#METABOLOMICS WORKBENCH Sid_lab_20230424_134735 DATATRACK_ID:3883 STUDY_ID:ST002578 ANALYSIS_ID:AN004249 PROJECT_ID:PR001663 VERSION 1 CREATED_ON April 25, 2023, 9:38 am #PROJECT PR:PROJECT_TITLE Alanine supplementation exploits glutamine dependency induced by SMARCA4/2-loss PR:PROJECT_SUMMARY SMARCA4 (BRG1) and SMARCA2 (BRM) are the two paralogous ATPases of the SWI/SNF PR:PROJECT_SUMMARY chromatin remodeling complexes frequently inactivated in cancers.we uncover that PR:PROJECT_SUMMARY SMARCA4/2-loss represses expression of the glucose transporter GLUT1, causing PR:PROJECT_SUMMARY reduced glucose uptake and glycolysis accompanied with increased dependency on PR:PROJECT_SUMMARY oxidative phosphorylation (OXPHOS); adapting to this, these SMARCA4/2-deficient PR:PROJECT_SUMMARY cells rely on elevated SLC38A2, an amino acid transporter, to increase glutamine PR:PROJECT_SUMMARY import for fueling OXPHOS. Consequently, SMARCA4/2-deficient cells and tumors PR:PROJECT_SUMMARY are highly sensitive to inhibitors targeting OXPHOS or glutamine metabolism. PR:PROJECT_SUMMARY Furthermore, supplementation of alanine, also imported by SLC38A2, restricts PR:PROJECT_SUMMARY glutamine uptake through competition and selectively induces death in PR:PROJECT_SUMMARY SMARCA4/2-deficient cancer cells. At a clinically relevant dose, alanine PR:PROJECT_SUMMARY supplementation synergizes with OXPHOS inhibition or conventional chemotherapy PR:PROJECT_SUMMARY eliciting marked antitumor activity in patient-derived xenografts. Our findings PR:PROJECT_SUMMARY reveal multiple druggable vulnerabilities of SMARCA4/2-loss exploiting a PR:PROJECT_SUMMARY GLUT1/SLC38A2-mediated metabolic shift. Particularly, unlike dietary deprivation PR:PROJECT_SUMMARY approaches, alanine supplementation can be readily applied to current regimens PR:PROJECT_SUMMARY for better treatment of these aggressive cancers. PR:INSTITUTE McGill University PR:DEPARTMENT Biochemistry PR:LABORATORY Sidong Huang Lab PR:LAST_NAME Fu PR:FIRST_NAME Zheng PR:ADDRESS McIntyre Medical Sciences Building PR:EMAIL zheng.fu2@mail.mcgill.ca PR:PHONE 5145869072 #STUDY ST:STUDY_TITLE Steady State Metabolomics Study in SMARCA4 mutant(BIN-67) cells cultured in the ST:STUDY_TITLE absence of glucose or glutamine ST:STUDY_SUMMARY steady-state abundances of all TCA cycle intermediates were more severely ST:STUDY_SUMMARY reduced in BIN-67 cells deprived of glutamine than those deprived of glucose ST:INSTITUTE McGill University ST:DEPARTMENT Biochemistry ST:LABORATORY Sidong Huang Lab ST:LAST_NAME Fu ST:FIRST_NAME Zheng ST:ADDRESS McIntyre Medical Sciences Building, 3655 promenade Sir-William-Osler ST:EMAIL zheng.fu2@mail.mcgill.ca ST:PHONE 5143985446 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - Bin67_ctrl_1 Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_1_290921_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_2 Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_2_011021_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_3 Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_3_011021_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_4 Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_4_290921_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_1 Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_1_011021_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_2 Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_2_290921_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_3 Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_3_290921_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_4 Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_4_011021_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_1 Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_1_290921_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_2 Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_2_011021_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_3 Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_3_290921_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_4 Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_4_011021_01.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_1_1:25 dilution Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_1_290921_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_2_1:25 dilution Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_2_011021_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_3_1:25 dilution Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_3_011021_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_4_1:25 dilution Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_4_290921_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_1_1:25 dilution Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_1_011021_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_2_1:25 dilution Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_2_290921_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_3_1:25 dilution Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_3_290921_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_4_1:25 dilution Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_4_011021_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_1_1:25 dilution Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_1_290921_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_2_1:25 dilution Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_2_011021_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_3_1:25 dilution Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_3_290921_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_4_1:25 dilution Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_4_011021_03DIL.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_1_SIM Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_1_290921_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_2_SIM Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_2_011021_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_3_SIM Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_3_011021_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_ctrl_4_SIM Treatment:No treatment RAW_FILE_NAME=BIN67_CTRL_4_290921_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_1_SIM Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_1_011021_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_2_SIM Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_2_290921_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_3_SIM Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_3_290921_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glucose_4_SIM Treatment:Glucose depletion 24h RAW_FILE_NAME=BIN67_NOGLUCOSE_4_011021_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_1_SIM Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_1_290921_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_2_SIM Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_2_011021_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_3_SIM Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_3_290921_02SIM.mzxML SUBJECT_SAMPLE_FACTORS - Bin67_No Glutamine_4_SIM Treatment:Glutamine depletion 24h RAW_FILE_NAME=BIN67_NOGLUTAMINE_4_011021_02SIM.mzxML #COLLECTION CO:COLLECTION_SUMMARY BIN-67 cells were plated in RPMI supplemented with 6% dialyzed FBS (Wisent Bio, CO:COLLECTION_SUMMARY Cat# 080-950) at ~80% confluency the day before experiments. The next day, CO:COLLECTION_SUMMARY BIN-67 cells were cultured in the absence of glucose or glutamine for 24h. Cells CO:COLLECTION_SUMMARY were washed twice in cold saline solution (NaCl, 0.9 g/l) and metabolites were CO:COLLECTION_SUMMARY extracted with 1 ml 80% ice-cold methanol (GC/MS grade). CO:SAMPLE_TYPE Ovarian cancer cells #TREATMENT TR:TREATMENT_SUMMARY BIN-67 cells were plated in RPMI supplemented with 6% dialyzed FBS (Wisent Bio, TR:TREATMENT_SUMMARY Cat# 080-950) at ~80% confluency the day before experiments. The next day, TR:TREATMENT_SUMMARY BIN-67 cells were cultured in the absence of glucose or glutamine for 24h. Cells TR:TREATMENT_SUMMARY were washed twice in cold saline solution (NaCl, 0.9 g/l) and metabolites were TR:TREATMENT_SUMMARY extracted with 1 ml 80% ice-cold methanol (GC/MS grade). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were washed twice in cold saline solution (NaCl, 0.9 g/l) and SP:SAMPLEPREP_SUMMARY metabolites were extracted with 1 ml 80% ice-cold methanol (GC/MS grade). After SP:SAMPLEPREP_SUMMARY 2 rounds 10 min sets of sonication (30 seconds on/30 seconds off at high SP:SAMPLEPREP_SUMMARY intensity) on slurry ice using a Bioruptor UCD-200 sonicator, the homogenates SP:SAMPLEPREP_SUMMARY were centrifuged at 14,000 × g at 4 °C for 10 min. Supernatants were SP:SAMPLEPREP_SUMMARY collected and supplemented with internal control (800 ng myristic acid-D27) and SP:SAMPLEPREP_SUMMARY dried in a cold vacuum centrifuge (Labconco) overnight. The dried pellets were SP:SAMPLEPREP_SUMMARY reconstituted with 30 μL of 10 mg/mL methoxyamine-HCl in pyridine, and SP:SAMPLEPREP_SUMMARY incubated for 30 min at room temperature. Samples were then derivatized with SP:SAMPLEPREP_SUMMARY MTBSTFA for 30 min at 70 °C. A volume of 1 μL of sample was injected SP:SAMPLEPREP_SUMMARY splitless with an inlet temperature of 280 oC into the GC (7890, Agilent)/MS SP:SAMPLEPREP_SUMMARY (5975C, Agilent) instrument. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A None CH:SOLVENT_B None CH:FLOW_GRADIENT None CH:FLOW_RATE 0.69 ml/min CH:COLUMN_TEMPERATURE 60-320 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5975C MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS . A volume of 1 μL of sample was injected splitless with an inlet temperature MS:MS_COMMENTS of 280 oC into the GC (7890, Agilent)/MS (5975C, Agilent) instrument. MS:MS_COMMENTS Metabolites were resolved by separation on DB-5MS+DG (30 m x 250 µm x 0.25 µm) MS:MS_COMMENTS capillary column (Agilent J&W, Santa Clara, CA, USA). Helium was used as the MS:MS_COMMENTS carrier gas with a flow rate such that myristic-d27 acid eluted at approximately MS:MS_COMMENTS 18 min. The quadrupole was set at 150 ˚C, the source was at 230 °C and the MS:MS_COMMENTS GC/MS interface was at 320 ˚C. The oven program started at 60 ˚C held for 1 MS:MS_COMMENTS min, then increased at a rate of 10 ˚C/min until 320 ˚C. Bake-out was at 320 MS:MS_COMMENTS ˚C for 9 min. Metabolites were ionized by electron impact at 70 eV. All samples MS:MS_COMMENTS were injected three times: twice using scan (50-1000 m/z) mode (1x and 25x MS:MS_COMMENTS dilution for steady-state samples or 1x and 24x dilution for tracer samples) and MS:MS_COMMENTS once using selected ion monitoring (SIM) mode. All of the metabolites described MS:MS_COMMENTS in this study were validated against authentic standards confirming mass spectra MS:MS_COMMENTS and retention times. Integration of ion intensities was accomplished using Mass MS:MS_COMMENTS Hunter Quant (Agilent). Generally, M-57+. Ions (and isotopes) were analyzed. MS:MS_COMMENTS Mass isotopomer distribution analysis was carried out using in-house software MS:MS_COMMENTS using an in-house algorithm adapted from Nanchen et al as previously described. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intersity MS_METABOLITE_DATA_START Samples Bin67_ctrl_1 Bin67_ctrl_2 Bin67_ctrl_3 Bin67_ctrl_4 Bin67_No Glucose_1 Bin67_No Glucose_2 Bin67_No Glucose_3 Bin67_No Glucose_4 Bin67_No Glutamine_1 Bin67_No Glutamine_2 Bin67_No Glutamine_3 Bin67_No Glutamine_4 Bin67_ctrl_1_1:25 dilution Bin67_ctrl_2_1:25 dilution Bin67_ctrl_3_1:25 dilution Bin67_ctrl_4_1:25 dilution Bin67_No Glucose_1_1:25 dilution Bin67_No Glucose_2_1:25 dilution Bin67_No Glucose_3_1:25 dilution Bin67_No Glucose_4_1:25 dilution Bin67_No Glutamine_1_1:25 dilution Bin67_No Glutamine_2_1:25 dilution Bin67_No Glutamine_3_1:25 dilution Bin67_No Glutamine_4_1:25 dilution Bin67_ctrl_1_SIM Bin67_ctrl_2_SIM Bin67_ctrl_3_SIM Bin67_ctrl_4_SIM Bin67_No Glucose_1_SIM Bin67_No Glucose_2_SIM Bin67_No Glucose_3_SIM Bin67_No Glucose_4_SIM Bin67_No Glutamine_1_SIM Bin67_No Glutamine_2_SIM Bin67_No Glutamine_3_SIM Bin67_No Glutamine_4_SIM Factors Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:No treatment Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glucose depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Treatment:Glutamine depletion 24h Data File BIN67_CTRL_1_290921_01.D BIN67_CTRL_2_011021_01.D BIN67_CTRL_3_011021_01.D BIN67_CTRL_4_290921_01.D BIN67_NOGLUCOSE_1_011021_01.D BIN67_NOGLUCOSE_2_290921_01.D BIN67_NOGLUCOSE_3_290921_01.D BIN67_NOGLUCOSE_4_011021_01.D BIN67_NOGLUTAMINE_1_290921_01.D BIN67_NOGLUTAMINE_2_011021_01.D BIN67_NOGLUTAMINE_3_290921_01.D BIN67_NOGLUTAMINE_4_011021_01.D BIN67_CTRL_1_290921_03DIL.D BIN67_CTRL_2_011021_03DIL.D BIN67_CTRL_3_011021_03DIL.D BIN67_CTRL_4_290921_03DIL.D BIN67_NOGLUCOSE_1_011021_03DIL.D BIN67_NOGLUCOSE_2_290921_03DIL.D BIN67_NOGLUCOSE_3_290921_03DIL.D BIN67_NOGLUCOSE_4_011021_03DIL.D BIN67_NOGLUTAMINE_1_290921_03DIL.D BIN67_NOGLUTAMINE_2_011021_03DIL.D BIN67_NOGLUTAMINE_3_290921_03DIL.D BIN67_NOGLUTAMINE_4_011021_03DIL.D BIN67_CTRL_1_290921_02SIM.D BIN67_CTRL_2_011021_02SIM.D BIN67_CTRL_3_011021_02SIM.D BIN67_CTRL_4_290921_02SIM.D BIN67_NOGLUCOSE_1_011021_02SIM.D BIN67_NOGLUCOSE_2_290921_02SIM.D BIN67_NOGLUCOSE_3_290921_02SIM.D BIN67_NOGLUCOSE_4_011021_02SIM.D BIN67_NOGLUTAMINE_1_290921_02SIM.D BIN67_NOGLUTAMINE_2_011021_02SIM.D BIN67_NOGLUTAMINE_3_290921_02SIM.D BIN67_NOGLUTAMINE_4_011021_02SIM.D Pyruvic (174,115) 181711.7195 311441.1802 387478.4395 145767.087 359399.6925 194967.3335 42482.433 75552.47013 18897.6195 19920.059 7256.303568 26734.3095 10537.57257 9960.9855 15519.8685 5953.927 11939.1415 8007.1055 2094.1165 4146.575 1775.3215 2360.8805 1190.8895 2502.5955 1060458.988 955082.8202 1409375.617 523047.4564 1155102.285 822993.1309 142746.2663 298133.1995 71737.08668 72233.32746 35229.08214 127362.0065 Carbodiimide (213,255,171) 489453.558 477381.8182 1174905.059 1168320.323 4873500.164 1063630.695 1602013.285 2175606.332 2062925.386 1434970.883 1184516.951 1362846.38 39580.2615 28272.4855 56767.8065 121394.5175 142770.282 41527.3335 63960.115 62659.026 86897.4815 114910.048 48928.333 81365.431 Propylene glycol 2TBDMS (247,189) 1085765.114 1775423.043 4730653.1 1494443.817 4352192.597 2568643.767 3795807.031 5863369.782 3438421.504 4296796.555 1900090.058 4115525.736 104386.374 42089.28 241373.495 58303.1165 150241.2605 117341.2425 170125.152 355958.0325 221548.794 159569.069 117325.4545 193924.7625 7978745.294 5252211.385 14191155.2 5572140.88 11335897.71 9270176.91 10677221.05 16520754.3 11182145.82 11508195.19 8702030.315 13144326.63 Ethanolamine (232,144) 4579.5215 2778.014 9396.731 16420.637 12332.64111 6840.935 12211.43365 10301.19505 17149.68908 11107.36585 9887.07059 11596.67865 245.9745 104.8785 237.6985 356.2775 424.048 295.721 193.446 281.433 632.0945 595.94 469.668 368.305 Lactic (261,233) 4127108.291 3823432.434 3312424.381 2066241.486 559532.302 207762.9355 124937.2075 246222.7745 5675415.888 5267739.337 4109488.315 4257222.188 123810.6475 92857.157 88821.945 46479.4735 16192.3155 8938.127 5543.8825 12098.783 188473.6385 163630.4095 115877.4295 133124.3355 13459903.4 9936112.987 10411638.49 6299431.042 1877649.164 961377.7019 466016.3345 997722.2425 15361476.07 14203886.44 12822754.65 13656280.05 Glycolic Acid (247,189) 4467.1275 3572.2895 7746.0775 5931.9695 24051.5365 6402.72 6074.566 9108.5615 41164.0815 12805.9235 9698.503 20276.671 1443.424 1373.836 1642.222 1871.8185 2576.0575 1483.7035 1449.3635 1458.4105 2897.668 3325.546 1559.8665 2247.3075 31674.47039 15059.3058 34563.90758 21968.66038 93696.89828 28803.12315 22019.66758 35844.35154 171138.1314 51245.8746 53050.01095 111053.3404 2-Hydroxyisobutyric (275,247) 0 0 0 0 0 0 571.105 354.3263631 489.5014185 276.5775 709.2090026 422.6448064 378.5965 528.250349 605.9747774 539.3269056 471.9461281 535.7386517 Alanine (260,232) 319497.394 583311.7275 361236.0415 159183.184 388310.69 250783.1755 151477.692 203241.415 1456385.038 1165375.034 828149.1635 667849.7315 9711.6445 11483.7855 8051.387 4371.444 8470.92 6845.369 3614.076 4721.0275 28451.7805 22159.373 18179.944 14751.1225 1782864.109 1853333.672 1471272.547 624267.7109 1311205.037 1079812.555 539759.7941 784397.2758 4542913.446 3661975.86 3293258.593 2814589.773 2-hydroxybutyrate 331.95 421.82 270.943 251.444 543.9725 277.4305 239.0055 199.588 1362.938 1424.0205 645.478 817.989 86.3105 2998.032826 1617.152502 2122.638368 1226.965603 2518.113108 1239.527961 1043.289114 1619.978031 5546.71512 5082.760497 4324.320834 4869.061087 Glycine (246,218) 614164.684 1046633.771 769969.369 367901.4545 1149888.807 1276070.963 974238.372 1160751.816 3750524.07 3198466.008 2479112.784 2038131.293 17780.042 20485.172 17037.6355 9268.257 43288.2755 28013.868 18390.205 23961.208 96528.011 75649.075 64242.5715 48315.104 3003934.515 3089653.692 2791963.923 1302276.329 3367580.528 4398594.484 2833919.944 3795384.667 10597602.96 8970500.604 8339894.459 7192690.265 Sulfuric acid (269) 2867.2305 904.3265 633.573 866.7055 680.6903038 2019.772254 1109.864367 598.2835 1686.967379 581.1075 1310.147 577.1805 108.5045 91.4655 276.4485 115.646 55.746 213.993 85.932 198.992 145.2235 Hydracrylic (261,219,133) 833.4345 1050.446 1657.3725 1506.789 4016.75 1449.182 1845.459 1833.509 4500.1665 2165.02 1865.2055 2913.463 580.3295 720.188 904.0875 667.3115 927.7555 1044.6685 711.988 525.1555 940.816 938.803 925.244 1194.623 7680.829 5056.769 7462.493482 5595.896 14616.26103 6924.822182 6270.580903 8059.835612 18870.57879 9953.058473 10082.21702 13994.62878 3-hydroxybutyric (233, 275, 159) 1836.876 1894.889 2259.326244 1488.342 4464.76773 1465.532948 1568.4555 2439.624066 3520.641026 4165.539391 2050.673288 2791.0265 241.316 125.643 212.9875 92.1165 11370.64395 6405.700401 10217.112 5404.73881 16252.89437 8007.084251 6596.657991 9957.930436 17550.71217 16228.82511 12366.45369 14627.77787 3-HydroxyIsobutyric (275) 4349.858 3280.259 5487.09 3019.934 9369.195 3834.4295 5409.614 5400.652 9966.451 9234.5135 6948.843 7156.1445 114.0135 114.0355 226.599 155.0925 320.4445 110.396 98.3655 187.255 345.852 401.5895 229.528 349.841 26882.935 13395.51396 23309.90837 12870.65611 35195.85995 20591.45133 19833.46431 23175.86643 42015.40002 38548.17886 36960.04669 38347.92985 3-Hydroxyisobutyric (219) 218.3655 323.121 149.2395 605.6990727 329.937 351.0825 339.5955 836.3425 753.846 483.9095 566.3265 1816.024416 949.1044295 1610.222768 928.2424357 2640.612262 1455.851796 1378.10809 1652.353269 2999.337314 2829.815409 2765.233031 2684.403972 Sarcosine 392.1285 970.299 720.756 486.5813796 867.9631404 469.7495 655.6185 926.754 1113.036 1330.673202 491.058 736.7295 324.46 74.865 465.0545 698.064 0 0 0 0 0 0 0 0 3016.253213 3770.516 2950.325108 1323.385237 4249.656887 2719.399481 1940.315293 2295.614593 6092.735907 4844.437438 4072.856345 3726.286479 Glycerol 2TBDMS #1 2848.3455 329.1925 1066.446 2033.4015 424.8925 456.8835 1356.0555 346.1895 6548.5465 2359.989 6285.8765 2356.7745 7529.392877 767.861 2743.032833 4471.616 930.6051417 975.4849364 2082.624 970.225 11115.5904 3578.3215 13374.1575 5382.6105 Glycerol2TBDMS #2 968.623 238.983 629.644 555.8265 0 362.1085 209.365 2214.44 722.2715 2014.386 693.5705 0 0 1676.325851 254.6540062 1290.60117 2128.893312 1267.489149 487.0851131 1078.792481 919.0414522 3876.483018 1518.78349 3822.299945 2435.366482 ß-alanine 28622.399 50789.1745 33981.4295 16610.827 88322.4745 44607.6475 33711.086 41471.917 56498.755 48363.4975 32279.881 27492.553 1049.0675 1128.248 1204.403 416.262 2079.755 1434.1645 689.4745 1122.8335 1349.2785 1298.9545 1063.5375 678.148 190964.5556 177828.8983 158373.9828 67770.54111 314015.4446 221461.8398 122636.1602 168822.0535 228535.5755 189170.5955 166080.8615 147781.8346 Valine (288) 62968.66 79050.6 77150.345 32593.005 533524.536 236529.922 263110.1505 234450.535 1345668.271 1013956.493 765132.278 655895.6565 2115.3765 1747.598 2218.2235 785.2175 9706.5135 6036.814 4799.446 4680.7665 24714.3425 17866.1575 14066.5385 13791.525 Urea 2TBDMS (231, 273) 457177.3857 432662.232 551164.5013 256847.012 1137113.301 605882.697 816952.0201 691099.4895 884651.38 789574.4325 572917.7604 510456.091 12538.9435 9362.0245 12444.7225 5702.647 19475.7225 12063.25 12635.456 13846.0925 13420.7625 11879.676 9734.3185 12001.766 Glyceraldehyde (261,231,89) 1317.922 791.6355 1491.0175 1238.265 0 0 0 0 1717.182 1291.2415 1132.1585 867.797 0 0 71.666 0 7699.618 3324.9735 7437.243 4477.238012 1790.406961 1161.650349 1081.125707 1290.528324 6277.755149 4956.075163 4506.795756 5159.865108 Cytosine 1TBDMS 0 467.0115 979.6985 1803.974 2740.877394 0 588.2605716 973.7588839 2380.970087 796.8752683 0 1150.5745 388.178 237.435 988.6385 2900.633 1249.7535 75.905 1169.954 386.832 1074.582 1623.469 185.748 2155.394 Leucine (302,274) 391602.884 454432.9545 462518.5635 196717.182 1672826.965 863457.545 1139508.795 917411.2335 3259700.003 2447045.206 1917158.831 1653374.472 10916.6245 8847.574 9237.6875 5297.6845 29417.224 17281.4235 17661.6585 17585.994 75222.068 50091.9555 40440.884 33669.002 2126941.357 1528782.913 1854269.637 818176.7848 5076219.412 3333575.934 3432649.407 3212501.373 9275827.813 7206083.22 6803956.233 5981577.121 N-acetyl-L-alanine (302,200) 11316.374 22913.1355 22869.6155 8551.7375 31517.5085 10165.889 13236.936 16308.0255 12002.7535 15200.53717 6630.612 10413.0285 359.562 415.234 357.0055 92.8275 256.7645 203.5605 177.498 297.677 327.4375 238.049 77.851 127301.5161 94004.48046 115907.1858 48108.50707 149444.4899 69418.06631 64037.46678 81769.73785 78291.68292 74657.10884 57129.68715 68581.78223 Niacinamide (179, 136, 221) 19329.791 9561.506595 30596.511 29793.969 81686.6475 17155.1195 31541.891 34295.436 36638.80106 23599.74975 21769.514 24064.28876 846.5855 128.247 978.1805 563.203 7152.543 210.354 650.8255 516.5405 849.351 276.173 660.4655 843.2595 Isoleucine (302,274) 579783.0165 644631.4283 653088.6785 293401.334 2409415.129 1185508.328 1496357.933 1225568.802 3608368.12 2719692.442 2120779.099 1901701.059 14498.8315 11340.3855 12509.4325 7176.8245 42627.6965 23504.823 24199.0225 22230.828 77877.461 52395.694 43150.2365 37571.219 3056313.918 2119986.957 2574822.884 1152446.463 7148819.949 4484916.331 4490035.26 4266869.049 10458682.96 8157325.77 7625257.379 6949303.09 Maleic (287,329,133) 1359.867912 3266.641 2741.7635 1757.0955 4551.1015 2550.3075 2648.49 3641.403 2372.078 1867.0835 1166.9865 1213.5895 0 0 0 0 0 0 0 0 0 0 0 0 10169.125 12758.866 16149.511 8043.143327 20655.515 14375.877 10848.8945 17237.82919 10206.80366 9498.685205 7460.225401 9751.684687 Threonine 2TBDMS (290, 302,130) 0 564.7705 703.0975 338.6584775 0 0 0 0 0 0 0 0 0 0 0 Succinic (289,331) 55465.048 63643.7595 43322.4205 24528.4215 262301.0625 126170.2005 82775.0585 98547.7145 39777.3625 33626.006 21845.006 23787.65 3796.2825 3624.8185 2887.288 2298.425 6913.3355 4395.9385 3136.0605 3931.911 2483.262 2827.5655 2561.529 2549.4105 360087.1927 254748.7828 210217.1427 107038.7891 979583.1754 601970.2052 329443.8366 426957.3361 173680.0716 147111.3418 116253.3762 135703.5809 Uracil 33675.808 74530.4425 91169.7815 57257.525 144476.048 68970.2685 60738.104 70646.088 82489.622 54175.8865 30682.307 54778.636 5906.095 5654.9085 9877.3355 6844.935 16712.246 4587.7385 4590.13 6671.1255 6872.668 8289.269 5006.219 10296.127 GABA 97882.7015 135628.7855 105139.565 48938.933 644751.8935 276407.1235 207439.8225 222020.04 156727.5518 142818.598 96657.313 86449.6625 3381.7195 2874.24 2517.4135 1655.9975 11478.734 6346.6865 4249.104 5721.269 4173.132 2770.898 2954.895 2401.8925 634143.1181 505529.2126 494517.435 210217.5062 2274967.459 1295881.107 786812.5574 956906.4366 662883.8338 586475.0559 515695.6874 473527.7206 Proline (286,258) 184928.725 717872.59 358649.0835 156070.011 1335727.382 511918.3715 451430.5255 538895.905 1432748.25 1314015.248 724600.4995 824701.606 10053.4435 11918.819 7328.1585 4246.781 24742.3065 13205.028 8810.453 10664.382 31928.66 22981.4015 21455.9035 16539.447 2189062.735 2288058.612 1478613.354 766932.9553 4306143.975 2737128.015 1685150.057 2047497.321 5368520.031 4267176.477 4174206.395 3513907.796 Fumaric (287,329) 121053.905 298996.4075 205669.974 127790.378 735444.4755 187005.11 161084.079 135664.3005 74917.3715 64547.0015 46990.8125 43946.1925 4202.43 5980.036 5509.8745 5461.996 15126.1885 4707.3245 3756.0555 3271.679 2392.089 3664.241 1731.4485 3168.7835 825875.7813 1122335.671 967904.7826 536913.015 2666402.3 923883.3741 648155.1272 631901.4088 328317.988 276916.482 244793.5022 264634.1593 Hypotaurine (280,158) 63289.2775 112247.083 98163.0285 46858.379 383018.6298 106117.147 111559.0725 126931.9355 66447.5335 104887.326 74851.945 51376.3225 1705.8085 2777.828 2702.605 1128.1775 7634.3515 2570.903 2463.9345 2507.499 1486.0345 2007.6175 1916.406 1340.65 Urea 3TBDMS 2710.038 2268.3515 2469.2955 2006.2365 6198.113 3069.896 4186.964 3963.7945 2603.781 2295.383 1348.723 1887.53 89.8945 178.5395 233.442 334.203 246.4955 351.1355 124.0695 183.3915 425.0345 265.0635 201.002 Glycerol 3TBDMS 9285.5855 17122.36 35321.907 13243.706 21043.336 6476.6665 14391.513 17615.033 68374.464 105671.3285 43298.415 69056.8705 1146.3145 475.711 1224.964 585.9845 744.365 155.994 417.501 475.7595 2361.691 2252.2225 2407.637 1904.161 176610.1804 78701.57829 211822.0762 92020.57302 104372.4229 49770.05446 83245.93227 100611.8313 489103.3485 526873.1724 437792.4245 469783.988 Oxaloacetic (332,374) 82.804 466.1045 390.7375 792.4675 140.017 1154.074296 2135.988963 1390.936261 345.115 614.711734 5339.984118 454.4807313 1181.29681 0 0 0 0 Taurine 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 0 0 0 0 0 0 0 0 0 0 0 Cytosine 2TBDMS 6190.0755 7155.1665 11148.039 10395.992 32605.8165 8083.112153 10468.496 11006.0234 13827.579 8608.6755 6276.4885 8495.2785 1430.31 651.97 1952.373 6150.781 4332.2275 370.2555 1923.5035 895.26 2232.2265 5457.8275 689.374 3001.2185 Pyroglutamic (300,272) 1515403.489 2132894.311 1524370.872 724726.3173 3110305.409 2197704.214 1359975.251 1859728.314 238743.6405 207612.5285 129557.5025 151692.7985 42136.2925 45830.8295 36176.7755 24719.9615 177171.5975 48312.9545 25308.334 37476.2545 10022.9805 12160.9635 6065.656 11182.7845 7497480.626 6880185.447 6183586.467 2925258.233 9492519.336 8601632.412 4706427.42 6914050.885 1125042.199 887780.2902 745906.2104 850106.5639 Creatinine (284,341) 30112.17596 0 3458.744521 11491.15318 286997.0168 97508.34179 2940.35725 397867.1363 24130.25636 476034.0645 17739.21797 89.273 L-Hydroxyproline 2TBDMS (302,274) 42616.89439 7004.140827 6670.9686 10058.007 4203.621996 19536.60921 17560.2459 3750.567306 159796.746 14326.20557 107743.2628 15268.58411 0 0 0 94.456 0 0 0 0 0 0 0 74204.43834 6522.567 10096.80771 15308.65054 6869.275589 13874.79488 16061.489 4997.128407 124214.74 15548.72994 115960.736 26808.00515 Methionine (320,292) 84547.659 102939.126 91781.724 42629.864 360560.571 173389.161 212502.272 173415.4605 597070.7645 614145.8555 446530.741 272006.187 2454.55 1990.732 2528.4995 954.611 6307.1165 4069.1165 3780.204 3463.8545 10582.4665 10607.617 9040.344 6006.218 532668.3176 419363.322 465671.2791 196510.4381 1423866.571 853905.4659 834099.6004 797800.128 2262396.224 2314862.666 2109961.101 1361533.098 Serine (390,362) 55864.2605 81977.208 91469.9015 46596.4875 162988.3665 106932.152 77857.981 108516.1235 1501841.492 1260617.334 866308.049 801495.697 2052.8795 1988.8565 2866.6655 1436.9575 4386.863 2910.4515 1981.3065 3040.8075 26082.1935 20943.4525 15629.1965 14097.181 377865.6504 340796.1883 462092.7348 218162.6725 656421.0525 570078.721 334513.0362 516610.7601 4604259.626 3977307.149 3460811.526 3215424.671 2-ketoglutarate (346,258) 28515.919 17404.266 20108.5835 4986.0985 3847.366 7892.794 4398.5175 4556.953 433.0165 430.625 735.0775 454.685 852.5145 249.463 486.029 101.3035 206282.7568 73311.01782 105193.5682 24543.59674 18423.0905 43120.49016 18940.66757 22873.38646 2504.724 2334.784 3009.742151 2300.7905 Threonine 3TBDMS (404,376) 221393.1485 359897.623 255514.3625 106604.194 509186.923 403911.568 306229.8395 375137.0595 1987544.102 1721224.856 1322019.748 1155981.482 5172.7915 6272.4125 4785.8935 2394.7625 8244.6065 7244.6985 4629.2375 6336.7665 42559.4145 32873.1615 25667.737 20796.087 1196225.464 1219627.434 1047209.058 466113.0203 1693205.936 1631813.753 1057327.972 1404768.563 5481883.789 4760924.625 4344525.356 3833258.006 Myristic-D27 (ISTD) 730978.031 730106.313 931367.66 871570.845 973140.1573 731868.6146 1002774.681 834424.361 984451.3844 954724.0325 834001.691 912699.381 21289.356 14057.205 21721.571 18976.2075 19117.773 17514.289 18674.4955 18208.1005 21249.498 20089.146 19940.037 21299.883 2973601.252 1920414.215 2851581.355 2510311.54 2586628.955 2509730.556 2569004.852 2511650.987 2717921.582 2596823.183 2891822.413 3071932.319 Phenylalanine (336,308) 48681.9715 54552.1835 62048.253 28833.851 276944.718 121095.045 179562.219 136456.7805 1025979.403 777315.524 547838.8715 507223.7635 1770.318 1123.436 1638.446 883.6035 4618.1285 2947.183 3062.698 3127.2725 16976.4735 12441.4785 9831.669 9480.96 315286.9871 221413.2888 305613.0675 136653.4873 1078578.823 597807.4597 680233.3154 631745.9633 3583741.229 2790512.369 2451162.573 2285015.675 Homoserine (404,446,376,302) 487.9045 1468.3315 673.452 288.2545 2740.045 1618.8105 1367.989 1409.4465 6013.1495 4990.0345 3514.881 3096.778 72.648 Myristic (285,129,327) 94997.77724 53223.7715 120015.851 144386.6335 152517.1139 73171.9065 143395.1513 123672.6163 133314.2763 96334.1855 97389.09222 119099.4599 22942.301 19751.694 23979.429 24595.709 27129.403 21605.4545 22957.8405 24311.102 23700.882 20742.1255 22980.6905 25113.8465 N-acetyl aspartic 2TBDMS 457570.4515 139308.7547 150059.3925 127139.148 365051.8992 359087.9335 211674.3097 181633.7243 394768.3026 149207.1958 237965.9137 130578.1313 6268.3365 3927.172862 4088.4645 2445.605 9801.053 9228.0085 3995.3905 4072.3405 5761.2625 3684.312 3686.9665 3746.974 1259583.602 509466.7152 588859.209 373679.5707 1178344.445 1169797.302 569179.6525 658504.546 1032443.417 498310.0304 691739.3979 471411.879 Malic (419,287) 288710.989 408870.1505 273020.177 113546.065 166997.6045 275729.1945 131654.6405 206383.0875 17668.3845 13943.9125 9667.213 9214.546 6281.6175 6583.673 5590.7185 2384.89 4132.5705 5574.393 2236.275 4221.77 418.232 536.965 143.645 428.185 1590860.44 1502232.63 1216178.331 518249.9878 660292.2835 1315949.054 525165.9448 938610.018 81460.66906 63430.94433 50480.92415 53477.21776 Aspartic (418,390) 675230.116 1088016.401 758901.9895 364290.0995 2865793.652 3569633.737 2909296.496 3491727.662 36135.376 31066.512 16402.8805 19512.04 12960.361 16230.2045 12124.1705 6694.245 87515.65 103672.4315 54390.908 81817.4285 1355.686 1533.6185 628.5835 1070.9155 3178577.705 3395094.794 2901846.361 1471952.067 7826318.054 10490464.7 7783616.061 9809859.952 164515.8843 138234.2654 99246.671 118481.0331 Hydroxyproline 3TBDMS (416,388) 85170.145 461475.138 267553.7465 73826.039 769556.8275 292741.0645 200808.795 368121.387 764761.2665 887478.1975 357106.002 548692.5765 6016.37 7433.62 5681.3265 2487.067 11853.9835 6952.4065 4619.0725 6912.1705 19835.566 13843.5255 12297.0165 10554.97 1310866.63 1742959.391 1265771.291 505928.2268 2722119.565 1765441.073 1025347.679 1593421.64 3679496.226 3080697.441 2801512.923 2569155.287 Cysteine (406,378) 19396.6925 39881.368 23701.7915 12739.859 47807.194 106347.899 29341.1465 33733.8765 15937.812 29037.346 25661.5985 16458.0205 675.69 1166.2505 520.2365 153.7915 1165.4345 2418.4925 709.2215 771.5445 284.375 594.268 700.243 498.2775 147023.2675 171132.5656 127008.6295 60043.4772 209493.7496 571838.1495 133906.7605 169244.3471 72660.1605 130998.3509 150132.5166 95382.16592 2-hydroxyglutaric (433,245) 2927.825 4376.981 3522.96 1244.148 5282.343175 3081.240117 2256.7065 2992.889 5079.535865 4279.2835 2705.071936 2178.473777 165.1545 74.597 19472.62736 17487.16486 17141.87956 7410.771464 22735.33939 17117.94513 10005.00241 14144.46293 26088.88663 24641.35941 15097.90924 14074.8111 Phosphoenolpyruvic (453,495) 986.8585 2233.1935 1004.246 989.6415 100.6515 573.5755 659.5485 1239.6 669.3815 7313.597422 10927.664 6274.2245 5593.7425 369.8431272 1347.802044 2583.4215 330.27208 3887.544973 4496.9395 4423.294027 1897.069261 Hypoxanthine 247.8275 205.442 521.2805 210.0005 163.401 1584.442 1246.7945 5596.0435 2762.0875 1779.2175 265.7715 98.952 Glutamic (432,330) 7736317.814 9877529.068 8180811.725 5540388.247 9153239.779 8658987.32 7372509.387 8175801.523 2457847.255 1967808.875 1426442.245 1276026.265 308954.8005 397797.19 281271.7695 101007.494 461157.095 425827.96 176016.207 296416.2115 34461.2775 27676.7545 20967.7255 18770.701 23400643.9 23259804.3 22252833.73 14676136.63 22624702.45 23916372.37 17771514.03 22201295.73 7132219.71 5838930.604 5284665.306 4772195.072 Ornithine (474,417) 5236.0725 4221.472 5739.439261 4061.733 18630.913 8205.527455 11723.7875 8727.399105 37966.8815 15219.176 18988.091 13093.713 398.3135 145.5495 388.211 86.3155 142.6205 271.2595 19261.77606 10993.24015 20256.14383 13345.76943 50800.662 26355.76461 32897.831 30881.75185 93107.02441 43959.7317 54707.24225 47768.72153 Asparagine (417,302) 140470.45 285332.111 210091.311 122854.257 142895.758 159515.2834 153977.1431 153822.5184 1033234.305 973054.3437 360164.91 420908.523 3358.0975 4518.1235 4189.9515 2177.1215 3565.726 2853.785 2749.012 2903.3335 15223.1375 13497.942 6858.471 7229.963 1000845.72 1118540.23 984916.9874 568704.3477 540960.3811 816861.8738 626605.9228 720480.5483 3635313.489 3227859.728 1887131.485 1938859.787 Palmitic 1363371.981 892252.7911 1947450.474 2597669.714 2380870.34 1119551.635 2082300.79 1885089.57 1975238.688 1610876.524 1451659.617 1966281.169 332081.728 271604.235 376883.3425 398159.4825 392257.2045 322139.2555 341219.671 378722.002 365103.731 320452.989 319635.0205 345383.448 N-acetylAspartic 3TBDMS 429769.0036 1283144.947 859167.4945 225905.1093 2194634.428 1328112.543 744016.7668 1157161.724 655364.9269 754539.4535 298880.8187 397977.6018 9810.5395 13066.6875 10610.1405 3687.165 22441.363 14216.342 8600.2755 13727.5785 10458.428 9703.715 6521.183 6255.6515 Adenine 2TBDMS 5830.3895 7487.0035 18334.624 27942.676 66552.64957 15057.5695 13550.988 23447.954 16599.4685 6584.5065 7001.2175 14424.5965 347.7915 502.6725 953.166 1270.542 5540.5475 815.2835 678.74 1251.567 650.5945 738.8395 406.1495 1102.437 Glyceraldehyde-3P (484,457,425) 32597.3085 95721.424 45097.954 13449.676 2120.261 176.257 307.1625 14606.226 42849.968 15039.897 8923.6915 745.2095 1209.784 683.1475 87.9645 326.19 835.2415 404.0295 63.244 269317.7529 439245.3163 270809.9696 79067.21809 12160.53855 1597.61 537.7064379 2073.557976 77112.79705 211764.5662 104894.4556 65238.0504 Homocysteine (420,392) 525.038 890.741 343.669 151.7795 762.325 1367.739049 448.9441194 370.9419138 1434.545 925.648 457.584 814.3035 84.686 3086.859077 3464.871247 2113.414094 988.9652 2750.244833 8834.914571 2132.488487 2900.25902 7455.428504 3882.175145 3066.554181 3902.0565 DHAP 1/2 (484,452,383) 45951.903 101710.0715 81995.2055 61024.102 15216.0475 1217.442 487.0145 805.2235 163765.2365 197884.8985 142298.338 229510.2505 1185.916 1759.4815 1777.303 1087.1865 143.5455 3334.982 3137.5125 2745.7715 3743.291 414003.7321 508434.3638 497964.888 359307.5244 83948.00112 7232.645 1972.436167 5307.4525 876751.9034 986827.9575 947914.4169 1487371.571 DHAP 2/2 (484,452,383) 32860.872 75277.1495 57230.8215 45825.868 11037.50738 493.9925 224.71 472.9815 123665.0395 147994.5805 103034.672 174258.41 872.086 952.4585 1087.049 842.2985 2042.9295 2384.606 1976.664 3281.315 303855.9805 381345.0893 372703.7353 271402.4488 58316.94399 4700.677841 1041.513398 3260.159348 651045.1961 744178.9301 711523.731 1144402.334 Aminoadipic 3TBDMS 2042.185 3476.136 2573.5165 1383.4065 4705.2885 2857.6535 1879.496 2829.7475 1995.5725 1788.2375 1098.9855 758.1565 13718.54659 13653.53028 12355.35968 5495.569952 19217.43148 14904.85441 8544.119033 12567.58459 8024.369665 6283.463 5306.84537 4740.087328 Lysine (431,488) 897.72 1640.9845 1778.047 1183.4375 8980.0365 2991.1175 4621.754 4659.7805 17470.8035 12330.185 8869.432 9208.043 144.9285 75.516 395.773 172.2675 139.802 211.374 6787.659381 5279.256 8202.0405 4407.2785 35052.70113 15646.519 17868.33038 20990.58954 72609.75356 47639.45033 46188.90158 44967.61479 Cis-aconitic (459,327) 10464.25884 11278.627 11405.19337 6330.109 4272.6275 2584.1825 2254.3985 4566.6475 3430.501 3652.141894 2579.341 1965.7525 126.4005 270.288 159.2645 69409.76156 49412.97261 68060.95571 30056.59978 20971.798 16336.507 11403.51529 21464.72084 16462.79545 16969.83821 13049.95873 12435.22089 Glutamine (431,329) 1304602.248 1872355.264 1718762.367 811499.6331 603680.3467 344589.47 324052.18 497445.0386 3160.995897 2114.737421 2146.773688 1448.196403 16739.1875 16790.896 19208.56 7975.2935 7986.412 4266.507 3466.0735 5648.1165 105.5615 86.6585 6193503.624 5809713.609 6033118.334 3105243.71 2219463.345 1698159.242 1251857.86 2098891.029 26585.12091 23395.76409 20978.72682 21547.84375 Unknown A (460,358) 496974.0491 1416435.265 1014861.094 200687.7165 1691424.862 441098.4535 416997.131 827538.429 2772684.192 3259370.17 1002257.148 1436061.839 16434.3675 20356.194 16374.0735 6542.502 28106.679 17782.2895 10061.832 14968.865 52300.475 45711.001 30652.0005 26589.997 4275361.082 5006876.09 4305495.701 1271915.868 6446147.266 3530246.087 2393372.946 3686785.4 10745957.58 10356368.77 7388408.837 7327743.182 Stearic 341,129,383 1213512.101 984381.5928 1729385.546 2089758.095 1954626.728 1125979.219 1811887.845 1770814.552 2096136.93 1741104.991 1596949.632 2143593.763 544082.801 502652.451 608558.7275 618027.444 608547.2957 546546.031 566608.9125 601952.1775 643569.2385 575149.7024 584806.1715 631654.5775 2P-Glycerol 10166.9735 10653.986 23664.0152 28925.65 30246.7255 6201.8465 14080.4675 14738.044 88940.9765 78343.85 40981.3845 47325.1745 249.7415 328.1895 441.315 280.353 822.598 147.5915 242.262 223.794 1734.6245 1396.371 1044.571 1281.0825 97187.54349 62717.9754 151801.3616 175583.4615 165508.7786 48783.80661 85009.60791 94403.492 554754.172 420697.7105 349767.622 360929.863 3P-glycerol 29018.7945 33890.78 66854.655 77093.453 111412.3345 19788.9595 40173.793 42981.0945 595625.3226 419410.1885 290726.594 258788.175 1087.444 759.8665 1361.8895 1106.3465 1809.74 546.894 676.968 1249.2535 6653.6125 5045.281 4046.231 3728.9825 282787.823 187038.75 432867.6487 418012.2048 496703.8696 134535.2758 213828.4045 250029.1438 2745603.498 1893809.84 1812944.167 1617813.823 2-phosphoglycerate (585,383) 96.1 205.8585 137.8085 452.0953636 84.684 97.3245 1285.7625 1168.987462 1273.033795 2846.615 0 0 808.933258 0 328.3044168 516.8016837 1006.03022 748.1047067 Histidine (440,338) 9268.712728 12139.11629 17261.81431 7634.797208 36839.309 7232.9235 12068.2795 13142.7825 120022.2035 92498.70428 66768.3625 75314.03416 327.3335 569.904 1449.4325 1347.7235 1004.064 277.473 58636.1155 50641.26551 87021.11837 39032.217 157303.56 44597.48404 55286.24117 65560.818 502434.203 387517.8676 365560.1871 376459.1602 Histidine (338) 5530.8075 8842.287766 10815.86743 6718.2735 23274.081 5468.064883 8986.798478 9095.648865 62524.44624 51116.7456 34846.6635 37897.88918 253.758 468.017 91.4655 942.8015 770.76 226.949 599.904 27562.94362 23690.62163 41528.18049 18592.496 76596.113 21446.8965 27240.2755 31138.6325 207543.8095 158184.6055 147526.134 155211.316 Xanthine 3TBDMS 6667.5945 8514.192 9281.052 4723.9595 8958.7615 10916.69 8959.268 8959.639 14333.237 12216.8035 7051.5985 8559.6735 303.831 185.9235 144.0075 85.932 313.3205 131.919 124.6665 49948.26204 34293.503 51077.88777 22574.735 41814.00917 59464.89381 36234.01853 46740.07542 67121.99595 56210.22698 38639.57737 50183.2435 Citric (459,431) 486542.6763 860084.4095 520472.802 232059.825 54764.5195 94571.698 45087.443 76261.18 54026.666 48071.5215 30092.6365 33030.511 8416.794 9908.2905 7728.5005 3493.643 1054.25 2143.105 930.3615 1927.271 1278.276 1235.9545 765.8415 793.5885 2628697.969 2942380.837 2315234.51 1064343.102 264266.4501 553433.4762 217305.8239 404965.6476 285935.8 235954.2509 181445.7911 193576.3998 3-phosphoglycerate (585,383) 654.3365 1462.0775 862.4125 236.429 74.919 346.5725 1274.234 920.528 369.079 471.867 3974.767697 5294.137439 3684.218198 1737.09715 0 326.8900676 1455.425224 0 5201.039984 3059.733918 2349.86749 2509.972887 Isocitric (459,431) 2448.161736 5113.2265 3693.7845 1605.5495 0 715.3285 150.108 0 0 621.7845 0 0 18678.909 23710.33706 18883.523 8145.539848 3166.929365 0 0 2863.46287 2146.1965 1507.011 1215.927 Tyrosine (466,302) 87903.6545 100665.5055 108779.815 47454.5795 407176.0595 202522.2595 231923.9935 211097.642 1149864.526 921674.8965 729480.206 678000.9635 2082.0755 1480.9025 1998.308 1102.9355 5240.524 3106.4095 3106.7335 3361.122 16233.94 11645.881 9120.9135 9381.1495 515450.4012 388359.3343 507618.3105 215002.5169 1391397.224 896719.5591 821150.5549 841415.4852 3643745.297 2950964.143 2778907.182 2619474.476 Phosphoserine (584,482) 1417.7955 1158.5885 5517.9385 6322.55 7219.274 1708.3425 4683.944 5175.55 5883.5895 3336.095 3356.0425 3974.0125 13801.7645 4826.183118 24761.2965 25610.2395 31907.389 10212.6278 20861.23953 23195.553 24775.94 12864.35333 18463.86731 21656.7686 Glucose 1 (608,315,273) 3698.35425 3498.255863 4681.020471 1718.040961 1116.7415 269.391 494.7165 428.9945 6137.685 5256.765477 1836.402306 2249.633468 Pantothenic 3TBDMS (504,546,375) 46711.438 34638.3075 71581.15702 25878.3415 112033.8245 28971.4425 40895.809 46765.4925 58305.1785 50550.8865 35903.8765 38547.772 1127.336 628.4875 1229.146 442.289 2180.4945 753.5655 686.5465 952.4895 643.054 508.96 587.176 437.569 Glucose 2 (608,344,202) 19020.39247 9409.624375 17842.66 4648.45738 0 0 0 0 22040.05459 15673.8195 15495.2345 10120.69362 1322.6205 224.1915 908.435318 274.859 898.8115 1090.1115 669.6465 570.531 Tryptophan 2TBDMS (302,375,130) See note See note See note See note See note See note 5861.156596 See note 13980.17616 10560.04386 4920.84968 5231.656226 2539.642 1131.144 231.5115 731.422 123.7555 1326.0265 1065.766 1888.066 1762.273 See note See note See note See note See note See note 15589.83181 See note 69279.76208 48678.38143 34123.58981 28737.54607 Glucose 3 (608,375,344) 126697.7334 97001.17055 134535.6513 40369.78934 5266.204479 1354.388682 1175.655905 1747.994981 126186.2635 115418.555 84205.01934 79012.78949 1287.6115 753.9365 940.902 237.043 930.0115 1039.3335 688.334 484.7935 Glucose 4 (608,301,273) 6515.574833 11028.06294 13684.9328 3698.002463 5900.423059 1832.777 1683.388 2341.575 17557.70238 15319.38325 9131.057727 10248.61506 Ascorbic acid (575,531,443) Uric acid (576,395,511) 0 0 0 0 0 0 0 0 0 0 0 0 Tryptophan 3TBDMS (244) 215239.5787 242894.0048 329125.806 186312.2695 1109407.638 533361.5462 765025.4807 699828.7948 2577203.774 2454758.568 1572187.694 1506123.917 6670.969 5028.8175 7816.4255 4532.806 22777.8815 13382.0665 14880.9345 16559.4845 53388.4635 44418.5115 37311.1625 34296.531 919201.203 683616.4338 1046232.82 555604.9947 2847578.714 1771469.541 2016144.347 2005287.028 6705403.023 6161109.395 4982420.409 4809815.163 Cholesterol 0TBDMS (386,275) 779196.6198 37927.34343 277213.226 506504.8273 72891.66344 241656.2339 499231.9125 166339.9543 644786.8458 99142.072 593108.0303 228825.5279 0 640.5 492.9289333 0 0 384.7885 381.724 0 Unknown 1 (702,570) 91646.778 310861.0324 55795.8895 24784.538 52871.17541 200156.3129 54639.0784 48665.26321 34263.08333 57999.10177 16882.32736 20366.98027 4044.741 3280.256 2452.554756 891.391 2626.4 4271.8675 2289.1715 1926.1465 2969.8725 2385.6465 1973.8475 1567.2545 Unknown 2 (720,570) 55854.028 167978.3519 35201.7305 14683.7888 32161.44596 117547.3055 33598.74484 31465.194 22182.78901 33093.3227 11682.56847 13239.4639 2477.3495 1427.5085 1221.922242 571.3565 1740.105 2292.302 1109.7525 1328.781 1959.985 1120.769 1368.896 885.264 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Data File Pyruvic (174,115) Carbodiimide (213,255,171) Propylene glycol 2TBDMS (247,189) Ethanolamine (232,144) Lactic (261,233) Glycolic Acid (247,189) 2-Hydroxyisobutyric (275,247) Alanine (260,232) 2-hydroxybutyrate Glycine (246,218) Sulfuric acid (269) Hydracrylic (261,219,133) 3-hydroxybutyric (233, 275, 159) 3-HydroxyIsobutyric (275) 3-Hydroxyisobutyric (219) Sarcosine Glycerol 2TBDMS #1 Glycerol2TBDMS #2 ß-alanine Valine (288) Urea 2TBDMS (231, 273) Glyceraldehyde (261,231,89) Cytosine 1TBDMS Leucine (302,274) N-acetyl-L-alanine (302,200) Niacinamide (179, 136, 221) Isoleucine (302,274) Maleic (287,329,133) Threonine 2TBDMS (290, 302,130) Succinic (289,331) Uracil GABA Proline (286,258) Fumaric (287,329) Hypotaurine (280,158) Urea 3TBDMS Glycerol 3TBDMS Oxaloacetic (332,374) Taurine Cytosine 2TBDMS Pyroglutamic (300,272) Creatinine (284,341) L-Hydroxyproline 2TBDMS (302,274) Methionine (320,292) Serine (390,362) 2-ketoglutarate (346,258) Threonine 3TBDMS (404,376) Myristic-D27 (ISTD) Phenylalanine (336,308) Homoserine (404,446,376,302) Myristic (285,129,327) N-acetyl aspartic 2TBDMS Malic (419,287) Aspartic (418,390) Hydroxyproline 3TBDMS (416,388) Cysteine (406,378) 2-hydroxyglutaric (433,245) Phosphoenolpyruvic (453,495) Hypoxanthine Glutamic (432,330) Ornithine (474,417) Asparagine (417,302) Palmitic N-acetylAspartic 3TBDMS Adenine 2TBDMS Glyceraldehyde-3P (484,457,425) Homocysteine (420,392) DHAP 1/2 (484,452,383) DHAP 2/2 (484,452,383) Aminoadipic 3TBDMS Lysine (431,488) Cis-aconitic (459,327) Glutamine (431,329) Unknown A (460,358) Stearic 341,129,383 2P-Glycerol 3P-glycerol 2-phosphoglycerate (585,383) Histidine (440,338) Histidine (338) Xanthine 3TBDMS Citric (459,431) 3-phosphoglycerate (585,383) Isocitric (459,431) Tyrosine (466,302) Phosphoserine (584,482) Glucose 1 (608,315,273) Pantothenic 3TBDMS (504,546,375) Glucose 2 (608,344,202) Tryptophan 2TBDMS (302,375,130) Glucose 3 (608,375,344) Glucose 4 (608,301,273) Ascorbic acid (575,531,443) Uric acid (576,395,511) Tryptophan 3TBDMS (244) Cholesterol 0TBDMS (386,275) Unknown 1 (702,570) Unknown 2 (720,570) METABOLITES_END #END