#METABOLOMICS WORKBENCH xl15_20150304_9343791_mwtab.txt DATATRACK_ID:213 STUDY_ID:ST000164 ANALYSIS_ID:AN000257 PROJECT_ID:PR000142 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Bone marrow metabolomics of MKR mice under metformin treatment PR:PROJECT_TYPE Untargeted Metabolomics on metformin responses in bone marrows of diabetic mice PR:PROJECT_SUMMARY - PR:INSTITUTE New York University PR:DEPARTMENT College of Dentistry, Basic Science and Craniofacial Biology PR:LABORATORY Xin Li Laboratory PR:LAST_NAME Xin PR:FIRST_NAME Li PR:ADDRESS 345 East 24th Street, Room 901D, New York, NY 10010 PR:EMAIL xl15@nyu.edu PR:PHONE 1-(212)992-7009 PR:FUNDING_SOURCE NIH grants R01CA180277, CA172894, 5R01GM06248012-12, NIDDK grant PR:FUNDING_SOURCE California Institute for Regenerative Medicine grant RB4-06087. #STUDY ST:STUDY_TITLE Metabolomic analysis of normal and diabetic mouse bone marrow under PBS or ST:STUDY_TITLE treatment ST:STUDY_TYPE Untargeted Metabolomics ST:STUDY_SUMMARY Wild type and diabetic (MKR) mice were treated daily with intraperitoneal ST:STUDY_SUMMARY of 50 microliters of PBS (control) or metformin (200 mg/kg body weight) for 14 ST:STUDY_SUMMARY Their bone marrow cells were collected and compared by untargeted metabolomics. ST:INSTITUTE New York University ST:DEPARTMENT College of Dentistry, Basic Science and Craniofacial Biology ST:LABORATORY Xin Li Laboratory ST:LAST_NAME Xin ST:FIRST_NAME Li ST:ADDRESS 345 East 24th Street, Room 901D, New York, NY 10010 ST:EMAIL xl15@nyu.edu ST:PHONE 1-(212)992-7009 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 15 samples ST:STUDY_COMMENTS each sample with 3 technical replicates in each mode #SUBJECT SU:SUBJECT_TYPE Human;Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN FVB (wild type)|MKR (FVB background) SU:AGE_OR_AGE_RANGE 12 week old|12 week old SU:GENDER male|male SU:ANIMAL_ANIMAL_SUPPLIER JAX lab|LeRoith laboratory #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - MKRM1 Mice health condition:MKR | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - MKRM2 Mice health condition:MKR | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - MKRM3 Mice health condition:MKR | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - MKRP1 Mice health condition:MKR | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - MKRP2 Mice health condition:MKR | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - MKRP3 Mice health condition:MKR | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - MKRP4 Mice health condition:MKR | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - WTM1 Mice health condition:wild type | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - WTM2 Mice health condition:wild type | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - WTM3 Mice health condition:wild type | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - WTM4 Mice health condition:wild type | Treatment:Metformin SUBJECT_SAMPLE_FACTORS - WTP1 Mice health condition:wild type | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - WTP2 Mice health condition:wild type | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - WTP3 Mice health condition:wild type | Treatment:PBS buffer SUBJECT_SAMPLE_FACTORS - WTP4 Mice health condition:wild type | Treatment:PBS buffer #COLLECTION CO:COLLECTION_SUMMARY - CO:COLLECTION_PROTOCOL_FILENAME Protocol_Methods_metformin_Li.pdf CO:SAMPLE_TYPE total bone marrow flush (cells) CO:STORAGE_CONDITIONS -20°C #TREATMENT TR:TREATMENT_SUMMARY - TR:TREATMENT abiotic TR:TREATMENT_COMPOUND metformin TR:TREATMENT_ROUTE Intraperitoneal injection TR:TREATMENT_DOSE 200 mg/kg body weight TR:TREATMENT_DOSEVOLUME 50 microliters TR:TREATMENT_DOSEDURATION daily for 14 days TR:TREATMENT_VEHICLE phosphate buffered solution #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen cells were mixed with dry ice-cool 80% methanol (mass-spec grade) at a SP:SAMPLEPREP_SUMMARY of 30 ?L/million cells, and then quickly thawed on heat block set at 50 °C for SP:SAMPLEPREP_SUMMARY min. The suspension was then processed by three rounds of 1 min vortex at max SP:SAMPLEPREP_SUMMARY chilled briefly on dry ice. The mixture was incubated at 4°C for 1 hour before SP:SAMPLEPREP_SUMMARY at 20,000 x g for 20 min at 4 °C. The supernatant was stored at -20 °C and SP:SAMPLEPREP_SUMMARY as metabolite extract for LC-MS analysis. SP:SAMPLEPREP_PROTOCOL_FILENAME Protocol_Methods_metformin_Li.pdf SP:PROCESSING_METHOD Homogenization and Centrifugation SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD 80% Methanol SP:EXTRACT_STORAGE -20°C SP:CELL_TYPE bone marrow #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Untarged mix-mode method CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Exactive CH:COLUMN_NAME Shodex ODP2 HP-4B 5um polymer 4.6 x 50 mm CH:COLUMN_PRESSURE 150 Bar (Max) CH:COLUMN_TEMPERATURE 45 CH:FLOW_GRADIENT 0-15 min -1% B, 15-19 min- gradient 1 to 99% B, 18-24 min- 99% B, 24-25 CH:FLOW_GRADIENT 99% to 1% B, 25-30 min-1% B CH:FLOW_RATE 0.1 ml/min CH:INJECTION_TEMPERATURE 4 C CH:SAMPLE_INJECTION 5 uL CH:SOLVENT_A 10% Acetonitrile + 10 mM NH4OAc + 10 mM Acetic acid (positive) or 10 mM NH3.H2O CH:SOLVENT_B 90% Acetonitrile + 10 mM NH4OAc + 10 mM Acetic acid (positive) or 10 mM NH3.H2O CH:ANALYTICAL_TIME 30 min CH:CAPILLARY_VOLTAGE 3.5 kv (positive), 3.1 kv (negative) CH:TRANSFERLINE_TEMPERATURE 275C CH:WASHING_BUFFER 10% Acetonitrile CH:WEAK_WASH_SOLVENT_NAME 10% Acetonitrile CH:WEAK_WASH_VOLUME 600 uL CH:STRONG_WASH_SOLVENT_NAME 90% Acetonitrile CH:STRONG_WASH_VOLUME 200 uL CH:SAMPLE_LOOP_SIZE 20 uL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Snyder Laboratory AN:ACQUISITION_DATE 41776 AN:SOFTWARE_VERSION Xcalibur v2.1 AN:OPERATOR_NAME Xiyan Li AN:DATA_FORMAT .RAW #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 30V MS:COLLISION_GAS 40 units MS:ION_SOURCE_TEMPERATURE 3.1 kv MS:ION_SPRAY_VOLTAGE Electrospray Ionization MS:IONIZATION_POTENTIAL < 4 ppm MS:ATOM_GUN_CURRENT 3000000 MS:SAMPLE_DRIPPING 75-1200 MS:SCANNING_RANGE 20 v MS:SKIMMER_VOLTAGE 120 v MS:MS_COMMENTS negative mode #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples MKRM1 MKRM2 MKRM3 MKRP1 MKRP2 MKRP3 MKRP4 WTM1 WTM2 WTM3 WTM4 WTP1 WTP2 WTP3 WTP4 Factors Mice health condition:MKR | Treatment:Metformin Mice health condition:MKR | Treatment:Metformin Mice health condition:MKR | Treatment:Metformin Mice health condition:MKR | Treatment:PBS buffer Mice health condition:MKR | Treatment:PBS buffer Mice health condition:MKR | Treatment:PBS buffer Mice health condition:MKR | Treatment:PBS buffer Mice health condition:wild type | Treatment:Metformin Mice health condition:wild type | Treatment:Metformin Mice health condition:wild type | Treatment:Metformin Mice health condition:wild type | Treatment:Metformin Mice health condition:wild type | Treatment:PBS buffer Mice health condition:wild type | Treatment:PBS buffer Mice health condition:wild type | Treatment:PBS buffer Mice health condition:wild type | Treatment:PBS buffer 2-(a-D-Mannosyl)-3-phosphoglycerate 9402.6926 16128.8587 39352.2893 20481.5499 25658.5005 43742.8799 64069.1223 20299.8758 31915.7694 22230.5811 40643.6747 35376.7601 26326.4270 24483.9139 61070.0598 2-Keto-glutaramic acid 14411.3012 13409.5270 11760.8486 15407.1362 13959.0931 12993.3753 12862.4258 16352.1908 14702.3795 19820.7248 13947.5969 17396.2014 15273.7367 16643.8418 20793.3060 3-Hydroxy-L-proline 69634.6999 90493.7663 125882.9304 62517.9694 102224.2601 112931.7889 235666.1507 123001.6760 157945.9273 78662.6615 140589.7052 110255.2467 127523.0933 108620.5005 236000.3450 3-Indoleacetic Acid 6644.6141 7659.1412 7247.3000 4934.3821 5491.3343 6760.8578 6698.3859 2545.9419 5478.6105 7016.5286 5327.6983 4392.0908 6633.4882 7981.4607 6802.0598 3-methyl pyruvic acid 203271.5490 78540.4978 103330.2875 66447.0530 112983.3839 174843.3555 181607.3756 83277.5579 116158.7908 104348.1327 134168.2436 210102.9234 130294.4872 319124.0177 173508.3014 4-Hydroxypyridine 7555.4540 5814.6070 9664.5823 7615.8706 6377.9755 6260.5047 7152.8708 9472.8717 9048.9350 7642.5653 9755.1149 6540.6200 8354.1626 10282.9737 6690.6613 5-Aminoimidazole-4-carboxamide 68310.0920 1729.7480 44630.4193 67046.8730 41614.8357 22200.0882 1598.1330 47312.8123 43789.6285 1663.2143 1507.8290 41865.9882 1970.1781 23471.0293 45800.2274 Aconitic acid 38803.1331 29493.5667 27419.3663 30295.6035 67863.0378 74599.6162 62620.9285 60973.5325 17210.4873 32439.9676 31120.7301 28631.5070 35684.7761 20225.9665 105954.2214 Adenine 134362.9440 93533.8405 87453.9974 64840.1707 126848.6973 162555.8682 72836.5336 97085.8922 132669.4857 94419.0474 165835.8194 129527.0367 183857.6533 53617.8442 293769.4644 Adenosine 20701.6657 14756.2548 10214.5276 8849.7914 19481.6262 25869.2210 7566.8380 16447.9306 20751.9569 12120.5248 26252.2849 18550.7143 34512.1977 6565.3762 61492.5311 ADMA 24755.0157 24617.2186 26368.7700 25425.8510 27537.7652 23891.9129 27085.1467 24278.7126 7797.0225 23519.0374 25694.0915 28290.7488 27329.5596 24340.4075 1740.9778 ADP 13645.4634 13250.7786 12453.7635 7167.0395 15436.5910 21088.5035 26354.6870 5790.6970 19136.0962 9339.6082 14842.9493 27856.7011 23800.4416 7358.0062 44141.3634 Alanine 212733.0408 231220.6649 384958.8718 94549.7550 417929.6682 472819.2065 713826.2323 245901.3477 868654.1105 297612.2566 397084.8259 302690.0090 348326.5209 306689.2584 1075732.6699 Aminobutyric acid 766216.1216 798456.4389 1368692.2031 763365.1626 980606.2284 1111749.8385 1410484.2813 815400.2300 1155800.8110 840936.2825 936865.7681 1286092.2126 1281906.3531 841491.9611 1437495.2667 Aminolevulinic Acid 78289.6290 64183.2848 83436.1785 47457.3296 85207.2084 91150.4526 152030.8385 60744.6756 172108.6608 83565.9924 121717.3051 114299.8061 129663.1081 71330.9756 191580.7665 AMP 213694.0316 296454.1588 223849.8058 150032.7655 359049.8232 385350.0468 234376.3714 204173.7670 295290.2626 214672.0311 399676.7835 427805.4691 348267.5892 151965.0390 517180.9143 Arachidonic Acid 55105.5777 189351.1080 753948.7798 55665.3132 234256.1826 237759.9255 1330907.1227 160282.1732 1024825.4788 225599.0004 262418.4422 260725.9783 418443.2044 482752.6663 943101.0854 Arginine 20472.8392 33257.6968 147767.6821 18735.3689 89422.9222 120832.0183 311716.5380 75214.1415 301467.7218 70053.3186 111090.3977 72986.2710 62550.4492 137032.5734 319315.4247 Ascorbic acid 5101.6087 4774.9852 7258.4304 10762.1395 10754.4643 10123.4580 952075.8415 8112.6432 6956.6373 9034.0047 18707.9912 7423.3141 8087.5001 16996.4861 791032.6301 Asparagine 18784.3978 28538.2963 47142.7967 19483.4997 38939.8585 52364.8447 91466.3036 41926.6926 91346.7619 35601.1031 48888.6435 40673.8796 41641.9538 51966.6854 125974.1966 Aspartate 486927.5691 620225.7549 767194.7073 491377.6388 866578.4533 947255.6806 1936399.0423 793951.6299 1490067.8120 873211.4451 1175809.0210 941075.9640 1039716.6367 820739.8495 2251422.7723 Aspartic acid b-semialdehyde 14628.7841 17175.8744 14380.7707 14279.1680 9856.6240 16960.7706 20188.4058 18189.6250 17800.3004 12577.5988 13725.8415 15715.3810 14316.0366 16341.4845 13002.9674 Butyric acid 655510.4671 1088888.6553 675512.4406 439952.9263 725017.9968 656006.6504 1092355.5459 707151.8255 764660.8697 399536.4158 647898.0072 700188.5161 216604.5275 740406.9047 1165302.6267 Cinnamic acid 970115.9720 9985.3965 32921.8928 4717.3218 21784.0014 28330.8035 55171.8816 14152.3246 68058.1176 18928.5251 23381.6479 12657.2376 16636.8913 21255.4820 60350.6431 Citric acid 1669529.4027 1590309.6773 1900953.5690 1159491.2953 3779250.6750 4001709.9807 4303365.3553 2107453.2283 1598667.8753 1488674.3137 1796283.8907 1509117.6813 1825867.3727 1047209.2049 6272779.8793 Citrulline 5847.7133 7010.7925 4528.1701 7638.2317 2570.8373 5054.1995 4192.3595 7116.4073 7637.1790 7863.3739 7731.7368 7203.1551 8503.6800 7678.0500 8148.5883 CMP 43733.5075 36655.4725 110926.6943 28018.8908 64760.3124 122715.0467 96273.2397 31827.3990 56994.5175 40214.0419 82400.1604 31037.8442 30528.3324 55892.7688 74457.7257 Coumaric acid 5747.5541 3733.3526 5603.9530 12279.9030 8029.3922 3593.5865 6245.1090 6573.9515 7609.0997 4561.3534 5131.0681 3555.1034 8747.8292 4287.9556 6099.5743 Creatine 18650.4520 15321.2430 17059.8913 8836.8051 22860.4348 36810.8415 44137.3415 16263.2386 34659.6555 14820.1627 32532.3022 32499.5707 31666.2739 17376.3719 78540.2988 Creatinine 1810.7053 1645.6541 1642.9028 1412.5561 2337.3721 2654.6083 5462.9748 2293.2158 2370.0795 2205.7234 2465.4579 5416.9546 4086.2308 2260.7942 4824.3538 Cysteine 17334.4544 20134.0682 26100.8162 19508.1144 23961.7352 20717.4334 41878.8086 19645.6179 10656.5377 6271.4331 21519.1985 17910.6988 17637.9440 20420.4195 21900.2832 Cytidine 18312.9418 18939.1916 56759.7311 9961.3679 45640.3184 59563.4950 96233.8312 27825.2051 79198.0080 37164.0157 54172.8026 22337.6940 34751.8167 39110.2588 103690.1543 Cytosine 11894.6701 9067.5097 19246.0490 7528.1473 12307.8552 19153.1459 10167.7174 8232.9173 12921.8543 6974.3388 9411.2252 8096.1192 11133.5001 6351.0614 8354.5783 D-Erythrose 4-phosphate 789.4792 1369.7435 1986.0662 742.3841 2123.0401 2122.1790 4161.8963 1498.7738 2662.5010 1472.9274 2833.7867 1210.1382 2109.6773 2191.7903 1967.1957 D-Glycerate 3-phosphate 14966.0963 13396.0788 10801.8686 7041.7818 12395.0864 15702.1034 29978.6066 5916.5129 17431.3826 7217.3686 19106.6141 19500.4502 13788.1317 11737.3785 28543.1721 Dihydrouracil 224256.2981 25868.9167 30240.7323 225047.2313 27386.7910 31685.2467 40111.4579 32796.5318 46497.0668 23301.8318 30378.9380 26531.0762 27788.0507 33218.5751 61277.7781 Erythrulose 859105.4953 942137.4452 1288649.2998 891707.3915 1202553.3214 1046803.9657 2251419.3983 925094.7249 1354141.3993 968282.9320 1108137.0564 937741.8821 916301.9059 1074029.1001 1809542.7820 Formylmethionine 112479.0444 194404.1832 248482.7650 71398.3716 216413.6089 176963.5956 976474.6116 80030.4946 293160.2310 118370.1862 216610.5213 188419.5232 124680.3291 229698.5007 247802.9786 Fucose 6396.3346 7025.3012 17336.2993 6424.9452 7102.1978 6452.2890 6492.0936 7761.6287 7865.4512 7544.0373 8863.6323 7081.4367 7848.9000 7225.1169 11567.4206 Fumarate 530998.4686 671018.3108 904667.8579 517503.1603 1011007.7938 1222157.3333 2330472.0043 669998.7085 1312279.2630 818864.8795 821652.7533 761711.8726 933266.0758 593803.8113 2138610.2927 Glucose 83987.6720 87246.1988 90241.6425 55054.5340 128314.4655 223170.8841 152208.6014 72271.4471 92974.4084 72558.0724 103067.6170 100864.7960 111544.1559 65266.0758 198992.6151 Glucose 6-phosphate 26842.9527 50047.5257 107665.6761 22967.6353 85401.7938 135283.7907 88386.0029 108516.2675 187692.3671 112582.2778 134196.2119 16919.8327 128971.9811 134834.2752 123826.3017 Glucuronic acid 4086.5661 2484.4691 3326.5014 3005.3812 8782.6542 8902.0348 6674.9188 3058.5179 4117.5956 3478.9718 4399.9478 3086.6750 4094.4455 2919.2778 5026.2422 Glutamate 588609.5035 668643.2465 946150.2515 531067.4549 1122570.0121 1493654.3520 2569371.0190 795751.9823 1586452.9897 825222.0336 1006928.3947 994808.9734 922791.9914 802223.0032 3025109.3283 Glutamine 8893.6614 8336.2562 29620.0910 11499.7770 24951.5595 32662.5520 37154.4921 32368.5680 47134.8191 21519.3276 18454.5822 9895.7305 12913.7479 23802.5034 97104.3013 Glutaric acid 21363.8926 21741.0359 26587.5109 24309.2090 22595.5636 30319.6830 29749.5657 24518.7829 43308.5891 20451.6157 26356.0116 23954.3440 28874.1819 26565.5520 42680.7561 Glutathione 236760.4602 506163.9072 188604.8198 366930.0934 457939.4584 504636.5566 1770341.0847 768438.4756 610566.3285 835312.7077 672661.2825 675252.5445 1354234.1110 789930.5748 2099967.4483 Glutathione_ oxidized 29212.4789 20151.4089 21166.6788 9515.6642 25497.3099 29795.9811 31309.1518 13375.5049 62975.1935 11430.3429 40343.2667 50924.9064 20067.0843 17274.2986 68829.8361 Glyceraldehyde 3-phosphate 21910.4033 34345.2972 30960.4117 15159.0284 51016.8618 71081.9384 28337.0502 19305.1799 45331.5921 24520.4254 34787.3173 17698.5742 37299.8800 35955.4010 28796.0492 Glyceric acid 3392.3005 3958.4117 6644.3443 3623.0139 5346.6673 9564.5129 10756.5863 5315.5848 11685.2041 4785.5158 8830.6482 11537.3132 6141.8736 7633.2310 16353.6460 Glycerol 1185.0455 1094.2275 1229.4395 524.0044 1773.2906 1203.8978 1953.2383 687.7578 1728.1698 1221.8152 1245.1450 1587.2737 1458.1344 1201.1869 2705.9318 Glycerol 2-phosphate 4547.7245 13983.9713 17214.9597 4056.7818 5747.2619 9180.8741 38259.9431 3623.1846 63315.2816 5199.6825 7433.3589 13231.4912 13873.3589 29296.9265 12983.9535 Glycolic acid 28332.6875 31693.0804 29506.8853 14381.4811 24013.3249 38533.6648 141972.8240 16961.6675 47779.9525 26679.8400 48503.9056 36607.9539 36696.8942 28928.3570 84715.5152 Guanidineacetic acid 7221.5359 7638.5834 7760.7653 6160.7983 7488.8409 9117.2172 6141.4699 7596.2543 2183.8520 4830.3169 9892.1507 2776.1226 7599.6310 6861.4390 1854.5732 Guanosine 6073.0619 4871.8959 4996.3544 3033.5080 9930.5396 12905.2937 3514.9676 4396.7634 10811.6258 3980.5490 6985.6455 4354.9827 7958.6400 2882.4605 21517.8644 Gulonic acid 31815.8447 42724.0319 76911.1874 12604.5076 64107.0464 54903.7975 231835.6093 22822.2861 138942.4720 36280.9104 63403.3057 42398.6698 37807.5091 60785.4778 104789.5544 Histidine 82358.8214 137814.0833 261524.7317 74322.9533 211172.4921 285837.0481 417550.9649 191873.4099 480091.3463 188907.0742 265717.8151 159224.5113 214137.0482 235662.6486 553239.1332 Histidinol 1818.5050 2179.3637 3780.3179 1908.4649 2973.8422 2816.1044 6219.6125 1509.2658 3828.6642 1542.5901 2066.5895 1764.9048 1501.3671 1619.2409 3829.8816 Homocysteinesulfinic acid 46962.8105 80384.0572 102946.8948 30002.8883 109007.8532 137362.6701 347669.6598 42403.1384 181236.4490 73928.4374 110451.6854 76716.0635 73444.7654 75101.0509 205520.3545 Hydantoin-5-propionic acid 11110.6520 18475.2115 21552.2822 11084.6192 11525.5948 12560.0615 39253.2553 6462.5799 63335.5569 11017.8135 4396.6793 11497.4815 11613.6081 20746.0206 11940.6733 Hydroxyhydroquinone 73434.2268 75693.2296 67952.1873 21531.8215 91719.9935 141234.2595 78224.2526 75771.0676 122695.6060 81153.8690 78444.9574 112636.2799 114796.1031 79509.2364 212969.9760 Hydroxyisobutyric acid 609149.2927 618281.8874 694443.5453 613017.8580 603688.7484 587853.3718 609155.0241 635551.7809 630573.6253 642847.3854 627540.5818 617826.4729 642618.2740 616793.5702 618596.7736 Hydroxy-L-glutamic acid 6663.6819 4614.6209 3389.8056 6299.2726 4889.9248 6854.0586 6222.8905 4276.7366 5168.2938 6117.2950 4873.9769 4850.1219 4544.4637 5588.1229 4576.0531 Hydroxypyruvic acid 80022.9715 8248.5346 58091.0740 112533.3087 50284.2435 15816.8433 22889.4203 114595.6734 22268.7430 81684.1245 17717.6445 14217.2026 83076.0688 10229.0671 17935.1940 Hypotaurine 7249.7084 6829.2364 6701.1063 5015.7637 9496.5352 15393.0361 23925.8919 8981.2964 31223.7959 9090.9390 17269.7922 13316.5994 15899.8879 7598.8377 44080.3810 Hypoxanthine 72813.3039 83463.1481 234868.4130 38083.8610 124714.1570 156843.9754 276868.0476 151252.3080 431228.4422 148166.4624 204949.8559 104767.2025 242249.9549 230489.9508 430944.2889 IMP 90993.6071 206933.4370 354311.4869 89648.9136 267119.6309 325533.6928 649061.0603 117814.0771 514589.7261 241011.2995 394740.0266 253636.7081 229283.0758 348643.5433 512159.8794 Inosine 205321.4152 156842.6348 294587.7802 76409.1015 258823.4898 344883.5323 222474.9970 237471.8930 518891.8171 230980.6100 350141.7894 151462.9977 502146.4113 202040.2240 687912.3566 Isoleucine 265525.6021 561375.6234 1324266.1847 261829.5702 913032.9741 1245125.2920 2196879.7730 682872.5445 2498484.0067 807534.8162 1075851.5838 656608.4636 774418.4527 1005365.0947 2474693.1970 ketoisovaleric acid 531181.3729 533318.0207 492732.3873 528074.9295 463033.4068 556489.2151 398067.8092 430903.5304 477047.6051 535509.4562 483821.8248 461336.9330 465287.2019 468169.2781 503270.5648 Ketoleucine 877189.0452 790300.7782 786439.4078 762392.7167 736858.9142 630082.0243 744316.8593 894660.3514 822121.1460 968260.2264 904642.2758 972908.9867 652220.1389 629740.0489 937602.9345 Lactic acid 424564.7810 584543.6624 698000.1520 426353.6918 831040.3808 1007690.8570 1563448.4913 492353.2754 1314041.0183 663499.8705 682807.2217 553881.2020 822036.8682 549812.9395 1254999.6373 Lauric acid 138223.5656 215863.5780 109202.0541 79330.5079 86302.3262 72410.4577 95901.9424 97600.6265 110237.0002 71874.1774 83831.0658 86887.5811 73580.1038 145920.5487 91041.1745 L-Homocysteic acid 7216.9135 11517.1456 24989.5544 3402.6314 42070.9537 29698.3853 73356.3590 9918.1678 41188.7314 14084.2879 23228.9578 5177.4570 8741.6349 18410.2620 39423.6376 Lysine 11220.1082 22678.1293 59204.8409 9120.8063 41852.2275 57880.0132 133743.7221 38089.0675 142589.2413 32658.1426 54877.9056 33476.4526 42246.9126 56072.8897 170499.4786 Maleamic acid 70020.0954 96220.6470 78875.6310 70065.0175 77025.3569 80889.8459 202611.7624 59243.0583 109546.6723 57758.7003 103492.6210 102957.4583 93577.9179 88365.7768 150560.4070 Malic acid 1125361.0791 1415201.3007 1863111.6513 1193878.3350 2186238.1517 2746303.7380 4735962.6210 1568297.2687 2964832.9323 1838531.5837 1726603.2650 1705863.2947 2011779.0440 1411835.7333 4441861.5540 Mannitol 14234.9912 18973.1653 39045.2923 9861.8135 14946.1271 15993.7796 16096.3308 14833.0663 15889.2454 13682.9008 15814.2909 13261.0678 17166.4206 13070.2727 18323.6748 Methionine 15221.0244 40756.0404 106284.4203 14209.4173 74932.2616 109420.2817 236411.1890 55392.2705 264273.5940 64506.0940 100004.1404 53892.7237 69948.6952 86272.9670 288959.1132 Myristic acid 929391.1697 742893.0876 973720.2380 702927.5387 624897.5422 465695.3829 809197.5428 702134.4872 667294.4745 617793.7039 557031.2583 691448.6563 667084.8527 650175.3727 512990.0354 N-acetylaspartate 275288.1530 392688.4769 437770.5869 251530.0181 424812.5549 489659.8866 1031572.4251 291028.8034 667624.2490 295203.2840 608781.1140 573153.2429 457533.2764 525672.0399 933093.0072 N-Acetylcadaverine 93128.7902 94920.0495 97578.0817 88316.5397 89162.0920 81849.4719 90905.9244 86368.3388 83107.1426 87542.7549 89011.5882 86399.5137 95870.8913 85141.2856 78565.1858 N-Acetyl-D-glucosamine 16975.3647 17077.8279 17592.8931 10413.8898 17823.3118 16661.9465 20374.1169 15080.9511 19836.7728 24795.0305 19556.6959 32522.4598 38489.4519 23025.4926 19791.8027 N-Carbamoylputrescine 2174.3021 5937.2415 14576.7185 2126.4082 10443.9334 14385.7912 25941.0999 7636.4125 29267.7535 9076.9234 12350.7944 6886.0117 8727.2170 11784.5969 29477.8191 Nicotinuric acid 18901.0633 12449.6976 12573.8794 28433.3028 11083.9868 5618.2698 7044.3013 7532.6651 10088.3335 6616.5872 2506.8486 1983.2004 9715.5535 1655.3981 6351.7311 O-Phosphorylethanolamine 232712.6515 286677.9266 368183.1584 175209.2170 394023.6917 520620.3737 756386.5428 327201.3614 682005.9709 317646.4593 449078.8068 545935.0633 493736.0762 350121.6575 976822.4009 Ornithine 23994.5617 9106.2134 34825.2966 13384.9058 19545.0471 21328.8556 64628.1126 12806.9161 59378.7157 14554.4062 22644.5264 14646.5798 15701.1001 28876.0942 66141.9634 Oxalic acid 197647.1922 295198.9933 295838.1475 283734.9015 176495.1357 117089.9422 105440.0552 297740.7723 116434.3513 187131.7011 215066.9452 289309.3438 299085.6421 279138.4553 214343.0845 Oxaloacetate 4637.7784 4330.8891 6851.9432 3516.8452 4934.5106 4570.6131 6352.0954 3941.0369 7502.1354 5147.6499 1372.2243 4984.0141 5090.3002 4473.3620 8030.3740 Oxoglutaric acid 33977.4247 46521.3538 69022.6814 27196.5243 67515.5010 88050.8844 134843.4977 29235.6613 92799.3884 40820.0290 75310.5005 53873.5382 38056.5836 46614.9499 132826.1591 Pantothenic Acid 7491.2363 12398.8509 11468.6511 4139.9509 15789.4207 17850.5190 35068.2760 6574.8897 21567.1668 10737.4133 7163.4182 9766.5947 20244.0849 13125.4966 24814.0391 Pentadecylic acid 629220.6615 485011.2013 738266.8519 539701.2146 476687.1829 347723.1668 571083.6272 517255.6830 496143.7888 483036.5046 452096.3954 558088.9281 547438.4587 491978.1166 406967.5836 Phenylalanine 74034.8861 168180.6294 382706.0052 75188.2320 281195.6342 375617.7785 684677.4149 203926.4121 761307.2259 240196.8526 321033.5610 190047.3632 223270.1750 294122.7431 748845.9153 Phosphatidyl glycerol 8172.3964 8239.6540 9991.2410 6347.0140 9906.6774 10857.9616 24484.6760 8291.6589 23825.4295 13286.2501 12872.2711 9668.8647 11862.0909 8471.3406 18328.1779 Phosphonopyruvate 15627.6269 4349.0465 3361.3738 16472.1446 3034.9537 4421.7912 12262.6862 43424.0055 87874.4588 65729.0981 41122.8897 2393.3252 1956.8459 51367.6588 33258.3449 Pipecolic acid 6692.8615 7415.9051 9383.9337 4727.9799 6911.5946 8052.6286 9622.6335 6337.1399 8421.7400 10495.4262 7625.5441 5846.5648 7728.7441 6755.0544 16645.5469 Proline 116117.4227 138157.0447 287016.1520 73925.9427 258372.6571 307710.4529 591843.7079 149204.0311 426120.0909 165899.6818 246335.0232 220426.3478 247668.0820 191273.2525 740312.0096 Proline betaine 24593.3961 23461.7456 24067.3568 28712.7458 23649.4224 22911.5485 14748.0944 23840.5748 24222.2864 24209.6907 21735.9003 23640.4283 24047.2096 22109.3494 9772.5685 Propionyl-L-carnitine 2795.4123 4858.3427 4200.7265 6354.5708 3624.6491 3574.8230 2430.9187 4598.3506 2321.2741 5672.9856 1753.6075 3519.4180 1980.0412 4615.1588 3134.2706 Pyridoxal (Vitamin B6) 52003.8505 37191.5259 40767.5564 43599.9843 45244.9508 40012.5171 54254.3468 36041.8859 35317.9119 43733.4185 45971.7659 54297.4494 44878.4637 45230.4851 59312.2577 Pyrrole-2-carboxylic acid 35593.4661 21295.6816 41502.1928 18707.8302 27489.3000 36053.7603 50572.4691 21491.5565 41381.0489 24281.6887 34424.7883 21044.4070 30877.3315 27880.0346 52592.9311 Pyrroline hydroxycarboxylic acid 250827.7328 297407.1442 440342.9919 222535.7479 475966.5310 554734.0689 1128106.4913 306503.9461 679992.4612 350473.4016 441451.9758 395158.4525 406389.7192 339103.1968 1096615.0450 Pyruvate 384754.8652 458147.3931 525055.3514 309747.3706 580103.8282 595867.0051 911793.0247 401940.9137 426857.2315 367671.3130 456505.4358 430501.5865 412664.8195 575287.6320 843478.5639 Ribose 4963.9154 3956.9071 8520.4175 9187.9769 5376.9094 8475.9444 8341.3696 4028.8830 7503.3105 2453.5073 6716.6196 8796.3761 5817.7823 6421.0045 6178.3936 Ribose 5-phosphate 17266.2992 25557.2529 40821.1166 12611.0804 37882.2834 50863.5871 19182.8755 31603.4693 56634.1179 31636.2176 43239.3907 19035.8366 61455.4160 30822.5731 44341.3064 Sarcosine 178326.4428 228932.9951 281178.4629 161619.7287 279110.8639 301734.2803 614347.3505 231884.0891 435971.1833 270717.1976 360223.2357 288589.4582 322470.6063 258595.5521 656706.8538 Sedoheptulose 7-phosphate 4265.5921 6571.3292 13845.6825 3205.2263 9835.0512 15455.8204 7408.0725 6007.1955 12329.8458 6659.6141 8632.5745 3878.5112 7264.0532 7111.5125 13947.4930 Serine 61817.5638 110548.5182 188243.1317 55656.3345 143261.5499 200406.9753 361406.3914 147614.3543 428033.6399 152222.1991 197314.1950 150572.1086 157056.5548 199633.8064 465391.3409 Succinic acid semialdehyde 106376.3743 138788.9681 133718.2675 113755.4681 145272.2730 232774.3322 183378.3628 230842.9296 185537.0887 134691.7880 143838.4062 120403.5771 139312.6874 121194.4618 223637.1220 Sucrose 1961.5506 1679.7805 1700.5640 1601.1467 1873.3292 1622.1694 1407.7494 1603.9288 1230.7578 1654.2293 1705.0373 1386.1751 1687.2023 1290.2031 1282.9117 Tartaric acid 3562.7465 3671.2688 6313.3537 2640.5993 7076.9773 5639.9310 12480.3761 3156.7442 5921.8279 3828.4077 5940.9707 4469.1695 4745.5924 5045.3766 8956.5530 Taurine 5425240.4987 5417310.3750 6637157.8710 4032757.7930 6858675.0930 9697633.1060 13979278.9533 5452036.4043 10834087.4660 5825686.9390 8107692.2600 7668203.2807 8033583.0253 5853594.8123 20106321.4200 Taurocyamine 1360.5094 1485.2469 1811.2579 719.7227 1558.9080 2651.3183 2505.5906 1394.4716 2671.4954 1585.7167 1918.3271 2085.9210 2194.5615 1182.3067 3246.5847 Threonate 470053.2641 656068.2650 871955.7714 225219.3468 799718.4990 1190415.4903 3805951.2257 383015.5059 1744625.9970 495863.3977 1296227.6997 1074947.8975 696062.6896 938714.6280 2731360.6083 Threonine 754476.5741 657232.6596 859411.3156 710969.6147 784268.0083 753949.0840 844617.9638 655637.3569 855440.0221 706353.8131 643098.3882 829343.6373 1324789.6582 589146.5510 1269953.9357 Thymidine 25384.8994 42510.0893 101375.1785 16014.3413 124368.0084 155755.4652 204198.1237 61721.3608 158962.2066 56213.8667 92039.9712 27239.5325 120774.3363 69045.2387 343076.3411 Thymine 66868.5857 55629.6007 30394.6829 63050.6667 28908.0410 65236.6204 36088.0482 41532.2337 33061.2982 26061.0420 40738.5416 65862.1580 28637.7050 27760.4464 48555.8954 Tryptophan 37000.0949 21793.9006 22795.8644 36170.1727 14337.2275 20019.7177 50693.4254 9254.8926 55070.1704 13001.8481 17825.0393 9793.2546 12470.2592 18147.3870 49232.6982 Tyrosine 35991.7406 85484.3071 208628.8757 37952.9614 137573.4495 179580.2375 320897.8167 107573.2228 373271.1348 129253.2459 159160.4317 87918.8298 111038.0766 165841.6407 330035.7670 UMP 15049.6278 21664.0679 24772.4328 13030.3106 25120.3084 27592.0603 29309.5612 17055.5047 30064.3129 21361.3871 26527.5179 16029.4052 24881.5636 22708.3325 39616.4836 Uracil 55474.7174 59613.3165 92873.3667 61347.7892 63145.6847 80536.5936 118726.4713 67784.5035 232280.5564 83575.5591 72884.9195 62954.7744 90359.2224 82222.1204 109144.7482 Uric acid 68386.1465 117804.1111 127216.6651 76683.6775 163427.4510 202271.9320 254149.4899 70201.9262 198513.2799 105450.4513 98802.7166 112152.2000 114607.9573 76437.3473 205066.9321 Uridine 262471.7166 409657.8737 772417.7048 168625.7538 578141.8344 783203.6158 1271153.8407 367366.0592 856722.2894 456082.8988 772804.8366 385251.9757 690293.5307 637497.8296 1263936.0730 Valine 85653.9454 172622.8040 426818.8071 86362.3139 295096.6779 425243.3744 731681.3239 236311.5228 840675.7387 263749.7836 351102.7601 213236.0087 252729.6329 329812.2253 905939.8308 Xanthine 223435.0926 318192.8183 843632.6310 172577.8161 486293.9847 633991.2563 1115631.8601 465534.5169 1305938.1621 469596.5713 602842.3698 362211.5019 475033.9971 518353.7222 1231755.8870 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 2-(a-D-Mannosyl)-3-phosphoglycerate C11516 C11516 NYU_Xin_Li_Lab 2-Keto-glutaramic acid C00940 C00940 NYU_Xin_Li_Lab 3-Hydroxy-L-proline C04397 C04397 NYU_Xin_Li_Lab 3-Indoleacetic Acid C00954 C00954 NYU_Xin_Li_Lab 3-methyl pyruvic acid C00109 C00109 NYU_Xin_Li_Lab 4-Hydroxypyridine NYU_Xin_Li_Lab 5-Aminoimidazole-4-carboxamide C04051 C04051 NYU_Xin_Li_Lab Aconitic acid C00417 C00417 NYU_Xin_Li_Lab Adenine C00147 C00147 NYU_Xin_Li_Lab Adenosine C00212 C00212 NYU_Xin_Li_Lab ADMA C03626 C03626 NYU_Xin_Li_Lab ADP C00008 C00008 NYU_Xin_Li_Lab Alanine C00041 C00041 NYU_Xin_Li_Lab Aminobutyric acid C02261 C02261 NYU_Xin_Li_Lab Aminolevulinic Acid C00430 C00430 NYU_Xin_Li_Lab AMP C00020 C00020 NYU_Xin_Li_Lab Arachidonic Acid C00219 C00219 NYU_Xin_Li_Lab Arginine C00062 C00062 NYU_Xin_Li_Lab Ascorbic acid C00072 C00072 NYU_Xin_Li_Lab Asparagine C00152 C00152 NYU_Xin_Li_Lab Aspartate C00049 C00049 NYU_Xin_Li_Lab Aspartic acid b-semialdehyde C00441 C00441 NYU_Xin_Li_Lab Butyric acid C00246 C00246 NYU_Xin_Li_Lab Cinnamic acid C10438 C10438 NYU_Xin_Li_Lab Citric acid C00158 C00158 NYU_Xin_Li_Lab Citrulline C00327 C00327 NYU_Xin_Li_Lab CMP C00055 C00055 NYU_Xin_Li_Lab Coumaric acid C00811 C00811 NYU_Xin_Li_Lab Creatine C00300 C00300 NYU_Xin_Li_Lab Creatinine C00791 C00791 NYU_Xin_Li_Lab Cysteine C00491 C00491 NYU_Xin_Li_Lab Cytidine C00475 C00475 NYU_Xin_Li_Lab Cytosine C00380 C00380 NYU_Xin_Li_Lab D-Erythrose 4-phosphate C00279 C00279 NYU_Xin_Li_Lab D-Glycerate 3-phosphate C00197 C00197 NYU_Xin_Li_Lab Dihydrouracil C00429 C00429 NYU_Xin_Li_Lab Erythrulose C02045 C02045 NYU_Xin_Li_Lab Formylmethionine C03145 C03145 NYU_Xin_Li_Lab Fucose C01019 C01019 NYU_Xin_Li_Lab Fumarate C00122 C00122 NYU_Xin_Li_Lab Glucose C00221 C00221 NYU_Xin_Li_Lab Glucose 6-phosphate C00092 C00092 NYU_Xin_Li_Lab Glucuronic acid C00191 C00191 NYU_Xin_Li_Lab Glutamate C00025 C00025 NYU_Xin_Li_Lab Glutamine C00064 C00064 NYU_Xin_Li_Lab Glutaric acid C00489 C00489 NYU_Xin_Li_Lab Glutathione C00051 C00051 NYU_Xin_Li_Lab Glutathione, oxidized C00127 C00127 NYU_Xin_Li_Lab Glyceraldehyde 3-phosphate C00118 C00118 NYU_Xin_Li_Lab Glyceric acid C00258 C00258 NYU_Xin_Li_Lab Glycerol C00116 C00116 NYU_Xin_Li_Lab Glycerol 2-phosphate C02979 C02979 NYU_Xin_Li_Lab Glycolic acid C00160 C00160 NYU_Xin_Li_Lab Guanidineacetic acid C00581 C00581 NYU_Xin_Li_Lab Guanosine C00387 C00387 NYU_Xin_Li_Lab Gulonic acid C00800 C00800 NYU_Xin_Li_Lab Histidine C00135 C00135 NYU_Xin_Li_Lab Histidinol C00860 C00860 NYU_Xin_Li_Lab Homocysteinesulfinic acid HMDB06462 NYU_Xin_Li_Lab Hydantoin-5-propionic acid C05565 C05565 NYU_Xin_Li_Lab Hydroxyhydroquinone C02814 C02814 NYU_Xin_Li_Lab Hydroxyisobutyric acid C01188 C01188 NYU_Xin_Li_Lab Hydroxy-L-glutamic acid C03079 C03079 NYU_Xin_Li_Lab Hydroxypyruvic acid C00168 C00168 NYU_Xin_Li_Lab Hypotaurine C00519 C00519 NYU_Xin_Li_Lab Hypoxanthine C00262 C00262 NYU_Xin_Li_Lab IMP C00130 C00130 NYU_Xin_Li_Lab Inosine C00294 C00294 NYU_Xin_Li_Lab Isoleucine C00407 C00407 NYU_Xin_Li_Lab ketoisovaleric acid C00141 C00141 NYU_Xin_Li_Lab Ketoleucine C00233 C00233 NYU_Xin_Li_Lab Lactic acid C01432 C01432 NYU_Xin_Li_Lab Lauric acid C02679 C02679 NYU_Xin_Li_Lab L-Homocysteic acid C16511 C16511 NYU_Xin_Li_Lab Lysine C00047 C00047 NYU_Xin_Li_Lab Maleamic acid C01596 C01596 NYU_Xin_Li_Lab Malic acid C03668 C03668 NYU_Xin_Li_Lab Mannitol C00392 C00392 NYU_Xin_Li_Lab Methionine C00073 C00073 NYU_Xin_Li_Lab Myristic acid C06424 C06424 NYU_Xin_Li_Lab N-acetylaspartate C01042 C01042 NYU_Xin_Li_Lab N-Acetylcadaverine HMDB02284 NYU_Xin_Li_Lab N-Acetyl-D-glucosamine C00140 C00140 NYU_Xin_Li_Lab N-Carbamoylputrescine C00436 C00436 NYU_Xin_Li_Lab Nicotinuric acid C05380 C05380 NYU_Xin_Li_Lab O-Phosphorylethanolamine C00346 C00346 NYU_Xin_Li_Lab Ornithine C01602 C01602 NYU_Xin_Li_Lab Oxalic acid C00209 C00209 NYU_Xin_Li_Lab Oxaloacetate C00036 C00036 NYU_Xin_Li_Lab Oxoglutaric acid C00026 C00026 NYU_Xin_Li_Lab Pantothenic Acid C00864 C00864 NYU_Xin_Li_Lab Pentadecylic acid C16537 C16537 NYU_Xin_Li_Lab Phenylalanine C00079 C00079 NYU_Xin_Li_Lab Phosphatidyl glycerol C03274 C03274 NYU_Xin_Li_Lab Phosphonopyruvate C02798 C02798 NYU_Xin_Li_Lab Pipecolic acid C00408 C00408 NYU_Xin_Li_Lab Proline C00148 C00148 NYU_Xin_Li_Lab Proline betaine C10172 C10172 NYU_Xin_Li_Lab Propionyl-L-carnitine C03017 C03017 NYU_Xin_Li_Lab Pyridoxal (Vitamin B6) C00250 C00250 NYU_Xin_Li_Lab Pyrrole-2-carboxylic acid C05942 C05942 NYU_Xin_Li_Lab Pyrroline hydroxycarboxylic acid C04281 C04281 NYU_Xin_Li_Lab Pyruvate C00022 C00022 NYU_Xin_Li_Lab Ribose C00121 C00121 NYU_Xin_Li_Lab Ribose 5-phosphate C00117 C00117 NYU_Xin_Li_Lab Sarcosine C00213 C00213 NYU_Xin_Li_Lab Sedoheptulose 7-phosphate C05382 C05382 NYU_Xin_Li_Lab Serine C00065 C00065 NYU_Xin_Li_Lab Succinic acid semialdehyde C00232 C00232 NYU_Xin_Li_Lab Sucrose C00089 C00089 NYU_Xin_Li_Lab Tartaric acid C00898 C00898 NYU_Xin_Li_Lab Taurine C00245 C00245 NYU_Xin_Li_Lab Taurocyamine C01959 C01959 NYU_Xin_Li_Lab Threonate C01620 C01620 NYU_Xin_Li_Lab Threonine C00188 C00188 NYU_Xin_Li_Lab Thymidine C00214 C00214 NYU_Xin_Li_Lab Thymine C00178 C00178 NYU_Xin_Li_Lab Tryptophan C00078 C00078 NYU_Xin_Li_Lab Tyrosine C00082 C00082 NYU_Xin_Li_Lab UMP C00105 C00105 NYU_Xin_Li_Lab Uracil C00106 C00106 NYU_Xin_Li_Lab Uric acid C00366 C00366 NYU_Xin_Li_Lab Uridine C00299 C00299 NYU_Xin_Li_Lab Valine C00183 C00183 NYU_Xin_Li_Lab Xanthine C00385 C00385 NYU_Xin_Li_Lab METABOLITES_END #END