#METABOLOMICS WORKBENCH philipp_westhoff_20230626_135907 DATATRACK_ID:4120 STUDY_ID:ST002779 ANALYSIS_ID:AN004526 PROJECT_ID:PR001734
VERSION             	1
CREATED_ON             	July 12, 2023, 2:05 pm
#PROJECT
PR:PROJECT_TITLE                 	20-0029 - Role of spatial differentiation of metabolism in local colonization of
PR:PROJECT_TITLE                 	microbiota along the root axis
PR:PROJECT_SUMMARY               	Longitudinal gut-axes of animals show spatial heterogeneity of microbiota
PR:PROJECT_SUMMARY               	related to physiological differentiation. Plant roots show functional
PR:PROJECT_SUMMARY               	heterogeneity in cellular architecture, transcriptome, metabolic states, and
PR:PROJECT_SUMMARY               	immunity. We hypothesized that axial differentiation impacts spatial
PR:PROJECT_SUMMARY               	colonization by rhizobiota along the root axis. We developed two growth systems,
PR:PROJECT_SUMMARY               	ArtSoil and CD-Rhizotrons, to dissect Arabidopsis thaliana roots into three
PR:PROJECT_SUMMARY               	segments. We identified distinct rhizobiota communities in the segments,
PR:PROJECT_SUMMARY               	supporting spatial microbiota differentiation along the axis. Root metabolite
PR:PROJECT_SUMMARY               	profiling revealed differential enrichment and specificity. Correlation analyses
PR:PROJECT_SUMMARY               	point to strong reliance of rhizobiota on carbohydrate supply from the host.
PR:PROJECT_SUMMARY               	Bioinformatic analyses and GUS histochemistry indicate sugar and/or
PR:PROJECT_SUMMARY               	microbe-induced accumulation of SWEET2, 4, and 12 sugar uniporters. Profiling of
PR:PROJECT_SUMMARY               	root-segments in sweet mutants showed impaired spatial rhizobiota arrangement.
PR:PROJECT_SUMMARY               	Correlation analysis revealed complex interconnected metabolite-rhizobiota
PR:PROJECT_SUMMARY               	networks. This work uncovers interdependency between root physiology and
PR:PROJECT_SUMMARY               	microbiota colonization and a contribution of SWEETs to shaping local adaptation
PR:PROJECT_SUMMARY               	of root microbiota.
PR:INSTITUTE                     	Heinrich Heine University Düsseldorf
PR:LABORATORY                    	Plant Metabolism and Metabolomics Laboratory
PR:LAST_NAME                     	Westhoff
PR:FIRST_NAME                    	Philipp
PR:ADDRESS                       	Universitätsstr. 1 40225 Düsseldorf
PR:EMAIL                         	philipp.westhoff@hhu.de
PR:PHONE                         	+49 211-8110926
#STUDY
ST:STUDY_TITLE                   	Contribution of sugar transporters to spatial microbiota colonization along the
ST:STUDY_TITLE                   	longitudinal root axis of Arabidopsis
ST:STUDY_SUMMARY                 	Longitudinal gut-axes of animals show spatial heterogeneity of microbiota
ST:STUDY_SUMMARY                 	related to physiological differentiation. Plant roots show functional
ST:STUDY_SUMMARY                 	heterogeneity in cellular architecture, transcriptome, metabolic states, and
ST:STUDY_SUMMARY                 	immunity. We hypothesized that axial differentiation impacts spatial
ST:STUDY_SUMMARY                 	colonization by rhizobiota along the root axis. We developed two growth systems,
ST:STUDY_SUMMARY                 	ArtSoil and CD-Rhizotrons, to dissect Arabidopsis thaliana roots into three
ST:STUDY_SUMMARY                 	segments. We identified distinct rhizobiota communities in the segments,
ST:STUDY_SUMMARY                 	supporting spatial microbiota differentiation along the axis. Root metabolite
ST:STUDY_SUMMARY                 	profiling revealed differential enrichment and specificity. Correlation analyses
ST:STUDY_SUMMARY                 	point to strong reliance of rhizobiota on carbohydrate supply from the host.
ST:STUDY_SUMMARY                 	Bioinformatic analyses and GUS histochemistry indicate sugar and/or
ST:STUDY_SUMMARY                 	microbe-induced accumulation of SWEET2, 4, and 12 sugar uniporters. Profiling of
ST:STUDY_SUMMARY                 	root-segments in sweet mutants showed impaired spatial rhizobiota arrangement.
ST:STUDY_SUMMARY                 	Correlation analysis revealed complex interconnected metabolite-rhizobiota
ST:STUDY_SUMMARY                 	networks. This work uncovers interdependency between root physiology and
ST:STUDY_SUMMARY                 	microbiota colonization and a contribution of SWEETs to shaping local adaptation
ST:STUDY_SUMMARY                 	of root microbiota.
ST:INSTITUTE                     	Heinrich Heine University Düsseldorf
ST:LAST_NAME                     	Westhoff
ST:FIRST_NAME                    	Philipp
ST:ADDRESS                       	Universitätsstr. 1 40225 Düsseldorf
ST:EMAIL                         	philipp.westhoff@hhu.de
ST:PHONE                         	+49 211-8110926
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Arabidopsis thaliana
SU:TAXONOMY_ID                   	3702
#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           	-	20-0029_120	region:2cm | genotype:WT	Sample.weight.[mg]=11.9; RAW_FILE_NAME=220512_qtof_05.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_121	region:4cm | genotype:WT	Sample.weight.[mg]=23.3; RAW_FILE_NAME=220512_qtof_06.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_122	region:6cm | genotype:WT	Sample.weight.[mg]=25; RAW_FILE_NAME=220512_qtof_07.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_123	region:2cm | genotype:WT	Sample.weight.[mg]=18.4; RAW_FILE_NAME=220512_qtof_08.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_124	region:4cm | genotype:WT	Sample.weight.[mg]=16.6; RAW_FILE_NAME=220512_qtof_09.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_125	region:4cm | genotype:WT	Sample.weight.[mg]=17.2; RAW_FILE_NAME=220512_qtof_10.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_126	region:6cm | genotype:WT	Sample.weight.[mg]=19.3; RAW_FILE_NAME=220512_qtof_11.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_127	region:6cm | genotype:WT	Sample.weight.[mg]=15.1; RAW_FILE_NAME=220512_qtof_12.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_128	region:whole | genotype:WT	Sample.weight.[mg]=23; RAW_FILE_NAME=220512_qtof_15.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_129	region:whole | genotype:WT	Sample.weight.[mg]=21.5; RAW_FILE_NAME=220512_qtof_16.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_130	region:2cm | genotype:WT	Sample.weight.[mg]=10.4; RAW_FILE_NAME=220512_qtof_17.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_131	region:4cm | genotype:WT	Sample.weight.[mg]=17.3; RAW_FILE_NAME=220512_qtof_18.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_132	region:6cm | genotype:WT	Sample.weight.[mg]=12.7; RAW_FILE_NAME=220512_qtof_19.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_133	region:whole | genotype:WT	Sample.weight.[mg]=17.9; RAW_FILE_NAME=220512_qtof_20.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_145	region:whole | genotype:WT	Sample.weight.[mg]=23.5; RAW_FILE_NAME=220512_qtof_34.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_146	region:whole | genotype:WT	Sample.weight.[mg]=20.4; RAW_FILE_NAME=220512_qtof_35.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_176	region:whole | genotype:sweet11;12	Sample.weight.[mg]=12.1; RAW_FILE_NAME=221019_sq_11.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_177	region:2cm | genotype:sweet11;12	Sample.weight.[mg]=7; RAW_FILE_NAME=221019_sq_12.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_178	region:4cm | genotype:sweet11;12	Sample.weight.[mg]=7.4; RAW_FILE_NAME=221019_sq_13.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_179	region:6cm | genotype:sweet11;12	Sample.weight.[mg]=5; RAW_FILE_NAME=221019_sq_14.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_180	region:2cm | genotype:sweet2	Sample.weight.[mg]=9.4; RAW_FILE_NAME=221019_sq_17.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_181	region:4cm | genotype:sweet2	Sample.weight.[mg]=10.2; RAW_FILE_NAME=221019_sq_18.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_182	region:6cm | genotype:sweet2	Sample.weight.[mg]=10.6; RAW_FILE_NAME=221019_sq_19.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_183	region:whole | genotype:sweet2	Sample.weight.[mg]=10.8; RAW_FILE_NAME=221019_sq_20.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_184	region:whole | genotype:sweet2	Sample.weight.[mg]=14.6; RAW_FILE_NAME=221019_sq_21.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_185	region:2cm | genotype:sweet4	Sample.weight.[mg]=13.4; RAW_FILE_NAME=221019_sq_22.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_186	region:4cm | genotype:sweet4	Sample.weight.[mg]=7.8; RAW_FILE_NAME=221019_sq_23.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_187	region:6cm | genotype:sweet4	Sample.weight.[mg]=17.5; RAW_FILE_NAME=221019_sq_24.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_188	region:whole | genotype:sweet4	Sample.weight.[mg]=21.6; RAW_FILE_NAME=221019_sq_25.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_189	region:whole | genotype:sweet4	Sample.weight.[mg]=15.7; RAW_FILE_NAME=221019_sq_26.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_190	region:2cm | genotype:sweet11;12	Sample.weight.[mg]=5.6; RAW_FILE_NAME=221019_sq_29.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_191	region:4cm | genotype:sweet11;12	Sample.weight.[mg]=9.4; RAW_FILE_NAME=221019_sq_30.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_192	region:6cm | genotype:sweet11;12	Sample.weight.[mg]=11.6; RAW_FILE_NAME=221019_sq_31.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_193	region:whole | genotype:sweet11;12	Sample.weight.[mg]=7.5; RAW_FILE_NAME=221019_sq_32.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_194	region:2cm | genotype:sweet2	Sample.weight.[mg]=8.1; RAW_FILE_NAME=221019_sq_33.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_195	region:4cm | genotype:sweet2	Sample.weight.[mg]=13.2; RAW_FILE_NAME=221019_sq_34.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_196	region:6cm | genotype:sweet2	Sample.weight.[mg]=11.2; RAW_FILE_NAME=221019_sq_35.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_197	region:whole | genotype:sweet2	Sample.weight.[mg]=23.3; RAW_FILE_NAME=221019_sq_36.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_198	region:whole | genotype:sweet2	Sample.weight.[mg]=16.8; RAW_FILE_NAME=221019_sq_37.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_199	region:2cm | genotype:sweet4	Sample.weight.[mg]=18.2; RAW_FILE_NAME=221020_sq_05.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_200	region:4cm | genotype:sweet4	Sample.weight.[mg]=22.8; RAW_FILE_NAME=221020_sq_06.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_201	region:4cm | genotype:sweet4	Sample.weight.[mg]=14.2; RAW_FILE_NAME=221020_sq_07.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_202	region:6cm | genotype:sweet4	Sample.weight.[mg]=9.2; RAW_FILE_NAME=221020_sq_08.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_203	region:6cm | genotype:sweet4	Sample.weight.[mg]=17.2; RAW_FILE_NAME=221020_sq_09.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_204	region:whole | genotype:sweet4	Sample.weight.[mg]=32.2; RAW_FILE_NAME=221020_sq_10.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_205	region:whole | genotype:sweet4	Sample.weight.[mg]=16.2; RAW_FILE_NAME=221020_sq_11.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_206	region:2cm | genotype:sweet11;12	Sample.weight.[mg]=7; RAW_FILE_NAME=221020_sq_12.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_207	region:4cm | genotype:sweet11;12	Sample.weight.[mg]=8.6; RAW_FILE_NAME=221020_sq_13.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_208	region:6cm | genotype:sweet11;12	Sample.weight.[mg]=11.8; RAW_FILE_NAME=221020_sq_14.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_209	region:whole | genotype:sweet11;12	Sample.weight.[mg]=12.8; RAW_FILE_NAME=221020_sq_15.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_210	region:whole | genotype:sweet11;12	Sample.weight.[mg]=16.6; RAW_FILE_NAME=221020_sq_16.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_154	region:6cm | genotype:sweet2	Sample.weight.[mg]=15.7; RAW_FILE_NAME=221020_sq_19.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_155	region:4cm | genotype:sweet2	Sample.weight.[mg]=9.9; RAW_FILE_NAME=221020_sq_20.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_156	region:whole | genotype:sweet2	Sample.weight.[mg]=18.1; RAW_FILE_NAME=221020_sq_21.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_157	region:whole | genotype:sweet2	Sample.weight.[mg]=17; RAW_FILE_NAME=221020_sq_22.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_158	region:2cm | genotype:sweet2	Sample.weight.[mg]=11.3; RAW_FILE_NAME=221020_sq_23.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_159	region:4cm | genotype:sweet2	Sample.weight.[mg]=5.5; RAW_FILE_NAME=221020_sq_24.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_170	region:2cm | genotype:sweet11;12	Sample.weight.[mg]=11; RAW_FILE_NAME=221020_sq_27.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_171	region:4cm | genotype:sweet11;12	Sample.weight.[mg]=9.5; RAW_FILE_NAME=221020_sq_28.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_172	region:6cm | genotype:sweet11;12	Sample.weight.[mg]=7.5; RAW_FILE_NAME=221020_sq_29.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_173	region:4cm | genotype:sweet11;12	Sample.weight.[mg]=10.3; RAW_FILE_NAME=221020_sq_30.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_174	region:6cm | genotype:sweet11;12	Sample.weight.[mg]=10; RAW_FILE_NAME=221020_sq_31.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_175	region:whole | genotype:sweet11;12	Sample.weight.[mg]=17.4; RAW_FILE_NAME=221020_sq_32.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_150	region:2cm | genotype:sweet2	Sample.weight.[mg]=9; RAW_FILE_NAME=221025_sq_05.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_151	region:4cm | genotype:sweet2	Sample.weight.[mg]=16; RAW_FILE_NAME=221025_sq_06.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_152	region:6cm | genotype:sweet2	Sample.weight.[mg]=6.8; RAW_FILE_NAME=221025_sq_07.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_153	region:whole | genotype:sweet2	Sample.weight.[mg]=20; RAW_FILE_NAME=221025_sq_08.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_160	region:6cm | genotype:sweet2	Sample.weight.[mg]=8.8; RAW_FILE_NAME=221025_sq_11.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_161	region:2cm | genotype:sweet4	Sample.weight.[mg]=9.2; RAW_FILE_NAME=221025_sq_12.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_162	region:4cm | genotype:sweet4	Sample.weight.[mg]=10.3; RAW_FILE_NAME=221025_sq_13.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_163	region:6cm | genotype:sweet4	Sample.weight.[mg]=12.6; RAW_FILE_NAME=221025_sq_14.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_164	region:whole | genotype:sweet4	Sample.weight.[mg]=12.3; RAW_FILE_NAME=221025_sq_15.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_165	region:whole | genotype:sweet4	Sample.weight.[mg]=16.6; RAW_FILE_NAME=221025_sq_16.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_166	region:whole | genotype:sweet4	Sample.weight.[mg]=23; RAW_FILE_NAME=221025_sq_17.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_167	region:2cm | genotype:sweet4	Sample.weight.[mg]=11.5; RAW_FILE_NAME=221025_sq_18.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_168	region:4cm | genotype:sweet4	Sample.weight.[mg]=22.6; RAW_FILE_NAME=221025_sq_19.cdf
SUBJECT_SAMPLE_FACTORS           	-	20-0029_169	region:6cm | genotype:sweet4	Sample.weight.[mg]=24.8; RAW_FILE_NAME=221025_sq_20.cdf
#COLLECTION
CO:COLLECTION_SUMMARY            	Approximately 25-35 sterilized A. thaliana seeds were sown in a row on ArtSoil
CO:COLLECTION_SUMMARY            	and grown for 3 weeks. After 3 weeks, the roots were measured (2, 4, and 6 cm
CO:COLLECTION_SUMMARY            	from the root tip) and harvested by slicing with a scalpel. The roots were
CO:COLLECTION_SUMMARY            	rinsed in distilled water, and blotted dry on Whatman filter papers before they
CO:COLLECTION_SUMMARY            	were weighed and kept in 1.5 ml microcentrifuge tubes containing 2 metal beads
CO:COLLECTION_SUMMARY            	each. The samples were flash frozen in liquid nitrogen and stored in -80°C
CO:COLLECTION_SUMMARY            	until the extraction process.
CO:SAMPLE_TYPE                   	Arabidopsis thaliana
#TREATMENT
TR:TREATMENT_SUMMARY             	no treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For metabolite extraction, 0.5 mL of chilled extraction buffer (2:5:2 ratio of
SP:SAMPLEPREP_SUMMARY            	ddH2O: methanol: chloroform containing 5µM ribitol as internal standard) was
SP:SAMPLEPREP_SUMMARY            	added into each root sample and vortex for 20 secs. Metal beads in the tubes
SP:SAMPLEPREP_SUMMARY            	were removed. Sample tubes were shaken on a rotary shaker for 30 mins at 4°C.
SP:SAMPLEPREP_SUMMARY            	The samples were then centrifuged at 20, 000g for 5 mins at 4°C. After
SP:SAMPLEPREP_SUMMARY            	centrifugation, 0.5 ml of supernatant was carefully aspirated and transferred to
SP:SAMPLEPREP_SUMMARY            	a clean 1.5 ml microcentrifuge tube. Samples were stored at-80°C. For GC-MS
SP:SAMPLEPREP_SUMMARY            	analysis 30µl of sample were dried by vacuum centrifugation in glass inlet
SP:SAMPLEPREP_SUMMARY            	tubes. Dried samples were derivatized according to (Gu et al. 2012
SP:SAMPLEPREP_SUMMARY            	DOI:10.1039/c2ib00109h) and measured as described (Shim et al. 2019
SP:SAMPLEPREP_SUMMARY            	DOI:10.3389/fpls.2019.01726)
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Dried samples were derivatized according to (Gu et al. 2012
CH:CHROMATOGRAPHY_SUMMARY        	DOI:10.1039/c2ib00109h) and measured as described (Shim et al. 2019
CH:CHROMATOGRAPHY_SUMMARY        	DOI:10.3389/fpls.2019.01726)
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890B
CH:COLUMN_NAME                   	Agilent HP5-MS (30m x 0.25mm, 0.25um)
CH:SOLVENT_A                     	N/A for GC
CH:SOLVENT_B                     	N/A for GC
CH:SOLVENT_C                     	N/A for GC
CH:FLOW_GRADIENT                 	N/A for GC
CH:FLOW_RATE                     	N/A for GC
CH:COLUMN_TEMPERATURE            	N/A for GC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 5977B
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Metabolites were ionized with an electron impact source at 70V and 200 °C
MS:MS_COMMENTS                   	source temperature and recorded in a mass range of m/z 60 to m/z 800 at 20 scans
MS:MS_COMMENTS                   	per second
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Relative intensity
MS_METABOLITE_DATA_START
Samples	20-0029_150	20-0029_158	20-0029_180	20-0029_194	20-0029_151	20-0029_155	20-0029_159	20-0029_181	20-0029_195	20-0029_152	20-0029_154	20-0029_160	20-0029_182	20-0029_196	20-0029_153	20-0029_156	20-0029_157	20-0029_183	20-0029_184	20-0029_197	20-0029_198	20-0029_161	20-0029_167	20-0029_185	20-0029_199	20-0029_162	20-0029_168	20-0029_186	20-0029_200	20-0029_201	20-0029_163	20-0029_169	20-0029_187	20-0029_202	20-0029_203	20-0029_164	20-0029_165	20-0029_166	20-0029_188	20-0029_189	20-0029_204	20-0029_205	20-0029_170	20-0029_177	20-0029_190	20-0029_206	20-0029_171	20-0029_173	20-0029_178	20-0029_191	20-0029_207	20-0029_172	20-0029_174	20-0029_179	20-0029_192	20-0029_208	20-0029_175	20-0029_176	20-0029_193	20-0029_209	20-0029_210
Factors	region:2cm | genotype:sweet2	region:2cm | genotype:sweet2	region:2cm | genotype:sweet2	region:2cm | genotype:sweet2	region:4cm | genotype:sweet2	region:4cm | genotype:sweet2	region:4cm | genotype:sweet2	region:4cm | genotype:sweet2	region:4cm | genotype:sweet2	region:6cm | genotype:sweet2	region:6cm | genotype:sweet2	region:6cm | genotype:sweet2	region:6cm | genotype:sweet2	region:6cm | genotype:sweet2	region:whole | genotype:sweet2	region:whole | genotype:sweet2	region:whole | genotype:sweet2	region:whole | genotype:sweet2	region:whole | genotype:sweet2	region:whole | genotype:sweet2	region:whole | genotype:sweet2	region:2cm | genotype:sweet4	region:2cm | genotype:sweet4	region:2cm | genotype:sweet4	region:2cm | genotype:sweet4	region:4cm | genotype:sweet4	region:4cm | genotype:sweet4	region:4cm | genotype:sweet4	region:4cm | genotype:sweet4	region:4cm | genotype:sweet4	region:6cm | genotype:sweet4	region:6cm | genotype:sweet4	region:6cm | genotype:sweet4	region:6cm | genotype:sweet4	region:6cm | genotype:sweet4	region:whole | genotype:sweet4	region:whole | genotype:sweet4	region:whole | genotype:sweet4	region:whole | genotype:sweet4	region:whole | genotype:sweet4	region:whole | genotype:sweet4	region:whole | genotype:sweet4	region:2cm | genotype:sweet11;12	region:2cm | genotype:sweet11;12	region:2cm | genotype:sweet11;12	region:2cm | genotype:sweet11;12	region:4cm | genotype:sweet11;12	region:4cm | genotype:sweet11;12	region:4cm | genotype:sweet11;12	region:4cm | genotype:sweet11;12	region:4cm | genotype:sweet11;12	region:6cm | genotype:sweet11;12	region:6cm | genotype:sweet11;12	region:6cm | genotype:sweet11;12	region:6cm | genotype:sweet11;12	region:6cm | genotype:sweet11;12	region:whole | genotype:sweet11;12	region:whole | genotype:sweet11;12	region:whole | genotype:sweet11;12	region:whole | genotype:sweet11;12	region:whole | genotype:sweet11;12
5-oxo-proline	1575.040158	2484.234294	3982.696696	3595.588865	814.7208215	1693.475614	2527.578302	1435.86888	1833.801767	1505.375016	1034.351326	1646.485844	2229.757581	1974.73154	1740.496204	1399.381802	1538.857842	2069.928149	1777.70855	2177.096718	2251.701136	2710.072004	2390.609966	2895.356906	1728.287056	1734.671217	1660.136357	2538.47652	1422.055335	1430.331433	1482.883025	1185.147222	1605.282896	1776.337699	1367.92685	1723.74685	1605.423885	1655.987841	1800.504453	1975.229126	2170.725623	2233.721078	2301.17158	3069.919042	2714.833997	3916.61532	1187.987259	1576.477145	1925.101179	1861.886649	3183.119107	1232.677447	1328.365013	1646.525091	1689.539212	2530.367304	2134.350137	1880.053115	2904.888241	2534.42367	3357.225352
alanine	369.7078804	486.4990005	862.3541193	687.9513236	183.5397062	553.1924064	503.90002	285.9504583	419.0843021	387.0381154	228.2410624	560.540258	663.8653762	327.7008445	343.7748643	441.510182	363.0006061	873.4443976	409.3246303	258.5953502	330.2625606	565.4354698	486.2731389	620.6320998	339.3646757	463.4068599	297.5500424	385.3996984	326.4679801	254.5409927	331.1161808	240.5711679	346.9816388	524.0630989	292.4278631	487.3891502	309.7567887	353.9936049	328.1372594	327.7276297	233.208961	495.2847613	682.2973939	782.465603	884.0063438	644.8052482	450.2830802	398.953198	430.8922199	495.9518523	605.7969734	407.5322925	406.1888697	547.7991535	446.5508894	379.975403	452.6453281	347.342461	1024.96138	523.2022692	374.6916017
asparagine	127.4824749	151.8733544	169.2800695	336.1030455	56.08250102	180.5443325	99.78685083	69.08751533	434.4091632	120.3007693	109.2177951	168.6667498	174.3857957	512.3252088	176.8317534	168.2877542	203.2730572	145.1391714	127.3649373	528.3389805	445.2034554	136.7498367	184.9316942	214.0589756	321.8504213	127.4567068	232.7688217	132.9039199	159.9720463	340.2013204	131.1977123	168.560504	129.1029848	299.4813105	311.5108463	221.116122	110.124517	274.5107691	129.7166214	152.1209901	574.7932242	386.1487402	192.8132407	485.2036365	123.3837332	259.8096725	109.5287455	140.4021849	135.5377542	112.1278823	323.8513513	154.9882717	225.7688926	169.0734803	136.2651829	455.7938754	287.3934959	88.43329211	185.970763	266.3786429	519.6026878
aspartate	888.0112584	1454.262748	1531.782979	1924.529118	382.5886903	1217.309405	1411.670712	681.1551623	1294.826964	644.4271106	583.7525606	1288.237794	1111.109227	827.5440465	1046.616946	747.6629241	721.994679	871.653128	726.6484623	1043.986259	1448.500886	1234.529314	1305.906559	1558.264331	972.7611818	1433.695109	1125.445672	1083.958898	544.3139234	1035.653337	1108.50894	648.8688256	803.6843002	618.5661846	834.3593883	1547.413223	727.2996774	1186.604341	792.3381832	887.9470351	1175.095036	1175.135282	1664.313957	1904.912382	1162.421269	2281.039405	829.061783	939.4782804	1021.512802	956.6406123	2005.32323	572.1457413	684.2598113	749.3085459	719.4928215	1435.719944	1354.844756	816.771714	1170.029867	1696.125135	1722.529092
sterol_ergostane	25.2589338	64.05123666	51.86635595	63.86187315	21.36604882	80.23737847	60.19776392	29.96313302	54.54339003	47.18638946	40.79014122	49.64600079	67.69327875	69.07647721	52.36627194	64.97070227	59.98714141	72.64012362	51.05991628	55.72011249	55.99238737	47.9181339	63.26682427	62.65263224	39.37888526	57.03176165	47.41681838	55.66419786	36.10424277	43.82302628	52.03107459	62.87221633	57.75231692	63.62555781	60.74345565	79.44864888	41.14894196	54.94994506	61.7779282	63.41411164	64.52859291	123.6558215	57.07015613	176.9484048	42.70006731	58.00434457	46.34167323	53.04390509	54.59148507	40.81444112	66.25233169	55.25080197	60.40595054	63.41718176	48.93930257	69.53527812	78.15006153	38.45185161	73.77595551	51.6471701	72.57054033
(iso)-citrate	226.040068	524.0933965	735.8311561	564.4046697	136.894386	383.3853165	478.2563846	313.0188891	390.622048	488.5758245	450.9164531	528.8714498	788.5097845	579.1790372	523.1146109	477.5735845	441.4506742	1069.540362	831.5051513	433.1303882	509.315821	433.1885704	387.0920159	793.7616995	403.001297	368.8848554	291.3441112	515.5085804	202.7784074	333.7630561	360.972348	401.3848662	543.5266032	489.6401297	362.2760567	542.0595236	394.6439819	493.5500481	554.8565525	800.2554233	410.1718051	530.4317628	510.5131455	1117.245529	558.1493471	676.5187676	251.3369497	335.7891173	255.7950012	524.866175	601.3268073	571.621512	676.6870469	429.3097953	641.8471483	767.2549129	696.7328698	312.1596834	878.1000345	587.9527326	714.5484353
DMPA (ISTD)	1015.754518	670.5194525	776.2504755	919.0617266	509.8933625	953.6885174	1663.577636	853.369909	555.4594176	1395.002148	614.8811958	1092.39156	764.3962688	691.7035196	422.798114	524.8854699	570.2871955	727.2510472	625.8478151	324.1254967	451.4189879	789.2932287	755.9376719	481.2449543	403.1836777	865.1469308	426.1528007	1112.269269	353.3997306	525.6723038	709.3152096	391.4411606	514.711307	895.3238639	479.2140949	697.0757342	542.9876357	396.5442803	398.977742	544.0471842	258.3534812	479.1201442	748.3711249	1353.376681	1341.127572	1035.212494	925.8122043	714.2305462	1303.29805	852.4645929	952.9461742	1137.271444	841.7270186	1758.200424	657.736016	710.742258	557.7030553	740.5575271	1065.312821	666.0643728	427.5147589
fructose	303.7875183	255.3538608	661.6705842	283.065836	206.6696571	326.6404544	220.7724622	411.0316495	180.0275952	220.0684271	127.316642	162.0935085	1377.27959	47.80136901	458.6764577	187.3357053	108.1787576	1169.85139	816.896524	210.411254	47.46271635	133.0786632	215.8315657	336.5536342	120.0317824	116.4270876	73.84625534	446.4584235	59.95531468	73.64131782	79.13291432	56.2766557	633.6792203	109.8206198	65.7991605	121.5225928	83.25818582	76.9859389	472.8956954	449.876172	49.09399243	185.2269932	162.2586673	208.2122898	335.6309518	118.714452	43.36411307	53.43214371	61.45622572	387.7232104	148.9311067	53.46379956	69.94500448	149.2140575	630.2413137	54.86125362	115.0125154	55.54614975	991.1566017	112.0813061	59.04559724
fumarate	46.01472507	82.75455216	137.1786795	115.6512546	14.56690063	42.47102481	53.77555149	71.81535496	31.94094303	33.38377563	32.14312469	30.57220469	110.5186294	45.89294294	26.488803	43.36205758	42.9964825	78.95301111	59.37091254	32.46274192	36.94782748	89.76426518	63.69484549	120.9231285	54.09790513	31.72695041	28.85968158	98.30076098	42.91751583	25.16489842	23.72719725	25.72271678	54.55995287	47.65717332	31.94273126	28.37368755	25.8232802	27.78217934	55.87025297	57.74435719	33.19309457	46.4711104	83.00614777	75.97153988	147.2397945	122.0140048	30.25320285	29.18497687	34.56830718	70.59119701	39.58994883	38.91443007	38.53801231	51.40698165	49.02496791	41.43381954	41.31491561	60.42787151	86.80702053	39.80217552	48.89480272
gamma-aminobutyrate	107.0610896	139.6501464	101.2710545	272.0049003	115.25966	264.3643669	318.9438336	64.31985631	290.2220429	289.1195121	141.2111794	283.2377597	207.7965141	397.6538736	257.4468509	255.8096155	243.2552944	415.2141956	175.0049657	261.36609	343.8267809	127.8544854	202.9239967	135.8096931	112.5788413	276.8288114	206.1621712	139.2784458	155.3610972	166.2717473	286.6275977	356.9293538	204.9381682	334.3673093	292.0713466	346.4188973	224.7587953	269.2809655	231.5801305	303.1372192	356.6955823	542.4996506	154.6110055	568.7157488	71.64606046	282.5936566	123.2414077	270.097808	278.3017767	78.41129933	388.5947429	288.7527614	304.3097758	403.9533119	131.1251984	430.1504126	289.1617559	100.1876363	302.1137817	220.9515346	554.6726261
disaccharide_21.9	321.0339015	573.0377001	498.8353649	608.6804723	209.8295813	521.5062874	528.9108748	188.7390953	451.9506336	403.3378285	306.9263529	439.896419	507.5925632	372.1200315	570.9526203	447.2852027	370.4606693	465.8275147	308.2818582	450.9559969	477.2224039	546.8184405	557.3892144	585.3335084	359.9352426	547.2852245	414.8804657	360.3799311	236.3506944	325.0892624	469.2540428	489.2349112	385.7194641	259.0242792	302.9689112	550.2814621	356.4857093	488.4581646	368.5455643	402.0919484	428.7039932	646.0746594	741.8863209	1237.802754	647.7655161	533.6960205	403.2102574	539.8083407	389.6265979	517.6594027	533.8555862	461.9061976	468.7060506	477.6898858	540.0886215	513.3792285	670.6699146	314.9509245	704.0074169	392.3976479	673.6718692
hexose-P	59.55824459	62.44878309	95.77514094	100.7453248	42.87371369	89.65672617	102.856481	74.20153467	114.836888	89.80643083	62.79336357	80.3764909	134.530219	121.9898149	112.4800434	92.87974966	90.70758104	109.8836247	98.39889295	124.9661486	120.1148684	72.05877758	81.20727962	84.93075569	80.22035716	87.59774242	76.43700056	98.21901382	62.81235881	75.04811087	74.02783561	74.52899151	88.01884701	84.2100414	66.6371431	73.4359997	58.95119786	62.45755111	93.93673993	99.63560526	92.8227535	93.03956932	90.27450611	197.9248429	94.79652244	78.41252125	56.5306739	87.33150638	84.99773186	116.4156796	104.8141076	84.83946792	76.74266146	81.37264083	100.7350223	108.246684	117.9871026	52.18632667	103.1612527	90.98355528	130.9544469
gluconate	50.83924109	113.7165566	82.56843504	87.57558453	47.4527155	109.476479	89.42839746	48.76416898	104.4040827	101.9219946	106.8280619	96.43571851	90.1690905	108.5284728	96.64891571	84.21811738	105.6785889	107.9648475	79.34983328	91.3609167	94.06592158	82.13357427	93.39220063	91.1168711	81.41898359	73.3154669	70.63990559	80.84202076	67.94442553	81.42001768	75.88563209	91.9396607	76.65608629	92.15586163	94.6867123	89.50189569	77.66769176	92.015749	65.31548166	80.5956783	82.22411276	87.53238753	78.05221551	163.741517	53.22188938	64.70681859	46.9495353	71.97833436	53.72758717	57.21183468	72.05489199	94.47544628	90.03653497	92.32615743	63.37089625	93.38732098	92.25138165	44.16363632	65.12049239	60.54680089	92.14639321
glucose	5503.154624	3490.500129	5951.397196	8277.972806	4184.982472	8906.558011	5612.519253	7356.53005	1428.715603	9077.476163	4492.367832	5283.691647	13545.46678	2431.342049	6101.537584	4864.75778	4302.052076	10252.02901	10199.24236	5972.606768	1264.479067	1292.599915	4360.995778	5135.869057	2859.83037	4025.106931	3253.961375	9552.233366	1743.897468	3516.651218	3029.952565	2013.217655	8794.107937	8817.268378	5391.203612	4561.426401	1970.215423	2517.846888	5902.070242	6190.508523	791.9047665	5276.038178	6098.16984	15721.03476	5158.808522	3273.117952	3062.04813	4013.034639	3059.056208	7421.774167	7886.778451	3245.532024	4996.130138	9712.597225	9624.896804	3963.710169	6618.728982	3338.683239	13331.37892	4565.138034	2137.78186
glutamate	442.097809	842.1071873	1743.57059	1148.734128	238.0637812	679.8478951	802.6988462	872.721377	1161.312409	457.5576241	444.4778176	775.8689594	1592.771211	996.3544414	931.5054212	570.0167336	614.3875885	1117.001995	1040.592133	1171.382269	1616.123478	724.8921612	748.956584	1551.452368	1138.607779	726.6254548	597.771575	1125.964388	619.9674716	1173.629618	579.7420599	542.8553927	1005.102993	738.2160418	713.6021236	975.3344561	488.8196615	621.9118899	889.4565515	1007.075564	1225.010254	1007.554606	721.3643947	1012.904371	1297.172737	1481.930597	391.7154924	491.661813	521.9677871	1130.096307	1321.982202	369.47464	536.5619374	480.3381075	939.0491539	1328.784683	881.8026858	328.2366739	1120.953212	1370.493753	1344.662252
glutamine	1513.40105	2271.878881	4314.792362	3171.387372	618.9288688	1447.492889	1191.378582	909.462124	2144.114147	1053.627665	944.4825532	1533.559065	2715.829944	1649.565126	1860.974488	1519.501127	1434.411382	2043.043373	1271.579478	2648.501284	2646.869448	2350.67296	2587.717801	4237.444758	2800.59253	1473.557778	1742.42212	1816.597479	1055.162682	2048.168198	1030.179198	947.9114588	1708.759794	1502.826526	1489.808937	1830.213399	1265.609831	2121.13685	1716.427226	1888.723939	2682.059303	2882.247702	2624.991958	2511.633761	2068.408589	2629.121817	671.4981492	909.5961638	838.0215563	1547.086853	2279.834644	676.8286619	986.4679217	599.2354835	1388.616029	2366.790593	2346.146805	890.1267088	2446.772454	2060.551379	2869.105633
glycerate	56.48774735	100.5036182	325.5266778	74.7378067	20.39964638	34.1712872	39.43872884	55.51807151	15.60694351	36.81588926	18.15208621	20.05783687	84.17879358	18.29076527	37.67969928	25.06937907	13.43173176	30.52290514	30.81707031	23.91454726	18.65047404	84.63074255	54.33331799	197.8600611	22.82467405	15.34827105	13.96024354	63.06088632	10.61748341	14.38338636	12.81634686	10.37369298	31.59206046	27.29503527	15.03931895	30.8698887	29.40128369	13.26949566	31.27171415	27.21341019	13.51908709	21.14568083	35.88578453	53.6021309	81.86913335	47.96836391	15.56794828	13.26401944	22.84636177	56.50568001	25.89537919	17.43782926	16.98497431	44.60552238	41.84411335	27.40137381	52.44878759	22.44730574	63.2927984	26.14900963	23.43670446
glycerol	732.2065242	561.3363108	1408.905056	819.1329901	298.0682143	785.7949693	1047.726347	535.4960359	549.0028328	737.9812276	518.8903187	734.0235809	628.1950441	546.6232885	395.6086377	450.0271515	462.9533895	589.759111	461.6571336	386.699122	425.1080131	632.7028209	505.6942361	420.016073	445.6093131	507.0059753	352.7697362	701.4983688	597.1565287	449.5069841	782.7933583	397.5773584	379.7844073	792.7303257	408.1879732	507.8224572	470.4907206	410.5203323	289.9403533	413.324409	296.8872365	537.2918086	706.1161523	1016.756355	703.1719807	785.8667997	710.3142472	597.8816162	662.8879704	543.5406673	667.3801345	710.7669083	685.9840225	1027.776879	562.2311149	590.7633134	437.2554029	584.4546762	827.1284646	521.9271585	488.9731832
glycine	123.7619497	173.7837873	562.97312	271.7594763	73.79464965	190.9387374	172.9535662	88.30514054	224.5676552	149.7042591	80.46080177	169.7769187	146.6209636	207.1192299	116.9381485	96.59175265	129.0304163	214.5433989	102.0565643	178.77568	174.5396813	188.6902323	212.5402063	184.3970061	160.7851239	166.8630572	131.6100787	127.5545962	281.6214166	147.9987395	174.321694	189.4431671	127.7788643	193.0994954	166.2521025	180.0673607	144.2056729	164.4821536	109.6541234	172.7519516	195.3497582	237.472806	214.4634077	324.3100804	212.8981742	290.6256155	137.975872	182.3038817	238.8054163	114.2396663	242.9079198	201.3060753	216.0904193	388.6267717	96.97437718	245.9023886	177.5739301	153.4901048	185.9336726	169.3843524	305.7012568
isoleucine	59.71644755	69.89068392	43.01004816	196.5351972	43.3209742	172.2636725	87.16916834	29.57563967	596.4895191	128.894061	87.89474455	202.697669	32.00026732	265.0340589	97.28041968	98.25041939	104.4916115	35.44013986	30.44253978	390.1345182	295.1602789	65.29905441	96.63713311	32.24786862	174.5485955	94.1591344	91.5632287	39.16924475	146.9539724	252.5179126	100.0031063	144.3720709	30.31638941	258.2266791	205.2949913	344.8661122	84.23302231	144.0647878	24.52878526	36.6888522	213.8206059	249.4532187	134.8955381	516.0605101	32.04331654	113.6429925	127.6201445	165.9696681	157.0674733	33.99246354	257.3948839	210.037455	481.4335976	386.8062939	43.78264895	337.6578082	193.7204923	77.61394067	52.685585	167.7602664	183.7109019
disaccharide_21.5	29.88354069	53.93233376	45.17756458	37.57075974	50.86013268	91.87903506	115.9043965	36.12442414	73.96892714	230.849295	124.0653615	194.1759066	111.1472476	268.9330008	176.1310331	140.6424894	163.9600822	184.7934769	195.7588114	115.8148536	127.8040647	57.15316735	64.5179947	46.48098875	29.04700209	81.44448085	82.72500262	68.4202532	46.47547851	68.67856367	121.3821341	184.6114203	144.5939097	365.6745675	166.090993	277.8641829	169.7005373	152.8770576	133.3955386	178.3397407	164.4533473	243.2138831	48.29812006	438.0441384	22.05454169	50.49214768	60.49932961	108.4364175	65.42081524	57.61528258	109.4160348	207.4045301	270.3855477	200.2186614	170.9436748	309.9511503	245.9700002	32.5814155	170.7233507	109.7427877	214.2668597
leucine	89.10333667	110.7352199	62.63254625	196.6585306	60.25628044	257.3395084	131.7677238	36.2556773	909.2296968	197.117139	130.2545843	317.1946973	41.8227219	293.0454281	142.0061713	141.1540085	158.1836691	41.07361358	32.79581599	469.7412063	397.0594147	97.97948514	150.6139798	55.20266768	221.7662804	132.7048989	135.7336872	49.63635794	162.6925883	267.805979	140.2769511	144.3827697	37.00645797	243.0542737	205.1071151	676.4411331	129.4753487	242.7751747	31.70406163	40.30331654	237.7908385	292.0335801	192.3287594	895.8028174	43.58746748	173.2487141	187.9879966	261.7551937	239.2033894	47.19880261	376.0236545	321.0693318	922.6252047	610.4045996	53.89991805	492.6783998	325.0977227	125.4329884	63.08721914	241.4112494	266.6290464
lysine	32.171031	42.82528059	18.61955232	128.6726897	33.8803953	76.96472761	52.46417669	13.24585722	243.2856695	77.24631778	44.0970656	91.53615545	22.05425364	203.159642	96.19710387	52.07568845	58.85416921	30.95353159	24.47670043	222.9275136	253.1088471	34.56241224	86.39578733	21.54492251	92.84009092	71.73986043	93.51332266	27.27024232	97.45207298	135.7637468	92.13380033	136.1438243	28.43071385	88.13750683	115.9830969	123.2892982	70.06951281	107.9736829	26.07375164	44.43695553	192.326034	162.9971967	119.9533642	503.3937763	18.13114467	140.1898457	101.7737331	191.3205959	192.169577	17.08827509	240.1607542	184.1961095	237.2453132	348.5441058	32.68022884	341.098756	282.2736448	87.10688546	32.45809681	177.6592446	365.3056418
malate	311.2596062	770.8576545	2233.118515	1006.243245	66.75496137	178.0353534	277.1368501	519.8061854	247.8481698	163.2459269	178.1664733	225.8987602	1085.984982	282.0705192	222.9179874	257.8368192	213.837769	801.9373632	596.9819699	268.9664976	370.9331475	895.1843221	548.450855	1779.030605	502.0987181	232.0962119	196.4246773	742.0435237	162.9815681	213.9625448	175.1755346	154.2576941	496.8055137	310.5322	256.8093737	260.4253135	186.9509496	178.2282534	562.7042692	585.459216	319.6595098	338.0231398	629.5177388	446.2506582	1582.980911	1063.666481	131.4542712	173.3671888	188.0053578	688.9368468	335.2036273	186.413467	204.4674676	203.1364345	601.3120451	375.2370204	310.9937361	429.7828131	903.4336265	359.0701164	476.2677941
disaccharide_20.5	86.64188773	29.42445927	67.5716011	36.99316178	19.75639285	29.20076885	47.7399004	39.10168326	185.800587	33.29019479	25.99910635	34.54424771	81.52121678	79.53900371	47.81465988	26.20059195	31.2023201	66.39851488	81.54595839	45.61765867	42.69542513	26.35494502	38.2520368	64.02753121	27.88581819	30.14646199	51.55900069	55.05731644	32.90270833	44.79274109	59.37701228	193.9540885	57.16988593	122.1228662	116.3438114	41.85844624	41.06413367	77.95328134	51.75965679	61.52842671	41.89218628	57.55137967	33.62230316	60.35246897	45.24032679	31.20625564	74.36321153	56.05484427	18.2451237	37.40172987	40.33832963	47.76585963	79.25941088	29.72965498	43.40467388	109.7794109	42.75583466	15.81088276	55.07982092	38.05295265	41.61624827
mannitol	63.23840423	146.4005489	39.89061461	23.95883688	17.05412765	43.35615937	33.20711971	140.7281028	27.12638883	50.74698172	23.18809186	26.9323138	33.9491439	223.3134383	43.38560045	29.51639245	29.44351572	33.45029233	27.05288336	82.80035274	53.7385032	23.5641746	29.93971368	127.0715934	25.29040364	22.86611454	24.62656814	20.22805468	20.02316678	135.1582625	23.2317747	36.97270979	30.3641724	670.1640934	146.1323344	38.29425782	32.54020409	32.60991794	14.43810941	17.04218682	48.44928402	62.69823698	26.59560098	28.46513319	20.30634673	54.80840185	11.6333574	65.52125248	7.730213284	16.11332879	38.18554924	18.2147214	33.52482992	15.62318419	20.13135594	174.0790937	38.22941309	13.4092969	36.0326857	26.43410733	49.39413214
disaccharide_14.98	331.6226084	216.7555662	368.1100891	525.7175571	270.9990947	593.5008866	329.9408015	472.98303	88.35909641	588.4029037	279.3742217	315.6178918	971.8114076	155.8352862	473.7249335	326.4835978	284.3454815	713.9694065	786.3792769	459.0609619	61.45803027	67.81258168	258.0839454	340.7241252	160.2382192	243.5271565	207.2443374	610.3486744	107.6006697	208.274657	173.6861776	126.1888743	718.4413867	526.4321911	362.1694766	286.3566918	119.5652324	166.0966101	437.5626632	433.4171397	49.87084115	345.7182386	367.9686343	1102.754818	285.3490178	179.2571016	179.3748786	238.7444349	157.9971486	459.7429358	499.4659336	178.2355076	315.2168056	555.2925726	690.2271646	232.2834989	483.2339134	195.5149318	895.8672277	290.0533172	138.5440464
methionine	36.64411529	40.35068212	28.89488902	90.42272774	16.32745013	64.81460405	40.56557313	17.72610531	115.2816644	43.80195153	38.05529215	64.3312757	28.11102339	143.0705424	55.76180945	40.6248676	45.17742341	36.51927961	29.53292949	171.375753	128.9080833	34.28632598	50.07739341	30.5626252	68.71406875	45.6687044	61.30031925	29.91697097	50.91436638	97.03426363	52.47433431	55.41496494	27.30985991	92.13465703	95.59858401	79.74578712	35.71577067	74.42305836	26.9705037	35.24028777	120.6067625	100.7620316	99.39809005	247.5468892	21.37440375	97.07350013	62.68046592	88.88168902	89.86475454	25.1320026	123.123801	94.55173935	125.4454619	104.9741707	36.47475895	187.4368711	144.0074939	48.2625928	45.45198712	112.5909084	164.7660423
myoinositol	479.9019257	738.9646781	607.4505665	820.6441265	319.9134223	677.3998861	775.1439152	188.6336167	609.4537641	688.077366	514.0915147	752.1525557	374.2667321	599.0216384	709.2091106	580.484681	305.7177824	434.8361349	242.0291349	526.3342628	565.3920298	912.7542524	813.1496296	548.9859611	483.8937086	794.2031315	570.6908514	366.2738766	352.9827092	461.7522972	710.7711531	650.8952078	286.664947	426.1528016	430.1945145	961.840934	585.6802208	756.9697351	294.4282827	319.7444162	102.1594648	795.0900527	856.1948548	2097.862917	428.2689853	755.5067439	579.9868782	915.9592126	777.1931055	480.5468968	743.5054908	1044.53609	944.5369315	926.9683147	471.1228793	855.2199409	960.5098775	494.0353674	627.1343069	541.3810814	872.0963584
phenylalanine	18.73415717	24.67670728	49.0547452	59.52199886	11.34868016	42.99997272	27.57096525	17.88898742	113.6805519	27.10853461	21.44140339	34.67368339	27.03217646	148.5626668	28.92181059	29.54657297	31.47173202	30.94420841	21.41454673	127.1721223	93.88419807	21.7861946	30.26896622	22.5006687	49.69058611	26.00391251	27.28586899	23.5695877	48.3781201	88.93365199	27.60218028	33.66987384	19.48729321	107.8127484	90.10195948	44.45374978	25.7663186	38.85709721	19.73653643	23.13258229	80.63751411	93.40154729	43.89014985	166.183074	20.99294577	45.36541355	50.5404008	64.88005656	57.06622604	19.13460346	78.01770476	75.44667198	86.23844524	114.8121464	24.27550606	114.0555352	77.61954546	26.84670901	30.95257544	53.28028692	94.87947408
proline	19.93561872	32.25731684	20.23386605	31.38260909	11.10333163	92.08748167	27.5063305	11.23455086	271.5173225	35.56191886	47.88681339	133.5427143	33.17896543	46.86667069	40.75841656	51.9471988	57.52464508	40.04742874	29.51728791	128.8236295	65.78075787	22.58312344	39.53232245	23.65807004	69.09638659	39.07459363	47.35768857	12.10146197	57.63869802	103.0671578	43.72981395	41.55014924	23.53695141	100.1531718	88.9982541	321.8702422	28.72747974	89.14237294	18.72509628	22.58429293	73.58222687	124.1059515	41.9540899	211.7568224	7.850165284	30.57359444	32.07554041	72.18526497	48.72413401	13.00172928	108.967663	65.01638051	396.7858066	211.1325604	33.0298742	143.5925817	85.23485616	20.39715887	39.6200188	63.90223866	62.53576535
pyruvate	26.67461298	18.4352109	26.17177556	21.98422771	13.21993191	26.48888117	27.08074499	16.18060154	19.33456752	34.53854692	15.83251786	33.69475635	23.09078385	25.95850012	22.20603089	18.72843174	15.99361082	27.57716387	22.10850027	14.85743171	13.45795982	24.73220698	20.25841542	19.64668548	10.69942371	18.30415876	15.4569508	22.46337254	13.85884901	11.23439688	42.39279077	25.95004882	18.72756716	29.48736511	16.08826753	27.22096472	25.24203128	19.4318067	15.17115602	17.47473713	12.69034104	20.11420507	22.90297563	24.08918907	21.29311432	15.1108623	16.8591678	21.89484879	15.47618877	16.64414572	17.11073356	33.41552466	33.95719329	25.35021695	25.18306231	22.04398958	18.16563528	11.44812612	35.82125177	14.00216128	15.68023558
raffinose	NA	0.159835528	0.1997073	NA	1.250566624	4.109976585	0.607317154	5.495381934	3.206142661	29.46248771	18.44965642	26.00366896	30.18802548	15.23199628	10.42261154	23.23982507	24.75785732	110.2152902	111.5612611	4.179049809	3.289640325	3.635403141	0.510569176	1.652744197	NA	0.262519954	2.835845031	11.91877453	0.081001788	1.40944405	5.970994928	15.72717152	45.4464679	9.226156726	10.35841748	34.76420701	20.95480588	30.27367962	74.5536385	91.92962761	5.668323482	9.037735159	NA	101.3284009	0.267431327	NA	4.883005244	5.42084764	1.891522771	13.02665275	1.779238837	40.47696948	49.40478193	17.27590368	70.05968427	30.46632513	30.64204182	NA	100.0682477	8.093036042	10.25841662
serine	521.5958016	714.2330822	1663.268706	1629.656072	328.724885	1021.791195	715.5188339	542.6783601	1837.399463	680.6249001	926.9643947	821.3143875	945.3119519	2133.047771	791.6941823	873.6157828	923.2116594	1353.117057	804.9048287	2359.201663	1183.472213	746.9480345	714.8928407	1107.938349	2407.961037	674.8887084	645.7657912	1059.463757	2736.215374	3171.486384	911.8626541	745.8522492	1047.782757	4804.373029	3302.970639	949.0694291	659.117067	830.3067565	912.5643996	1480.309005	2335.315483	3676.158841	1218.073251	2188.544206	1015.39426	1258.33072	979.0779793	1251.864383	838.8941055	972.3236091	1610.955064	1400.988768	1578.479699	1531.539047	1461.6742	1818.403263	1332.951666	693.4484662	1242.694035	1260.613907	1769.455249
sorbitol	1046.676252	774.9028652	1341.249835	1951.828214	908.0402426	2080.866791	1165.458637	1638.718694	309.394609	1900.40064	986.2846105	1016.291539	3853.311519	325.8363412	1658.634678	1207.470502	1029.458982	2602.406195	3020.192896	1679.83235	258.9001178	230.1447185	939.613739	1282.580384	598.7356292	808.4175831	729.7475217	2235.208352	377.9403395	759.3932758	580.0928256	461.3730437	2681.567817	1102.125475	1348.707852	954.008985	388.0468914	557.1191541	1614.017595	1591.576365	68.54143887	1309.386949	1353.228119	4160.823276	1038.634309	652.4012857	634.5932288	828.1949697	633.5591346	1668.674323	1894.260214	613.2418922	1105.127055	2072.037362	2486.893963	870.9313619	1795.627453	673.611603	3352.11025	1075.685	500.428583
succinate	59.08980884	102.9225227	215.7528947	132.7353424	24.14517893	149.1101327	140.885412	96.00590072	71.98337939	59.4622522	141.768691	68.6350714	123.2429804	84.408748	33.235512	76.2594571	71.54760264	131.1831323	93.47383302	48.82047019	60.49460233	84.1606398	54.74328774	121.0738134	97.72472582	45.27406532	29.29584699	114.2491074	73.85784675	73.91204959	41.73954764	32.4050402	62.57101254	121.1729551	73.65231636	47.98155499	31.27492812	29.73685347	69.82083015	75.39161138	64.51275397	87.11064623	69.10705019	119.5631966	281.6339988	113.0706884	53.1481545	42.75306945	67.40780267	124.97871	94.21135365	61.02904344	52.32898574	97.69097605	92.78723745	86.70397077	37.40085549	59.55598987	146.5553367	56.54621167	63.96609641
sucrose	1076.889825	1573.800702	5946.438487	489.2695193	1629.187975	4932.639589	5516.87565	6363.998512	18994.58583	8698.018739	6589.859862	6707.989265	17065.03021	7880.958951	7392.417285	7819.266457	7209.060313	20460.58957	15663.88919	5486.140659	6613.680773	3062.307498	1715.975252	4302.675562	5107.991428	3612.045865	2662.382284	7628.552338	5100.371388	5806.94625	4429.383899	4504.029446	10986.41906	9416.878293	7485.397134	6110.465213	4214.668155	4689.093146	9731.887725	13123.23112	7938.059972	14043.07129	939.0527745	8389.705792	3334.389626	2348.49344	2014.095454	2420.273383	2579.461937	7581.732549	4263.256085	3825.636586	4623.388999	3468.858796	13333.43381	6975.889925	4407.405264	632.7548123	12177.00411	4857.067537	7150.902406
hexose_13.45	176.6884011	228.685074	276.452328	233.2545852	82.99606201	183.8364943	100.7340835	95.44623671	4797.319012	173.6674586	143.9989392	154.3422864	166.9310545	6539.593173	166.5876832	132.9379908	148.5606503	169.2387133	146.5186088	206.1644329	3097.34569	212.9870526	244.6035273	277.2879763	220.8243603	150.6995507	137.4225808	163.646451	124.0204609	174.149591	134.4951589	148.6588244	131.4388853	158.0411468	143.1147839	172.8125025	123.4040517	151.0834596	130.6380569	138.9530039	172.5945403	189.6004324	209.4674233	292.8996727	186.726096	144.9754587	86.94939608	136.8790019	112.3270954	133.7246283	123.0873092	146.6386531	152.95582	190.3647329	156.229689	153.0801606	176.4841339	110.5817443	134.8377624	114.0461808	199.9210857
threonine	172.8219969	239.0437604	322.0965214	525.7024492	146.5489607	474.4828157	309.8685227	186.7640727	727.399118	350.1714367	363.437166	385.5800702	305.9613351	979.3634492	300.1854366	350.7271751	346.4824022	388.8395525	271.7089621	709.7079259	596.8633991	229.7324501	263.8681761	273.1269198	446.3299849	292.2369824	285.0051856	284.7726093	464.8833191	642.916358	385.2416059	376.6928637	256.4991834	864.0066041	724.1096574	429.4265158	262.8597732	353.1865207	226.5329974	312.1824957	628.8079	801.4499829	398.2859853	989.9734635	227.5764374	398.8103801	347.9299187	520.7882502	398.7205093	267.6030291	624.0208126	648.2119389	707.0235248	662.777597	354.4285612	768.5774999	527.8134059	233.0109816	411.5863831	477.7059192	732.7080553
disaccharide_14.35	NA	3.411258639	5.014402807	6.987031982	NA	10.34119966	6.410811159	6.326052877	68.23522687	NA	7.654983497	NA	11.77378228	83.86518476	NA	2.483951531	1.198245744	11.19137372	8.183952505	8.178581955	30.32019185	NA	NA	11.31642785	0.618739946	NA	NA	9.322380745	4.219794309	7.922439818	NA	NA	6.62385515	8.078309698	7.761816501	NA	NA	NA	6.1597487	8.955465942	1.997059584	9.588082325	4.104508544	14.66407616	71.30297758	3.477374021	5.9896926	5.972914541	6.846485833	32.71381868	8.968130396	11.59955164	7.135832766	12.07435625	9.575350859	3.083719687	1.881558048	6.083609235	9.822186504	2.929055488	2.451139392
disaccharide_15.98	4.202336986	248.2874939	310.3969774	6.746272494	7.114108438	57.14973984	78.4713873	58.21332889	140.2570134	20.19139668	145.4414699	156.0740539	100.6728465	231.5617003	47.0479025	232.6076533	326.0239962	301.383641	8.959927174	16.98957563	136.4542381	398.6922304	199.2694479	131.4319112	208.5813835	292.510862	247.2764862	80.13821277	261.6737719	176.8571227	344.212127	476.9289585	17.60304595	5.525292546	158.5865348	375.3355588	280.7592721	425.2057788	174.7988606	311.2754347	661.8646388	409.346754	83.95303928	119.8549391	20.09338404	173.736641	186.7861014	364.5373075	221.9006711	3.585076138	19.01261369	526.0237194	480.6927879	49.41547116	1.81693472	495.06523	125.1533698	36.68136503	16.69422264	50.68633361	618.1748876
valine	273.829221	268.7948564	201.6561019	722.9006494	191.6557435	473.2044551	446.1568047	127.9173844	1019.570965	617.7999686	318.5089372	607.7732126	159.1174932	1024.757098	369.0328126	331.3571698	300.8087824	193.2506137	162.1385843	1056.667659	787.9068072	285.2017509	351.9116521	162.1431607	446.0526906	362.0343216	308.4036986	205.3492985	416.6462029	666.6244091	404.078388	367.5116068	162.8667025	1033.096628	656.1163451	600.1913203	341.3459736	445.5318383	152.0278237	201.2322594	602.736575	930.8561325	475.0109508	1533.853108	213.0502632	477.2347767	475.3952742	545.1235792	822.7062544	227.040623	751.1159358	811.2673235	894.1217782	732.2110247	270.8619379	1174.113681	662.4310593	328.7933162	342.2266198	645.6551789	921.0403247
sterol_stigmastanes	163.9398911	409.6800452	352.282516	460.8460225	179.8745719	670.9679778	479.9995851	195.2873794	524.3592135	411.6224661	390.949978	436.8211411	567.3512615	623.7417915	457.5425922	558.272986	452.8658053	616.97739	483.863053	546.8521728	493.3142695	318.757587	410.2419705	408.9003634	370.1536785	464.0895898	379.9406214	421.1041952	349.5197795	473.686572	495.9643485	490.2623142	517.1119854	628.2497231	642.6559255	611.4845976	358.8709733	482.4477176	503.8546664	561.5579932	533.2939679	1018.639646	392.6348194	1349.039772	257.1235056	429.4540332	371.8983722	505.4968224	412.2766139	333.2662977	670.2451199	481.2738622	573.3461792	539.9179265	516.1010504	660.7381092	595.8329416	229.3552984	693.21229	435.8984388	651.1129347
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	sub class (HMDB)	m/z fragement	retention time
sterol_stigmastanes	Stigmastanes and derivatives	396	23.74
5-oxo-proline	Carbohydrates and carbohydrate conjugates	156.1	11.172
alanine	Amino acids, peptides, and analogues	116.09	6.618
asparagine	Amino acids, peptides, and analogues	116.085	12.579
aspartate	Amino acids, peptides, and analogues	232.119	11.155
sterol_ergostane	Ergostane steroids	382	23.16
(iso)-citrate	Tricarboxylic acids and derivatives	273.098	13.925
DMPA (ISTD)	ISTD	148	11.668
fructose	Carbohydrates and carbohydrate conjugates	307	14.444
fumarate	Dicarboxylic acids and derivatives	245.067	9.28
gamma-aminobutyrate	Amino acids, peptides, and analogues	304.1	11.233
disaccharide_21.9	Carbohydrates and carbohydrate conjugates	204	21.9
hexose-P	Carbohydrates and carbohydrate conjugates	387	17.8
gluconate	Carbohydrates and carbohydrate conjugates	333.138	15.42
glucose	Carbohydrates and carbohydrate conjugates	205.108	14.663
glutamate	Amino acids, peptides, and analogues	246.135	12.09
glutamine	Amino acids, peptides, and analogues	156.1	13.45
glycerate	Carbohydrates and carbohydrate conjugates	189.077	9.189
glycerol	Carbohydrates and carbohydrate conjugates	205.108	8.561
glycine	Amino acids, peptides, and analogues	174.113	8.926
isoleucine	Amino acids, peptides, and analogues	158.137	8.774
disaccharide_21.5	Carbohydrates and carbohydrate conjugates	204	21.5
leucine	Amino acids, peptides, and analogues	158.137	8.527
lysine	Amino acids, peptides, and analogues	174.113	14.714
malate	Dicarboxylic acids and derivatives	233.103	10.835
disaccharide_20.5	Carbohydrates and carbohydrate conjugates	361.169	20.515
mannitol	monosaccharide	205.108	14.927
disaccharide_14.98	Carbohydrates and carbohydrate conjugates	217	14.98
methionine	Amino acids, peptides, and analogues	176.093	11.135
myoinositol	monosaccharide	305.1425	16.158
phenylalanine	Amino acids, peptides, and analogues	192.12	12.181
proline	Amino acids, peptides, and analogues	142.1	8.818
pyruvate	Alpha-keto acids and derivatives	174.0586	6.025
raffinose	Carbohydrates and carbohydrate conjugates	437.203	24.574
serine	Amino acids, peptides, and analogues	204.124	9.509
sorbitol	monosaccharide	319.158	14.991
succinate	Dicarboxylic acids and derivatives	247.082	8.939
sucrose	Carbohydrates and carbohydrate conjugates	361.169	19.886
hexose_13.45	Carbohydrates and carbohydrate conjugates	217	13.45
threonine	Amino acids, peptides, and analogues	219.11	9.806
disaccharide_14.35	Carbohydrates and carbohydrate conjugates	361	14.354
disaccharide_15.98	Carbohydrates and carbohydrate conjugates	361	15.98
valine	Amino acids, peptides, and analogues	144.121	7.91
METABOLITES_END
#END