#METABOLOMICS WORKBENCH prats1988_20201108_113553 DATATRACK_ID:2233 STUDY_ID:ST001610 ANALYSIS_ID:AN002644 PROJECT_ID:PR001035 VERSION 1 CREATED_ON November 30, 2020, 1:16 pm #PROJECT PR:PROJECT_TITLE Untargeted metabolomics analysis of A549 cancer cells treated in vitro and in PR:PROJECT_TITLE vivo by control (DMSO) or DRB18 PR:PROJECT_TYPE Untargeted quantitative metabolomics analysis PR:PROJECT_SUMMARY DR18, a novel anticancer compound was used to A549 lung cancer cells in vitro PR:PROJECT_SUMMARY and A549 cell line derived xenograft tumors in vivo in nude mice. The untargeted PR:PROJECT_SUMMARY metabolomics data was generated from these studies. PR:INSTITUTE Ohio University PR:DEPARTMENT Biological Sciences PR:LABORATORY Dr. Xiaozhuo Chen, Edison biotechnology Institute PR:LAST_NAME Shriwas PR:FIRST_NAME Pratik PR:ADDRESS 172 Water Tower, Building 25, The Ridges, Konnekar Research Centerm Athens Ohio PR:ADDRESS - 45701, USA PR:EMAIL ps774614@ohio.edu PR:PHONE 740-603-3801 PR:CONTRIBUTORS Campus Chemical Instrument Center, Ohio State University #STUDY ST:STUDY_TITLE Control (DMSO 0.1%; v/v) and 10 µM DRB18 treated A549 lung cancer cells in ST:STUDY_TITLE vitro for 48 hours ST:STUDY_TYPE Anticancer compound treatment experiment ST:STUDY_SUMMARY Control (DMSO 0.1%; v/v) and 10 µM DRB18 were used to treated 5 million A549 ST:STUDY_SUMMARY lung cancer cells in vitro for 48 hours. The untargeted metabolomics analysis ST:STUDY_SUMMARY was performed on the cell lysates. The main objective of the study was to ST:STUDY_SUMMARY determine changes in metabolite abundances in lung cancer after treatment with ST:STUDY_SUMMARY DRB18, an inhibitor of glucose transporter proteins. ST:INSTITUTE Ohio University ST:DEPARTMENT Biological Sciences ST:LABORATORY Dr. Xiaozhuo Chen, Edison biotechnology Institute ST:LAST_NAME Shriwas ST:FIRST_NAME Pratik ST:ADDRESS 172 Water Tower, Building 25, The Ridges, Konnekar Research Centerm Athens Ohio ST:ADDRESS - 45701, USA ST:EMAIL ps774614@ohio.edu ST:PHONE 740-603-3801 ST:NUM_GROUPS 2 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_STRAIN_DETAILS Human Lung epithelial A549 cancer cells #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 - Controlinvitro_1 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep1.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_2 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep1.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_3 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep1.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_4 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_5 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_6 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_7 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_8 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - Controlinvitro_9 Treatment:Control RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_1 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep1.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_2 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep1.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_3 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep1.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_4 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_5 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_6 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_7 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_8 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw SUBJECT_SAMPLE_FACTORS - DRB18invitro_9 Treatment:DRB18 RAW_FILE_NAME=DMSOvsDRB18invitrorep23.raw #COLLECTION CO:COLLECTION_SUMMARY A549 lung cancer cells were treated with control or DRB18 and then collected CO:COLLECTION_SUMMARY according to sample preparation protocol. CO:SAMPLE_TYPE Lung CO:COLLECTION_METHOD Ice cold methanol (80%) using cell scrappers CO:COLLECTION_LOCATION 150mm dish CO:COLLECTION_FREQUENCY Once CO:COLLECTION_DURATION 1-2 sec CO:VOLUMEORAMOUNT_COLLECTED 1 ml CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Polypropylene 1.5 ml tubes CO:STORAGE_VIALS Polypropylene 1.5 ml CO:TISSUE_CELL_QUANTITY_TAKEN 5 million #TREATMENT TR:TREATMENT_SUMMARY 5 million A549 cells were treated with or without DRB18 (n=3) for 48 hours. TR:TREATMENT Anticancer compound in vitro TR:TREATMENT_DOSEVOLUME 10 ml DMEM media containing appropriate compounds TR:TREATMENT_VEHICLE DMSO TR:CELL_STORAGE 37C; 5% CO2 incubator TR:CELL_GROWTH_CONTAINER 150 mm Dish tissue culture treated TR:CELL_MEDIA DMEM (10% FBS; 1% Pen/Strep) TR:CELL_HARVESTING after 48 hours TR:CELL_PCT_CONFLUENCE 80% TR:CELL_MEDIA_LASTCHANGED NA TR:TREATMENT_COMPOUND Control (DMSO; 0.1% v/v) and DRB18 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 5 × 106 A549 cells were treated with or without DRB18 for 48 hours. After SP:SAMPLEPREP_SUMMARY treatment, cells were washed twice with deionized water and polar metabolites SP:SAMPLEPREP_SUMMARY were then extracted with cryogenically cold 80% methanol/water mixture. LC-MS SP:SAMPLEPREP_SUMMARY grade water, methanol, and acetonitrile (Fischer Scientific, PA, USA) were used. SP:SAMPLEPREP_SUMMARY Methanol-extracted samples were then sonicated in cycles of sonication phase and SP:SAMPLEPREP_SUMMARY rest phase for 10 minutes (5 second sonication phase and 10 seconds halt). The SP:SAMPLEPREP_SUMMARY samples were then centrifuged at 13,000 rpm for 10 minutes and supernatant was SP:SAMPLEPREP_SUMMARY then collected. Supernatants collected from in vitro and in vivo extraction were SP:SAMPLEPREP_SUMMARY then lyophilized. Briefly, the supernatant was then lyophilized by using a speed SP:SAMPLEPREP_SUMMARY vaccum evaporator. The samples were then dissolved into a mixture of SP:SAMPLEPREP_SUMMARY acetonitrile/water (1:1; v/v). SP:PROCESSING_METHOD Quenching SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD Quenching with Ice cold methanol SP:EXTRACT_ENRICHMENT Speed vaccum evaporator SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Acetonitrile/waster (1:1) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The entire LC/MS-MS experiment was performed in the Campus Chemical CH:CHROMATOGRAPHY_SUMMARY Instrumentation Center’s Mass Spectrometry and Proteomics facility at The Ohio CH:CHROMATOGRAPHY_SUMMARY State University. Lyophilized samples were dissolved in equal amounts of LC-MS CH:CHROMATOGRAPHY_SUMMARY grade water and acetonitrile and run with LC/MS-MS analysis, using an untargeted CH:CHROMATOGRAPHY_SUMMARY metabolomics approach by utilizing Agilent Q-TOF 6545 mass spectrometer CH:CHROMATOGRAPHY_SUMMARY connected to an Agilent 1290 UHPLC system with a Poroshell 120 SB-C18 (2 x 100 CH:CHROMATOGRAPHY_SUMMARY mm, 2.7 µm particle size) column. The LC gradient consisted of solvent A, H2O CH:CHROMATOGRAPHY_SUMMARY with 0.1 % Formic acid, and solvent B, 100 % acetonitrile at a 200 µL/min flow CH:CHROMATOGRAPHY_SUMMARY rate with an initial 2 % solvent B with a linear ramp to 95 % B at 15 min, CH:CHROMATOGRAPHY_SUMMARY holding at 95% B for 1 minutes, and back to 2 % B from 16 min and equilibration CH:CHROMATOGRAPHY_SUMMARY of 2 % B until min 32. A 5 µL volume sample was injected for each run and the CH:CHROMATOGRAPHY_SUMMARY top 5 ions were selected for data-dependent analysis with a 15 second exclusion CH:CHROMATOGRAPHY_SUMMARY window. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Poroshell 120 SB-C18 (2.1 x 100 mm x 2.7 µm) CH:FLOW_GRADIENT an initial 2 % solvent B with a linear ramp to 95 % B at 15 min, holding at 95% CH:FLOW_GRADIENT B for 1 minutes, and back to 2 % B from 16 min and equilibration of 2 % B until CH:FLOW_GRADIENT min 32. CH:FLOW_RATE 200 µL/min CH:COLUMN_TEMPERATURE 40 CH:SOLVENT_A H2O with 0.1 % Formic acid CH:SOLVENT_B 100 % acetonitrile CH:COLUMN_PRESSURE 800 bar CH:SAMPLE_INJECTION 5 µL CH:CAPILLARY_VOLTAGE 500 V #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Campus Chemical Instrumentation Center (CCIC) Ohio State University #MS MS:INSTRUMENT_NAME Agilent 6545 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Masshunter software was used to collect the raw data #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized abundances MS_METABOLITE_DATA_START Samples Controlinvitro_1 Controlinvitro_2 Controlinvitro_3 Controlinvitro_4 Controlinvitro_5 Controlinvitro_6 Controlinvitro_7 Controlinvitro_8 Controlinvitro_9 DRB18invitro_1 DRB18invitro_2 DRB18invitro_3 DRB18invitro_4 DRB18invitro_5 DRB18invitro_6 DRB18invitro_7 DRB18invitro_8 DRB18invitro_9 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:Control Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 Treatment:DRB18 D-glucose 12417.73304 14138.11211 11228.2942 10280.37443 10426.86199 9252.155564 Glucose-6-Phosphate 8657.625437 10388.4822 8463.503328 6597.913228 7736.565172 7909.671149 7418.685785 6297.351619 7874.360042 5265.013343 4389.518473 4196.690784 Dihydroxyacetone phosphate 10625.65035 7970.18891 9136.651377 9433.433971 8132.788333 8667.445616 7227.821624 5954.832933 6571.964593 6613.509549 8308.711205 7700.44973 Pyruvic acid 94904.07496 70142.2816 82976.77652 62171.34223 54761.86489 44555.11516 43104.73124 32958.41787 35072.00752 54505.79081 52911.54108 41713.56294 L-Lactic acid 101.4473562 91.88907079 106.326413 92.08309817 101.1397679 98.46271387 81.22252435 75.41624387 72.40304078 71.86540815 79.17257997 50.71649898 Acetyl CoA 211.2388273 175.8677658 339.7637695 307.5907149 300.3797439 365.3186855 113.2250605 239.3230628 101.4656964 102.598039 53.84159575 Malic acid 349008.0251 387086.0308 400899.3729 263050.7233 240012.8767 226806.1335 Succinic acid 506175.232 510528.542 546304.6315 335031.5426 358512.0899 388564.0972 NADPH 2127.62373 1959.738036 2535.192933 1682.49218 1862.275755 1580.675049 710.1503142 744.6447668 660.9100741 1655.319506 1535.788401 2190.791848 GSH 290916.2315 41287.44116 22800.16283 244609.8057 248516.1016 33218.82073 212222.8467 193922.3752 103271.8262 12900.19011 9312.532701 10085.84318 GSSG 9650.689796 1083.861435 844.7292022 7667.860805 7857.025453 738.3212083 9848.431316 12438.94238 13288.13214 1021.339902 865.0412515 943.6213628 L-glutamine 24588.99251 17211.54541 23978.01148 14074.70793 11401.2489 15601.95934 Glucosamine 330673.7136 306766.2295 286985.8251 172252.4716 113992.6061 127721.3844 296023.3202 208496.6374 217311.9263 Uridine diphosphate-N-acetylglucosamine 698432.2806 557448.1378 654605.9585 497235.2255 387654.1157 428432.1014 N-Acetyl-D-glucosamine 2792.171007 1210.270888 1273.569159 1401.681485 997.7743562 952.6244722 354.7245935 337.9814545 562.5047046 1164.707036 778.281719 1113.929351 N-Acetyl-D-Glucosamine 6-Phosphate 9785.770078 7939.650524 9179.031217 10574.70685 8736.775556 8200.469142 8582.548188 7126.990544 7681.171695 7809.487111 7933.672681 AICAR 535.3775389 487.2138082 338.9680067 265.3917335 257.5342732 198.7241895 Adenosine 1057.549757 1094.797553 852.4556436 1406.962473 1303.461326 1361.776936 780.7769738 503.628727 621.5687312 1068.448674 865.4739176 660.662404 Hypoxanthine 299264.1631 203812.9637 238847.1003 355269.7348 317169.5432 242260.9268 251758.0125 192841.7415 215269.7237 295278.117 294694.2018 230220.4218 dGDP 2179.725998 1335.434552 1594.442127 3108.652098 2850.048222 2660.226786 616.7701189 995.6562865 1191.645637 960.7862397 2074.182851 2054.327872 ADP 320.0673286 372.1529081 248.2556147 245.1455552 200.2325547 172.018032 74.44552543 39.56663009 70.07638633 259.7314358 190.1361306 230.9016288 dGTP 4297.022619 3659.788853 3138.36264 2947.800893 2511.173108 2506.997163 2965.581077 1931.401636 2113.860486 2541.38987 1984.984976 Deoxyguanosine 177696.5433 181414.6053 168131.5586 87683.58667 97960.28786 91649.12314 Ureidosuccinic acid 18981.49429 18578.175 19111.45188 17725.94327 18052.7238 18011.98024 Orotidine 5'-phosphate 516.3351465 520.4739697 532.5649881 466.7854192 509.7512622 395.1012031 1008.352751 1293.926393 1169.090345 529.2010021 737.3659867 516.0337881 Thymidine 3797.513778 3761.423353 2805.931105 2693.788163 2314.855823 1100.076069 2439.75654 2310.099919 dUTP 2158.610116 1979.481205 1867.888809 1734.330575 1326.311884 1201.62129 UTP 512.0563672 642.5223046 421.7158404 496.1782324 461.6947023 314.0561856 296.4637489 376.4109123 dCTP 489.1793962 253.6155589 273.791982 200.9783525 193.0022709 153.2117725 228.8649408 380.1766177 280.8407605 181.8928827 115.0013679 93.31299681 But-2-enoic acid 4325.187883 4156.192399 3907.708254 3467.985358 4480.052234 3661.863829 11135.4321 12923.40841 14280.09494 13123.08546 10878.26582 8623.018377 Leukotriene D4 22445.53007 18920.15066 16597.88754 26563.88208 22502.77748 23738.15047 46677.9135 49483.72129 48814.82165 47595.72534 44949.28617 38547.61245 Vanillylmandelic acid 5988.740245 4261.950765 4559.976821 7633.272712 5804.302416 4872.929239 13959.30642 11172.44873 13057.50419 13335.3722 10960.73386 10374.97186 Pyrroline hydroxycarboxylic acid 9125.834387 5843.641987 6578.89542 6264.233461 5678.839677 4475.114429 9869.400868 6630.147745 9019.380408 6530.107756 6563.905183 4820.772876 Sphingosine 9604.50414 7760.422052 7302.757513 16951.70463 15444.49713 12830.28554 28280.1228 29796.45898 30166.65321 28426.34534 29107.96219 28093.2271 (R)-3-Hydroxyhexanoic acid 26795.82728 23994.07043 23742.12176 23079.15444 22201.509 22372.02259 51654.14923 46001.83201 43338.83162 36205.32975 27924.22352 33483.80464 Niacinamide 257789.3665 157972.5242 147391.3356 158299.767 138911.2944 106715.4058 228210.8975 178069.5848 184422.0378 198068.9569 183216.2101 144545.4132 4-Methylpentanal 131.8877218 17.35161379 41.02990054 185.2738557 123.4677666 66.8102989 388.1326257 217.9225187 258.2098502 153.9407658 142.007339 112.0209444 5b-Cyprinol sulfate 152224.1663 144389.9572 133774.1687 154121.4489 116623.1307 112697.884 218346.4326 188703.0444 218500.8458 235590.056 187397.0789 186056.1982 Glycine 179.9045622 219.9041333 179.7640985 84.55891587 154.8682643 59.09252012 Prostaglandin E2 366343.9 362942.4788 327548.8557 481975.2387 438153.2411 422940.4559 534849.0869 511933.7929 519309.8224 1115594.196 1015490.857 1064320.889 L-Palmitoylcarnitine 17754.60748 32737.0208 32121.77361 25058.01327 35916.8013 42074.50192 33886.26666 58048.52374 69466.14483 56119.69984 52461.96307 65909.05107 Phosphoribosyl formamidocarboxamide 22049.21069 19321.43571 22930.8101 38297.95997 36779.95701 36143.92162 7570.778175 6529.241828 8882.20027 19285.33258 17952.1554 17938.90063 Uridine 5'-diphosphate 1068.717153 1659.892533 1042.273268 1076.763732 1304.598016 1042.249705 916.7808709 1162.081143 341.1286723 777.2587968 3-Hydroxy-3-methylglutaryl-CoA 122.0451521 240.1170503 310.9986203 190.0529225 212.8799167 163.2853275 41.27993584 84.02457032 28.04643317 131.6518168 104.2589933 102.2043706 L-Lysine 26299.0305 28640.42768 19047.87075 38335.1933 39059.37377 24618.75886 19608.62309 21497.85882 17827.53847 23194.84875 25538.42527 15477.98533 Spermidine 37.15872344 32.92079128 23.39846939 50.54523255 17.33136858 105.8677996 61.30604061 96.06394871 61.18523164 Galabiosylceramide (d18:1/22:0) 233.7466261 242.4215295 114.8117088 173.1986849 170.0704142 39.80224714 503.2134013 558.1437127 340.031968 185.9031799 241.1463001 188.4118302 Sucrose 146.114827 129.3770894 178.8224653 120.1793909 79.42380513 94.50570762 35.71684616 84.93148415 19.48198882 40.67114547 21.74569175 113.8876358 (R)-3-Hydroxydodecanoic acid 49151.72567 33535.00314 42247.58506 78073.63908 57582.97412 58651.75962 19249.78023 17803.06884 16773.21848 77346.15308 59232.93506 60577.58092 trans-Dodec-2-enoic acid 7764.740407 9484.381327 8849.355242 7138.491854 6763.432215 6477.15043 12411.4115 11172.84862 11960.84695 7341.743426 8286.584293 7151.100775 Lactaldehyde 151501.4152 107246.1122 109827.0794 41025.72814 29855.74257 29614.50244 137851.2761 102127.9514 106123.6291 167470.5537 144583.1671 125167.3365 Glycerol 35.91451476 15.57841765 23.5782894 15.873453 24.72416098 22.64470627 13.14632605 25.12190796 26.07809564 15.78602441 30.01273373 20.45148179 19-Hydroxyandrost-4-ene-3,17-dione 52135.34496 32432.47041 38685.99197 179671.0411 142814.4582 140545.8945 238189.3129 217252.3826 285552.2389 197442.0441 144135.7617 133412.9579 Phenylpyruvic acid 31158.4703 26521.44714 27483.63185 38166.97983 30155.59887 24675.63011 33327.09519 22664.4621 23790.99466 29415.49874 20558.26911 21926.00714 Fructose 6-phosphate 18074.40424 14612.20883 16689.34493 30418.1359 26289.45737 25308.29631 16761.19386 14881.20634 18023.46841 15930.42483 12626.46211 12115.36505 2-Ethylacrylic acid 203.6859487 157.7859106 136.7230386 172.3917915 161.851133 161.5712312 94.48441538 131.5561348 104.4832108 135.8285892 (R)-3-Hydroxybutyric acid 10625.65035 7970.18891 9136.651377 9433.433971 8132.788333 8667.445616 7227.821624 5954.832933 6571.964593 6613.509549 8308.711205 7700.44973 Phosphoserine 99887.19806 79610.35364 84942.18864 61800.9165 49458.95503 46136.13469 75868.94357 59968.84237 65584.05062 82247.80688 69414.80912 64616.87066 Inosinic acid 253.7604694 336.0037673 355.6893461 349.7325264 251.1511058 304.2540477 333.9264531 406.7719186 582.412571 140.803117 290.9099848 258.8002249 Glycineamideribotide 206.3139462 513.2952356 245.8944509 154.1055876 175.8053798 47.24585173 176.2162951 161.7509861 302.2776865 3.321564826 31.99875476 11.37267306 Deoxycytidine 9020.287979 6888.356222 7135.282922 7180.643543 6211.66218 5639.507325 4926.374022 6390.114394 5096.004039 5778.401007 L-Arginine 484.2625367 391.8409164 391.4125175 239.6608152 176.6739927 161.5575832 576.3188777 603.6984539 647.1006342 225.5677896 190.5830626 158.4291565 L-Aspartic acid 1303.685529 1673.129826 947.1350986 266.9315306 1845.190525 1998.544455 335.7399929 1047.717428 528.5768088 249.1097536 1420.152443 1572.102342 L-Histidine 2410.899493 1992.48607 2417.100996 3413.291566 2876.788804 2534.709837 3338.335725 2807.091558 2957.628698 2626.791944 2379.66007 2265.248039 L-Isoleucine 924107.9323 850143.8399 917897.962 812355.4693 658631.8594 634549.1217 467042.0783 349069.0718 384433.7857 711465.412 596092.4205 609468.3483 L-Leucine 240288.8498 220812.1034 232438.1692 254683.3982 206248.6218 196947.6858 370648.5229 320218.5498 351955.2181 262884.122 207182.1924 208918.736 L-Proline 663839.0363 548084.1198 616877.9893 673162.4627 560486.3713 529121.8368 581052.6137 460981.9967 518715.4228 750602.4895 623632.9582 625578.0643 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID PUBCHEM ID quantitated m/z retention index (minutes) D-glucose C00031 5793 203.0535068 11.97116667 Glucose-6-Phosphate C00668 5958 243.0272177 1.3748 Dihydroxyacetone phosphate C00111 668 87.0447276 1.271183333 Pyruvic acid C00022 1060 130.0493613 2.5066 L-Lactic acid C00256 107689 73.02817559 3.366883333 Acetyl CoA C00024 444493 832.1230385 11.71331667 Malic acid C03668 525 152.0559692 4.445383333 Succinic acid C00042 1110 136.0601296 6.530083333 NADPH C00005 5884 787.1240031 8.580266667 GSH C02471 124886 308.0903988 2.099616667 GSSG C00127 975 307.0819607 2.865133333 L-glutamine C00064 5961 185.0325284 1.271183333 Glucosamine C00329 439213 162.0758648 1.620333333 Uridine diphosphate-N-acetylglucosamine C00043 445675 608.0877909 5.465783333 N-Acetyl-D-glucosamine C00140 439174 290.0863504 2.94045 N-Acetyl-D-Glucosamine 6-Phosphate C00357 440996 340.020457 1.3748 AICAR C04677 65110 361.0506057 8.31735 Adenosine C00212 60961 290.0877384 4.615583333 Hypoxanthine C00262 135398638 137.0454655 2.5066 dGDP C00361 135398595 887.056433 11.74543333 ADP C00008 6022 855.0648272 2.865133333 dGTP C00286 135398599 508.0024938 1.2409 Deoxyguanosine C00360 135398592 250.0946275 5.185816667 Ureidosuccinic acid C00438 93072 111.0101682 1.092416667 Orotidine 5'-phosphate C01103 160617 412.9953574 8.31735 Thymidine C00214 5789 281.0519751 14.72423333 dUTP C00460 65070 512.9491717 1.171483333 UTP C00075 6133 968.943115 10.06956667 dCTP C00458 65091 467.9932024 4.615583333 But-2-enoic acid C01771 637090 173.0812738 8.127366667 Leukotriene D4 C05951 6435286 271.1189354 8.907783333 Vanillylmandelic acid C05584 736172 237.0170753 1.3748 Pyrroline hydroxycarboxylic acid C04181 11966268 259.0938917 2.5066 Sphingosine C00319 5280335 300.2916369 15.06281667 (R)-3-Hydroxyhexanoic acid - 10197713 177.0549342 12.4397 Niacinamide C00153 936 123.0547069 2.4617 4-Methylpentanal C02373 129 83.0848968 1.620333333 5b-Cyprinol sulfate C05468 53477904 533.3117412 14.67288333 Glycine C00037 750 98.02162538 2.865133333 Prostaglandin E2 C00584 5280360 375.2163589 13.26108333 L-Palmitoylcarnitine C02990 11953816 400.3413177 15.62601667 Phosphoribosyl formamidocarboxamide C04734 166760 408.0897251 1.339 Uridine 5'-diphosphate C00015 6031 809.0138311 12.9665 3-Hydroxy-3-methylglutaryl-CoA C00356 91506 478.5707474 3.779316667 L-Lysine C00047 5962 147.112577 1.135783333 Spermidine C00315 1102 168.1480508 1.4458 Galabiosylceramide (d18:1/22:0) C06126 20057277 495.8444294 2.3587 Sucrose C00089 5988 387.0848975 4.10195 (R)-3-Hydroxydodecanoic acid C22001 5312804 261.1422074 6.115133333 trans-Dodec-2-enoic acid C03221 5282729 199.1676221 12.69 Lactaldehyde C00424 439231 112.9994079 1.4843 Glycerol C00116 753 57.03286797 3.75675 19-Hydroxyandrost-4-ene-3,17-dione C05290 252379 344.2247754 6.368833333 Phenylpyruvic acid C00166 997 165.054527 1.620333333 Fructose 6-phosphate C00085 69507 283.0177767 1.339 2-Ethylacrylic acid - 19166 142.0864813 1.620333333 (R)-3-Hydroxybutyric acid C01089 92135 87.0447276 1.271183333 Phosphoserine C01005 68841 102.0545876 1.305366667 Inosinic acid C00130 8582 313.0348973 9.392733333 Glycineamideribotide C03838 160913 309.0482346 13.46323333 Deoxycytidine C00881 13711 77.03810693 4.10195 L-Arginine C00062 6322 139.0969309 1.092416667 L-Aspartic acid C00049 5960 98.02475782 1.339 L-Histidine C00135 6274 178.0589796 1.2409 L-Isoleucine C00407 6306 132.1012723 2.94045 L-Leucine C00123 6106 114.0905569 6.012716667 L-Proline C00148 145742 116.0703743 1.407383333 METABOLITES_END #END