#METABOLOMICS WORKBENCH hanschen_20240627_021538 DATATRACK_ID:4960 STUDY_ID:ST003292 ANALYSIS_ID:AN005391 PROJECT_ID:PR002044 VERSION 1 CREATED_ON July 3, 2024, 4:58 pm #PROJECT PR:PROJECT_TITLE Optimization of Glucosinolate Degradation Pathways for Increased Quality and PR:PROJECT_TITLE Health Benefit of Brassica Products – OPTIGLUP PR:PROJECT_SUMMARY The project investigates how the enzymatic hydrolysis of glucosinolates to PR:PROJECT_SUMMARY cancer-preventive isothiocyanates can be improved in Brassica vegetables. PR:PROJECT_SUMMARY Further, the effect of plant constituents on thermally induced degradation PR:PROJECT_SUMMARY reactions and the formation of follow-up products is being investigated. PR:INSTITUTE Leibniz Institute of Vegetable and Ornamental Crops (IGZ) e.V. PR:DEPARTMENT Plant Quality and Food Security PR:LAST_NAME Hanschen PR:FIRST_NAME Franziska PR:ADDRESS Theodor-Echtermeyer-Weg 1 PR:EMAIL hanschen@igzev.de PR:PHONE +493370178250 PR:FUNDING_SOURCE Leibniz Association #STUDY ST:STUDY_TITLE Season-dependent variation in the contents of glucosinolates and ST:STUDY_TITLE S-methyl-L-cysteine sulfoxide and their hydrolysis in Brassica oleracea ST:STUDY_SUMMARY Brassica vegetables are rich in phytochemicals, such as glucosinolates and S ST:STUDY_SUMMARY methyl L cysteine sulfoxide, which are sulfur-containing secondary metabolites. ST:STUDY_SUMMARY Upon cell damage, glucosinolates and S methyl L cysteine sulfoxide are ST:STUDY_SUMMARY hydrolyzed by endogenous enzymes to form bioactive breakdown products. ST:STUDY_SUMMARY Glucosinolate hydrolysis can result in the formation of isothiocyanates, or in ST:STUDY_SUMMARY presence of specifier proteins, nitriles, or epithionitriles can be formed. ST:STUDY_SUMMARY Isothiocyanates as well as some S methyl L cysteine sulfoxide derived volatile ST:STUDY_SUMMARY organosulfur compounds, such as S methyl methanethiosulfinate, show beneficial ST:STUDY_SUMMARY effects on human health. To optimize the quality of B. oleracea vegetables ST:STUDY_SUMMARY towards increased potential to release isothiocyanates from glucosinolates as ST:STUDY_SUMMARY well as S methyl L cysteine sulfoxide levels and hydrolysis, these compounds ST:STUDY_SUMMARY were monitored over the harvest seasons of different B. oleracea cultivars in ST:STUDY_SUMMARY three consecutive years. Strong seasonal shifts in glucosinolate hydrolysis ST:STUDY_SUMMARY outcome were observed in red cabbages. Summer red cabbage formed up to 40-fold ST:STUDY_SUMMARY more health-promoting isothiocyanates compared to red cabbage harvested in ST:STUDY_SUMMARY autumn. Decreasing temperatures and shorter days with lower light intensities in ST:STUDY_SUMMARY autumn enhanced nitrile and epithionitrile formation.This correlated with an ST:STUDY_SUMMARY increased abundance of epithiospecifier proteins in autumn red cabbage. On the ST:STUDY_SUMMARY opposite, higher volatile organosulfur compound levels were found in autumn red ST:STUDY_SUMMARY cabbage. The demonstrated seasonal shifts in glucosinolate hydrolysis behavior ST:STUDY_SUMMARY seem to be cultivar-specific since only little, or no change in isothiocyanate ST:STUDY_SUMMARY formation was observed in white cabbage and broccoli. By elucidating of the ST:STUDY_SUMMARY impact of abiotic growth factors on the regulatory mechanisms of glucosinolate ST:STUDY_SUMMARY degradation, cultivation conditions of B. oleracea vegetables can be optimised, ST:STUDY_SUMMARY and thus, their health value can be improved. ST:INSTITUTE Leibniz Institute of Vegetable and Ornamental Crops (IGZ) e.V. ST:LAST_NAME Hanschen ST:FIRST_NAME Franziska ST:ADDRESS Theodor-Echtermeyer-Weg 1 ST:EMAIL hanschen@igzev.de ST:PHONE +493370178250 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Brassica oleracea SU:AGE_OR_AGE_RANGE adult #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 - 20200812_7998 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 RAW_FILE_NAME(Raw file name)=20200812_7998.mzML; Year=2020; Sowing=1; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20200812_7999 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 RAW_FILE_NAME(Raw file name)=20200812_7999.mzML; Year=2020; Sowing=1; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20200812_8000 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 RAW_FILE_NAME(Raw file name)=20200812_8000.mzML; Year=2020; Sowing=1; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20200812_8001 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 RAW_FILE_NAME(Raw file name)=20200812_8001.mzML; Year=2020; Sowing=1; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20200812_8002 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 RAW_FILE_NAME(Raw file name)=20200812_8002.mzML; Year=2020; Sowing=1; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20200812_8004 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 RAW_FILE_NAME(Raw file name)=20200812_8004.mzML; Year=2020; Sowing=1; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20200812_8006 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 RAW_FILE_NAME(Raw file name)=20200812_8006.mzML; Year=2020; Sowing=1; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20200812_8008 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 RAW_FILE_NAME(Raw file name)=20200812_8008.mzML; Year=2020; Sowing=1; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20200901_8010 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 RAW_FILE_NAME(Raw file name)=20200901_8010.mzML; Year=2020; Sowing=2; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20200901_8012 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 RAW_FILE_NAME(Raw file name)=20200901_8012.mzML; Year=2020; Sowing=2; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20200901_8014 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 RAW_FILE_NAME(Raw file name)=20200901_8014.mzML; Year=2020; Sowing=2; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20200901_8016 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 RAW_FILE_NAME(Raw file name)=20200901_8016.mzML; Year=2020; Sowing=2; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20200917_8018 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 RAW_FILE_NAME(Raw file name)=20200917_8018.mzML; Year=2020; Sowing=2; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20200917_8020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 RAW_FILE_NAME(Raw file name)=20200917_8020.mzML; Year=2020; Sowing=2; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20200917_8022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 RAW_FILE_NAME(Raw file name)=20200917_8022.mzML; Year=2020; Sowing=2; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20200917_8024 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 RAW_FILE_NAME(Raw file name)=20200917_8024.mzML; Year=2020; Sowing=2; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20200923_8026 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 RAW_FILE_NAME(Raw file name)=20200923_8026.mzML; Year=2020; Sowing=3; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20200923_8028 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 RAW_FILE_NAME(Raw file name)=20200923_8028.mzML; Year=2020; Sowing=3; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20200923_8030 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 RAW_FILE_NAME(Raw file name)=20200923_8030.mzML; Year=2020; Sowing=3; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20200923_8032 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 RAW_FILE_NAME(Raw file name)=20200923_8032.mzML; Year=2020; Sowing=3; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20201112_8034 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 RAW_FILE_NAME(Raw file name)=20201112_8034.mzML; Year=2020; Sowing=3; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20201112_8036 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 RAW_FILE_NAME(Raw file name)=20201112_8036.mzML; Year=2020; Sowing=3; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20201112_8038 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 RAW_FILE_NAME(Raw file name)=20201112_8038.mzML; Year=2020; Sowing=3; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20201112_8040 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 RAW_FILE_NAME(Raw file name)=20201112_8040.mzML; Year=2020; Sowing=3; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210706_V1868 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:06.07.2021 RAW_FILE_NAME(Raw file name)=20210706_V1868.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210706_V1869 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:06.07.2021 RAW_FILE_NAME(Raw file name)=20210706_V1869.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210706_V1870 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:06.07.2021 RAW_FILE_NAME(Raw file name)=20210706_V1870.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210804_8300 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8300.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210804_8302 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8302.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210804_8304 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8304.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210804_8306 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8306.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210804_8308 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8308.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210804_8310 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8310.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210804_8312 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8312.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210804_8314 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 RAW_FILE_NAME(Raw file name)=20210804_8314.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210812_V2000 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2000.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210812_V2001 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2001.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210812_V2002 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2002.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210812_V2003 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2003.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210812_V2004 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2004.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210812_V2005 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2005.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210812_V2006 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:10.08.2021 RAW_FILE_NAME(Raw file name)=20210812_V2006.mzML; Year=2021; Sowing=1; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210906_V2015 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:25.08.2021 RAW_FILE_NAME(Raw file name)=20210906_V2015.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210906_V2016 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:25.08.2021 RAW_FILE_NAME(Raw file name)=20210906_V2016.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210906_V2017 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:25.08.2021 RAW_FILE_NAME(Raw file name)=20210906_V2017.mzML; Year=2021; Sowing=1; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210906_V2018 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:27.08.2021 RAW_FILE_NAME(Raw file name)=20210906_V2018.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210906_V2019 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:27.08.2021 RAW_FILE_NAME(Raw file name)=20210906_V2019.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210906_V2020 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:27.08.2021 RAW_FILE_NAME(Raw file name)=20210906_V2020.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210906_V2030 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2030.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210906_V2031 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2031.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210906_V2032 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2032.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210906_V2033 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2033.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210906_V2038 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2038.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210906_V2039 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2039.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210906_V2040 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2040.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210906_V2041 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 RAW_FILE_NAME(Raw file name)=20210906_V2041.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210914_V2042 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2042.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210914_V2043 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2043.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210914_V2044 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2044.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210914_V2045 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2045.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20210914_V2046 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2046.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20210914_V2047 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2047.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20210914_V2048 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2048.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20210914_V2049 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20210914_V2049.mzML; Year=2021; Sowing=2; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211001_8336 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20211001_8336.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211001_8337 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20211001_8337.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211001_8338 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20211001_8338.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211001_8339 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 RAW_FILE_NAME(Raw file name)=20211001_8339.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211001_V2054 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 RAW_FILE_NAME(Raw file name)=20211001_V2054.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211001_V2055 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 RAW_FILE_NAME(Raw file name)=20211001_V2055.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211001_V2056 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 RAW_FILE_NAME(Raw file name)=20211001_V2056.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211001_V2057 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 RAW_FILE_NAME(Raw file name)=20211001_V2057.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211004_V2058 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2058.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211004_V2059 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2059.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211004_V2060 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2060.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211004_V2061 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2061.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211004_V2062 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2062.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211004_V2064 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2064.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211004_V2065 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2065.mzML; Year=2021; Sowing=2; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211004_V2066 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2066.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211004_V2067 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2067.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211004_V2068 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2068.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211004_V2069 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 RAW_FILE_NAME(Raw file name)=20211004_V2069.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211012_V2101 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 RAW_FILE_NAME(Raw file name)=20211012_V2101.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211012_V2102 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 RAW_FILE_NAME(Raw file name)=20211012_V2102.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211012_V2103 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 RAW_FILE_NAME(Raw file name)=20211012_V2103.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211012_V2104 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 RAW_FILE_NAME(Raw file name)=20211012_V2104.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211103_V2107 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2107.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211103_V2108 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2108.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211103_V2109 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2109.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211103_V2110 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2110.mzML; Year=2021; Sowing=3; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211103_V2111 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2111.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211103_V2112 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2112.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211103_V2113 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2113.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211103_V2114 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 RAW_FILE_NAME(Raw file name)=20211103_V2114.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211209_V2375 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2375.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211209_V2376 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2376.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211209_V2377 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2377.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211209_V2378 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2378.mzML; Year=2021; Sowing=3; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211209_V2379 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2379.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211209_V2380 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2380.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211209_V2381 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2381.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211209_V2382 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2382.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211209_V2383 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2383.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211209_V2384 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2384.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211209_V2385 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2385.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211209_V2386 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 RAW_FILE_NAME(Raw file name)=20211209_V2386.mzML; Year=2021; Sowing=4; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211209_V2387 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2387.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211209_V2388 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2388.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211209_V2389 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2389.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211209_V2390 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2390.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20211209_V2391 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2391.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20211209_V2392 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2392.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20211209_V2393 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2393.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20211209_V2394 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 RAW_FILE_NAME(Raw file name)=20211209_V2394.mzML; Year=2021; Sowing=4; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220727_V2750 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2750.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220727_V2751 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2751.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220727_V2752 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2752.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220727_V2753 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2753.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220727_V2754 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2754.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220727_V2755 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2755.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220727_V2756 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2756.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220727_V2757 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 RAW_FILE_NAME(Raw file name)=20220727_V2757.mzML; Year=2022; Sowing=1; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220902_V2758 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2758.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220902_V2759 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2759.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220902_V2760 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2760.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220902_V2761 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2761.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220902_V2762 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2762.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220902_V2763 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2763.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220902_V2764 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2764.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220902_V2765 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2765.mzML; Year=2022; Sowing=1; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220902_V2820 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2820.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220902_V2821 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2821.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220902_V2822 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2822.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220902_V2823 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2823.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220902_V2824 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2824.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220902_V2825 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2825.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220902_V2826 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2826.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220902_V2827 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 RAW_FILE_NAME(Raw file name)=20220902_V2827.mzML; Year=2022; Sowing=2; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220907_V2828 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2828.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220907_V2829 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2829.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220907_V2830 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2830.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220907_V2831 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2831.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220907_V2832 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2832.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220907_V2833 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2833.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220907_V2834 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2834.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220907_V2835 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 RAW_FILE_NAME(Raw file name)=20220907_V2835.mzML; Year=2022; Sowing=2; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220922_V2836 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2836.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220922_V2837 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2837.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220922_V2838 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2838.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220922_V2839 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2839.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20220922_V2840 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2840.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20220922_V2841 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2841.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20220922_V2842 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2842.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20220922_V2843 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 RAW_FILE_NAME(Raw file name)=20220922_V2843.mzML; Year=2022; Sowing=3; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20221010_V2844 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2844.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20221010_V2845 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2845.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20221010_V2846 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2846.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20221010_V2847 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2847.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20221010_V2848 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2848.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20221010_V2849 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2849.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20221010_V2850 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2850.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20221010_V2851 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 RAW_FILE_NAME(Raw file name)=20221010_V2851.mzML; Year=2022; Sowing=3; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20221020_V2852 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2852.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20221020_V2853 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2853.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20221020_V2854 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2854.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20221020_V2855 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2855.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20221020_V2856 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2856.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20221020_V2857 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2857.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20221020_V2858 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2858.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20221020_V2859 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 RAW_FILE_NAME(Raw file name)=20221020_V2859.mzML; Year=2022; Sowing=4; Harvest=1; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20221106_V2860 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2860.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20221106_V2861 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2861.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20221106_V2863 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2863.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20221106_V2864 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2864.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=4 SUBJECT_SAMPLE_FACTORS - 20221106_V2865 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2865.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=1 SUBJECT_SAMPLE_FACTORS - 20221106_V2866 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2866.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=2 SUBJECT_SAMPLE_FACTORS - 20221106_V2867 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221106_V2867.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=3 SUBJECT_SAMPLE_FACTORS - 20221118_V2868 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 RAW_FILE_NAME(Raw file name)=20221118_V2868.mzML; Year=2022; Sowing=4; Harvest=2; Replicate=4 #COLLECTION CO:COLLECTION_SUMMARY At each harvest, one plant from the middle of the plot was harvested to avoid CO:COLLECTION_SUMMARY the edge effects. Four plants from four different plots were sampled in total CO:COLLECTION_SUMMARY and subsequently analyzed per harvest. Cabbage heads and broccoli florets were CO:COLLECTION_SUMMARY cut into quarters. One quarter was used for the sampling. One slice of the CO:COLLECTION_SUMMARY quarter was immediately shock-frozen in liquid nitrogen and stored at -20°C CO:COLLECTION_SUMMARY until subsequent freeze drying. The rest of the quarter was chopped into small CO:COLLECTION_SUMMARY pieces of approx. 1 cm length and mixed well. Then, 17 g of the chopped fresh CO:COLLECTION_SUMMARY plant material was filled into glas vials for homogenization and water was added CO:COLLECTION_SUMMARY (1:1, plant material : water). Samples were homogenized using a homogenizator CO:COLLECTION_SUMMARY (HO 4, Edmund Bühler GmbH, Bodelhausen, Germany) at 35,000 rpm for 1.5 min.and CO:COLLECTION_SUMMARY incubated at room temperature for 30 min to achieve enzymatic glucosinolate CO:COLLECTION_SUMMARY hydrolysis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Field experiments were conducted at the Leibniz Institute of Vegetable and TR:TREATMENT_SUMMARY Ornamental Crops (IGZ) (52◦20′58.4′′N 13◦18′52.9′′E) in three TR:TREATMENT_SUMMARY consecutive years (2020, 2021, and 2022). Seeds of red cabbage (Brassica TR:TREATMENT_SUMMARY oleracea L. var. capitata f. rubra cv.”‘Integro’” and TR:TREATMENT_SUMMARY “‘Davaro’”), white cabbage (Brassica oleracea L. var. capitata f. TR:TREATMENT_SUMMARY capitata cv. “‘Dottenfelder Dauer’”) and broccoli (Brassica oleracea L. TR:TREATMENT_SUMMARY var. italica cv. “‘Calinaro’”) were provided by Bejo Samen GmbH TR:TREATMENT_SUMMARY (Sonsbeck, Germany). They were sown regularly at four-week intervals to enable TR:TREATMENT_SUMMARY regular harvesting throughout the cabbage harvest season from summer to the end TR:TREATMENT_SUMMARY of autumn. Each sowing was harvested two times at an interval of two weeks. TR:TREATMENT_SUMMARY First, seeds were sown in soil (Pikiererde, Einheitserde Werkverband e.V., TR:TREATMENT_SUMMARY Sinntal-Altengronau, Germany) and, after 12 days, sprouts were transplanted into TR:TREATMENT_SUMMARY plant cultivation trays filled with soil (Topferde, Einheitserde Werkverband TR:TREATMENT_SUMMARY e.V., Sinntal-Altengronau, Germany) and grown in an open-sided greenhouse. After TR:TREATMENT_SUMMARY five weeks, plants were transplanted into the field of the IGZ containing TR:TREATMENT_SUMMARY concrete plots of 2 x 2 m filled with loess soil. Four plots consisting of 16 TR:TREATMENT_SUMMARY plants with equal spacing were set up for each sowing. Plants were watered and TR:TREATMENT_SUMMARY fertilized as required according to the common cultivation practice. Climatic TR:TREATMENT_SUMMARY conditions in the field were continuously monitored throughout the field TR:TREATMENT_SUMMARY experiments. PAR was assessed by a quantum sensor (LI 190R, LI COR Environmental TR:TREATMENT_SUMMARY GmbH, Bad Homburg, Germany) and air temperaure was measured by an aspiration TR:TREATMENT_SUMMARY psychrometer (Rotronic Messgeräte GmbH, Ettlingen, Germany) minimizing TR:TREATMENT_SUMMARY radiative heating. Cabbages and broccolis were harvested by cutting off the TR:TREATMENT_SUMMARY heads or florets. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of glucosinolate hydrolysis products and volatile organosulfur SP:SAMPLEPREP_SUMMARY compounds (VOSC) were carried out from fresh plant material according to Wermter SP:SAMPLEPREP_SUMMARY et al. (2020). Briefly, 500 mg of the homogenized fresh samples (containing 50% SP:SAMPLEPREP_SUMMARY of water) were weighed into solvent resistant centrifuge tubes. Then, the SP:SAMPLEPREP_SUMMARY internal standard benzonitrile (0.2 µmol) was added and glucosinolate SP:SAMPLEPREP_SUMMARY hydrolysis products were extracted 3 times using methylene chloride: 2 mL during SP:SAMPLEPREP_SUMMARY the first extraction and 1.5 mL of methylene chloride in the second and third SP:SAMPLEPREP_SUMMARY extraction. Combined extracts were filtered over Na2SO4, dried under nitrogen SP:SAMPLEPREP_SUMMARY stream to 300 µL and transferred to a GC vial. Reference: Wermter, N. S., Rohn, SP:SAMPLEPREP_SUMMARY S., & Hanschen, F. S. (2020). Seasonal variation of glucosinolate hydrolysis SP:SAMPLEPREP_SUMMARY products in commercial white and red cabbages (Brassica oleracea var. capitata). SP:SAMPLEPREP_SUMMARY Foods, 9(11). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Plant extracts were analyzed by GC-MS (7890 A GC with 5975C Inert XL MSD, CH:CHROMATOGRAPHY_SUMMARY Agilent Technologies Deutschland GmbH, Waldbronn, Germany) using a SGE BPX5 CH:CHROMATOGRAPHY_SUMMARY column (30 m × 0.25 mm × 0.25 μm) (Trajan Scientific Europe Ltd, Victoria, CH:CHROMATOGRAPHY_SUMMARY Australia). After splitless injection of 1 µL of sample solution at 190°C, CH:CHROMATOGRAPHY_SUMMARY analytes were separated with He as carrier gas (1.8 mL/min) and a temperature CH:CHROMATOGRAPHY_SUMMARY gradient starting at 37°C (for 3 min) rising with 9°C/min to 90°C (2 min CH:CHROMATOGRAPHY_SUMMARY hold) then to110°C with 3°C/min, further increased to 210°C with 9°C/min, CH:CHROMATOGRAPHY_SUMMARY then to 223°C with 3°C/min, then to 230°C with 9°C/min and finally the GC CH:CHROMATOGRAPHY_SUMMARY was heated to 310°C with 35°C/min (6 min hold). CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME SGE BPX5 (30m × 0.25mm × 0.25um) CH:SOLVENT_A - CH:SOLVENT_B - CH:FLOW_GRADIENT - CH:FLOW_RATE 1.8 mL/min (He) CH:COLUMN_TEMPERATURE 37 - 310 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5975C Inert XL MSD MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MSD parameters were as follows: transfer line 270°C (early 2020 samples) or MS:MS_COMMENTS 250°C (from September 2020-2022 samples), ion source 230°C, EI (70 eV), scan MS:MS_COMMENTS range 30–240 m/z. Agilent MSD ChemStation data were transformed to MassHunter MS:MS_COMMENTS format using the MassHunter GC/MS Translator B.0705 2479. Then, the MassHunter MS:MS_COMMENTS data were converted to mzML format using MSConvert software MS:MS_COMMENTS (https://www.nature.com/articles/nbt.2377; 1). Reference: Chambers, M. C.; MS:MS_COMMENTS Maclean, B.; Burke, R.; Amodei, D.; Ruderman, D. L.; Neumann, S.; Gatto, L.; MS:MS_COMMENTS Fischer, B.; Pratt, B.; Egertson, J.; Hoff, K.; Kessner, D.; Tasman, N.; MS:MS_COMMENTS Shulman, N.; Frewen, B.; Baker, T. A.; Brusniak, M.-Y.; Paulse, C.; Creasy, D.; MS:MS_COMMENTS Flashner, L.; Kani, K.; Moulding, C.; Seymour, S. L.; Nuwaysir, L. M.; Lefebvre, MS:MS_COMMENTS B.; Kuhlmann, F.; Roark, J.; Rainer, P.; Detlev, S.; Hemenway, T.; Huhmer, A.; MS:MS_COMMENTS Langridge, J.; Connolly, B.; Chadick, T.; Holly, K.; Eckels, J.; Deutsch, E. W.; MS:MS_COMMENTS Moritz, R. L.; Katz, J. E.; Agus, D. B.; MacCoss, M.; Tabb, D. L.; Mallick, P., MS:MS_COMMENTS A cross-platform toolkit for mass spectrometry and proteomics. Nat. Biotechnol. MS:MS_COMMENTS 2012, 30 (10), 918-920. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS µmol/g fresh weight MS_METABOLITE_DATA_START Samples 20200812_7998 20200812_7999 20200812_8000 20200812_8001 20200812_8002 20200812_8004 20200812_8006 20200812_8008 20200901_8010 20200901_8012 20200901_8014 20200901_8016 20200917_8018 20200917_8020 20200917_8022 20200917_8024 20200923_8026 20200923_8028 20200923_8030 20200923_8032 20201112_8034 20201112_8036 20201112_8038 20201112_8040 20210706_V1868 20210706_V1869 20210706_V1870 20210804_8300 20210804_8302 20210804_8304 20210804_8306 20210804_8308 20210804_8310 20210804_8312 20210804_8314 20210812_V2000 20210812_V2001 20210812_V2002 20210812_V2003 20210812_V2004 20210812_V2005 20210812_V2006 20210906_V2015 20210906_V2016 20210906_V2017 20210906_V2018 20210906_V2019 20210906_V2020 20210906_V2030 20210906_V2031 20210906_V2032 20210906_V2033 20210906_V2038 20210906_V2039 20210906_V2040 20210906_V2041 20210914_V2042 20210914_V2043 20210914_V2044 20210914_V2045 20210914_V2046 20210914_V2047 20210914_V2048 20210914_V2049 20211001_8336 20211001_8337 20211001_8338 20211001_8339 20211001_V2054 20211001_V2055 20211001_V2056 20211001_V2057 20211004_V2058 20211004_V2059 20211004_V2060 20211004_V2061 20211004_V2062 20211004_V2064 20211004_V2065 20211004_V2066 20211004_V2067 20211004_V2068 20211004_V2069 20211012_V2101 20211012_V2102 20211012_V2103 20211012_V2104 20211103_V2107 20211103_V2108 20211103_V2109 20211103_V2110 20211103_V2111 20211103_V2112 20211103_V2113 20211103_V2114 20211209_V2375 20211209_V2376 20211209_V2377 20211209_V2378 20211209_V2379 20211209_V2380 20211209_V2381 20211209_V2382 20211209_V2383 20211209_V2384 20211209_V2385 20211209_V2386 20211209_V2387 20211209_V2388 20211209_V2389 20211209_V2390 20211209_V2391 20211209_V2392 20211209_V2393 20211209_V2394 20220727_V2750 20220727_V2751 20220727_V2752 20220727_V2753 20220727_V2754 20220727_V2755 20220727_V2756 20220727_V2757 20220902_V2758 20220902_V2759 20220902_V2760 20220902_V2761 20220902_V2762 20220902_V2763 20220902_V2764 20220902_V2765 20220902_V2820 20220902_V2821 20220902_V2822 20220902_V2823 20220902_V2824 20220902_V2825 20220902_V2826 20220902_V2827 20220907_V2828 20220907_V2829 20220907_V2830 20220907_V2831 20220907_V2832 20220907_V2833 20220907_V2834 20220907_V2835 20220922_V2836 20220922_V2837 20220922_V2838 20220922_V2839 20220922_V2840 20220922_V2841 20220922_V2842 20220922_V2843 20221010_V2844 20221010_V2845 20221010_V2846 20221010_V2847 20221010_V2848 20221010_V2849 20221010_V2850 20221010_V2851 20221020_V2852 20221020_V2853 20221020_V2854 20221020_V2855 20221020_V2856 20221020_V2857 20221020_V2858 20221020_V2859 20221106_V2860 20221106_V2861 20221106_V2863 20221106_V2864 20221106_V2865 20221106_V2866 20221106_V2867 20221118_V2868 Factors Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:28.07.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:11.08.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:01.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:17.09.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.10.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.11.2020 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:06.07.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:06.07.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:06.07.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:21.07.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:10.08.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:25.08.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:25.08.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:25.08.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:27.08.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:27.08.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:27.08.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:14.09.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:01.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:04.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 Sample source:Brassica oleracea L. var. italica cv. "Calinaro" | Date of harvest:11.10.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:02.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:16.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:22.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.11.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. capitata cv. "Dottenfelder Dauer" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:07.12.2021 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:27.07.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:10.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:23.08.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:06.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:21.09.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:05.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:19.10.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra "Integro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 Sample source:Brassica oleracea L. var. capitata f. rubra cv. "Davaro" | Date of harvest:03.11.2022 3-Butenenitrile nd nd nd nd nd nd nd nd 0.0154 0.0181 0.0198 0.0132 0.0088 0.0084 0.0114 0.0126 0.0106 0.0116 0.0055 0.0138 0.0181 0.0145 0.0117 0.0128 0.0045 0.0047 0.0059 0.0007 0.0091 0.0074 0.0069 0.0080 0.0145 0.0155 0.0158 0.0160 0.0129 0.0102 0.0131 0.0519 0.0280 0.0470 0.0332 0.0830 0.0459 0.0056 0.0046 0.0064 0.0022 0.0030 0.0027 0.0024 0.0121 0.0083 0.0097 0.0087 0.0132 0.0120 0.0111 0.0142 0.0238 0.0274 0.0390 0.0252 0.0023 0.0027 0.0049 0.0036 0.0062 0.0028 0.0071 0.0044 0.0043 0.0044 0.0048 0.0046 0.0375 0.0537 0.0659 0.0101 0.0135 0.0113 0.0089 0.0214 0.0008 0.0036 0.0018 0.0448 0.0651 0.0274 0.0487 0.0116 0.0101 0.0094 0.0096 0.0791 0.0451 0.0385 0.0458 0.0897 0.0349 0.0771 0.0592 0.0124 0.0123 0.0156 0.0120 0.0601 0.0608 0.0863 0.0905 0.0239 0.0275 0.0240 0.0163 0.0091 0.0091 0.0095 0.0112 0.0093 0.0087 0.0079 0.0117 0.0062 0.0227 0.0102 0.0081 0.0083 0.0065 0.0082 0.0046 0.0052 0.0077 0.0051 0.0077 0.0046 0.0068 0.0035 0.0061 0.0104 0.0106 0.0110 0.0132 0.0059 0.0039 0.0059 0.0066 0.0117 0.0105 0.0076 0.0066 0.0060 0.0068 0.0111 0.0061 0.0085 0.0077 0.0078 0.0072 0.0075 0.0076 0.0082 0.0075 0.0075 0.0077 0.0080 0.0057 0.0093 0.0174 0.0124 0.0132 0.0067 0.0074 0.0107 0.0153 0.0087 0.0207 0.0183 0.0135 4-pentenenitrile 0.0061 0.0059 0.0088 0.0064 0.0046 0.0109 0.0071 0.0054 0.0045 0.0066 0.0071 0.0054 0.0061 0.0043 0.0060 0.0083 0.0058 0.0075 0.0072 0.0106 0.0211 0.0200 0.0155 0.0190 nd nd nd nd nd nd nd 0.0024 0.0037 0.0025 0.0034 0.0096 0.0078 0.0061 0.0079 nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0016 0.0048 0.0022 0.0057 0.0063 0.0064 0.0067 0.0092 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0044 0.0058 0.0042 0.0044 nd nd nd nd nd nd nd nd 0.0102 0.0063 0.0066 0.0074 nd nd nd nd nd nd nd nd 0.0195 0.0460 0.0341 0.0298 nd nd nd nd 0.0637 0.0625 0.0724 0.0889 0.0786 0.0923 0.0880 0.0673 0.0990 0.0921 0.0963 0.1353 0.1146 0.0965 0.0957 0.0965 0.0779 0.1473 0.1618 0.1048 0.0659 0.0643 0.0645 0.0849 0.0889 0.0939 0.0738 0.0839 0.0051 0.0057 0.0057 0.0061 0.0813 0.0748 0.1082 0.0063 0.0090 0.0094 0.0081 0.0061 0.0094 0.0094 0.1451 0.1071 0.0055 0.0073 0.0079 0.0102 0.0092 0.0094 0.1093 0.1097 0.0880 0.0856 0.0925 0.0711 0.0079 0.2096 0.0149 0.1952 0.0651 0.0080 0.0112 0.1842 0.1398 0.2968 0.2381 0.1862 allyl isothiocyanate 0.0187 0.0277 0.0255 0.0367 0.0373 0.0512 0.0244 0.0346 0.0350 0.0271 0.0385 0.0543 0.0211 0.0200 0.0480 0.0264 0.0108 0.0146 0.0218 0.0136 0.0114 0.0051 0.0118 0.0105 nd nd nd 0.0000 nd nd 0.0000 0.0285 0.0096 0.0371 0.0440 0.0401 0.0341 0.0234 0.0212 0.0391 0.0242 0.0268 0.0224 0.0813 0.0593 nd 0.0006 0.0000 nd 0.0230 0.0001 0.0004 0.0182 0.0278 0.0165 0.0181 0.0043 0.0173 0.0041 0.0212 0.0133 0.0102 0.0754 0.0122 0.0053 0.0004 nd nd 0.0042 0.0016 0.0020 nd 0.0022 0.0036 0.0017 0.0001 0.1003 0.1239 0.1367 0.0024 0.0021 0.0010 0.0017 nd 0.0226 0.0011 0.0047 0.0092 0.0151 0.0035 0.0261 0.0013 0.0014 0.0012 0.0010 0.0943 0.0291 0.0319 0.0170 0.0321 0.0591 0.0370 0.0210 0.0015 0.0020 0.0039 0.0013 0.0820 0.0422 0.0630 0.0428 0.0044 0.0047 0.0066 0.0027 0.0537 0.0470 0.0446 0.0298 0.0173 0.0146 0.0265 0.0804 0.0665 0.0326 0.0805 0.0663 0.0651 0.0764 0.0743 0.0957 0.0353 0.0238 0.0264 0.0420 0.0433 0.0370 0.0397 0.0171 0.0305 0.0391 0.0056 0.0181 0.0210 0.0339 0.0344 0.0233 0.0037 0.0055 0.0030 0.0012 0.0132 0.0064 0.0096 0.0132 0.0009 0.0006 0.0006 0.0016 0.0017 0.0036 0.0025 0.0034 0.0003 0.0003 0.0003 0.0003 0.0004 0.0006 0.0004 0.0004 0.0006 0.0007 0.0011 0.0018 0.0045 0.0010 0.0015 0.0005 3-hydroxypentenenitrile 0.0753 0.0723 0.0950 0.1093 0.0706 0.1183 0.0879 0.0607 0.0485 0.0543 0.0594 0.0620 0.0589 0.0386 0.0610 0.0495 0.0573 0.0572 0.0822 0.1055 0.1938 0.1189 0.0797 0.1074 0.0220 0.0149 0.0116 nd nd nd nd 0.0308 0.0353 0.0378 0.0415 0.0382 0.0722 0.0693 0.0587 0.0027 0.0013 0.0014 0.0014 0.0029 0.0073 nd nd nd nd nd nd 0.1335 0.0619 0.0431 0.0351 0.0401 0.0458 0.0513 0.0459 0.0524 0.0020 0.0026 0.0038 0.0028 0.0274 0.0014 0.0029 0.0448 0.0170 0.0130 0.0018 0.0217 0.0438 0.0369 0.0047 0.0017 0.0028 0.0055 0.0041 0.0370 0.0272 0.0351 0.0337 0.0039 0.0129 0.0305 0.0009 0.0034 0.0027 0.0036 0.0025 0.0513 0.0494 0.0413 0.0447 0.0045 0.0042 0.0056 0.0045 0.0044 0.0042 0.0048 0.0048 0.0442 0.0454 0.0514 0.0463 0.0074 0.0079 0.0081 0.0068 0.0829 0.1180 0.0959 0.0860 0.0394 0.0460 0.0436 0.0337 0.0494 0.0461 0.0482 0.0675 0.0575 0.0484 0.0480 0.0482 0.0389 0.0734 0.0811 0.0525 0.0331 0.0322 0.0324 0.0430 0.0444 0.0466 0.0369 0.0418 0.0026 0.0028 0.0028 0.0030 0.0406 0.0376 0.0541 0.0032 0.0045 0.0047 0.0041 0.0030 0.0047 0.0047 0.0725 0.0532 0.0028 0.0036 0.0039 0.0051 0.0046 0.0045 0.0539 0.0548 0.0441 0.0433 0.0462 0.0356 0.0040 0.1053 0.0075 0.0979 0.0326 0.0040 0.0582 0.0000 0.1697 0.1251 0.0697 0.0283 3-butenyl isothiocyanate 0.0093 0.0124 0.0049 0.0069 0.0105 0.0090 0.0065 0.0126 0.0079 0.0049 0.0130 0.0109 0.0117 0.0069 0.0307 0.0137 0.0051 0.0072 0.0133 0.0074 0.0072 0.0039 0.0071 0.0085 nd nd nd nd nd nd nd 0.0034 0.0018 0.0050 0.0048 0.0117 0.0046 0.0050 0.0047 nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0049 0.0031 0.0002 0.0010 0.0059 0.0028 0.0062 0.0014 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0000 0.0006 0.0012 0.0001 nd nd nd nd nd nd nd nd 0.0001 0.0005 0.0007 0.0007 nd nd nd nd nd nd nd nd 0.0016 0.0004 0.0063 0.0001 nd nd nd nd 0.0004 0.0007 0.0122 0.0008 0.0060 0.0050 0.0047 0.0002 0.0002 0.0002 0.0039 0.0120 0.0160 0.0040 0.0093 0.0088 0.0103 0.0273 0.0169 0.0228 0.0106 0.0003 0.0003 0.0003 0.0074 0.0068 0.0105 0.0047 0.0003 0.0003 0.0003 0.0002 0.0063 0.0067 0.0061 0.0003 0.0003 0.0002 0.0003 0.0003 0.0003 0.0002 0.0029 0.0042 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0003 0.0002 0.0002 0.0003 0.0035 0.0000 0.0002 0.0002 0.0002 0.0002 1-cyano-2,3-epithiopropane 0.0117 0.0113 0.0260 0.0263 0.0315 0.0478 0.0458 0.0330 0.0690 0.0726 0.0894 0.0807 0.1571 0.1050 0.1806 0.1490 0.1609 0.1804 0.1751 0.2283 0.1549 0.1375 0.1407 0.1810 0.0191 0.0184 0.0186 0.0164 0.0137 0.0132 0.0320 0.0275 0.0268 0.0262 0.0454 0.0419 0.0742 0.0727 0.0377 0.1460 0.1262 0.0626 0.1660 0.2004 0.3793 0.0217 0.0244 0.0175 0.0229 0.0246 0.0261 0.0254 0.0657 0.0844 0.1260 0.0405 0.1632 0.1333 0.1629 0.1542 0.1423 0.3142 0.2388 0.1549 0.0246 0.0165 0.0231 0.0215 0.0095 0.0120 0.0000 0.0105 0.0147 0.0137 0.0142 0.0123 0.1677 0.1967 0.2662 0.1472 0.0806 0.1196 0.0860 0.0343 0.0337 0.0418 0.0357 0.3306 0.3909 0.2359 0.2742 0.1198 0.1568 0.1660 0.1442 0.3745 0.4959 0.3782 0.4413 0.4070 0.2868 0.5862 0.5895 0.1297 0.1505 0.1941 0.1682 0.5575 0.5906 0.9345 0.8629 0.2116 0.2630 0.2296 0.2076 0.0834 0.1111 0.0861 0.0739 0.0633 0.0836 0.0913 0.0951 0.0862 0.1423 0.0783 0.1170 0.0853 0.1010 0.0742 0.0484 0.0724 0.0667 0.0352 0.0329 0.0621 0.0769 0.0355 0.0590 0.1031 0.0805 0.1740 0.1614 0.0880 0.0431 0.0606 0.0756 0.1537 0.1059 0.1129 0.0866 0.0739 0.0905 0.1197 0.0746 0.1181 0.1098 0.1233 0.1025 0.1017 0.1025 0.1482 0.1177 0.1041 0.0819 0.1148 0.0788 0.0911 0.1305 0.1368 0.1154 0.0803 0.0938 0.1156 0.2140 0.1005 0.1426 0.1333 0.1141 4-(methylsulfanyl)butanenitrile nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0003 0.0003 0.0004 0.0000 0.0000 0.0002 0.0009 nd nd nd nd nd nd nd nd 0.0209 0.0123 0.0071 0.0165 0.0123 0.0218 0.0012 0.0030 0.0011 0.0017 0.0011 0.0009 0.0010 nd nd nd nd nd nd nd nd 0.0316 0.0340 0.0153 0.0185 0.0005 0.0011 0.0006 0.0007 0.0011 0.0016 0.0016 0.0018 0.0019 0.0017 0.0010 0.0328 0.0138 0.0255 nd nd nd nd 0.0011 0.0012 0.0030 0.0013 0.0127 0.0138 0.0095 0.0126 nd nd nd nd 0.0180 0.0200 0.0219 0.0171 0.0286 0.0060 0.0129 0.0172 nd nd nd nd 0.0075 0.0094 0.0192 0.0131 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 1-cyano-3,4-epithiobutane 0.0038 0.0037 0.0075 0.0068 0.0085 0.0191 0.0142 0.0116 0.0186 0.0243 0.0320 0.0312 0.0857 0.0516 0.0871 0.1003 0.0833 0.0951 0.1020 0.1414 0.0689 0.0801 0.0679 0.1056 nd nd nd nd nd nd nd 0.0061 0.0078 0.0030 0.0096 0.0078 0.0187 0.0189 0.0089 nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0131 0.0224 0.0525 0.0106 0.0753 0.0561 0.0753 0.0701 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0793 0.0337 0.0461 0.0358 nd nd nd nd nd nd nd nd 0.0471 0.0830 0.0955 0.0794 nd nd nd nd nd nd nd nd 0.0557 0.0682 0.0981 0.0978 nd nd nd nd 0.1005 0.1118 0.1245 0.1131 0.0372 0.0463 0.0413 0.0323 0.0148 0.0220 0.0224 0.0233 0.0203 0.0672 0.0414 0.0685 0.0319 0.0256 0.0183 0.0108 0.0302 0.0256 0.0106 0.0063 0.0113 0.0146 0.0090 0.0147 0.0541 0.0482 0.0995 0.0928 0.0237 0.0086 0.0151 0.0187 0.1126 0.0590 0.0659 0.0506 0.0175 0.0227 0.0271 0.0160 0.0657 0.0528 0.0738 0.0580 0.0305 0.0298 0.0690 0.0484 0.0615 0.0481 0.0779 0.0359 0.0420 0.0561 0.0710 0.0527 0.0347 0.0557 0.0606 0.1165 0.0391 0.0746 0.0697 0.0567 5-(methylsulfanyl)pentanenitrile nd nd nd nd nd 0.0016 0.0012 nd nd nd 0.0022 nd 0.0055 0.0048 0.0029 0.0081 0.0012 0.0014 0.0021 0.0027 0.0036 0.0081 0.0027 0.0059 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0092 0.0545 0.0108 0.0434 nd nd nd nd 0.0016 0.0016 0.0018 0.0028 0.0027 0.0073 0.0041 0.0024 0.0022 0.0027 0.0037 0.0038 0.0058 0.0086 0.0084 0.0132 0.0043 0.0099 0.0063 0.0048 0.0076 0.0048 0.0017 0.0014 0.0028 0.0036 0.0035 0.0046 0.0125 0.0153 0.0333 0.0196 0.0090 0.0048 0.0069 0.0065 0.0153 0.0089 0.0093 0.0102 0.0034 0.0043 0.0058 0.0031 0.0120 0.0111 0.0064 0.0062 0.0056 0.0046 0.0115 0.0077 0.0023 0.0013 0.0033 0.0041 0.0010 0.0009 0.0014 0.0010 0.0034 0.0013 0.0008 0.0000 0.0017 0.0014 0.0006 0.0003 1-cyano-2-hydroxy-3,4-epithiobutane A nd nd nd nd nd 0.0074 0.0067 0.0069 0.0252 0.0232 0.0322 0.0390 0.0636 0.0361 0.0668 0.0466 0.0721 0.0761 0.1009 0.1395 0.0423 0.0298 0.0280 0.0536 0.0019 0.0018 0.0022 nd nd nd nd 0.0029 0.0024 0.0020 0.0043 0.0036 0.0042 0.0038 0.0027 0.0000 0.0000 0.0000 0.0000 0.0001 0.0016 nd nd nd nd nd nd 0.0000 0.0042 0.0113 0.0126 0.0058 0.0130 0.0145 0.0139 0.0145 0.0002 0.0000 0.0005 0.0002 0.0078 0.0011 0.0000 0.0000 0.0024 0.0009 0.0013 0.0000 0.0030 0.0052 0.0048 0.0003 0.0000 0.0002 0.0003 0.0110 0.0056 0.0101 0.0088 0.0000 0.0001 0.0020 0.0046 0.0000 0.0002 0.0004 0.0002 0.0141 0.0166 0.0128 0.0132 0.0004 0.0005 0.0009 0.0007 0.0004 0.0005 0.0004 0.0006 0.0146 0.0169 0.0186 0.0172 0.0013 0.0015 0.0019 0.0013 0.0349 0.0511 0.0381 0.0356 0.0495 0.0663 0.0541 0.0283 0.0533 0.0624 0.0726 0.0826 0.0833 0.0443 0.0451 0.0709 0.0439 0.1097 0.0900 0.0685 0.0417 0.0299 0.0260 0.0222 0.0575 0.0552 0.0461 0.0498 0.0483 0.0501 0.0607 0.0664 0.0586 0.0474 0.0671 0.0602 0.0518 0.0450 0.0478 0.0324 0.0553 0.0746 0.0870 0.0738 0.0449 0.0441 0.0579 0.0605 0.0769 0.0753 0.0873 0.0866 0.0631 0.0554 0.0737 0.0498 0.0979 0.1961 0.1843 0.1636 0.0408 0.0663 0.0937 0.1338 0.1050 0.2457 0.1929 0.1460 1-cyano-2-hydroxy-3,4-epithiobutane B nd nd nd nd nd 0.0096 0.0078 0.0064 0.0287 0.0274 0.0361 0.0450 0.0740 0.0398 0.0697 0.0490 0.0769 0.0825 0.1079 0.1520 0.0629 0.0426 0.0403 0.0748 0.0015 0.0014 0.0018 nd nd nd nd 0.0022 0.0024 0.0023 0.0037 0.0035 0.0061 0.0056 0.0039 0.0001 0.0000 0.0000 0.0000 0.0001 0.0017 nd nd nd nd nd nd 0.0000 0.0055 0.0102 0.0116 0.0056 0.0119 0.0133 0.0130 0.0129 0.0002 0.0000 0.0005 0.0002 0.0075 0.0008 0.0000 0.0000 0.0019 0.0009 0.0015 0.0000 0.0032 0.0050 0.0043 0.0003 0.0001 0.0002 0.0003 0.0098 0.0055 0.0089 0.0078 0.0000 0.0002 0.0018 0.0041 0.0002 0.0002 0.0004 0.0003 0.0130 0.0152 0.0120 0.0125 0.0004 0.0004 0.0008 0.0006 0.0004 0.0004 0.0003 0.0005 0.0137 0.0150 0.0171 0.0158 0.0012 0.0014 0.0016 0.0012 0.0315 0.0468 0.0346 0.0322 0.0535 0.0679 0.0566 0.0309 0.0572 0.0657 0.0768 0.0890 0.0884 0.0452 0.0481 0.0738 0.0469 0.1129 0.0971 0.0722 0.0428 0.0315 0.0278 0.0236 0.0588 0.0570 0.0489 0.0512 0.0486 0.0504 0.0613 0.0651 0.0604 0.0486 0.0679 0.0624 0.0545 0.0457 0.0491 0.0332 0.0578 0.0756 0.0910 0.0772 0.0465 0.0461 0.0595 0.0619 0.0718 0.0769 0.0874 0.0859 0.0636 0.0575 0.0737 0.0501 0.1022 0.2004 0.1868 0.1696 0.0442 0.0706 0.0965 0.1395 0.1132 0.2585 0.2022 0.1609 3-(methylsulfanyl)propyl isothiocyanate nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0097 0.0063 0.0035 0.0054 0.0225 0.0141 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0066 0.0006 0.0084 0.0011 nd nd nd nd nd nd nd nd nd nd nd nd 0.0173 0.0058 0.0119 nd nd nd nd nd nd nd nd 0.0000 0.0000 0.0000 0.0014 nd nd nd nd 0.0040 0.0008 0.0015 0.0004 0.0010 0.0012 0.0007 0.0002 nd nd nd nd 0.0015 0.0005 0.0011 0.0006 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 4-(methylsulfinyl)butanenitrile 0.0174 0.0220 0.0269 0.0318 0.0357 0.0528 0.0462 0.0563 0.0574 0.0659 0.1313 0.0748 0.1116 0.0977 0.1818 0.1569 0.1071 0.1429 0.1269 0.1629 0.0683 0.0729 0.0978 0.1269 nd 0.0000 0.0000 nd 0.0000 0.0000 nd nd nd nd nd 0.0860 0.0727 0.0555 0.0754 0.1786 0.1909 0.1650 0.2551 0.1954 0.3421 nd 0.0000 nd 0.0001 nd 0.0001 0.0000 0.0979 0.1471 0.0691 0.1435 0.1138 0.1441 0.1758 0.1466 0.2228 0.2699 0.1327 0.1416 nd nd nd nd nd nd nd nd 0.0000 nd nd nd 0.1885 0.1154 0.1641 0.0894 0.0949 0.0946 0.1229 nd nd nd nd 0.1688 0.1829 0.2095 0.2822 0.1265 0.0897 0.1102 0.1166 0.1876 0.2859 0.1985 0.2566 0.1908 0.2112 0.2621 0.3462 0.0922 0.1119 0.1068 0.1053 0.5563 0.4118 0.7443 0.3283 0.1186 0.1658 0.1310 0.0990 0.1074 0.1445 0.1202 0.0837 0.0924 0.1025 0.1076 0.0983 0.0854 0.1459 0.0718 0.1170 0.1134 0.1330 0.1004 0.0702 0.0889 0.0867 0.0504 0.0572 0.0845 0.0983 0.0656 0.1082 0.1062 0.1030 0.2360 0.2062 0.1341 0.0876 0.1015 0.1121 0.1431 0.1201 0.1290 0.1231 0.1366 0.1448 0.1244 0.1108 0.1211 0.1478 0.1269 0.1467 0.1725 0.1560 0.1753 0.1590 0.0743 0.0753 0.0955 0.0713 0.0973 0.1181 0.1438 0.1187 0.0493 0.0825 0.1346 0.1360 0.1189 0.2250 0.1496 0.1318 4-(methylsulfanyl)butyl isothiocyanate 0.0000 0.0012 0.0051 0.0032 0.0042 0.0096 0.0047 0.0031 0.0033 0.0035 0.0086 0.0038 0.0031 0.0050 0.0046 0.0033 0.0017 0.0000 0.0006 0.0004 0.0022 0.0016 0.0018 0.0017 nd nd nd nd nd nd nd 0.0033 0.0047 0.0048 0.0067 0.0012 0.0011 0.0006 0.0008 nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0007 0.0006 0.0000 0.0006 0.0010 0.0001 0.0003 0.0000 nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0000 0.0018 0.0005 0.0007 nd nd nd nd nd nd nd nd 0.0000 0.0000 0.0000 0.0000 nd nd nd nd nd nd nd nd 0.0004 0.0019 0.0006 0.0007 nd nd nd nd 0.0003 0.0005 0.0003 0.0003 0.0060 0.0182 0.0098 0.0037 0.0000 0.0089 0.0038 0.0109 0.0387 0.0091 0.0260 0.0271 0.0390 0.0214 0.0792 0.0609 0.0183 0.0129 0.0071 0.0138 0.0726 0.0246 0.0407 0.0257 0.0131 0.0282 0.0133 0.0112 0.0144 0.0433 0.0508 0.0367 0.0302 0.0049 0.0070 0.0023 0.0093 0.0056 0.0103 0.0076 0.0106 0.0000 0.0001 0.0002 0.0003 0.0025 0.0025 0.0040 0.0035 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0002 0.0005 0.0001 0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 5-(methylsulfinyl)pentanenitrile 0.0605 0.0801 0.0851 0.1010 0.0757 0.1191 0.1292 0.1030 0.1695 0.1622 0.2533 0.1906 0.3368 0.1979 0.3603 0.2962 0.3384 0.4083 0.3799 0.5618 0.2598 0.2729 0.2758 0.3419 0.0111 0.0311 0.0984 0.0003 0.0003 0.0003 0.0008 0.0127 0.0165 0.0151 0.0396 0.0243 0.1701 0.1410 0.1217 nd nd nd nd nd nd 0.8754 0.3668 0.3782 0.3205 0.0371 0.2988 0.5105 0.1460 0.1892 0.2627 0.1322 0.3288 0.2699 0.2846 0.3052 nd nd nd nd 0.3536 0.0443 0.1405 0.1524 0.1860 0.0477 0.0759 0.2192 0.0822 0.2424 0.1139 0.2058 nd nd nd 0.2503 0.1457 0.1794 0.1818 0.1668 0.0002 0.1263 0.1185 nd nd nd nd 0.2377 0.2841 0.1819 0.2105 nd nd nd nd nd nd nd nd 0.2351 0.2461 0.2598 0.2689 nd nd nd nd 0.4181 0.7744 0.5137 0.4043 0.2047 0.2779 0.1728 0.1248 0.2204 0.2304 0.2658 0.2346 0.2802 0.2247 0.1297 0.2390 0.1596 0.2915 0.2745 0.1793 0.1404 0.1188 0.0929 0.0899 0.1764 0.2119 0.1588 0.2351 0.1605 0.1556 0.3654 0.3084 0.2930 0.1821 0.2132 0.2385 0.3475 0.2417 0.2812 0.2485 0.3759 0.4126 0.4412 0.3459 0.2648 0.3044 0.3466 0.2962 0.3847 0.3845 0.5457 0.4544 0.3404 0.2712 0.3778 0.2229 0.4775 0.7030 0.7597 0.6716 0.1716 0.3070 0.3711 0.5094 0.4723 1.0729 0.8449 0.6847 5-vinyl-1,3-oxazolidine 2 thione nd nd nd nd nd nd nd nd 0.0075 0.0030 0.0063 0.0231 0.0173 0.0065 0.0279 0.0121 0.0042 0.0034 0.0088 0.0073 nd nd nd nd 0.0007 0.0010 0.0000 nd nd nd nd 0.0072 0.0036 0.0043 0.0089 0.0066 0.0000 0.0000 0.0000 0.0003 0.0002 0.0002 0.0000 0.0001 0.0031 nd nd nd nd nd nd 0.0007 0.0000 0.0224 0.0098 0.0320 0.0037 0.0080 0.0038 0.0068 0.0002 0.0001 0.0006 0.0003 0.0063 0.0000 0.0004 0.0005 0.0008 0.0005 0.0023 0.0004 0.0041 0.0054 0.0033 0.0004 0.0003 0.0002 0.0003 0.0008 0.0005 0.0018 0.0039 0.0002 0.0004 0.0011 0.0017 0.0001 0.0001 0.0001 0.0001 0.0048 nd nd nd 0.0004 0.0008 0.0005 0.0008 0.0011 0.0008 0.0007 0.0023 nd nd nd nd 0.0005 0.0004 0.0008 0.0002 nd nd nd nd 0.2102 0.1332 0.1720 0.0682 0.1260 0.1314 0.1632 0.3650 0.3104 0.0416 0.2359 0.1790 0.1442 0.3016 0.4122 0.5627 0.1091 0.0572 0.1668 0.2118 0.2577 0.1541 0.3458 0.0930 0.0934 0.1797 0.0245 0.0428 0.1174 0.2840 0.2394 0.1055 0.0027 0.0057 0.0037 0.0015 0.0339 0.0403 0.0539 0.0876 0.0042 0.0048 0.0031 0.0084 0.0354 0.0305 0.0269 0.0328 0.0014 0.0059 0.0024 0.0021 0.0336 0.0626 0.0371 0.0366 0.0024 0.0093 0.0166 0.0084 0.0438 0.0523 0.0315 0.0144 3-(methylsulfinyl)propyl isothiocyanate 0.1165 0.1488 0.0950 0.1055 0.1295 0.1626 0.0890 0.1703 0.1109 0.1034 0.1230 0.1773 0.0720 0.0891 0.1243 0.0962 0.0206 0.0216 0.0289 0.0225 0.0264 0.0092 0.0161 0.0241 0.1896 0.3319 0.0591 0.0014 0.0011 0.0011 0.0038 0.0610 0.0527 0.0484 0.0988 0.0766 0.1368 0.0858 0.1107 0.1064 0.0687 0.1421 0.1301 0.1144 0.1131 0.0013 0.0014 0.0010 0.0012 0.0010 0.0016 0.0009 0.0982 0.1369 0.1131 0.1853 0.0410 0.0882 0.0483 0.0913 0.0817 0.0729 0.1759 0.0512 0.0012 0.0007 0.0010 0.0009 0.0006 0.0008 0.0005 0.0008 0.0010 0.0008 0.0009 0.0008 0.3985 0.3381 0.3332 0.0205 0.0145 0.0217 0.0502 0.0030 0.0032 0.0045 0.0035 0.1102 0.1011 0.0265 0.0692 0.0507 0.0097 0.0062 0.0090 0.1045 0.0549 0.0320 0.0436 0.0772 0.0966 0.0773 0.0592 nd nd nd nd 0.1598 0.0730 0.1441 0.0298 nd nd nd nd 0.4611 0.3473 0.3888 0.2189 0.2377 0.2718 0.2984 0.4176 0.4924 0.2187 0.4257 0.4098 0.4921 0.5174 0.5444 0.6602 0.3008 0.2067 0.3248 0.3643 0.4484 0.3585 0.5016 0.2215 0.2617 0.3615 0.0949 0.1989 0.2610 0.5085 0.3832 0.2444 0.0178 0.0408 0.0219 0.0142 0.1291 0.1535 0.1241 0.2241 0.0272 0.0281 0.0158 0.0330 0.1177 0.0879 0.0680 0.0789 0.0051 0.0153 0.0090 0.0079 0.0503 0.0643 0.0387 0.0351 0.0100 0.0236 0.0540 0.0189 0.0742 0.0860 0.0458 0.0206 4-(methylsulfinyl)butyl isothiocyanate 0.2992 0.3925 0.2321 0.2900 0.2400 0.3220 0.2025 0.3235 0.3060 0.2344 0.3321 0.4940 0.2430 0.1988 0.3217 0.2319 0.0989 0.0399 0.1933 0.1052 0.1753 0.0549 0.0954 0.1318 0.0016 0.0069 0.0158 0.0002 0.0070 0.0038 0.0062 0.1906 0.1701 0.1382 0.3344 0.2168 0.4369 0.2798 0.3793 nd nd nd nd nd nd 0.6371 0.1469 0.3084 0.1763 0.0227 0.2426 0.6272 0.3164 0.5524 0.4493 0.6467 0.2087 0.4264 0.1932 0.3652 nd nd nd nd 0.1798 0.0133 0.1530 0.1595 0.0729 0.0228 0.0872 0.2833 0.0978 0.2469 0.0869 0.1915 nd nd nd 0.0824 0.0745 0.0963 0.2273 0.2000 0.0017 0.1301 0.1077 nd nd nd nd 0.2459 0.0614 0.0207 0.0455 nd nd nd nd nd nd nd nd 0.0288 0.0352 0.0363 0.0274 nd nd nd nd 0.0485 0.0789 0.0546 0.0178 1.0402 0.9034 0.7353 0.3934 0.7225 0.7759 0.8977 1.2534 2.2296 0.5982 1.1752 1.4233 1.1340 1.9998 2.3643 2.6226 0.7909 0.4754 0.8796 0.8874 1.5738 1.2580 1.9592 0.8426 0.6842 0.9160 0.3210 0.6012 0.9392 1.7100 1.3979 0.9043 0.0841 0.1770 0.0944 0.0592 0.6213 0.7908 0.6896 1.0699 0.0985 0.1009 0.0711 0.1085 0.4723 0.3824 0.3927 0.3808 0.0293 0.0687 0.0487 0.0336 0.3036 0.4199 0.2639 0.2379 0.0372 0.1117 0.1556 0.0629 0.3656 0.4852 0.2913 0.1230 indole-3-acetonitrile nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd nd 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0004 0.0005 0.0003 0.0005 0.0004 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0003 0.0002 0.0002 0.0002 0.0001 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0004 0.0004 0.0006 0.0005 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0102 0.0063 0.0109 0.0162 0.0195 0.0368 0.0075 0.0257 0.0188 0.0545 0.0234 0.0294 0.0481 0.0584 0.0975 0.0699 0.0710 0.0841 0.0961 0.1615 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0002 0.0001 0.0001 0.0002 0.0002 0.0003 0.0003 0.0001 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0001 0.0001 0.0001 0.0002 0.0002 0.0001 0.0002 0.0002 0.0002 0.0002 0.0029 0.0002 0.0002 0.0050 0.0034 0.0081 0.0071 0.0067 0.0270 0.0118 0.0099 0.0034 0.0041 0.0064 0.0000 0.0214 0.0174 0.0094 0.0015 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention time (min) Quantified m/z CAS number 3-Butenenitrile 2.39 67.0000 109-75-1 4-pentenenitrile 4.10 81.0000 592-51-8 allyl isothiocyanate 6.60 99.0000 57-06-7 3-hydroxypentenenitrile 7.59 57.0000 27451-36-1 3-butenyl isothiocyanate 8.68 113.0000 3386-97-8 1-cyano-2,3-epithiopropane 8.81 99.0000 58130-93-1 4-(methylsulfanyl)butanenitrile 10.91 61.0000 59121-24-3 1-cyano-3,4-epithiobutane 11.34 113.0000 54096-45-6 5-(methylsulfanyl)pentanenitrile 14.60 129.0000 59121-25-4 1-cyano-2-hydroxy-3,4-epithiobutane A 15.35 129.0000 30381-35-2 1-cyano-2-hydroxy-3,4-epithiobutane B 15.99 129.0000 30381-35-2 3-(methylsulfanyl)propyl isothiocyanate 18.35 101.0000 505-79-3 4-(methylsulfinyl)butanenitrile 20.21 64.0000 61121-65-1 4-(methylsulfanyl)butyl isothiocyanate 21.53 115.0000 4430-36-8 5-(methylsulfinyl)pentanenitrile 23.08 55.0000 61121-66-2 5-vinyl-1,3-oxazolidine 2 thione 23.07 129.0000 13190-34-6 3-(methylsulfinyl)propyl isothiocyanate 24.36 72.0000 505-44-2 4-(methylsulfinyl)butyl isothiocyanate 26.55 160.0000 4478-93-7 indole-3-acetonitrile 27.08 155.0000 771-51-7 METABOLITES_END #END