#METABOLOMICS WORKBENCH jfolz_20220413_175634 DATATRACK_ID:3198 STUDY_ID:ST002138 ANALYSIS_ID:AN003499 PROJECT_ID:PR001354 VERSION 1 CREATED_ON April 13, 2022, 6:30 pm #PROJECT PR:PROJECT_TITLE Gastrolobium bilobum LC-MS/MS analysis PR:PROJECT_SUMMARY This study was carried out to investigate metabolism and possible routes of PR:PROJECT_SUMMARY synthesis of fluoroacetate. PR:INSTITUTE UC Davis PR:LAST_NAME Folz PR:FIRST_NAME Jacob PR:ADDRESS 1 Shields Ave PR:EMAIL jfolz@ucdavis.edu PR:PHONE 7155636311 #STUDY ST:STUDY_TITLE Investigation of Gastrolobium bilobum metabolism in formation of fluoroacetate ST:STUDY_SUMMARY This data contains untargeted LC-MS/MS analysis of gastrolobium bilobum plants ST:STUDY_SUMMARY fed isotopically labeled precursors to investigate synthesis of fluoroacetate. ST:INSTITUTE UC Davis ST:LAST_NAME Folz ST:FIRST_NAME Jacob ST:ADDRESS 1 Shields Ave ST:EMAIL jfolz@ucdavis.edu ST:PHONE 7155636311 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Gastrolobium bilobum #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 - Gastrolobium_HILICpos_01 Tissue Factor:Bacteria Extract | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_4FThigh_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_02 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_03 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_04 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_05 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_06 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_06.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_07 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_07.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_08 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_08.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_09 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_09.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_10 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_10.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_11 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_11.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_12 Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF RAW_FILE_NAME=HILICpos_ISO031322_IsTr_12.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_13 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Serine RAW_FILE_NAME=HILICpos_ISO031322_IsTr_13.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_14 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Acetate RAW_FILE_NAME=HILICpos_ISO031322_IsTr_14.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_15 Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_IsTr_15.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_16 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Adenosine RAW_FILE_NAME=HILICpos_ISO031322_IsTr_17.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_17 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Adenosine RAW_FILE_NAME=HILICpos_ISO031322_IsTr_18.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_18 Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_IsTr_19.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_19 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Adenosine RAW_FILE_NAME=HILICpos_ISO031322_IsTr_20.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_20 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Acetate RAW_FILE_NAME=HILICpos_ISO031322_IsTr_21.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_21 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Serine RAW_FILE_NAME=HILICpos_ISO031322_IsTr_22.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_22 Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Acetate RAW_FILE_NAME=HILICpos_ISO031322_IsTr_23.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_23 Tissue Factor:Method Blank | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_mtdBlnk_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_24 Tissue Factor:Method Blank | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_mtdBlnk_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_25 Tissue Factor:Method Blank | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_mtdBlnk_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_26 Tissue Factor:Method Blank | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_mtdBlnk_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_27 Tissue Factor:Method Blank | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_mtdBlnk_05.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_28 Tissue Factor:Standard Curve | Treatment Factor:0 ng/ml Standards RAW_FILE_NAME=HILICpos_ISO031322_NeatStndCrv_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_29 Tissue Factor:Standard Curve | Treatment Factor:5 ng/ml Standards RAW_FILE_NAME=HILICpos_ISO031322_NeatStndCrv_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_30 Tissue Factor:Standard Curve | Treatment Factor:25 ng/ml Standards RAW_FILE_NAME=HILICpos_ISO031322_NeatStndCrv_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_31 Tissue Factor:Standard Curve | Treatment Factor:100 ng/ml Standards RAW_FILE_NAME=HILICpos_ISO031322_NeatStndCrv_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_32 Tissue Factor:Standard Curve | Treatment Factor:250 ng/ml Standards RAW_FILE_NAME=HILICpos_ISO031322_NeatStndCrv_05.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_33 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_pQC_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_34 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_pQC_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_35 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_pQC_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_36 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_pQC_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_37 Tissue Factor:Gastrolobium Root | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_38 Tissue Factor:Gastrolobium Root | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_39 Tissue Factor:Gastrolobium Root | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_40 Tissue Factor:Gastrolobium Stem | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_41 Tissue Factor:Gastrolobium Stem | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_05.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_42 Tissue Factor:Gastrolobium Stem | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_06.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_43 Tissue Factor:Gastrolobium Top Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_07.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_44 Tissue Factor:Gastrolobium Top Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_08.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_45 Tissue Factor:Gastrolobium Top Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_09.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_46 Tissue Factor:Gastrolobium Bottom Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_10.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_47 Tissue Factor:Gastrolobium Bottom Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_11.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_48 Tissue Factor:Gastrolobium Bottom Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_12.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_49 Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_13.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_50 Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment RAW_FILE_NAME=HILICpos_ISO031322_RNA_14.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_51 Tissue Factor:Gastrolobium Leaf | Treatment Factor:10.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_15.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_52 Tissue Factor:Gastrolobium Leaf | Treatment Factor:10.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_16.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_53 Tissue Factor:Gastrolobium Leaf | Treatment Factor:35.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_17.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_54 Tissue Factor:Gastrolobium Leaf | Treatment Factor:35.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_18.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_55 Tissue Factor:Gastrolobium Leaf | Treatment Factor:107.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_19.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_56 Tissue Factor:Gastrolobium Leaf | Treatment Factor:107.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_20.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_57 Tissue Factor:Gastrolobium Leaf | Treatment Factor:357.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_21.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_58 Tissue Factor:Gastrolobium Leaf | Treatment Factor:357.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICpos_ISO031322_RNA_22.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_59 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=ID_01_pos_post.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_60 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=ID_02_pos_post.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICpos_61 Tissue Factor:Pooled Sample | Treatment Factor:No Treatment RAW_FILE_NAME=ID_03_pos_post.raw #COLLECTION CO:COLLECTION_SUMMARY Gastrolobium bilobum plants were grown in the presence or absence of sodium CO:COLLECTION_SUMMARY fluoride and were also fed different isotopically labeled precursors. Different CO:COLLECTION_SUMMARY tissues were collected to determine tissue specific concentration of CO:COLLECTION_SUMMARY fluoroacetate CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Different tissues were collected from plants and different chemical exposures TR:TREATMENT_SUMMARY were applied to different plants. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were extracted using acetonitrile and MTBE in biphasic extraction to SP:SAMPLEPREP_SUMMARY reduce the amount of lipids in sample. Aqueous phase was analyzed. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC analysis CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH C18 (50 x 2.1mm, 1.7 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Most data files contain only MS1 data, with iterative exclusion MS/MS collected MS:MS_COMMENTS on pooled samples. Data was processed in MSDIAL v. 4.8 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples Gastrolobium_HILICpos_01 Gastrolobium_HILICpos_02 Gastrolobium_HILICpos_03 Gastrolobium_HILICpos_04 Gastrolobium_HILICpos_05 Gastrolobium_HILICpos_06 Gastrolobium_HILICpos_07 Gastrolobium_HILICpos_08 Gastrolobium_HILICpos_09 Gastrolobium_HILICpos_10 Gastrolobium_HILICpos_11 Gastrolobium_HILICpos_12 Gastrolobium_HILICpos_13 Gastrolobium_HILICpos_14 Gastrolobium_HILICpos_15 Gastrolobium_HILICpos_16 Gastrolobium_HILICpos_17 Gastrolobium_HILICpos_18 Gastrolobium_HILICpos_19 Gastrolobium_HILICpos_20 Gastrolobium_HILICpos_21 Gastrolobium_HILICpos_22 Gastrolobium_HILICpos_23 Gastrolobium_HILICpos_24 Gastrolobium_HILICpos_25 Gastrolobium_HILICpos_26 Gastrolobium_HILICpos_27 Gastrolobium_HILICpos_28 Gastrolobium_HILICpos_29 Gastrolobium_HILICpos_30 Gastrolobium_HILICpos_31 Gastrolobium_HILICpos_32 Gastrolobium_HILICpos_33 Gastrolobium_HILICpos_34 Gastrolobium_HILICpos_35 Gastrolobium_HILICpos_36 Gastrolobium_HILICpos_37 Gastrolobium_HILICpos_38 Gastrolobium_HILICpos_39 Gastrolobium_HILICpos_40 Gastrolobium_HILICpos_41 Gastrolobium_HILICpos_42 Gastrolobium_HILICpos_43 Gastrolobium_HILICpos_44 Gastrolobium_HILICpos_45 Gastrolobium_HILICpos_46 Gastrolobium_HILICpos_47 Gastrolobium_HILICpos_48 Gastrolobium_HILICpos_49 Gastrolobium_HILICpos_50 Gastrolobium_HILICpos_51 Gastrolobium_HILICpos_52 Gastrolobium_HILICpos_53 Gastrolobium_HILICpos_54 Gastrolobium_HILICpos_55 Gastrolobium_HILICpos_56 Gastrolobium_HILICpos_57 Gastrolobium_HILICpos_58 Gastrolobium_HILICpos_59 Gastrolobium_HILICpos_60 Gastrolobium_HILICpos_61 Factors Tissue Factor:Bacteria Extract | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:FE 100uM NaF Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Serine Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Acetate Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Adenosine Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Adenosine Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Adenosine Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Acetate Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Serine Tissue Factor:Gastrolobium Leaf | Treatment Factor:C13 Acetate Tissue Factor:Method Blank | Treatment Factor:No Treatment Tissue Factor:Method Blank | Treatment Factor:No Treatment Tissue Factor:Method Blank | Treatment Factor:No Treatment Tissue Factor:Method Blank | Treatment Factor:No Treatment Tissue Factor:Method Blank | Treatment Factor:No Treatment Tissue Factor:Standard Curve | Treatment Factor:0 ng/ml Standards Tissue Factor:Standard Curve | Treatment Factor:5 ng/ml Standards Tissue Factor:Standard Curve | Treatment Factor:25 ng/ml Standards Tissue Factor:Standard Curve | Treatment Factor:100 ng/ml Standards Tissue Factor:Standard Curve | Treatment Factor:250 ng/ml Standards Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Root | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Root | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Root | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Stem | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Stem | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Stem | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Top Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Top Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Top Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Bottom Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Bottom Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Bottom Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Leaf | Treatment Factor:No Treatment Tissue Factor:Gastrolobium Leaf | Treatment Factor:10.7 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:10.7 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:35.7 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:35.7 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:107.1 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:107.1 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:357.1 ng/ml Fluoroacetate spiked Tissue Factor:Gastrolobium Leaf | Treatment Factor:357.1 ng/ml Fluoroacetate spiked Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Tissue Factor:Pooled Sample | Treatment Factor:No Treatment Inosine 0 578806 53831 79849 111631 81245 88079 79456 1961702 73343 68852 52729 37126 111010 77300 109145 164290 75581 107450 241675 52688 17000 0 4489 0 0 0 0 0 0 0 0 86098 107998 82385 98168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine Riboside 0 12795455 1517401 281090 605081 126406 108238 81580 15718909 412590 495692 158752 10583000 8797780 15965577 8619182 20970236 12307797 9787186 8167306 4973588 6669948 0 0 0 3125 0 0 0 0 0 0 11429758 11468843 11173470 11135377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutamic Acid 0 8146206 5021557 6631154 8192768 5122942 4154632 6704284 3346092 2769386 3319007 4596103 5732228 9531112 5224164 5028860 7936208 5561630 9674907 6832548 5214782 7565730 0 0 0 3343 0 0 0 0 0 1730 7460046 7849244 7195058 7422622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Azelaic Acid 0 36027312 43250652 51397356 41070672 35450848 30859396 44284240 30963186 33537834 45254684 40658448 37909008 42914516 44568244 48533132 36688840 45234476 46802828 45567880 50906448 49436548 0 371936 320464 363191 388959 404897 353065 288109 341362 414140 46763516 46905336 45101772 45975080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-acetyl-arginine 0 1133244 1022735 812334 1072550 622541 562137 651898 458443 803197 672398 522943 271863 360051 278783 416544 359771 289014 311744 250190 447268 517703 0 0 0 0 0 0 2582 0 2830 1968 526035 460738 421412 428414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name average m/z average retention time minutes INCHIKEY SMILES Inosine 269.08807 1.631 UGQMRVRMYYASKQ-KQYNXXCUSA-N C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O Adenosine Riboside 268.10397 1.131 OIRDTQYFTABQOQ-KQYNXXCUSA-N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N Glutamic Acid 146.04588 2.169 WHUUTDBJXJRKMK-VKHMYHEASA-N C(CC(=O)O)C(C(=O)O)N Azelaic Acid 187.09749 0.259 BDJRBEYXGGNYIS-UHFFFAOYSA-N C(CCCC(=O)O)CCCC(=O)O N-acetyl-arginine 217.12949 1.996 SNEIUMQYRCDYCH-LURJTMIESA-N CC(=O)NC(CCCN=C(N)N)C(=O)O METABOLITES_END #END