#METABOLOMICS WORKBENCH jfolz_20220413_183153 DATATRACK_ID:3200 STUDY_ID:ST002139 ANALYSIS_ID:AN003500 PROJECT_ID:PR001354 VERSION 1 CREATED_ON April 13, 2022, 6:48 pm #PROJECT PR:PROJECT_TITLE Gastrolobium bilobum untargeted LC-MS/MS analysis PR:PROJECT_SUMMARY Samples of Gastrolobium bilobum were analyzed to investigate metabolic pathway PR:PROJECT_SUMMARY leading to 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 Untargeted analysis of Gastrolobium bilobum ST:STUDY_SUMMARY Gastrolobium samples were analyzed in effort to find metaboloic synthesis ST:STUDY_SUMMARY pathway leading to 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_HILICneg_01 Tissue factor:Bacteria Extract | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_4FThigh_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_02 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_03 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_04 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_05 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_06 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_06.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_07 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_07.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_08 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_08.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_09 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_09.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_10 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_10.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_11 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_11.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_12 Tissue factor:Gastrolobium Leaf | Treatment factor:FE 100uM NaF RAW_FILE_NAME=HILICneg_ISO031322_IsTr_12.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_13 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Serine RAW_FILE_NAME=HILICneg_ISO031322_IsTr_13.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_14 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Acetate RAW_FILE_NAME=HILICneg_ISO031322_IsTr_14.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_15 Tissue factor:Gastrolobium Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_IsTr_15.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_16 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Adenosine RAW_FILE_NAME=HILICneg_ISO031322_IsTr_17.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_17 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Adenosine RAW_FILE_NAME=HILICneg_ISO031322_IsTr_18.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_18 Tissue factor:Gastrolobium Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_IsTr_19.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_19 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Adenosine RAW_FILE_NAME=HILICneg_ISO031322_IsTr_20.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_20 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Acetate RAW_FILE_NAME=HILICneg_ISO031322_IsTr_21.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_21 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Serine RAW_FILE_NAME=HILICneg_ISO031322_IsTr_22.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_22 Tissue factor:Gastrolobium Leaf | Treatment factor:C13 Acetate RAW_FILE_NAME=HILICneg_ISO031322_IsTr_23.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_23 Tissue factor:Method Blank | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_mtdBlnk_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_24 Tissue factor:Method Blank | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_mtdBlnk_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_25 Tissue factor:Method Blank | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_mtdBlnk_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_26 Tissue factor:Method Blank | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_mtdBlnk_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_27 Tissue factor:Method Blank | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_mtdBlnk_05.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_28 Tissue factor:Standard Curve | Treatment factor:0 ng/ml Standards RAW_FILE_NAME=HILICneg_ISO031322_NeatStndCrv_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_29 Tissue factor:Standard Curve | Treatment factor:5 ng/ml Standards RAW_FILE_NAME=HILICneg_ISO031322_NeatStndCrv_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_30 Tissue factor:Standard Curve | Treatment factor:25 ng/ml Standards RAW_FILE_NAME=HILICneg_ISO031322_NeatStndCrv_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_31 Tissue factor:Standard Curve | Treatment factor:100 ng/ml Standards RAW_FILE_NAME=HILICneg_ISO031322_NeatStndCrv_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_32 Tissue factor:Standard Curve | Treatment factor:250 ng/ml Standards RAW_FILE_NAME=HILICneg_ISO031322_NeatStndCrv_05.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_33 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_pQC_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_34 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_pQC_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_35 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_pQC_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_36 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_pQC_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_37 Tissue factor:Gastrolobium Root | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_01.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_38 Tissue factor:Gastrolobium Root | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_02.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_39 Tissue factor:Gastrolobium Root | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_03.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_40 Tissue factor:Gastrolobium Stem | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_04.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_41 Tissue factor:Gastrolobium Stem | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_05.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_42 Tissue factor:Gastrolobium Stem | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_06.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_43 Tissue factor:Gastrolobium Top Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_07.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_44 Tissue factor:Gastrolobium Top Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_08.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_45 Tissue factor:Gastrolobium Top Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_09.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_46 Tissue factor:Gastrolobium Bottom Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_10.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_47 Tissue factor:Gastrolobium Bottom Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_11.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_48 Tissue factor:Gastrolobium Bottom Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_12.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_49 Tissue factor:Gastrolobium Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_13.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_50 Tissue factor:Gastrolobium Leaf | Treatment factor:No Treatment RAW_FILE_NAME=HILICneg_ISO031322_RNA_14.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_51 Tissue factor:Gastrolobium Leaf | Treatment factor:10.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_15.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_52 Tissue factor:Gastrolobium Leaf | Treatment factor:10.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_16.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_53 Tissue factor:Gastrolobium Leaf | Treatment factor:35.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_17.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_54 Tissue factor:Gastrolobium Leaf | Treatment factor:35.7 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_18.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_55 Tissue factor:Gastrolobium Leaf | Treatment factor:107.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_19.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_56 Tissue factor:Gastrolobium Leaf | Treatment factor:107.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_20.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_57 Tissue factor:Gastrolobium Leaf | Treatment factor:357.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_21.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_58 Tissue factor:Gastrolobium Leaf | Treatment factor:357.1 ng/ml Fluoroacetate spiked RAW_FILE_NAME=HILICneg_ISO031322_RNA_22.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_59 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=ID_01_neg_post.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_60 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=ID_02_neg_post.raw SUBJECT_SAMPLE_FACTORS - Gastrolobium_HILICneg_61 Tissue factor:Pooled Sample | Treatment factor:No Treatment RAW_FILE_NAME=ID_03_neg_post.raw #COLLECTION CO:COLLECTION_SUMMARY Plants were grown in presence or absence of sodium fluoride or given CO:COLLECTION_SUMMARY isotopically labeled precursors to test possible pathways towards fluoroacetate CO:COLLECTION_SUMMARY synthesis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Plants were grown in presence or absence of sodium fluoride, or fed isotopically TR:TREATMENT_SUMMARY labeled chemicals. Different plant tissues were collected from these plants. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plant tissues were frozen, ground, and extracted with biphasic MTBE water and SP:SAMPLEPREP_SUMMARY acetonitrile. The aqueous phase was collected for analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC chromatography CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters Acquity BEH (50 mm length × 2.1 mm i.d.; 1.7 µm particle size) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Most samples have only MS1 data. Pooled samples were analyzed with iterative MS:MS_COMMENTS exclusion MS/MS on pooled samples. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples Gastrolobium_HILICneg_01 Gastrolobium_HILICneg_02 Gastrolobium_HILICneg_03 Gastrolobium_HILICneg_04 Gastrolobium_HILICneg_05 Gastrolobium_HILICneg_06 Gastrolobium_HILICneg_07 Gastrolobium_HILICneg_08 Gastrolobium_HILICneg_09 Gastrolobium_HILICneg_10 Gastrolobium_HILICneg_11 Gastrolobium_HILICneg_12 Gastrolobium_HILICneg_13 Gastrolobium_HILICneg_14 Gastrolobium_HILICneg_15 Gastrolobium_HILICneg_16 Gastrolobium_HILICneg_17 Gastrolobium_HILICneg_18 Gastrolobium_HILICneg_19 Gastrolobium_HILICneg_20 Gastrolobium_HILICneg_21 Gastrolobium_HILICneg_22 Gastrolobium_HILICneg_23 Gastrolobium_HILICneg_24 Gastrolobium_HILICneg_25 Gastrolobium_HILICneg_26 Gastrolobium_HILICneg_27 Gastrolobium_HILICneg_28 Gastrolobium_HILICneg_29 Gastrolobium_HILICneg_30 Gastrolobium_HILICneg_31 Gastrolobium_HILICneg_32 Gastrolobium_HILICneg_33 Gastrolobium_HILICneg_34 Gastrolobium_HILICneg_35 Gastrolobium_HILICneg_36 Gastrolobium_HILICneg_37 Gastrolobium_HILICneg_38 Gastrolobium_HILICneg_39 Gastrolobium_HILICneg_40 Gastrolobium_HILICneg_41 Gastrolobium_HILICneg_42 Gastrolobium_HILICneg_43 Gastrolobium_HILICneg_44 Gastrolobium_HILICneg_45 Gastrolobium_HILICneg_46 Gastrolobium_HILICneg_47 Gastrolobium_HILICneg_48 Gastrolobium_HILICneg_49 Gastrolobium_HILICneg_50 Gastrolobium_HILICneg_51 Gastrolobium_HILICneg_52 Gastrolobium_HILICneg_53 Gastrolobium_HILICneg_54 Gastrolobium_HILICneg_55 Gastrolobium_HILICneg_56 Gastrolobium_HILICneg_57 Gastrolobium_HILICneg_58 Gastrolobium_HILICneg_59 Gastrolobium_HILICneg_60 Gastrolobium_HILICneg_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 Fluoroacetate 0 2705810 3416772 2829635 1451815 3693621 3385243 620693 2623297 5193629 6637641 4470559 4168079 4621617 4053102 3132945 4046983 4152236 3999039 3359721 3692465 2178850 0 0 2558 6662 0 0 183970 1033873 3950019 9961240 4795826 4560231 4205013 4200091 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 Pyruvic Acid 0 3314664 3134796 3508926 3359398 2770461 2283603 2738564 2601376 4353564 3606814 2966177 2918386 4808910 3155594 4203672 3446011 5656012 2201836 2898646 3249278 1309399 0 64639 63360 74305 80369 83214 54412 114754 76659 45155 3956179 3843443 3705620 3401149 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 Citric Acid 0 6540743 6877879 4518018 9269835 2909186 2645334 6838167 2534658 2917619 3619206 2331270 1763569 4888086 4049908 4704154 2327156 5266490 3879889 2636828 2520887 1390159 0 8815 13802 2513 2373 1552 2774 4004 1758 1641 5292284 5285988 4440380 4507391 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 Serine 0 1625745 1998261 3444430 2535358 1964277 2348871 2530398 592459 1254899 2468818 1402291 1738976 2251156 1631558 1412940 2622313 1491701 1804921 2015941 1731980 1615779 0 19320 11446 31235 26504 22136 16159 18177 24024 68208 1967971 2069210 1930740 1885026 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 Malic Acid 0 9509612 6835868 15034684 12275723 4541012 6302524 5911882 6553692 4876646 11082048 28484034 6916570 10225242 5322648 6723134 6576744 6893632 5202802 7412933 12932330 8467701 0 2380 2338 0 0 0 0 0 0 1887 15508951 13538892 11890239 12392976 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 Fluoroacetate 77.0044 1.458 QEWYKACRFQMRMB-UHFFFAOYSA-M C(C(=O)[O-])F Pyruvic Acid 87.00873 1.35 LCTONWCANYUPML-UHFFFAOYSA-N CC(=O)C(=O)O Citric Acid 191.01973 2.309 KRKNYBCHXYNGOX-UHFFFAOYSA-N C(C(=O)O)C(CC(=O)O)(C(=O)O)O Serine 104.03532 2.123 MTCFGRXMJLQNBG-REOHCLBHSA-N C(C(C(=O)O)N)O Malic Acid 133.01424 2.142 BJEPYKJPYRNKOW-UHFFFAOYSA-N C(C(C(=O)O)O)C(=O)O METABOLITES_END #END