lt;/p>&lt;p>Analysis of all samples for HS-SPME-GC-MS&amp;nbsp;used an Agilent 6890N gas chromatograph coupled to a 5975 mass selective detector (Agilent, Santa Clara, CA, USA) with an MPS2 autosampler (Gerstel, Mülheim an der Ruhr, Germany). The MS transfer line, ion source, and quadrupole were maintained at 260°C, 230°C, and 150°C, respectively.&amp;nbsp;Mass spectra were acquired&amp;nbsp;in scan mode over an&amp;nbsp;&lt;em>m/z&lt;/em>&amp;nbsp;range of 30–300 with a 2 min solvent delay.&lt;/p></mass_spectrometry_protocol></additional><is_claimable>false</is_claimable><name>Haplotype-specific expression of a terpene synthase underlies linalool variation in the grapevine cultivar Riesling</name><description>Grapevine cultivars vary widely in monoterpenoid content, yet the genetic and regulatory mechanisms underlying this variation remain poorly characterized beyond highly aromatic Muscat types. We profiled free volatiles and monoterpenoid glycosides in a Riesling × Cabernet Sauvignon F1 mapping population, revealing extensive variation and transgressive segregation consistent with multigenic control.</description><dates><publication>2026-06-28</publication><submission>2026-05-28</submission></dates><accession>MTBLS14608</accession><cross_references/></HashMap>