#METABOLOMICS WORKBENCH hanschen_20240712_034529 DATATRACK_ID:5003 STUDY_ID:ST003342 ANALYSIS_ID:AN005477 PROJECT_ID:PR002078
VERSION             	1
CREATED_ON             	July 23, 2024, 2:55 pm
#PROJECT
PR:PROJECT_TITLE                 	Glucosinolate profile and specifier protein activity determine the glucosinolate
PR:PROJECT_TITLE                 	hydrolysis product formation in kohlrabi (Brassica oleracea var. gongylodes) in
PR:PROJECT_TITLE                 	a tissue-specific way
PR:PROJECT_SUMMARY               	Glucosinolates, commonly found in Brassica vegetables, are hydrolyzed by
PR:PROJECT_SUMMARY               	myrosinase to form bioactive isothiocyanates unless specifier proteins redirect
PR:PROJECT_SUMMARY               	the degradation to less bioactive nitriles and epithionitriles. Here, the
PR:PROJECT_SUMMARY               	tissue-specific impact of specifier proteins on the outcome of glucosinolate
PR:PROJECT_SUMMARY               	hydrolysis in nine kohlrabi tissues was investigated. Glucosinolates and their
PR:PROJECT_SUMMARY               	hydrolysis product profiles, epithiospecifier protein and myrosinase activity
PR:PROJECT_SUMMARY               	and protein abundance patterns of key glucosinolate biosynthesis, transport and
PR:PROJECT_SUMMARY               	hydrolysis proteins were determined and correlated to the metabolites in the
PR:PROJECT_SUMMARY               	kohlrabi tissues. Leaf tissues were rich in glucoraphanin, while bulb tissues
PR:PROJECT_SUMMARY               	contained more glucoerucin. Moreover, a higher proportion of isothiocyanates was
PR:PROJECT_SUMMARY               	formed in leaf stalk, bulb peel, stem and root, tissues with relatively higher
PR:PROJECT_SUMMARY               	ESM1 abundance and a higher ratio of myrosinase activity to ESP activity. This
PR:PROJECT_SUMMARY               	study shows that tissue-specific glucosinolate hydrolysis is mediated by
PR:PROJECT_SUMMARY               	glucosinolate biosynthesis and profiles, myrosinase activity and specifier
PR:PROJECT_SUMMARY               	protein as well as modifier protein abundance.
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                         	00493370178250
PR:FUNDING_SOURCE                	Leibniz Association
PR:PROJECT_COMMENTS              	J16/2017
#STUDY
ST:STUDY_TITLE                   	Glucosinolate profile and specifier protein activity determine the glucosinolate
ST:STUDY_TITLE                   	hydrolysis product formation in kohlrabi (Brassica oleracea var. gongylodes) in
ST:STUDY_TITLE                   	a tissue-specific way
ST:STUDY_SUMMARY                 	Glucosinolates, commonly found in Brassica vegetables, are hydrolyzed by
ST:STUDY_SUMMARY                 	myrosinase to form bioactive isothiocyanates unless specifier proteins redirect
ST:STUDY_SUMMARY                 	the degradation to less bioactive nitriles and epithionitriles. Here, the
ST:STUDY_SUMMARY                 	tissue-specific impact of specifier proteins on the outcome of glucosinolate
ST:STUDY_SUMMARY                 	hydrolysis in nine kohlrabi tissues was investigated. Glucosinolate and their
ST:STUDY_SUMMARY                 	hydrolysis product profiles, epithiospecifier protein and myrosinase activity
ST:STUDY_SUMMARY                 	and protein abundance patterns of key glucosinolate biosynthesis, transport and
ST:STUDY_SUMMARY                 	hydrolysis proteins were determined and correlated to the metabolites in the
ST:STUDY_SUMMARY                 	kohlrabi tissues. Leaf tissues were rich in glucoraphanin, while bulb tissues
ST:STUDY_SUMMARY                 	contained more glucoerucin. Moreover, a higher proportion of isothiocyanates was
ST:STUDY_SUMMARY                 	formed in leaf stalk, bulb peel, stem and root, tissues with relatively higher
ST:STUDY_SUMMARY                 	ESM1 abundance and a higher ratio of myrosinase activity to ESP activity. This
ST:STUDY_SUMMARY                 	study shows that tissue-specific glucosinolate hydrolysis is mediated by
ST:STUDY_SUMMARY                 	glucosinolate biosynthesis and profiles, myrosinase activity and specifier
ST:STUDY_SUMMARY                 	protein as well as modifier protein abundance.
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, 14979 Großbeeren, Brandenburg, Germany
ST:EMAIL                         	hanschen@igzev.de
ST:PHONE                         	00493370178250
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Brassica oleracea
SU:GENOTYPE_STRAIN               	Brassica oleracea var. gongylodes cv. 'Kolibri'
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           	-	K1	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20210830_K1.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K2	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20210830_K2.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K3	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20210830_K3.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K4	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20210830_K4.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K5	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20210830_K5.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K6	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20210830_K6.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K7	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20210830_K7.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K8	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20210830_K8.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K9	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20210830_K9.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K10	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20210830_K10.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K11	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20210830_K11.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K12	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20210830_K12.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K13	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20210830_K13.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K14	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20210830_K14.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K15	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20210830_K15.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K16	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20210830_K16.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K17	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20210830_K17.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K18	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20210830_K18.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K19	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20210830_K19.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K20	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20210830_K20.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K21	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20210830_K21.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K22	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20210901_K22.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K23	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20210901_K23.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K24	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20210901_K24.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K25	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20210901_K25.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K26	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20210901_K26.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K27	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20210901_K27.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K28	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20210901_K28.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K29	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20210901_K29.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K30	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20210901_K30.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K31	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20210901_K31.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K32	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20210901_K32.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K33	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20210901_K33.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K34	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20210901_K34.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K35	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20210901_K35.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K36	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20210901_K36.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K37	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20210901_K37.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K38	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20210901_K38.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K39	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20210901_K39.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K40	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20210901_K40.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K41	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20210901_K41.mzML; Experimental replicate=1; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K42	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20210901_K42.mzML; Experimental replicate=1; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K43	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20210902_K43.mzML; Experimental replicate=1; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K44	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20210902_K44.mzML; Experimental replicate=1; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K45	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20210902_K45.mzML; Experimental replicate=1; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K280	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20211215_K280.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K281	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20211215_K281.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K282	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20211215_K282.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K283	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20211215_K283.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K284	Sample source:Brassica plant tissues | Tissue:Leaf midvein	RAW_FILE_NAME(Raw file name)=20211215_K284.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K285	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20211215_K285.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K286	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20211215_K286.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K287	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20211215_K287.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K288	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20211215_K288.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K289	Sample source:Brassica plant tissues | Tissue:Leaf lamina	RAW_FILE_NAME(Raw file name)=20211215_K289.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K290	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20211215_K290.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K291	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20211215_K291.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K292	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20211215_K292.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K293	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20211215_K293.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K294	Sample source:Brassica plant tissues | Tissue:Leaf margin	RAW_FILE_NAME(Raw file name)=20211215_K294.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K295	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20211215_K295.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K296	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20211215_K296.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K297	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20211215_K297.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K298b	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20211215_K298B.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K299	Sample source:Brassica plant tissues | Tissue:Leaf stalk	RAW_FILE_NAME(Raw file name)=20211215_K299.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K300	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20211215_K300.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K301	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20211215_K301.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K302	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20211215_K302.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K303b	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20211215_K303B.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K304	Sample source:Brassica plant tissues | Tissue:Bulb core	RAW_FILE_NAME(Raw file name)=20211215_K304.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K305	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20211215_K305.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K306	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20211215_K306.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K307	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20211215_K307.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K308	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20211213_K308.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K309	Sample source:Brassica plant tissues | Tissue:Bulb middle part	RAW_FILE_NAME(Raw file name)=20211215_K309.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K310	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20211215_K310.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K311	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20211215_K311.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K312	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20211215_K312.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K313	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20211215_K313.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K314	Sample source:Brassica plant tissues | Tissue:Bulb peel	RAW_FILE_NAME(Raw file name)=20211215_K314.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K315	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20211215_K315.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K316	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20211215_K316.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K317	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20211215_K317.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K318	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20211215_K318.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K319	Sample source:Brassica plant tissues | Tissue:Stem	RAW_FILE_NAME(Raw file name)=20211215_K319.mzML; Experimental replicate=2; Biological replicate=5
SUBJECT_SAMPLE_FACTORS           	-	K320	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20211215_K320.mzML; Experimental replicate=2; Biological replicate=1
SUBJECT_SAMPLE_FACTORS           	-	K321	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20211215_K321.mzML; Experimental replicate=2; Biological replicate=2
SUBJECT_SAMPLE_FACTORS           	-	K322	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20211215_K322.mzML; Experimental replicate=2; Biological replicate=3
SUBJECT_SAMPLE_FACTORS           	-	K323	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20211215_K323.mzML; Experimental replicate=2; Biological replicate=4
SUBJECT_SAMPLE_FACTORS           	-	K324	Sample source:Brassica plant tissues | Tissue:Root	RAW_FILE_NAME(Raw file name)=20211215_K324.mzML; Experimental replicate=2; Biological replicate=5
#COLLECTION
CO:COLLECTION_SUMMARY            	The kohlrabi plants were harvested at maturity (68 days after sowing). Nine
CO:COLLECTION_SUMMARY            	organs were harvested from each kohlrabi plant (Figure 1B). Regarding the leaf
CO:COLLECTION_SUMMARY            	tissues, the third youngest leaf was harvested and separated into four parts
CO:COLLECTION_SUMMARY            	(leaf midvein, leaf lamina, leaf margin and leaf stalk). Further, three parts of
CO:COLLECTION_SUMMARY            	the bulb (bulb core, bulb middle part and bulb peel) the stem and the root were
CO:COLLECTION_SUMMARY            	harvested as well (Figure 1B). Five biological replicates for each plant organ
CO:COLLECTION_SUMMARY            	were prepared comprising of three pooled plants. The harvested plant organ
CO:COLLECTION_SUMMARY            	materials were weighed, put into 20 mL vials (polyvial V; Zinsser Analytics
CO:COLLECTION_SUMMARY            	GmbH, Eschborn, Germany), immediately flash frozen in liquid nitrogen, stored at
CO:COLLECTION_SUMMARY            	−20 °C and then subsequently freeze-dried. For the homogenization metal balls
CO:COLLECTION_SUMMARY            	(8 mm ⌀) were added to each vial and the samples were ground to a fine powder
CO:COLLECTION_SUMMARY            	within 2 min using a mixer mill at 30 Hz (MM400, Retsch GmbH, Haan, Germany).
CO:COLLECTION_SUMMARY            	The kohlrabi stem sample which was tough, was allowed to cool (at room
CO:COLLECTION_SUMMARY            	temperature) and the grinding was repeated to get the fine powder. The samples
CO:COLLECTION_SUMMARY            	were then stored at −20 °C until the subsequent experiments. The whole
CO:COLLECTION_SUMMARY            	experiment was performed two times independently.
CO:COLLECTION_PROTOCOL_FILENAME  	ProtocolKohlrabi.pdf
CO:SAMPLE_TYPE                   	Plant
#TREATMENT
TR:TREATMENT_SUMMARY             	The seeds of kohlrabi (B. oleracea var. gongylodes cv. Kolibri) obtained from
TR:TREATMENT_SUMMARY             	Bejo Samen GmbH, (Sonsbeck, Germany) were grown in seed trays and then
TR:TREATMENT_SUMMARY             	transferred to single 15 cm diameter polypropylene pots containing soil
TR:TREATMENT_SUMMARY             	(Einheitserde T, Einheitserde Werkverband e.V., Germany) after germination. The
TR:TREATMENT_SUMMARY             	plants were grown under controlled growth conditions in a phytochamber (ENGIE
TR:TREATMENT_SUMMARY             	Deutschland GmbH, Köln, Germany) with mercury to metal halide conversion lamp
TR:TREATMENT_SUMMARY             	(Clean Ace (Daylight) Mogul Base, 6500K CCT/90CRI; EYE Lighting International,
TR:TREATMENT_SUMMARY             	Mentor, OH) at the Leibniz Institute of Vegetable and Ornamental Crops in
TR:TREATMENT_SUMMARY             	Großbeeren, Germany. The following growth conditions were used: temperature 22
TR:TREATMENT_SUMMARY             	°C to 18 °C (day to night), 12 h photoperiod, light intensity 500 μmol m−2
TR:TREATMENT_SUMMARY             	s−1 and 70 % air humidity. The plants were watered as needed and no fertilizer
TR:TREATMENT_SUMMARY             	was added during the growth period.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The volatile glucosinolate (GLS) hydrolysis products were extracted from the
SP:SAMPLEPREP_SUMMARY            	homogenized plant material and quantified according to Friedrich, Wermter,
SP:SAMPLEPREP_SUMMARY            	Andernach, Witzel, and Hanschen (2022) with small modifications. Briefly, 250
SP:SAMPLEPREP_SUMMARY            	µL of water was added to 25 mg of freeze-dried material and incubated for one
SP:SAMPLEPREP_SUMMARY            	hour at room temperature. After incubation, the GLS hydrolysis products were
SP:SAMPLEPREP_SUMMARY            	then extracted with methylene chloride three times (with 2 mL in the first and
SP:SAMPLEPREP_SUMMARY            	1.5 mL in the second and third extraction step) in the presence of 0.2 µmol
SP:SAMPLEPREP_SUMMARY            	benzonitrile internal standard. After each extraction steps, samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged and the methylene chloride phase was then filtered over anhydrous
SP:SAMPLEPREP_SUMMARY            	sodium sulfate, collected and finally concentrated under a nitrogen stream to
SP:SAMPLEPREP_SUMMARY            	300 µL. Reference: Friedrich, K., Wermter, N. S., Andernach, L., Witzel, K., &
SP:SAMPLEPREP_SUMMARY            	Hanschen, F. S. (2022). Formation of volatile sulfur compounds and
SP:SAMPLEPREP_SUMMARY            	S-methyl-L-cysteine sulfoxide in Brassica oleracea vegetables. Food Chemistry,
SP:SAMPLEPREP_SUMMARY            	383, 132544.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	ProtocolKohlrabi.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The volatile compounds were analyzed by gas chromatography mass spectrometry
CH:CHROMATOGRAPHY_SUMMARY        	(GC-MS) system (7890 A GC with 5975C Inert XL MSD, Agilent Technologies
CH:CHROMATOGRAPHY_SUMMARY        	Deutschland GmbH, Waldbronn, Germany) by using a SGE BPX5 column (30 m × 0.25
CH:CHROMATOGRAPHY_SUMMARY        	mm × 0.25 μm) (Trajan Scientific Europe Ltd., Victoria, Australia). After
CH:CHROMATOGRAPHY_SUMMARY        	splitless injection of 1 µL of sample solution at 190°C, analytes were
CH:CHROMATOGRAPHY_SUMMARY        	separated with He as carrier gas (1.8 mL/min) and a temperature gradient
CH:CHROMATOGRAPHY_SUMMARY        	starting at 37°C (for 3 min) rising with 9°C/min to 90°C (2 min hold) then to
CH:CHROMATOGRAPHY_SUMMARY        	110°C with 3°C/min, further increased to 210°C with 9°C/min, then to 223°C
CH:CHROMATOGRAPHY_SUMMARY        	with 3°C/min, then to 230°C with 9°C/min and finally the GC was heated to
CH:CHROMATOGRAPHY_SUMMARY        	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                     	-
CH:COLUMN_TEMPERATURE            	starting at 37°C (for 3 min) rising with 9°C/min to 90°C (2 min hold) then to
CH:COLUMN_TEMPERATURE            	110°C with 3°C/min, further increased to 210°C with 9°C/min, then to 223°C
CH:COLUMN_TEMPERATURE            	with 3°C/min, then to 230°C with 9°C/min and finally the GC was heated to
CH:COLUMN_TEMPERATURE            	310°C with 35°C/min (6 min hold)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	ProtocolKohlrabi.pdf
#MS
MS:INSTRUMENT_NAME               	Agilent 5975C
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	The identification of glucosinolate hydrolysis products was based on comparison
MS:MS_COMMENTS                   	of their mass spectra to those of authentic standards and retention time as well
MS:MS_COMMENTS                   	as by comparison of mass spectra with literature data (Spencer & Daxenbichler,
MS:MS_COMMENTS                   	1980). The response factors of the compounds relative to the internal standard
MS:MS_COMMENTS                   	benzonitrile obtained from calibration curves of authentic standards was used to
MS:MS_COMMENTS                   	quantify the hydrolysis products. For any given compound without a standard, the
MS:MS_COMMENTS                   	response factor of the chemically most similar compound was used. MassHunter
MS:MS_COMMENTS                   	version 10.2 (AgilentTechnologies Deutschland GmbH, Waldbronn, Germany) was used
MS:MS_COMMENTS                   	for data analysis and quantification of compounds. Agilent MSD ChemStation data
MS:MS_COMMENTS                   	were transformed to MassHunter format using the MassHunter GC/MS Translator
MS:MS_COMMENTS                   	B.0705 2479. Reference: Spencer, G. F., & Daxenbichler, M. E. (1980). Gas
MS:MS_COMMENTS                   	chromatography‐mass spectrometry of nitriles, isothiocyanates and
MS:MS_COMMENTS                   	oxazolidinethiones derived from cruciferous glucosinolates. Journal of the
MS:MS_COMMENTS                   	Science of Food and Agriculture, 31, 359-367.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	µmol/g dry weight of tissue
MS_METABOLITE_DATA_START
Samples	K1	K2	K3	K4	K5	K6	K7	K8	K9	K10	K11	K12	K13	K14	K15	K16	K17	K18	K19	K20	K21	K22	K23	K24	K25	K26	K27	K28	K29	K30	K31	K32	K33	K34	K35	K36	K37	K38	K39	K40	K41	K42	K43	K44	K45	K280	K281	K282	K283	K284	K285	K286	K287	K288	K289	K290	K291	K292	K293	K294	K295	K296	K297	K298b	K299	K300	K301	K302	K303b	K304	K305	K306	K307	K308	K309	K310	K311	K312	K313	K314	K315	K316	K317	K318	K319	K320	K321	K322	K323	K324
Factors	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf midvein	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf lamina	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf margin	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Leaf stalk	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb core	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb middle part	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Bulb peel	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Stem	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root	Sample source:Brassica plant tissues | Tissue:Root
4-(methylthio)butanenitrile	0.032	0.022	0.208	0.409	0.033	0.032	0.014	0.048	0.048	0.032	0.022	0.030	0.026	0.016	0.016	0.065	0.036	0.266	0.962	0.047	4.123	4.165	4.500	5.921	4.034	5.199	3.788	7.970	9.411	3.630	1.492	0.491	1.329	1.601	0.259	0.499	0.120	0.481	0.470	0.737	0.515	0.755	0.502	0.486	0.229	0.012	0.007	0.010	0.015	0.012	0.000	0.000	0.000	0.000	0.005	0.000	0.059	0.000	0.004	0.004	0.041	0.033	0.048	0.045	0.048	3.917	3.850	3.728	3.367	3.951	5.293	6.388	4.222	6.295	5.033	0.174	0.124	0.150	0.243	0.238	0.230	0.000	0.214	0.347	0.298	0.942	0.931	0.542	0.922	0.735
3-(methylthio)propyl isothiocyanate	0.015	0.011	0.273	0.742	0.023	0.000	0.000	0.008	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.205	0.049	1.020	2.138	0.117	0.134	0.346	0.126	0.168	0.197	0.233	1.294	0.856	0.771	0.445	1.436	1.043	2.816	2.434	1.196	6.581	3.748	6.969	7.227	6.341	2.949	3.288	1.493	1.106	0.618	0.004	0.002	0.006	0.006	0.003	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.071	0.032	0.062	0.093	0.044	0.100	0.242	0.167	0.085	0.174	1.398	1.815	1.890	1.292	1.748	1.931	1.894	2.134	2.374	1.952	3.086	3.231	3.178	5.428	3.938	4.481	2.441	2.527	2.232	2.143
5-(methylthio)pentanenitrile	0.082	0.066	0.251	0.317	0.058	0.071	0.026	0.098	0.124	0.046	0.038	0.058	0.081	0.053	0.026	0.060	0.066	0.184	0.660	0.045	6.397	6.442	7.408	9.402	6.255	8.983	3.883	11.179	12.606	4.455	1.471	0.395	1.305	1.443	0.167	0.251	0.076	0.257	0.307	0.245	0.250	0.415	0.257	0.279	0.114	0.050	0.022	0.036	0.037	0.033	0.006	0.000	0.006	0.000	0.000	0.000	0.072	0.000	0.000	0.000	0.099	0.071	0.123	0.095	0.077	9.077	7.405	7.425	7.713	7.169	6.132	7.842	4.781	8.372	5.059	0.148	0.116	0.131	0.168	0.179	0.145	0.178	0.125	0.199	0.138	0.513	0.694	0.515	0.794	0.600
4-(methylthio)butyl isothiocyanate	0.140	0.099	0.663	1.779	0.125	0.060	0.048	0.094	0.031	0.042	0.019	0.036	0.028	0.007	0.014	0.572	0.177	1.656	4.513	0.359	1.172	3.638	1.191	1.226	1.484	2.106	5.938	6.478	5.123	2.926	4.345	2.849	8.439	7.243	2.415	11.758	6.407	13.298	14.693	11.680	8.844	10.493	5.687	4.166	2.258	0.074	0.019	0.059	0.064	0.030	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.573	0.206	0.439	0.463	0.229	1.250	2.968	1.797	0.977	2.209	7.236	9.139	7.700	7.013	7.090	4.594	4.460	5.207	4.856	3.960	6.333	8.478	7.636	10.833	8.110	16.126	11.873	12.959	9.847	9.684
4-(methylsulfinyl)butanenitrile	7.594	6.495	8.150	7.965	9.674	6.610	4.983	6.462	7.638	7.837	7.696	6.966	8.758	8.889	9.866	8.570	9.085	8.255	8.401	7.647	0.435	0.153	0.000	0.317	0.052	4.131	3.900	4.958	5.041	5.208	6.576	4.573	5.539	7.524	4.834	0.130	0.034	0.033	0.086	0.086	0.000	0.000	0.000	0.017	0.000	4.593	4.606	4.479	4.601	5.888	2.558	3.330	3.121	4.009	3.747	2.624	4.896	4.488	5.580	5.089	4.667	6.069	5.079	4.867	5.750	0.065	0.036	0.033	0.036	0.077	2.875	3.904	2.021	2.935	1.996	1.662	0.000	1.530	2.041	2.482	0.074	0.049	0.000	0.038	0.036	0.030	0.036	0.033	0.040	0.032
3-(methylsulfinyl)propyl isothiocyanate	1.398	1.528	3.721	2.718	5.756	0.344	0.587	0.344	0.104	0.413	0.230	0.243	0.178	0.182	0.634	8.243	5.759	7.928	5.939	9.370	0.011	0.005	0.004	0.004	0.000	0.098	2.976	0.916	0.628	1.251	1.127	4.413	4.220	1.873	6.371	2.295	1.746	1.836	2.956	1.693	0.316	0.299	0.042	0.157	0.042	0.933	1.043	1.198	1.804	0.851	0.043	0.072	0.054	0.065	0.051	0.010	0.046	0.109	0.062	0.035	3.951	4.082	4.267	6.882	3.459	0.005	0.000	0.000	0.000	0.006	1.134	2.264	1.461	1.000	1.228	5.775	6.385	5.888	6.595	6.737	0.643	0.534	0.334	0.652	0.425	0.221	0.161	0.215	0.145	0.171
5-(methylsulfinyl)pentanenitrile	17.652	14.306	17.077	14.970	16.775	18.788	13.559	17.699	21.610	19.121	19.530	17.878	22.196	22.223	20.040	9.370	11.292	11.313	10.476	7.472	0.413	0.288	0.369	0.677	0.271	7.286	5.435	7.973	9.920	7.310	12.826	6.982	8.503	14.456	7.770	0.208	0.000	0.151	0.187	0.000	0.000	0.000	0.000	0.062	0.010	12.106	11.459	10.284	10.179	14.686	8.567	13.206	10.284	15.565	11.170	10.664	19.063	16.213	23.005	17.590	8.219	10.433	8.690	9.231	9.328	0.183	0.114	0.113	0.127	0.197	3.805	4.497	2.188	3.593	2.334	2.814	2.949	2.713	3.399	4.133	0.111	0.081	0.044	0.081	0.071	0.094	0.117	0.108	0.115	0.102
4-(methylsulfinyl)butyl isothiocyanate	5.716	5.979	12.023	10.025	15.516	1.656	3.227	1.628	0.491	1.852	0.979	0.957	0.748	0.601	1.951	14.220	10.228	15.420	12.494	14.713	0.024	0.041	0.027	0.062	0.028	0.554	8.041	3.609	3.233	3.887	4.950	11.789	12.012	8.040	17.154	5.156	4.089	4.326	6.582	3.807	1.377	1.374	0.218	0.826	0.238	6.375	6.404	6.262	9.616	5.170	0.250	0.620	0.431	0.722	0.476	0.477	0.385	0.756	0.484	0.247	13.814	14.187	13.710	25.038	11.891	0.015	0.021	0.000	0.000	0.033	3.449	5.601	3.241	2.822	3.083	18.401	21.261	19.936	21.784	21.898	1.886	1.811	1.218	2.052	1.451	1.154	1.155	1.637	0.911	1.154
3-phenylpropionitrile	0.003	0.003	0.005	0.004	0.004	0.000	0.000	0.000	0.002	0.003	0.000	0.002	0.003	0.002	0.003	0.002	0.003	0.003	0.004	0.000	0.022	0.027	0.029	0.018	0.025	0.115	0.084	0.054	0.035	0.078	0.011	0.010	0.000	0.000	0.000	0.034	0.015	0.015	0.014	0.026	0.109	0.149	0.029	0.032	0.032	0.003	0.002	0.004	0.002	0.004	0.000	0.000	0.000	0.000	0.002	0.000	0.000	0.000	0.000	0.000	0.003	0.000	0.003	0.003	0.005	0.033	0.021	0.024	0.019	0.031	0.116	0.074	0.075	0.059	0.083	0.000	0.000	0.000	0.000	0.000	0.019	0.021	0.014	0.012	0.018	0.082	0.070	0.050	0.071	0.078
2-phenylethyl isothiocyanate	0.012	0.013	0.021	0.026	0.016	0.005	0.007	0.005	0.002	0.009	0.004	0.004	0.002	0.000	0.006	0.029	0.025	0.039	0.046	0.038	0.028	0.095	0.032	0.021	0.028	0.079	0.341	0.092	0.049	0.159	0.056	0.115	0.031	0.028	0.032	1.661	1.124	0.814	0.856	1.880	7.036	8.371	1.737	1.428	1.935	0.007	0.004	0.007	0.005	0.005	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.021	0.012	0.011	0.015	0.018	0.009	0.015	0.012	0.006	0.022	0.225	0.137	0.154	0.084	0.193	0.065	0.027	0.032	0.043	0.037	0.927	1.199	1.073	1.030	1.074	5.934	2.889	2.918	2.214	3.396
indol-3-acetonitrile	0.0501	0.0631	0.0689	0.0272	0.0599	0.0183	0.0093	0.0102	0.0130	0.0070	0.0089	0.0083	0.0102	0.0084	0.0089	0.0344	0.0904	0.0417	0.0196	0.0241	0.0129	0.0104	0.0095	0.0143	0.0179	0.0527	0.0173	0.0223	0.0245	0.0221	0.0264	0.0176	0.0163	0.0198	0.0125	0.0104	0.0058	0.0080	0.0100	0.0047	0.0771	0.1238	0.0305	0.0552	0.0348	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000
1-methoxyindol-3-acetonitrile	0.1332	0.1175	0.1392	0.0589	0.0897	0.2637	0.1683	0.1449	0.2111	0.1729	0.2513	0.2978	0.2354	0.2373	0.4041	0.0261	0.0570	0.0390	0.0185	0.0216	0.0272	0.0000	0.0050	0.0065	0.0100	0.0165	0.0024	0.0038	0.0000	0.0045	0.0096	0.0000	0.0000	0.0000	0.0000	0.0077	0.0057	0.0037	0.0066	0.0000	0.0074	0.0047	0.0015	0.0000	0.0008	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000	0.000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention time (min) Experiment 1	Retention time (min) Experiment 2	Quantified m/z	CAS number
4-(methylthio)butanenitrile	11.70	10.84	61	59121-24-3
3-(methylthio)propyl isothiocyanate	19.60	18.55	101	505-79-3
5-(methylthio)pentanenitrile	15.80	14.60	129	59121-25-4
4-(methylthio)butyl isothiocyanate	22.30	21.57	115	4430-36-8
4-(methylsulfinyl)butanenitrile	21.30	20.21	64	61121-65-1
3-(methylsulfinyl)propyl isothiocyanate	25.40	24.65	72	505-44-2
5-(methylsulfinyl)pentanenitrile	23.90	23.06	55	61121-66-2
4-(methylsulfinyl)butyl isothiocyanate	27.30	26.58	160	4478-93-7
3-phenylpropionitrile	17.00	15.97	131	645-59-0
2-phenylethyl isothiocyanate	22.90	22.18	163	2257-09-2
1-methoxyindol-3-acetonitrile	26.90	26.26	155	30536-48-2
indol-3-acetonitrile	27.90	27.90	155	771-51-7
METABOLITES_END
#END