#METABOLOMICS WORKBENCH b72tipam_20250202_104850 DATATRACK_ID:5590 STUDY_ID:ST003708 ANALYSIS_ID:AN006083 PROJECT_ID:PR002302 VERSION 1 CREATED_ON February 6, 2025, 9:04 am #PROJECT PR:PROJECT_TITLE Phytochemical analysis of Quercus ilex nuts revealed high variability, PR:PROJECT_TITLE nutritional and nutraceutical value. PR:PROJECT_TYPE Untargeted Metabolomics Analysis PR:PROJECT_SUMMARY 14 acorn flours from different individuals of holm oak have been analysed to PR:PROJECT_SUMMARY characterise the variability of the phytochemical profile of the fruit. PR:INSTITUTE University of Cordoba PR:DEPARTMENT Department of Biochemistry and Molecular Biology PR:LABORATORY AGR-164 PR:LAST_NAME Tienda PR:FIRST_NAME Marta PR:ADDRESS Campus de Rabanales, Edificio C6 Severo Ochoa, Ctra. Madrid, Km 396. 14071 PR:ADDRESS Córdoba, Spain PR:EMAIL b72tipam@uco.es PR:PHONE +34 634925272 #STUDY ST:STUDY_TITLE Phytochemical analysis of Quercus ilex nuts revealed high variability, ST:STUDY_TITLE nutritional and nutraceutical value. ST:STUDY_TYPE Untargeted metabolomics ST:STUDY_SUMMARY In recent years, new feeding systems based on non-conventional crops have been ST:STUDY_SUMMARY gaining in popularity. Holm oak is a non-domesticated forest species and very ST:STUDY_SUMMARY dominant in the Mediterranean Basin. Its fruit, the acorn, is under study due to ST:STUDY_SUMMARY its high nutritional and nutraceutical value. However, the Quercus ilex species ST:STUDY_SUMMARY presents a great natural variability, producing fruits with very different ST:STUDY_SUMMARY qualities. Therefore, in this work, 14 individuals distributed in different ST:STUDY_SUMMARY locations have been selected to characterise their metabolomic profile and to ST:STUDY_SUMMARY identify bioactive compounds of interest in different industries and compounds ST:STUDY_SUMMARY that have been previously associated with specific flavours. The acorns have not ST:STUDY_SUMMARY been previously classified as there are no specialised tasters. The results ST:STUDY_SUMMARY obtained may be of great value in laying the foundations for the nutritional ST:STUDY_SUMMARY potential of acorns and may be complemented by other chemical analyses and ST:STUDY_SUMMARY future studies looking for bittersweet acorns. ST:INSTITUTE University of Cordoba ST:DEPARTMENT Department of Biochemistry and Molecular Biology ST:LABORATORY AGR-164 ST:LAST_NAME Tienda ST:FIRST_NAME Marta ST:ADDRESS Campus de Rabanales, Edificio C6 Severo Ochoa, Ctra. Madrid, Km 396. 14071 ST:ADDRESS Córdoba, Spain ST:EMAIL b72tipam@uco.es ST:PHONE +34 634925272 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Quercus ilex SU:TAXONOMY_ID 58334 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Individual1-rep1_pos Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230515_1_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230515_1_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep2_pos Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230515_2_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230515_2_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep3_pos Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230515_3_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230515_3_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep1_pos Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230515_4_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230515_4_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep2_pos Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230515_5_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230515_5_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep3_pos Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230515_6_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230515_6_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep1_pos Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230515_7_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230515_7_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep2_pos Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230515_8_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230515_8_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep3_pos Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230515_9_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230515_9_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep1_pos Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230515_10_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230515_10_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep2_pos Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230515_11_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230515_11_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep3_pos Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230515_12_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230515_12_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep1_pos Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230515_13_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230515_13_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep2_pos Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230515_14_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230515_14_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep3_pos Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230515_15_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230515_15_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep1_pos Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230515_16_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230515_16_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep2_pos Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230515_17_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230515_17_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep3_pos Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230515_18_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230515_18_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep1_pos Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230515_19_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230515_19_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep2_pos Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230515_20_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230515_20_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep3_pos Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230515_21_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230515_21_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep1_pos Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230515_22_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230515_22_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep2_pos Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230515_23_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230515_23_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep3_pos Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230515_24_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230515_24_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep1_pos Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230515_25_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230515_25_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep2_pos Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230515_26_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230515_26_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep3_pos Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230515_27_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230515_27_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep1_pos Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230515_28_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230515_28_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep2_pos Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230515_29_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230515_29_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep3_pos Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230515_30_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230515_30_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep1_pos Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230515_31_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230515_31_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep2_pos Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230515_32_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230515_32_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep3_pos Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230515_33_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230515_33_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep1_pos Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230515_34_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230515_34_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep2_pos Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230515_35_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230515_35_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep3_pos Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230515_36_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230515_36_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep1_pos Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230515_37_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230515_37_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep2_pos Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230515_38_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230515_38_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep3_pos Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230515_39_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230515_39_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep1_pos Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230515_40_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep1_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230515_40_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep2_pos Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230515_41_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep2_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230515_41_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep3_pos Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230515_42_FS_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep3_pos_TOP5 Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230515_42_TOP5_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_1_pos Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_FS_1_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_2_pos Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_FS_2_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_3_pos Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_FS_3_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_4_pos Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_FS_4_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_5_pos Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_FS_5_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_1_pos_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_TOP5_1_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_2_pos_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_TOP5_2_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_3_pos_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_TOP5_3_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_4_pos_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_TOP5_4_pos.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_5_pos_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230515_QC_MIX_TOP5_5_pos.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep1_neg Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230517_1_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230517_1_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep2_neg Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230517_2_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230517_2_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep3_neg Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230517_3_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual1-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_1 RAW_FILE_NAME(Raw data file)=230517_3_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep1_neg Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230517_4_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230517_4_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep2_neg Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230517_5_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230517_5_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep3_neg Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230517_6_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual2-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_2 RAW_FILE_NAME(Raw data file)=230517_6_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep1_neg Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230517_7_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230517_7_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep2_neg Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230517_8_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230517_8_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep3_neg Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230517_9_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual3-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_3 RAW_FILE_NAME(Raw data file)=230517_9_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep1_neg Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230517_10_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230517_10_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep2_neg Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230517_11_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230517_11_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep3_neg Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230517_12_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual4-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_4 RAW_FILE_NAME(Raw data file)=230517_12_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep1_neg Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230517_13_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230517_13_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep2_neg Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230517_14_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230517_14_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep3_neg Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230517_15_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual5-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_5 RAW_FILE_NAME(Raw data file)=230517_15_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep1_neg Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230517_16_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230517_16_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep2_neg Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230517_17_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230517_17_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep3_neg Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230517_18_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual6-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_6 RAW_FILE_NAME(Raw data file)=230517_18_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep1_neg Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230517_19_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230517_19_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep2_neg Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230517_20_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230517_20_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep3_neg Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230517_21_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual11-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_11 RAW_FILE_NAME(Raw data file)=230517_21_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep1_neg Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230517_22_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230517_22_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep2_neg Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230517_23_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230517_23_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep3_neg Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230517_24_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual7-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_7 RAW_FILE_NAME(Raw data file)=230517_24_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep1_neg Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230517_25_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230517_25_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep2_neg Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230517_26_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230517_26_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep3_neg Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230517_27_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual8-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_8 RAW_FILE_NAME(Raw data file)=230517_27_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep1_neg Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230517_28_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230517_28_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep2_neg Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230517_29_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230517_29_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep3_neg Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230517_30_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual9-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_9 RAW_FILE_NAME(Raw data file)=230517_30_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep1_neg Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230517_31_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230517_31_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep2_neg Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230517_32_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230517_32_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep3_neg Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230517_33_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual10-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_10 RAW_FILE_NAME(Raw data file)=230517_33_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep1_neg Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230517_34_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230517_34_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep2_neg Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230517_35_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230517_35_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep3_neg Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230517_36_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual12-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_12 RAW_FILE_NAME(Raw data file)=230517_36_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep1_neg Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230517_37_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230517_37_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep2_neg Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230517_38_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230517_38_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep3_neg Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230517_39_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual13-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_13 RAW_FILE_NAME(Raw data file)=230517_39_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep1_neg Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230517_40_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep1_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230517_40_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep2_neg Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230517_41_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep2_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230517_41_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep3_neg Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230517_42_FS_neg.mzXML SUBJECT_SAMPLE_FACTORS - Individual14-rep3_neg_TOP5 Sample source:Fruit_flour | Factor:Individual_14 RAW_FILE_NAME(Raw data file)=230517_42_TOP5_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_1_neg Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_FS_1_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_2_neg Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_FS_2_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_3_neg Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_FS_3_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_4_neg Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_FS_4_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_5_neg Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_FS_5_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_1_neg_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_TOP5_1_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_2_neg_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_TOP5_2_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_3_neg_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_TOP5_3_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_4_neg_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_TOP5_4_neg.mzXML SUBJECT_SAMPLE_FACTORS - QC_MIX_5_neg_TOP5 Sample source:Fruit_flour | Factor:QC_MIX RAW_FILE_NAME(Raw data file)=230517_QC_MIX_TOP5_5_neg.mzXML #COLLECTION CO:COLLECTION_SUMMARY Acorns from fourteen different individuals of holm oak were harvested at CO:COLLECTION_SUMMARY maturity stage during the 2022 – 2023 season (Supplementary Table 1). CO:COLLECTION_SUMMARY Undamaged acorns were bleach disinfected, abundantly washed with tap water, and CO:COLLECTION_SUMMARY stored in the dark at 4 °C (Bonner, F. T. (1987). Seed biology and technology CO:COLLECTION_SUMMARY of Quercus (Vol. 66). US Department of Agriculture, Forest Service, Southern CO:COLLECTION_SUMMARY Forest Experiment Station. Simova-Stoilova, L. P., et al (2015). 2-DE proteomics CO:COLLECTION_SUMMARY analysis of drought treated seedlings of Quercus ilex supports a root active CO:COLLECTION_SUMMARY strategy for metabolic adaptation in response to water shortage. Frontiers in CO:COLLECTION_SUMMARY plant science, 6, 627.; López-Hidalgo, C., et al (2021)). Phytochemical CO:COLLECTION_SUMMARY composition and variability in Quercus ilex acorn morphotypes as determined by CO:COLLECTION_SUMMARY NIRS and MS-based approaches. Food chemistry, 338, 12780) until flour CO:COLLECTION_SUMMARY preparation. Acorns were classified into three levels of bitterness (low, medium CO:COLLECTION_SUMMARY and high) according to the guidelines provided by the local people who supplied CO:COLLECTION_SUMMARY the samples CO:SAMPLE_TYPE Fruit #TREATMENT TR:TREATMENT_SUMMARY No special treatment was employed. Fruits were processed into flour by grinding TR:TREATMENT_SUMMARY in liquid nitrogen. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were extracted from freeze-dried leaf powder. Briefly, a buffer SP:SAMPLEPREP_SUMMARY containing 1200 μL of cold ethanol: water (50:50) was added to 30 mg of flour, SP:SAMPLEPREP_SUMMARY tissue disruption was driven by maceration with pistil, vortexed (10 s) and SP:SAMPLEPREP_SUMMARY sonicated (ultrasonic bath, 40 kHZ for 10 min). After centrifugation (16,000×g, SP:SAMPLEPREP_SUMMARY 4°C, 6 min) the supernatant was vacuum dried at 30 °C (Speedvac, Eppendorf SP:SAMPLEPREP_SUMMARY Vacuum Concentrator Plus/5301, Eppendorf, Leicestershire, UK). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic separation was carried out using an Acquity UPLC BEH C18 column CH:CHROMATOGRAPHY_SUMMARY (2.1 x 100 mm, 1.7 µm) (Waters, Manchester, U.K.) maintaining it at 40 °C. The CH:CHROMATOGRAPHY_SUMMARY injection volume was 5 µl and the flow rate was set at 0.5 mL/min. Mobile CH:CHROMATOGRAPHY_SUMMARY phases consisted of 0.1% formic acid in water (Eluent A) and 0.1% formic acid in CH:CHROMATOGRAPHY_SUMMARY methanol (Eluen B). Elution conditions were as follows: 5% B for 1 min, linear CH:CHROMATOGRAPHY_SUMMARY gradient from 5% to 100% in solvent B for 9 min, isocratic at 100% B for 2 min, CH:CHROMATOGRAPHY_SUMMARY and return to initial conditions, 5% B for 3 min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% methanol; 0.1% formic acid CH:FLOW_GRADIENT 5% B for 1 min, linear gradient from 5% to 100% in solvent B for 9 min, CH:FLOW_GRADIENT isocratic at 100% B for 2 min, and return to initial conditions, 5% B for 3 min. CH:FLOW_RATE 0.5 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS MS detection was performed with the Q Exactive Orbitrap mass spectrometer MS:MS_COMMENTS operating in positive and negative polarities. HESI source parameters in MS:MS_COMMENTS positive mode were spray voltage, 3.5 kV; S-lens RF level, 50; capillary MS:MS_COMMENTS temperature, 320 °C; sheath and auxiliary gas flow, 60 and 25, respectively MS:MS_COMMENTS (arbitrary units); and probe heater temperature, 400 ºC. For negative ion mode, MS:MS_COMMENTS all parameters remained the same except that the spray voltage was set to -3.0 MS:MS_COMMENTS kV. Xcalibur v.4.3 software was used for instrument control and data MS:MS_COMMENTS acquisition. A Full Scan MS method was acquired at a resolution of 70,000 (full MS:MS_COMMENTS width half maximum, FWHM at m/z 200) and a data dependent acquisition MS2 method MS:MS_COMMENTS was acquired at resolution 70,000 and 17,500 (FWHM at m/z 200) for Full Scan and MS:MS_COMMENTS Product Ion Scan, respectively, fragmenting the five most abundant precursor MS:MS_COMMENTS ions per MS scan (Top5). Full Scan MS and data dependent acquisition MS2 methods MS:MS_COMMENTS were acquired in positive and negative modes, and mass range used for both MS:MS_COMMENTS experiments was 70 – 1,050 m/z. Additionally, for continuous quality assurance MS:MS_COMMENTS and to promote confidence in the data, quality control (QC) mix was prepared MS:MS_COMMENTS using equal volumes of all samples and was injected after every six samples MS:MS_COMMENTS during the batch processing along with methanol as a blank run to correct for a MS:MS_COMMENTS drift of the raw signal intensity during the analysis. Moreover, the QC samples MS:MS_COMMENTS were analysed in a data-dependent (dd-MS2/dd-SIM) manner for feature annotation. MS:MS_COMMENTS All acquired data were exported by Xcalibur software to be analysed by the MS:MS_COMMENTS Compound Discoverer v3.2 software (Thermo Fisher Scientific, Bremen, Germany) MS:MS_RESULTS_FILE ST003708_AN006083_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes #END