#METABOLOMICS WORKBENCH nemkovt_20161205_094612 DATATRACK_ID:786 STUDY_ID:ST000509 ANALYSIS_ID:AN000781 PROJECT_ID:PR000382 VERSION 1 CREATED_ON December 5, 2016, 12:43 pm #PROJECT PR:PROJECT_TITLE Metabolic changes to maternal rat liver tissue during and post-pregnancy. PR:PROJECT_TYPE global MS analysis PR:PROJECT_SUMMARY Assessing metabolic changes to maternal rat liver tissue during and PR:PROJECT_SUMMARY post-pregnancy. Liver tissue was harvested post-mortem from rats or mice without PR:PROJECT_SUMMARY pregnancy (Nulliparous - NP), time course during pregnancy in days (P2-4, PR:PROJECT_SUMMARY P11-13m P18-20), lactation day 10 (LD10), in during involution of the liver (I2, PR:PROJECT_SUMMARY I4, I6, I8, I10) and 4-weeks regression after preganancy (R4). PR:INSTITUTE University of Colorado, Denver PR:LAST_NAME Nemkov PR:FIRST_NAME Travis PR:ADDRESS 12801 E 17th Avenue, RC-1 South, Rm 9403G, Aurora, CO, 80045, USA PR:EMAIL travis.nemkov@ucdenver.edu PR:PHONE 303-724-5798 #STUDY ST:STUDY_TITLE Metabolic changes to maternal rat liver tissue during and post-pregnancy ST:STUDY_SUMMARY Assessing metabolic changes to maternal rat liver tissue during and ST:STUDY_SUMMARY post-pregnancy. Liver tissue was harvested post-mortem from rats or mice without ST:STUDY_SUMMARY pregnancy (Nulliparous - NP), time course during pregnancy in days (P2-4, ST:STUDY_SUMMARY P11-13m P18-20), lactation day 10 (LD10), in during involution of the liver (I2, ST:STUDY_SUMMARY I4, I6, I8, I10) and 4-weeks regression after preganancy (R4). ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Nemkov ST:FIRST_NAME Travis ST:ADDRESS 12801 E 17th Avenue RC-1 South, Mail stop 8101 ST:EMAIL travis.nemkov@ucdenver.edu ST:PHONE 303-724-5798 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - NP_2 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_3 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_57 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_58 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_91 time_point:NP SUBJECT_SAMPLE_FACTORS - NP_102 time_point:NP SUBJECT_SAMPLE_FACTORS - P2-4_10 time_point:P2-4 SUBJECT_SAMPLE_FACTORS - P2-4_11 time_point:P2-4 SUBJECT_SAMPLE_FACTORS - P2-4_12 time_point:P2-4 SUBJECT_SAMPLE_FACTORS - P2-4_13 time_point:P2-4 SUBJECT_SAMPLE_FACTORS - P2-4_14 time_point:P2-4 SUBJECT_SAMPLE_FACTORS - P11-13_16 time_point:P11-13 SUBJECT_SAMPLE_FACTORS - P11-13_17 time_point:P11-13 SUBJECT_SAMPLE_FACTORS - P11-13_18 time_point:P11-13 SUBJECT_SAMPLE_FACTORS - P11-13_25 time_point:P11-13 SUBJECT_SAMPLE_FACTORS - P18-20_7 time_point:P18-20 SUBJECT_SAMPLE_FACTORS - P18-20_15 time_point:P18-20 SUBJECT_SAMPLE_FACTORS - P18-20_23 time_point:P18-20 SUBJECT_SAMPLE_FACTORS - P18-20_61 time_point:P18-20 SUBJECT_SAMPLE_FACTORS - P18-20_69 time_point:P18-20 SUBJECT_SAMPLE_FACTORS - P18-20_76 time_point:P18-20 SUBJECT_SAMPLE_FACTORS - LD10_9 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_22 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_31 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_99 time_point:LD10 SUBJECT_SAMPLE_FACTORS - LD10_103 time_point:LD10 SUBJECT_SAMPLE_FACTORS - I2_79 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_90 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_92 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_93 time_point:I2 SUBJECT_SAMPLE_FACTORS - I2_104 time_point:I2 SUBJECT_SAMPLE_FACTORS - I4_71 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_72 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_96 time_point:I4 SUBJECT_SAMPLE_FACTORS - I4_101 time_point:I4 SUBJECT_SAMPLE_FACTORS - I6_66 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_77 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_81 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_94 time_point:I6 SUBJECT_SAMPLE_FACTORS - I6_95 time_point:I6 SUBJECT_SAMPLE_FACTORS - I8_63 time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_67 time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_74 time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_75 time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_97 time_point:I8 SUBJECT_SAMPLE_FACTORS - I8_98 time_point:I8 SUBJECT_SAMPLE_FACTORS - I10_60 time_point:I10 SUBJECT_SAMPLE_FACTORS - I10_64 time_point:I10 SUBJECT_SAMPLE_FACTORS - I10_70 time_point:I10 SUBJECT_SAMPLE_FACTORS - I10_73 time_point:I10 SUBJECT_SAMPLE_FACTORS - R4_24 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_26 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_30 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_32 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_62 time_point:R4 SUBJECT_SAMPLE_FACTORS - R4_83 time_point:R4 #COLLECTION CO:COLLECTION_SUMMARY tissue was harvested, flash frozen in LiN2, milled with LiN2, and weighed on dry CO:COLLECTION_SUMMARY ice for metabolomics analysis #TREATMENT TR:TREATMENT_SUMMARY Tissues were harvested at the appropriate time point during or post-pregnancy #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen and milled liver tissue was suspended to 10 mg/ml in an extraction SP:SAMPLEPREP_SUMMARY solution containing methanol/acetonitrile/water at a ratio of 5:3:2 (v/v/v). SP:SAMPLEPREP_SUMMARY Suspensions were vortexed at 4C for 30 minutes and centrifuged at 10,000 g for SP:SAMPLEPREP_SUMMARY 10 minutes, 4C. Supernatants were isolated and analyzed by LC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Kinetex XB-C18 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS arbitrary units MS_METABOLITE_DATA_START Samples NP_2 NP_3 NP_57 NP_58 NP_91 NP_102 P2-4_10 P2-4_11 P2-4_12 P2-4_13 P2-4_14 P11-13_16 P11-13_17 P11-13_18 P11-13_25 P18-20_7 P18-20_15 P18-20_23 P18-20_61 P18-20_69 P18-20_76 LD10_9 LD10_22 LD10_31 LD10_99 LD10_103 I2_79 I2_90 I2_92 I2_93 I2_104 I4_71 I4_72 I4_96 I4_101 I6_66 I6_77 I6_81 I6_94 I6_95 I8_63 I8_67 I8_74 I8_75 I8_97 I8_98 I10_60 I10_64 I10_70 I10_73 R4_24 R4_26 R4_30 R4_32 R4_62 R4_83 Factors time_point:NP time_point:NP time_point:NP time_point:NP time_point:NP time_point:NP time_point:P2-4 time_point:P2-4 time_point:P2-4 time_point:P2-4 time_point:P2-4 time_point:P11-13 time_point:P11-13 time_point:P11-13 time_point:P11-13 time_point:P18-20 time_point:P18-20 time_point:P18-20 time_point:P18-20 time_point:P18-20 time_point:P18-20 time_point:LD10 time_point:LD10 time_point:LD10 time_point:LD10 time_point:LD10 time_point:I2 time_point:I2 time_point:I2 time_point:I2 time_point:I2 time_point:I4 time_point:I4 time_point:I4 time_point:I4 time_point:I6 time_point:I6 time_point:I6 time_point:I6 time_point:I6 time_point:I8 time_point:I8 time_point:I8 time_point:I8 time_point:I8 time_point:I8 time_point:I10 time_point:I10 time_point:I10 time_point:I10 time_point:R4 time_point:R4 time_point:R4 time_point:R4 time_point:R4 time_point:R4 ADP 121000.00 152000.00 133000.00 51500.00 114000.00 87000.00 154000.00 183000.00 159000.00 159000.00 248000.00 240000.00 234000.00 196000.00 219000.00 227000.00 179000.00 164000.00 234000.00 195000.00 231000.00 160000.00 200000.00 294000.00 151000.00 164000.00 180000.00 159000.00 201000.00 205000.00 202000.00 187000.00 139000.00 261000.00 299000.00 223000.00 185000.00 228000.00 342000.00 243000.00 228000.00 185000.00 190000.00 217000.00 185000.00 203000.00 236000.00 228000.00 71500.00 230000.00 181000.00 164000.00 172293.50 191760.70 200735.50 184041.60 4-Pyridoxate 382000.00 492000.00 619000.00 701000.00 534000.00 537000.00 574000.00 501000.00 476000.00 479000.00 725000.00 546000.00 650000.00 652000.00 666000.00 936000.00 622000.00 777000.00 956000.00 1170000.00 851000.00 1260000.00 1020000.00 804000.00 1310000.00 1500000.00 1160000.00 1590000.00 1530000.00 878000.00 589000.00 691000.00 534000.00 960000.00 532000.00 481000.00 823000.00 823000.00 529000.00 597000.00 548000.00 600000.00 657000.00 527000.00 774000.00 1070000.00 546000.00 684000.00 539000.00 467000.00 369000.00 438000.00 406191.30 383293.10 587666.60 498011.20 Orthophosphate 105000000.00 114000000.00 86500000.00 67700000.00 83700000.00 85700000.00 114000000.00 93400000.00 102000000.00 102000000.00 118000000.00 140000000.00 111000000.00 90500000.00 104000000.00 124000000.00 145000000.00 122000000.00 125000000.00 110000000.00 137000000.00 132000000.00 135000000.00 101000000.00 133000000.00 125000000.00 131000000.00 165000000.00 136000000.00 124000000.00 135000000.00 113000000.00 125000000.00 111000000.00 102000000.00 140000000.00 119000000.00 106000000.00 93600000.00 133000000.00 126000000.00 159000000.00 105000000.00 127000000.00 134000000.00 119000000.00 153000000.00 123000000.00 154000000.00 141000000.00 127000000.00 111000000.00 139362500.00 102985600.00 126984400.00 116660600.00 Diphosphate 6780000.00 8290000.00 5260000.00 3940000.00 4950000.00 5480000.00 8330000.00 4930000.00 7110000.00 5960000.00 7120000.00 9520000.00 5980000.00 4840000.00 5770000.00 8280000.00 8190000.00 6660000.00 7990000.00 5950000.00 10800000.00 10300000.00 9320000.00 5910000.00 9050000.00 7670000.00 7810000.00 12600000.00 8980000.00 8120000.00 10400000.00 6200000.00 7450000.00 7140000.00 6520000.00 11300000.00 7120000.00 8270000.00 7620000.00 9730000.00 10000000.00 13000000.00 7070000.00 8960000.00 9350000.00 8020000.00 13800000.00 8630000.00 12400000.00 10200000.00 8990000.00 7650000.00 11412200.00 6698458.00 8823171.00 8168910.00 D-Glucose 127000000.00 118000000.00 95300000.00 120000000.00 122000000.00 127000000.00 123000000.00 124000000.00 114000000.00 92400000.00 105000000.00 124000000.00 113000000.00 106000000.00 135000000.00 105000000.00 124000000.00 82900000.00 96400000.00 106000000.00 79500000.00 115000000.00 111000000.00 119000000.00 121000000.00 88300000.00 89900000.00 97900000.00 104000000.00 111000000.00 105000000.00 95400000.00 101000000.00 110000000.00 117000000.00 95300000.00 87200000.00 105000000.00 97100000.00 133000000.00 131000000.00 125000000.00 95000000.00 111000000.00 114000000.00 114000000.00 111000000.00 120000000.00 103000000.00 143000000.00 132000000.00 144000000.00 142340700.00 112616300.00 113656500.00 105857300.00 D-Glucose 6-phosphate 56400000.00 47900000.00 41800000.00 32600000.00 41300000.00 21500000.00 40000000.00 46500000.00 56300000.00 41500000.00 53900000.00 48900000.00 62600000.00 74800000.00 85300000.00 92700000.00 120000000.00 106000000.00 51200000.00 74500000.00 41900000.00 75600000.00 70300000.00 77400000.00 62500000.00 78800000.00 75600000.00 49800000.00 72400000.00 60800000.00 38400000.00 87400000.00 87500000.00 66800000.00 64700000.00 46800000.00 74300000.00 40800000.00 49000000.00 33100000.00 25700000.00 31000000.00 33900000.00 38700000.00 48800000.00 58000000.00 23800000.00 53600000.00 21500000.00 33500000.00 61600000.00 42300000.00 42085720.00 64760090.00 34724520.00 36125030.00 D-Fructose 1-6-bisphosphate 58900.00 49300.00 55000.00 29600.00 48300.00 28600.00 63200.00 57700.00 63300.00 68600.00 66300.00 79900.00 79200.00 85700.00 75600.00 66300.00 111000.00 93500.00 76000.00 79400.00 83300.00 69800.00 94600.00 70300.00 77500.00 75400.00 78300.00 97700.00 69600.00 68600.00 83400.00 79400.00 79900.00 69800.00 87500.00 118000.00 73000.00 61800.00 83100.00 89300.00 74100.00 97200.00 55400.00 77300.00 68100.00 78000.00 73000.00 86500.00 103000.00 79900.00 83100.00 67800.00 100030.30 118177.20 94869.77 80180.37 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 4970000.00 4800000.00 4720000.00 4960000.00 4960000.00 4590000.00 4610000.00 4070000.00 4420000.00 4220000.00 4190000.00 4410000.00 4350000.00 4150000.00 3820000.00 4020000.00 4060000.00 3710000.00 4210000.00 5280000.00 4230000.00 5960000.00 5420000.00 5440000.00 6140000.00 6180000.00 5810000.00 5190000.00 4750000.00 5320000.00 4610000.00 4820000.00 4170000.00 4890000.00 4940000.00 4570000.00 4910000.00 4580000.00 5060000.00 5450000.00 4910000.00 4800000.00 4740000.00 5150000.00 4800000.00 4770000.00 4920000.00 4880000.00 4520000.00 4800000.00 5070000.00 4430000.00 4335772.00 5023886.00 4861020.00 4851326.00 Pyruvate 3690000.00 3700000.00 3920000.00 2870000.00 4060000.00 3370000.00 3250000.00 3440000.00 2840000.00 4080000.00 4190000.00 3740000.00 3490000.00 3170000.00 3550000.00 3840000.00 3300000.00 3660000.00 4450000.00 3610000.00 3780000.00 3890000.00 3710000.00 3430000.00 3970000.00 4310000.00 3620000.00 3240000.00 3460000.00 3680000.00 4390000.00 3540000.00 3500000.00 3820000.00 4200000.00 3500000.00 3630000.00 3890000.00 3700000.00 4010000.00 3300000.00 2900000.00 3970000.00 3480000.00 4030000.00 3480000.00 3080000.00 3230000.00 3730000.00 3550000.00 3430000.00 3970000.00 3658278.00 3833510.00 3868923.00 3560384.00 Lactate 382000000.00 363000000.00 389000000.00 230000000.00 423000000.00 308000000.00 327000000.00 345000000.00 263000000.00 436000000.00 438000000.00 366000000.00 367000000.00 300000000.00 347000000.00 366000000.00 319000000.00 352000000.00 438000000.00 333000000.00 386000000.00 365000000.00 356000000.00 314000000.00 382000000.00 388000000.00 356000000.00 297000000.00 340000000.00 325000000.00 444000000.00 314000000.00 314000000.00 347000000.00 385000000.00 298000000.00 327000000.00 370000000.00 341000000.00 374000000.00 287000000.00 232000000.00 354000000.00 288000000.00 381000000.00 338000000.00 256000000.00 292000000.00 336000000.00 312000000.00 310000000.00 213000000.00 333356900.00 329839300.00 364933400.00 307885500.00 2-Oxoglutarate 512000.00 599000.00 564000.00 461000.00 534000.00 472000.00 429000.00 484000.00 722000.00 602000.00 519000.00 327000.00 427000.00 431000.00 537000.00 535000.00 532000.00 537000.00 565000.00 511000.00 554000.00 430000.00 423000.00 499000.00 532000.00 442000.00 531000.00 584000.00 578000.00 444000.00 388000.00 544000.00 441000.00 276000.00 296000.00 477000.00 517000.00 564000.00 367000.00 236000.00 615000.00 529000.00 418000.00 360000.00 454000.00 450000.00 572000.00 518000.00 597000.00 487000.00 440000.00 447000.00 625960.80 607753.10 467738.30 420253.40 Succinate 35900000.00 29600000.00 27100000.00 27900000.00 34100000.00 21100000.00 13900000.00 27100000.00 18300000.00 27500000.00 27600000.00 21000000.00 26100000.00 32400000.00 32000000.00 42000000.00 38400000.00 35500000.00 31800000.00 30000000.00 30000000.00 33500000.00 32500000.00 39200000.00 31400000.00 34000000.00 22900000.00 28100000.00 28900000.00 32100000.00 26600000.00 28400000.00 20400000.00 28000000.00 32400000.00 18100000.00 22200000.00 24200000.00 15200000.00 19900000.00 20100000.00 14800000.00 21200000.00 23300000.00 22600000.00 24600000.00 22100000.00 30700000.00 17900000.00 22100000.00 21900000.00 20400000.00 14964940.00 24225080.00 23921590.00 19054040.00 Fumarate 957000.00 757000.00 616000.00 432000.00 847000.00 890000.00 1180000.00 952000.00 838000.00 968000.00 908000.00 1410000.00 1020000.00 1110000.00 1050000.00 1610000.00 1030000.00 826000.00 1050000.00 458000.00 795000.00 613000.00 1470000.00 736000.00 979000.00 922000.00 807000.00 767000.00 525000.00 596000.00 565000.00 714000.00 641000.00 510000.00 533000.00 641000.00 596000.00 1070000.00 632000.00 1030000.00 966000.00 1080000.00 618000.00 553000.00 864000.00 517000.00 868000.00 875000.00 1410000.00 1030000.00 1130000.00 1020000.00 1536103.00 1112222.00 910495.80 1361887.00 Malate 15400000.00 11000000.00 9410000.00 5750000.00 13000000.00 13600000.00 19600000.00 15300000.00 13800000.00 15300000.00 13900000.00 22200000.00 15800000.00 18000000.00 16700000.00 26200000.00 17500000.00 12900000.00 17400000.00 8080000.00 12700000.00 9970000.00 24000000.00 12100000.00 15500000.00 15600000.00 12600000.00 12300000.00 8890000.00 9380000.00 9750000.00 11400000.00 10100000.00 8680000.00 8560000.00 10100000.00 10100000.00 17500000.00 10900000.00 17400000.00 16200000.00 19000000.00 11200000.00 8890000.00 13900000.00 8740000.00 13500000.00 13700000.00 22000000.00 15400000.00 17800000.00 16900000.00 21646440.00 18293230.00 14127020.00 21431280.00 Oxaloacetate 278000.00 321000.00 309000.00 297000.00 318000.00 310000.00 310000.00 328000.00 289000.00 324000.00 331000.00 337000.00 307000.00 327000.00 346000.00 317000.00 316000.00 335000.00 306000.00 400000.00 326000.00 332000.00 388000.00 344000.00 321000.00 378000.00 339000.00 346000.00 349000.00 296000.00 372000.00 364000.00 312000.00 360000.00 352000.00 374000.00 370000.00 378000.00 355000.00 372000.00 368000.00 375000.00 399000.00 392000.00 405000.00 390000.00 413000.00 398000.00 377000.00 384000.00 364000.00 314000.00 364048.60 393796.60 399056.80 388699.90 6-Phospho-D-gluconate 60800.00 59200.00 50400.00 43700.00 51900.00 25100.00 41100.00 54500.00 75400.00 48300.00 61900.00 52000.00 64800.00 68500.00 81800.00 85700.00 77600.00 104000.00 48700.00 89000.00 51100.00 75900.00 86500.00 88600.00 62900.00 83100.00 68500.00 74900.00 75300.00 67700.00 39600.00 91200.00 92600.00 94900.00 76000.00 77300.00 72600.00 58900.00 66300.00 50800.00 46100.00 61600.00 63100.00 55700.00 68300.00 71600.00 55600.00 67100.00 34900.00 58100.00 68900.00 64100.00 62033.25 84049.23 52330.94 60830.97 D-Glucono-1-5-lactone 6-phosphate 877000.00 771000.00 603000.00 494000.00 646000.00 348000.00 592000.00 612000.00 867000.00 656000.00 787000.00 774000.00 943000.00 1160000.00 1440000.00 1600000.00 1840000.00 1860000.00 897000.00 1250000.00 628000.00 1330000.00 1230000.00 1340000.00 1090000.00 1290000.00 1280000.00 921000.00 1270000.00 1090000.00 651000.00 1490000.00 1530000.00 1200000.00 1170000.00 814000.00 1410000.00 762000.00 932000.00 686000.00 473000.00 545000.00 672000.00 696000.00 881000.00 1130000.00 435000.00 968000.00 434000.00 616000.00 1140000.00 903000.00 800563.10 1351787.00 649120.10 631275.80 D-Erythrose 4-phosphate 615000.00 485000.00 362000.00 324000.00 418000.00 230000.00 421000.00 442000.00 519000.00 402000.00 493000.00 519000.00 590000.00 746000.00 795000.00 792000.00 1170000.00 1030000.00 488000.00 736000.00 410000.00 718000.00 618000.00 735000.00 632000.00 747000.00 786000.00 516000.00 725000.00 519000.00 323000.00 850000.00 867000.00 644000.00 591000.00 460000.00 799000.00 410000.00 527000.00 353000.00 273000.00 323000.00 388000.00 374000.00 533000.00 541000.00 241000.00 528000.00 232000.00 372000.00 573000.00 424000.00 477423.60 754323.00 373527.20 388928.30 Sedoheptulose 7-phosphate 20200000.00 16600000.00 9180000.00 10400000.00 11600000.00 8320000.00 22700000.00 13500000.00 20700000.00 11700000.00 14700000.00 19800000.00 19300000.00 17500000.00 24900000.00 24000000.00 32300000.00 24800000.00 15800000.00 18000000.00 9820000.00 17500000.00 26800000.00 22500000.00 16100000.00 18100000.00 18300000.00 15900000.00 20800000.00 16200000.00 12600000.00 21700000.00 18800000.00 14900000.00 16000000.00 13400000.00 16700000.00 14000000.00 16000000.00 17400000.00 9640000.00 16300000.00 11900000.00 11000000.00 16400000.00 14100000.00 12100000.00 14600000.00 10300000.00 10800000.00 20600000.00 14100000.00 22967320.00 23975590.00 9971030.00 14443480.00 alpha-D-Ribose 1-phosphate 13300000.00 11000000.00 7160000.00 5750000.00 11400000.00 9670000.00 19700000.00 7720000.00 10600000.00 10100000.00 9930000.00 14600000.00 11200000.00 11800000.00 11500000.00 15400000.00 13100000.00 9770000.00 12400000.00 8660000.00 11700000.00 9920000.00 18200000.00 10000000.00 9350000.00 8900000.00 8030000.00 10100000.00 8650000.00 9990000.00 13200000.00 8180000.00 8340000.00 6720000.00 8710000.00 13900000.00 6950000.00 13100000.00 16400000.00 19900000.00 13900000.00 16400000.00 15100000.00 11300000.00 15100000.00 11800000.00 17800000.00 10600000.00 19300000.00 14800000.00 19900000.00 15800000.00 25636260.00 19702390.00 12342710.00 22945710.00 5-Phospho-alpha-D-ribose 1-diphosphate 296000.00 310000.00 344000.00 336000.00 299000.00 383000.00 223000.00 349000.00 262000.00 328000.00 338000.00 349000.00 278000.00 185000.00 230000.00 221000.00 183000.00 212000.00 299000.00 267000.00 428000.00 281000.00 239000.00 251000.00 372000.00 273000.00 248000.00 378000.00 261000.00 272000.00 486000.00 209000.00 238000.00 283000.00 300000.00 389000.00 294000.00 408000.00 338000.00 391000.00 473000.00 401000.00 388000.00 440000.00 368000.00 321000.00 559000.00 360000.00 458000.00 446000.00 313000.00 333000.00 406057.20 309474.60 446548.80 380314.70 Ascorbate 7630000.00 15800000.00 7650000.00 7360000.00 12400000.00 7280000.00 10100000.00 8780000.00 16900000.00 17200000.00 12600000.00 6740000.00 7010000.00 9170000.00 7230000.00 13200000.00 19600000.00 17000000.00 16300000.00 7860000.00 19400000.00 8570000.00 7750000.00 6140000.00 7220000.00 14000000.00 15900000.00 10400000.00 11000000.00 5750000.00 2530000.00 18300000.00 7550000.00 3610000.00 3340000.00 8450000.00 8620000.00 7420000.00 4810000.00 3420000.00 6650000.00 10600000.00 3310000.00 6110000.00 5630000.00 3990000.00 11400000.00 8060000.00 10600000.00 3440000.00 4480000.00 4300000.00 6957944.00 4474558.00 5725388.00 3650966.00 Dehydroascorbate 6120000.00 8210000.00 7110000.00 6340000.00 5960000.00 6550000.00 5140000.00 6570000.00 10200000.00 6690000.00 7160000.00 4260000.00 5700000.00 5590000.00 6870000.00 7290000.00 7720000.00 6290000.00 8520000.00 6480000.00 7060000.00 5400000.00 5190000.00 6090000.00 7220000.00 6050000.00 8320000.00 7630000.00 7420000.00 4880000.00 4320000.00 7880000.00 6120000.00 3660000.00 3180000.00 5380000.00 6560000.00 7940000.00 4310000.00 3360000.00 7940000.00 5680000.00 4480000.00 4970000.00 4720000.00 5210000.00 7700000.00 6460000.00 6540000.00 5790000.00 5010000.00 5270000.00 7801996.00 6912398.00 6322560.00 5035604.00 3-Phosphonooxypyruvate 10300.00 23400.00 15500.00 11500.00 12000.00 19300.00 14600.00 16600.00 22600.00 25800.00 12500.00 9900.00 19400.00 14400.00 14900.00 25700.00 23000.00 26300.00 26700.00 20300.00 25200.00 15400.00 12000.00 23900.00 15400.00 24000.00 28300.00 15100.00 12600.00 13000.00 4800.00 22100.00 12400.00 10000.00 9440.00 14800.00 19100.00 21200.00 9970.00 6600.00 21600.00 18900.00 11700.00 9090.00 15000.00 15000.00 25200.00 27900.00 27500.00 10700.00 13500.00 9050.00 21958.65 15853.67 18527.99 17453.85 3-Sulfino-L-alanine 713000.00 800000.00 520000.00 737000.00 558000.00 546000.00 840000.00 743000.00 829000.00 500000.00 691000.00 797000.00 632000.00 850000.00 726000.00 588000.00 688000.00 630000.00 757000.00 616000.00 914000.00 680000.00 512000.00 540000.00 584000.00 604000.00 711000.00 710000.00 695000.00 770000.00 660000.00 691000.00 810000.00 610000.00 559000.00 557000.00 543000.00 590000.00 484000.00 583000.00 489000.00 707000.00 459000.00 580000.00 413000.00 530000.00 449000.00 448000.00 568000.00 604000.00 424000.00 593000.00 568867.80 418755.80 731028.80 394543.90 3-Sulfocatechol 0.00 0.00 1270.00 0.00 2000.00 22000.00 2800.00 16700.00 24800.00 31100.00 16000.00 22700.00 20600.00 54400.00 82200.00 6910.00 33200.00 14200.00 46400.00 25700.00 71500.00 67500.00 46200.00 69700.00 35600.00 62100.00 121000.00 23100.00 47400.00 60900.00 87500.00 120000.00 158000.00 107000.00 64700.00 84200.00 64800.00 50100.00 56300.00 65700.00 33500.00 25900.00 30100.00 34600.00 4950.00 57200.00 7790.00 27000.00 19900.00 38100.00 53000.00 21400.00 38769.18 76112.62 45672.34 17207.47 sn-Glycerol 3-phosphate 127000000.00 119000000.00 139000000.00 115000000.00 158000000.00 125000000.00 81300000.00 133000000.00 92600000.00 160000000.00 162000000.00 147000000.00 165000000.00 179000000.00 131000000.00 136000000.00 133000000.00 138000000.00 129000000.00 153000000.00 151000000.00 138000000.00 119000000.00 113000000.00 115000000.00 140000000.00 159000000.00 130000000.00 149000000.00 156000000.00 108000000.00 205000000.00 188000000.00 149000000.00 152000000.00 157000000.00 170000000.00 182000000.00 165000000.00 160000000.00 158000000.00 105000000.00 164000000.00 176000000.00 183000000.00 178000000.00 159000000.00 192000000.00 177000000.00 154000000.00 165000000.00 131000000.00 152287500.00 129786400.00 157962200.00 176199200.00 Ethanolamine phosphate 2990000.00 3370000.00 3590000.00 3980000.00 4080000.00 4290000.00 4480000.00 4900000.00 5110000.00 2700000.00 4420000.00 5960000.00 5190000.00 4570000.00 4090000.00 4130000.00 5110000.00 2960000.00 5030000.00 3860000.00 5590000.00 2380000.00 2430000.00 2160000.00 2540000.00 2710000.00 4140000.00 3780000.00 3180000.00 4210000.00 3220000.00 4200000.00 8420000.00 4040000.00 4770000.00 4030000.00 4580000.00 3920000.00 3530000.00 5180000.00 5960000.00 5180000.00 4040000.00 6820000.00 5300000.00 3970000.00 5370000.00 6400000.00 5260000.00 5790000.00 3810000.00 4400000.00 3459081.00 1662499.00 5186802.00 3298560.00 N-Methylethanolamine phosphate 530000.00 473000.00 425000.00 213000.00 390000.00 245000.00 498000.00 451000.00 268000.00 460000.00 564000.00 550000.00 694000.00 656000.00 841000.00 471000.00 576000.00 475000.00 373000.00 600000.00 514000.00 551000.00 736000.00 552000.00 492000.00 340000.00 453000.00 541000.00 676000.00 515000.00 701000.00 379000.00 397000.00 909000.00 961000.00 462000.00 437000.00 464000.00 530000.00 949000.00 698000.00 392000.00 699000.00 450000.00 676000.00 864000.00 618000.00 661000.00 547000.00 935000.00 834000.00 651000.00 783333.50 872799.90 624665.20 815112.50 sn-glycero-3-Phosphoethanolamine 70900000.00 29300000.00 44800000.00 53600000.00 60600000.00 68500000.00 41500000.00 54700000.00 54200000.00 23800000.00 45400000.00 63600000.00 45400000.00 44300000.00 71900000.00 10700000.00 17400000.00 5150000.00 16500000.00 41100000.00 20700000.00 45300000.00 27800000.00 39800000.00 97800000.00 50100000.00 38200000.00 37800000.00 52100000.00 88600000.00 40100000.00 78400000.00 73400000.00 77500000.00 61200000.00 30000000.00 47800000.00 55000000.00 56200000.00 73300000.00 92600000.00 59900000.00 54900000.00 82400000.00 77800000.00 74600000.00 38000000.00 84400000.00 34900000.00 51800000.00 73500000.00 56800000.00 54300500.00 26251240.00 60208300.00 62468720.00 Acetoacetate 13100000.00 12800000.00 10500000.00 12000000.00 13100000.00 14000000.00 13600000.00 13700000.00 11800000.00 10700000.00 12000000.00 13100000.00 12400000.00 11600000.00 15000000.00 11800000.00 13700000.00 9630000.00 10700000.00 11700000.00 9270000.00 13500000.00 11400000.00 13400000.00 13200000.00 9740000.00 9580000.00 11300000.00 11000000.00 12100000.00 11600000.00 10400000.00 11300000.00 12200000.00 13300000.00 10200000.00 9780000.00 11900000.00 11400000.00 13000000.00 14000000.00 13700000.00 10700000.00 11600000.00 12400000.00 12500000.00 12400000.00 13900000.00 11800000.00 15800000.00 14500000.00 16400000.00 15720260.00 12601540.00 12930740.00 11996620.00 Butanoic acid 220000.00 214000.00 160000.00 153000.00 206000.00 142000.00 151000.00 190000.00 153000.00 189000.00 197000.00 155000.00 222000.00 178000.00 235000.00 210000.00 236000.00 130000.00 130000.00 185000.00 131000.00 158000.00 226000.00 191000.00 208000.00 152000.00 117000.00 175000.00 185000.00 191000.00 180000.00 185000.00 130000.00 223000.00 239000.00 180000.00 133000.00 191000.00 170000.00 220000.00 263000.00 204000.00 173000.00 160000.00 242000.00 188000.00 206000.00 183000.00 154000.00 208000.00 243000.00 296000.00 257465.50 199530.70 206976.00 152444.40 Peptide tryptophan 2440000.00 2300000.00 2390000.00 2530000.00 2210000.00 2020000.00 1820000.00 1820000.00 2140000.00 1870000.00 2250000.00 1350000.00 1290000.00 1410000.00 1660000.00 1210000.00 2020000.00 1230000.00 1230000.00 1910000.00 1380000.00 939000.00 495000.00 316000.00 626000.00 1150000.00 827000.00 428000.00 671000.00 398000.00 317000.00 1460000.00 593000.00 361000.00 432000.00 519000.00 493000.00 555000.00 633000.00 461000.00 746000.00 1250000.00 603000.00 1640000.00 935000.00 768000.00 1590000.00 1020000.00 813000.00 683000.00 1010000.00 913000.00 1053804.00 723946.30 1578283.00 794693.50 Muramic acid 246000.00 269000.00 241000.00 183000.00 171000.00 153000.00 229000.00 193000.00 216000.00 180000.00 178000.00 140000.00 155000.00 137000.00 184000.00 273000.00 248000.00 224000.00 246000.00 171000.00 195000.00 211000.00 114000.00 134000.00 105000.00 78200.00 212000.00 163000.00 154000.00 199000.00 103000.00 185000.00 173000.00 163000.00 197000.00 158000.00 217000.00 115000.00 215000.00 167000.00 174000.00 192000.00 167000.00 166000.00 131000.00 194000.00 174000.00 234000.00 148000.00 127000.00 170000.00 248000.00 213464.80 252728.80 179736.50 174808.40 3-Phospho-D-erythronate 1490000.00 1420000.00 1310000.00 1170000.00 1630000.00 1140000.00 804000.00 1270000.00 942000.00 1490000.00 1480000.00 1340000.00 1510000.00 1680000.00 1360000.00 1620000.00 1640000.00 1560000.00 1540000.00 1670000.00 1680000.00 1740000.00 1460000.00 1440000.00 1390000.00 1660000.00 1740000.00 1580000.00 1660000.00 1760000.00 1250000.00 2160000.00 1900000.00 1620000.00 1760000.00 1670000.00 1660000.00 1790000.00 1620000.00 1640000.00 1670000.00 990000.00 1720000.00 1920000.00 1760000.00 1840000.00 1710000.00 1950000.00 1720000.00 1630000.00 1690000.00 1530000.00 1582662.00 1173103.00 1847720.00 1641220.00 Catechin 4380000.00 2180000.00 1430000.00 1470000.00 2440000.00 1830000.00 3140000.00 1940000.00 1680000.00 1520000.00 2130000.00 2570000.00 2690000.00 2270000.00 3550000.00 4110000.00 6740000.00 2210000.00 2880000.00 2090000.00 1520000.00 3300000.00 3640000.00 3930000.00 2880000.00 1520000.00 1030000.00 2160000.00 2330000.00 2750000.00 3150000.00 1270000.00 1680000.00 1510000.00 1520000.00 893000.00 640000.00 1720000.00 2210000.00 2670000.00 1840000.00 1800000.00 1840000.00 1610000.00 1880000.00 3120000.00 1780000.00 1280000.00 1210000.00 1570000.00 3240000.00 2660000.00 3895546.00 3292680.00 1401746.00 2342305.00 D-Alanyl-alanyl-poly(glycerolphosphate) 33000.00 35800.00 38000.00 79000.00 36100.00 60500.00 27900.00 72200.00 30200.00 31700.00 24800.00 76900.00 73700.00 70300.00 70800.00 416000.00 334000.00 99100.00 308000.00 49900.00 99300.00 23800.00 11600.00 10400.00 19800.00 11000.00 23400.00 10000.00 20300.00 10600.00 31000.00 9740.00 34100.00 54800.00 74200.00 12700.00 47100.00 8590.00 39900.00 84200.00 80800.00 108000.00 50100.00 60800.00 50500.00 43100.00 75300.00 88500.00 81400.00 108000.00 77300.00 136000.00 79255.15 44963.98 30915.69 90634.10 alpha-N-Peptidyl-L-glutamine 174000.00 147000.00 75100.00 150000.00 141000.00 242000.00 288000.00 83100.00 276000.00 216000.00 143000.00 406000.00 178000.00 110000.00 139000.00 196000.00 154000.00 145000.00 198000.00 62100.00 169000.00 180000.00 350000.00 169000.00 106000.00 87100.00 94800.00 46900.00 81800.00 109000.00 159000.00 33400.00 46900.00 47000.00 84700.00 125000.00 61400.00 226000.00 223000.00 227000.00 109000.00 269000.00 143000.00 185000.00 158000.00 99400.00 329000.00 144000.00 169000.00 181000.00 146000.00 164000.00 218352.10 123847.60 175073.20 160082.50 S-Acylglutathione 2440000.00 2230000.00 2550000.00 3170000.00 4880000.00 3000000.00 4050000.00 3950000.00 3540000.00 4480000.00 9040000.00 2330000.00 5460000.00 2550000.00 4040000.00 2020000.00 1940000.00 2110000.00 2830000.00 5470000.00 3250000.00 1550000.00 2490000.00 1670000.00 2100000.00 1960000.00 4330000.00 2360000.00 1990000.00 1960000.00 2420000.00 9760000.00 3040000.00 4170000.00 2400000.00 2990000.00 2880000.00 3520000.00 1660000.00 3740000.00 2600000.00 3370000.00 2400000.00 2550000.00 3650000.00 2800000.00 3250000.00 2980000.00 2580000.00 3040000.00 2100000.00 1650000.00 2686455.00 1137896.00 2588461.00 4028762.00 N-Amidino-L-aspartate 301000.00 397000.00 283000.00 298000.00 211000.00 246000.00 204000.00 330000.00 254000.00 273000.00 196000.00 320000.00 216000.00 317000.00 312000.00 620000.00 453000.00 441000.00 419000.00 211000.00 224000.00 272000.00 947000.00 657000.00 114000.00 230000.00 150000.00 40100.00 88900.00 64500.00 127000.00 112000.00 53100.00 91000.00 60300.00 125000.00 113000.00 107000.00 89900.00 125000.00 99700.00 126000.00 112000.00 105000.00 122000.00 116000.00 142000.00 155000.00 281000.00 94300.00 267000.00 219000.00 198175.80 280598.30 211505.10 139665.60 threo-3-Hydroxy-L-aspartate 455000.00 481000.00 498000.00 607000.00 552000.00 522000.00 693000.00 680000.00 590000.00 323000.00 559000.00 628000.00 675000.00 691000.00 640000.00 535000.00 521000.00 518000.00 559000.00 827000.00 459000.00 512000.00 453000.00 504000.00 779000.00 459000.00 1040000.00 1060000.00 933000.00 997000.00 598000.00 616000.00 927000.00 538000.00 482000.00 531000.00 392000.00 558000.00 508000.00 451000.00 626000.00 925000.00 485000.00 621000.00 605000.00 423000.00 640000.00 818000.00 523000.00 670000.00 510000.00 514000.00 493543.20 393303.60 660527.90 495012.30 Oxalosuccinate 17500.00 32600.00 45500.00 64900.00 58200.00 43300.00 19400.00 42600.00 32800.00 49200.00 21700.00 11200.00 12400.00 33700.00 25800.00 16700.00 57100.00 10100.00 35200.00 18900.00 35700.00 12500.00 11000.00 9650.00 13000.00 21000.00 59800.00 40200.00 24700.00 44700.00 9070.00 39100.00 22300.00 14300.00 2960.00 14800.00 20900.00 45700.00 11000.00 1810.00 38500.00 30200.00 16400.00 15000.00 21200.00 51100.00 56500.00 36900.00 65000.00 30600.00 23600.00 11100.00 30635.90 11923.93 27532.67 15301.67 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID ADP C00008 4-Pyridoxate C00847 Orthophosphate C00009 Diphosphate C00013 D-Glucose C00031 D-Glucose 6-phosphate C02965 D-Fructose 1-6-bisphosphate C00354 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 Pyruvate C00022 Lactate C01432 2-Oxoglutarate C00026 Succinate C00042 Fumarate C00122 Malate C00149 Oxaloacetate C00036 6-Phospho-D-gluconate C00345 D-Glucono-1-5-lactone 6-phosphate C01236 D-Erythrose 4-phosphate C00279 Sedoheptulose 7-phosphate C05382 alpha-D-Ribose 1-phosphate C00620 5-Phospho-alpha-D-ribose 1-diphosphate C00119 Ascorbate C00072 Dehydroascorbate C05422 3-Phosphonooxypyruvate C03232 3-Sulfino-L-alanine C00606 3-Sulfocatechol C06336 sn-Glycerol 3-phosphate C00093 Ethanolamine phosphate C00346 N-Methylethanolamine phosphate C01210 sn-glycero-3-Phosphoethanolamine C01233 Acetoacetate C00164 Butanoic acid C00246 Peptide tryptophan C02732 Muramic acid C06470 3-Phospho-D-erythronate C03356 Catechin C17590 D-Alanyl-alanyl-poly(glycerolphosphate) C04457 alpha-N-Peptidyl-L-glutamine C03905 S-Acylglutathione C02589 N-Amidino-L-aspartate C03139 threo-3-Hydroxy-L-aspartate C11511 Oxalosuccinate C05379 METABOLITES_END #END