#METABOLOMICS WORKBENCH michaelsa93_20151124_9790691_mwtab.txt DATATRACK_ID:438 efahy_20160119_123413 STUDY_ID:ST000326 ANALYSIS_ID:AN000519 PROJECT_ID:PR000256 VERSION 1 CREATED_ON January 15, 2016, 12:53 pm #PROJECT PR:PROJECT_TITLE Role of medium in bacterial growth PR:PROJECT_SUMMARY Experiment to test how different growth mediums affect bacterial growth. The PR:PROJECT_SUMMARY supernatants of 17 strains of bacteria (10 grown in one medium and 7 grown in PR:PROJECT_SUMMARY another medium) were submitted for metabolite analysis. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE U24DK097154 #STUDY ST:STUDY_TITLE Role of medium in bacterial growth (HILIC chromatography) ST:STUDY_SUMMARY Experiment to test how different growth mediums affect bacterial growth. The ST:STUDY_SUMMARY supernatants of 17 strains of bacteria (10 grown in one medium and 7 grown in ST:STUDY_SUMMARY another medium) were submitted for metabolite analysis. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 38 #SUBJECT SU:SUBJECT_TYPE Cells SU:SUBJECT_SPECIES Bacteria #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - SA001 labeltype:E | label:E1 SUBJECT_SAMPLE_FACTORS - SA002 labeltype:E | label:E2 SUBJECT_SAMPLE_FACTORS - SA003 labeltype:E | label:E3 SUBJECT_SAMPLE_FACTORS - SA004 labeltype:E | label:E4 SUBJECT_SAMPLE_FACTORS - SA005 labeltype:E | label:E5 SUBJECT_SAMPLE_FACTORS - SA006 labeltype:E | label:E6 SUBJECT_SAMPLE_FACTORS - SA007 labeltype:E | label:E7 SUBJECT_SAMPLE_FACTORS - SA008 labeltype:E | label:E8 SUBJECT_SAMPLE_FACTORS - SA009 labeltype:E | label:E9 SUBJECT_SAMPLE_FACTORS - SA010 labeltype:E | label:E10 SUBJECT_SAMPLE_FACTORS - SA011 labeltype:E | label:E11 SUBJECT_SAMPLE_FACTORS - SA012 labeltype:A | label:A1 SUBJECT_SAMPLE_FACTORS - SA013 labeltype:A | label:A2 SUBJECT_SAMPLE_FACTORS - SA014 labeltype:A | label:A3 SUBJECT_SAMPLE_FACTORS - SA015 labeltype:A | label:A4 SUBJECT_SAMPLE_FACTORS - SA016 labeltype:A | label:A5 SUBJECT_SAMPLE_FACTORS - SA017 labeltype:A | label:A6 SUBJECT_SAMPLE_FACTORS - SA018 labeltype:A | label:A7 SUBJECT_SAMPLE_FACTORS - SA019 labeltype:A | label:A8 #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE spent culture supernatant #TREATMENT TR:TREATMENT_SUMMARY There are 2 treatments. Each sample is a supernatant from a different bacterial TR:TREATMENT_SUMMARY strain grown in culture.There are a total of 17 strains, 10 of which are grown TR:TREATMENT_SUMMARY in one type of medium and 7 are grown in another type of medium. Supernatants TR:TREATMENT_SUMMARY from the 2 types of media are also submitted for analysis. TR:TREATMENT_PROTOCOL_FILENAME StudyDesign_NadirMahmood_072914.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. After quenching the cells add 1 X 106 dried cells to 1.5 ml eppendorff tube. SP:SAMPLEPREP_SUMMARY 2. Place the eppendorf tube with cells on dry ice for 20 minutes or til the SP:SAMPLEPREP_SUMMARY cells are completely frozen and ice for 20 minutes, till they are completely SP:SAMPLEPREP_SUMMARY thawed. Repeat this step twice. 3. Add 1ml of extraction solvent which has been SP:SAMPLEPREP_SUMMARY pre-chilled using the ThermoElectron Neslab RTE 740 cooling bath set to -20°C. SP:SAMPLEPREP_SUMMARY to the ependorff tube with cells. 4. Repeat step 2 twice with the extraction SP:SAMPLEPREP_SUMMARY solvent. 5. Vortex the sample for 10s and shake for 5min at 4°C using the SP:SAMPLEPREP_SUMMARY Orbital Mixing Chilling/Heating plate. Centrifuge samples for 2min at 14000 rcf SP:SAMPLEPREP_SUMMARY using the centrifuge Eppendorf 5415 D. 6. Aliquot two 500µL portions of the SP:SAMPLEPREP_SUMMARY supernatant. One for analysis and one for backup. Store one aliquot in the SP:SAMPLEPREP_SUMMARY -20°C freezer as a backup. 7. Evaporate one 500µL aliquot of the sample in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator to complete dryness. 8. Submit to SP:SAMPLEPREP_SUMMARY derivatization SP:SAMPLEPREP_PROTOCOL_FILENAME SOP Extraction of Cell pellets.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY UPLC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Unspecified CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) CH:FLOW_GRADIENT 100% B to 30% B CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 45 C CH:METHODS_FILENAME Data Dictionary Fiehn laboratory_HILIC QTOF MS.pdf CH:SOLVENT_A "Ultrapure water with 10 mM ammonium formiate + CH:SOLVENT_B "95:5 v/v acetonitrile:ultrapure water w/ 10 mM CH:COLUMN_PRESSURE 200-700 bar CH:INTERNAL_STANDARD See data dictionary CH:RETENTION_TIME See data dictionary CH:SAMPLE_INJECTION 3 uL CH:ANALYTICAL_TIME 14 min CH:CAPILLARY_VOLTAGE 4500 CH:TIME_PROGRAM 16.75 min CH:WEAK_WASH_SOLVENT_NAME 1:1 ACN:H2O CH:WEAK_WASH_VOLUME 5 seconds CH:STRONG_WASH_SOLVENT_NAME 1:1 ACN:H2O CH:TARGET_SAMPLE_TEMPERATURE Autosampler temp 4 C CH:RANDOMIZATION_ORDER Excel #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:DETECTOR_TYPE TOF MCP AN:SOFTWARE_VERSION MassHunter AN:DATA_FORMAT .d #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Lipidomics runs are MS1 data; Identifications made from pooled MS/MS runs MS:CAPILLARY_VOLTAGE 3500 MS:COLLISION_GAS Nitrogen MS:DRY_GAS_FLOW 8 l/min MS:DRY_GAS_TEMP 325 MS:FRAGMENT_VOLTAGE 120 MS:FRAGMENTATION_METHOD Auto MS/MS MS:ION_SOURCE_TEMPERATURE 325 MS:ION_SPRAY_VOLTAGE 1000 MS:IONIZATION Pos MS:PRECURSOR_TYPE Intact Molecule MS:REAGENT_GAS Nitrogen MS:SOURCE_TEMPERATURE 325 C MS:DESOLVATION_GAS_FLOW 11 l/min MS:DESOLVATION_TEMPERATURE 350 C MS:NEBULIZER 35 psig MS:OCTPOLE_VOLTAGE 750 MS:RESOLUTION_SETTING Extended Dynamic Range MS:SCAN_RANGE_MOVERZ 60-1700 Da MS:SCANNING_CYCLE 2 Hz MS:SCANNING_RANGE 60-1700 Da MS:SKIMMER_VOLTAGE 65 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples SA001 SA002 SA003 SA004 SA005 SA006 SA007 SA008 SA009 SA010 SA011 SA012 SA013 SA014 SA015 SA016 SA017 SA018 SA019 Factors labeltype:E labeltype:E labeltype:E labeltype:E labeltype:E labeltype:E labeltype:E labeltype:E labeltype:E labeltype:E0 labeltype:E1 labeltype:A labeltype:A labeltype:A labeltype:A labeltype:A labeltype:A labeltype:A labeltype:A Acylcarnitine (C10:0) 37290 44567 41395 35348 35284 48663 41015 41570 32058 43837 Acylcarnitine (C18:0) 14339 18405 14045 21876 17847 18802 4926 5160 31969 Acylcarnitine (C2:0) 941995 811914 837935 792941 841031 749850 752686 748282 711815 792231 753621 2870 2581 2365 3577 2506 4799 2501 5531 Acylcarnitine (C6:0) 238641 245117 240198 254415 205316 236657 265757 255573 241149 253356 246567 Arginine 707881 652279 595820 597837 508399 1189852 838661 589047 620302 734042 556008 862698 243988 541057 2802042 1223953 1729453 1337864 2592301 Choline 5469589 3351365 2241000 2567806 2674467 3158614 2514495 2513172 2449313 2629375 2470984 3926378 4296410 3998548 5463439 4242632 5687648 5220232 5616090 Glutamic acid 314629 186263 229926 173142 159897 694839 301889 474676 173499 203315 165489 8873 5814 4958 200457 38336 137822 102106 42080 Hypoxanthine 531929 379953 603993 428007 396308 456271 440771 444344 420149 543397 446363 Leucine 3938345 4237696 4272088 4246700 4176216 3598876 4161495 4005776 3415947 3841989 4483836 1352217 1602958 1265446 1887724 1499113 2408274 1883394 2199334 Isoleucine 2635416 2903114 2486122 2498791 2361717 2528106 2834406 2450559 2314168 2400583 2444041 1953271 1716920 1778346 3132474 2195911 3381341 2902976 3768832 L-Carnitine 639738 805260 706505 727899 699772 733646 682527 726634 728752 783014 728274 Lysine 374003 219946 219986 200479 152130 900320 366937 287113 236468 298030 185280 28491 13510 7784 169998 99464 335209 359358 252315 Methionine 2766100 2496942 2509809 2401506 2109908 2076907 2634170 2099600 2234209 2187570 2236385 279242 255513 207545 683945 430909 1285275 973328 1296638 N6,N6,N6-Trimethyl-L-lysine 70543 56139 40910 47596 36178 81948 73279 70243 51027 61820 41495 2819 3931 6911 20571 28582 PC(32:1) 28094 35220 24536 39369 23104 36646 32850 27962 34514 32337 38790 PC(34:2) 305457 375242 262474 394431 356624 365807 374401 259538 467705 335610 679784 2526 3205 4395 PC(36:2) 66691 80913 57754 87710 69259 86460 83878 57110 104726 78290 140645 PC(36:4) 11027 10381 10417 11201 9922 11393 13759 13602 12264 9599 10168 2129 2262 2043 SM (d34:1) 9598 11128 9622 12706 9943 11376 11563 9840 12024 21529 TG(48:2) 16493 12975 16946 9091 6541 13091 9512 12907 14011 TG(50:2) 30824 26679 15463 33637 31134 15119 25799 19018 24942 29065 TG(54:3) 12729 9635 10518 13435 14128 6326 5255 12104 9811 11566 12183 1.04_936.75 10720 12403 9443 12667 9719 10679 11246 11994 11567 13449 11327 9491 10947 10279 7417 9374 6424 7582 7255 1.05_964.78 8680 9345 7374 9642 7743 7158 8822 8591 10346 9617 8224 6730 8154 7535 5458 6651 4380 5045 5668 1.05_978.76 21820 24498 18293 26147 19163 22081 22686 22494 22732 24557 24340 18785 21946 20931 15030 18726 12410 15302 15234 1.05_997.70 6682 7177 5881 7014 5797 7153 6971 6758 6638 6657 6567 9414 11555 11270 8425 8898 7570 7894 8389 1.05_992.74 35438 43221 32791 45153 34230 36473 38865 37925 37860 40935 40336 34368 39038 40692 27662 33199 22067 27292 27866 1.06_722.53 6125 7189 6379 8495 6496 7767 7551 7896 46775 7491 7268 6404 6980 6816 4863 6367 5193 6832 5781 1.07_1007.72 8669 10841 8214 9673 8519 9705 9886 9195 9180 10202 9867 9042 10454 9269 7442 8637 6075 7252 7909 1.07_1006.72 13836 16882 13877 16605 12253 15382 15342 14151 14981 14558 14628 13556 16235 16540 12064 14127 9837 11399 12508 1.09_391.28 662696 718159 417850 906215 654029 706838 771843 742613 831791 744003 831924 175991 264326 288428 179287 260351 217688 311137 181979 1.09_149.02 78827 84389 53568 106823 79587 87360 90075 89315 99897 88090 100244 20523 34527 34324 21349 30665 26923 35089 23925 1.10_1020.76 2858 2667 2328 2638 2374 2506 2512 2442 44803 2738 2529 2606 3200 3195 2401 2620 2024 2779 2222 1.10_279.16 28927 33077 18713 37261 28741 31886 33741 33474 36533 32863 37108 8801 14068 14344 8998 13229 11630 14487 10430 1.11_301.17_1.11_318.19 48885 50812 7590 45425 39181 58354 48818 42092 52344 35446 42669 14404 22211 11980 7225 29106 28259 26251 33343 1.11_406.24 15825 16578 14905 17034 12859 19423 17363 14834 19138 15969 16092 4362 7340 5612 3389 8434 7184 9296 9108 1.12_269.14 21421 19419 3165 19987 15758 23449 19344 18236 20099 14658 17892 6066 6074 4777 3642 11991 12045 10705 14522 1.15_810.38 9197 10365 8611 9717 7293 6861 12344 11112 10348 9711 9438 1.15_724.34 12458 15024 11168 14759 9618 9290 15400 14546 14118 13755 14384 1.16_876.80 49880 36277 32856 52269 52879 21459 18117 49092 39283 42342 46570 1.16_638.30 14783 17349 14135 18401 10497 11728 19240 18078 18220 17330 1.16_552.27 17179 19357 16453 18995 11115 20323 20023 19330 17157 19621 1.19_263.22 26833 23689 12307 23374 19730 12845 28955 78684 25696 25830 23967 1.20_324.27 29278 27188 19624 30052 21313 15888 36136 111411 29414 31443 30920 2306 2560 2148 2383 2694 2412 1.20_396.33 22711 21561 17362 23793 15539 15601 30432 53543 22850 22624 1.21_640.53 35299 18591 20299 19097 23233 6068 19626 19300 27107 12995 10762 5045 8311 10970 4451 8220 5067 12133 7138 1.21_388.27 25152 27196 25260 26887 18158 20563 35557 26947 25338 27749 25495 1.21_682.33 10745 10188 10962 7787 9427 12497 10861 10231 10153 10054 1.22_368.30 24219 24113 17830 27841 19979 13876 34195 110038 29174 30995 26042 1.22_440.36 20288 22188 17902 21493 14631 16256 29768 41376 20157 21605 20281 1.23_596.29 8508 12396 10652 11772 7822 10176 12859 11191 10646 12191 11354 1.24_432.29 14238 17428 15957 17582 11629 13264 23044 16068 17162 15778 16203 1.24_412.32 13249 13082 10011 16981 10351 9441 20550 66610 17877 17839 15228 1.25_728.59 58476 29596 33535 28546 36643 8214 28671 30865 44776 17110 16321 6496 12003 16228 6469 11975 7544 18685 11258 1.25_387.18_1.24_404.21 26083 24756 34370 30678 23531 29021 25597 30861 35952 45787 47033 53183 68014 80639 38393 42564 23974 42257 68303 1.26_772.61 73056 33039 39990 34045 44396 10666 34407 38764 51105 20118 17711 7129 14304 17912 8169 14192 8801 22347 13666 1.27_500.38 7976 11249 6741 7808 12671 26880 10312 10190 8898 1.27_456.35 7875 7470 10462 5366 12701 40285 10296 11787 9319 1.28_816.64 80979 36160 44557 35459 46731 11655 35950 40371 55285 22168 18213 7927 14778 20987 7185 13986 9220 25608 15140 1.28_678.48 14145 8363 7435 9281 7469 3992 10502 15080 9050 7253 6815 3168 3648 2439 6353 2477 3267 2495 1.30_860.67 87486 39116 48540 36283 50275 11895 39465 41792 56398 23069 19652 8321 15109 21348 8004 15726 11084 28765 16512 1.30_860.69 87486 39116 48540 36283 50275 11895 39465 41792 56398 23069 19652 8321 15109 21348 8004 15726 11084 28765 16512 1.32_528.41 17914 21988 18550 20789 12687 14965 28791 28953 19591 19826 18539 3528 6024 8440 3410 6644 4961 10897 6293 1.32_904.69 83139 37067 50464 35296 48855 12168 36307 41985 60352 23735 19683 8094 16065 21268 8677 15351 11843 28167 16238 1.33_340.17 30808 60898 39353 60530 44442 50405 68311 49568 50750 45952 47169 1.34_948.72 79754 33002 46222 30474 41846 11841 33419 36512 52151 22359 16815 6625 12505 18208 6767 12135 9568 24578 13190 1.34_211.14 584331 1030402 820829 1026003 924270 1035102 1086536 995899 1016386 1013421 1035169 9365 86224 11545 7283 45973 54673 75031 7822 1.35_920.69 46959 18691 24141 16373 21835 6132 18389 20323 26739 12855 9426 3859 6924 9495 4246 8273 4897 12127 7746 1.36_345.24 32413 41552 37760 53288 35452 46052 61514 52534 43527 38755 49037 1.37_964.72 41135 16168 21915 15063 20691 5535 17181 18661 24162 11808 8647 2877 6213 8435 3593 6178 4560 9959 6749 1.38_1036.77 68050 28693 40566 25244 33616 10104 27644 31851 43824 22859 14484 4380 9134 11824 4705 8398 6585 17336 8827 1.39_1008.74 41371 14921 21638 14521 19590 6238 15830 18254 23859 11605 8810 2308 5262 6109 3083 5092 3828 9541 5312 1.40_1080.80 65455 26085 38049 24715 31698 9570 24920 29386 40167 24108 13734 3639 7846 10168 4005 6945 5540 13881 7692 1.41_1052.77 38362 14783 21070 13300 17453 5540 13900 16270 21271 12852 7670 2167 4282 5901 2392 3957 3127 7280 4685 1.42_1124.83 64472 24177 34286 22599 29488 9501 22218 28255 36813 23260 13834 2867 6457 7874 2992 5500 4930 11742 6452 1.43_1096.79 36258 13413 19963 12284 16211 5222 12989 15351 19027 11760 6877 3289 4540 2262 3500 2750 6468 3585 1.44_1168.85 58001 23056 30479 21040 26290 7897 21456 26976 34000 22694 11546 2342 5270 6465 2833 5064 3772 10221 5361 1.45_287.16 24428 61963 31693 45381 39385 44995 62842 43273 48374 43813 31663 2033 2150 2205 2169 2549 2479 2276 1.45_1140.82 34643 12037 17484 11737 14897 11561 17470 10864 6342 6367 1.47_748.54 6264 6847 6046 7582 3562 6415 10950 7502 6864 3595 6822 3178 4337 2543 2252 3082 7501 4356 1.47_1184.85 29302 10088 13306 9711 4316 9561 11146 14229 10642 4012 1.47_1060.70 6397 8723 7299 8584 5208 12247 8290 7122 7836 7702 1.48_197.12 507125 593011 538003 578834 567309 581234 599687 576788 588562 586549 558747 2398 73474 2255 2487 43396 48903 73178 3454 1.49_1104.73 8225 7994 8478 5511 5809 13173 9186 8100 8083 8113 1.49_114.09 8243 10034 34182 8683 11539 6709 9112 146465 100901 120135 221493 100414 101086 95422 132704 1.50_160.08 2943 2986 2770 2934 2855 2815 3725 2966 3017 2636 2960 24087 33285 24257 24054 21630 28735 42650 2247 1.51_284.14 113453 161061 140908 158337 124537 142876 175792 160441 152296 151467 154661 2178 5731 2242 2300 3630 3616 5524 2084 1.51_229.10 297982 352805 359722 362490 312050 355476 399989 344672 351288 344205 356908 6532 2557 4051 3421 6603 1.52_1148.75 6524 9623 7340 8916 5159 6405 13507 9573 7669 7350 1.52_583.39 8788 10938 12115 7964 14869 11552 10181 11675 9662 1.53_245.13 921557 1080637 983752 1095792 913552 1004908 1159819 1072512 1080071 1093079 1063600 3213 61814 3144 3440 31883 36884 54177 3436 1.54_1192.78 8144 10026 9241 10408 6685 7677 16504 10511 9376 9333 9431 1.56_747.53 27256 8403 10683 6184 9521 4537 6818 9621 11489 7526 4274 4100 8437 10645 6120 7158 8542 16644 10045 1.57_185.12 98710 114880 100733 115227 95526 109204 130654 112070 108383 108647 108157 8952 9807 10712 4278 5071 7171 7555 5795 1.58_769.55 14896 4129 6432 4470 4882 2965 4549 6280 6592 3920 3022 2138 4427 6056 3628 3257 4559 9780 6215 1.60_280.15 178963 71411 189938 170306 89140 139789 117276 178860 124479 75972 172073 2174 2463 1.61_693.46 29166 34720 32525 40461 23741 33034 55382 40539 35498 33064 34165 1.63_715.47 21399 26488 23161 33611 15924 27732 50196 29053 25370 24499 23836 1.67_169.10 204895 226817 216430 227710 213152 225526 237031 221644 228407 224486 219012 3647 26931 3580 6481 16648 30468 34743 3567 1.67_410.17 59613 78663 61244 77519 52017 67055 97237 72031 69165 1.68_737.48 12723 15409 13645 19129 11629 17174 31190 14948 13827 14553 12136 1.70_100.07 55866 67332 47423 51377 47210 50808 53213 49863 50446 51205 49000 4200 21368 4755 4731 14769 23190 27288 7251 1.74_759.50 9640 11864 9726 13887 8002 9902 15123 10035 12338 11289 1.74_468.21 97395 158821 119744 155977 95522 112255 191474 144455 151166 136302 1.76_482.23 15920 11992 16244 9532 13035 18563 14278 14714 14353 1.77_881.38 5975 17608 18257 23155 9207 16456 18261 18900 14883 15164 23166 1.77_430.20_1.77_452.18 77531 184257 178996 196843 129934 178552 169527 160859 165772 211375 1.78_261.13 1463091 1900999 1600980 1928012 1461478 1722652 2115202 1737428 1836272 1800993 1690065 2981 34034 2867 4739 21826 31622 39299 3733 1.79_215.13 49031 58241 48633 73607 47120 54930 65684 54459 55474 54670 54044 3353 4347 3374 3150 3594 4407 5164 8189 1.80_781.51 7972 9930 7644 10163 7042 7507 11550 8948 8529 9584 9568 1.80_158.06 113399 137513 133057 129971 106001 110338 159608 145232 119842 117010 122789 1.82_298.35 3740 2414 82023 4751 2276 2150 5810 49411 8770 5711 3370 4518 2254 37787 4568 68582 8775 1.82_356.25 63914 88785 72692 105252 70328 89237 113962 109909 95196 122958 1.83_287.19 49293 86273 57058 101613 89083 104446 115255 94728 119320 75527 113039 2649 2158 1.85_803.52 5205 7016 5680 7318 4540 5975 10726 7326 6763 7220 1.88_123.06 1380403 1622081 1341665 3108 1321059 1526837 1754006 1519770 1532158 1530537 1491778 3775 6085 10971 4366 3126 3629 3908 538071 1.94_246.17 124107 81258 131671 144763 101371 123897 116849 144227 128193 88129 134332 2650 2818 2592 2534 2670 2884 1.98_264.13 51509 29165 54274 55243 38735 46643 41747 55470 49628 31958 53735 1.99_344.23 125604 149479 126547 146486 117292 133510 169564 134544 131515 143080 146415 15548 20778 23010 25021 32228 37242 26948 33329 1.99_521.24 22792 14940 23608 18284 19956 16545 22697 19215 19309 2.02_202.05 111443 128383 132876 159339 132261 162324 164956 182142 154902 159893 140495 2.06_388.25 125186 150344 123422 144380 112454 130682 167009 134562 135354 141649 145645 10237 13581 17596 20231 20736 26999 19769 21697 2.06_451.25 24464 29360 27367 31003 27256 27170 28014 32754 32957 32120 33118 2.07_372.24 3502 4100 4560 5848 4054 32433 5982 5109 4696 4765 4810 30531 2.07_467.32 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22845 7.91_664.33 11826 10078 10975 9701 9968 28732 15113 18359 9526 7.92_642.35 18701 17871 17426 17066 16251 83520 25299 47537 19158 22289 17523 7.93_501.19 5992 2013 80378 73179 74486 123301 81262 125751 122271 133967 7.93_594.32 11783 12551 11473 12795 10719 24824 16033 20703 10820 14270 12353 7.93_979.38 2123 25310 23368 25291 33324 23635 32089 32690 34262 7.93_261.15 8669 89432 61888 113246 98234 289066 137077 209910 108984 119826 110687 7.93_603.31 18465 22435 26976 26148 19626 40372 30756 36736 23185 25466 24502 7.94_993.47 19411 20071 17062 20613 18134 41994 25868 34994 18892 19289 7.95_241.11 8958 5353 4324 4246 2757 2793 5590 2947 3486 3465 3342 229659 222265 223569 204489 220576 201259 206608 197714 7.96_239.11_7.94_261.09 23188 96765 68550 52475 16351 11195 98613 13163 39617 32102 22377 5020254 5000559 4987599 5026292 5054317 4870498 4902777 4992936 7.95_737.29 894278 971009 872817 1266032 1034033 1270390 1141018 1221318 7.95_351.18 34324 19053 23514 26858 19382 33594 27464 36311 24841 19751 28685 7.96_759.27 156331 163587 158354 228849 187186 294728 217026 262780 7.96_1072.46 2858 35095 26962 24778 53319 47761 53294 50403 57547 7.97_821.39_7.96_843.37 88419 88570 49166 55300 71542 91168 95267 96406 67677 99709 66425 7.97_502.19 16051 13279 14094 21015 14745 19011 17606 23676 7.97_955.40 2254 50538 41075 39121 73223 61500 74511 68934 75214 7.97_1084.45 2315 2308 26979 26567 27431 29940 27854 28985 30168 29777 7.97_715.31 2282 2748 2300 2385 3516 2296 3047 3081 2518 2533 497233 396754 387937 626820 542590 636075 596233 654157 7.97_999.37 2061 3147 2665 2845 26173 22784 24737 41037 22245 36084 36036 44505 7.97_953.91 2591 3115 2768 2569 3191 3023 2374 2462 2810 22158 15231 15447 31841 26289 32430 29656 33669 7.98_1008.57_7.97_1030.55 88446 72485 98085 86594 54890 409168 96757 241242 88831 97747 7.97_953.42 2709 5056 5726 5456 4805 7496 4101 7677 4829 5513 5724 192593 149243 144274 274713 230196 282776 258411 284018 7.97_953.47 2709 5056 5726 5456 4805 7496 4101 7677 4829 5513 5724 192593 149243 144274 274713 230196 282776 258411 284018 7.98_748.28 13688 14828 15418 22182 13427 20462 17123 22096 7.98_1083.45 5339 3216 28906 27931 28798 33029 29762 31933 31558 31500 7.98_975.39_7.98_997.37 2045 833128 789536 815567 1134254 786464 1056526 1091266 1184275 7.98_632.32 8213 32070 35573 22152 36389 23648 41305 31906 32787 35962 7.99_385.07 18999 29592 30290 31485 22278 56225 35808 38930 30687 23174 25290 8.00_525.29 32057 32702 27106 30946 24613 28148 37445 29978 33410 29961 8.01_263.15 544448 533697 517316 519493 487435 540796 585894 527227 535287 532468 518607 8.01_370.17 4778 18618 15819 10938 3139 2636 23938 9098 7380 4156 62411 34797 24847 194206 110089 267927 175048 234457 8.02_578.29 16419 40692 26810 34046 62518 34288 67308 34412 46336 35610 8.02_718.32 17525 14487 9543 8898 9527 3780 9353 4497 9472 8725 9309 22972 18427 18793 30287 26808 30865 28632 30963 8.02_132.07 2715853 2687681 2566556 2667274 2454090 2537251 2819821 104094 2604179 2675322 2568675 79620 59406 50540 75780 108067 175740 71995 103220 8.02_277.08 53629 42020 28720 26292 36025 33192 43464 38222 31330 42687 31607 7546 7042 8154 7795 7952 20142 11490 175535 8.03_260.16 8713 27093 46265 146007 117090 159039 128444 184043 149966 147038 156641 8.03_1192.51 2216 6318 4668 35946 23449 21358 55820 46799 56943 50927 59208 8.04_709.35 13387 15468 10538 14532 15648 36988 18855 37198 16141 21214 17038 8.04_559.32 18608 72487 49550 94115 65810 165287 92160 151978 81832 89699 89127 8.04_805.42 88403 94515 101546 120960 85206 276844 156542 222328 102492 127751 118328 8.05_428.25_8.06_450.23 115896 498563 293047 503381 426887 538386 449631 576662 479777 493519 476490 8.06_674.36 725128 747420 711674 650587 1433288 964427 1285116 776999 804255 8.06_1123.57 9798 5801 10703 7365 9135 13902 9233 10246 9462 8.06_337.68 24639 26641 24492 27648 21683 38054 30301 34435 23962 28734 26219 8.06_440.25 18685 12692 415690 13567 13588 38163 20409 16479 13371 13024 8.06_414.24 19836 56048 74505 55538 46408 77822 67780 71955 53468 59182 53043 8.06_712.31 34069 30992 22739 28235 27044 33812 35380 29268 31556 28866 8.06_696.33 570965 528440 454101 521237 470708 434726 539377 490779 504047 495247 498276 8.08_752.92 12741 103062 115338 107526 99931 109803 225255 114035 125793 103095 8.08_285.17 35506 35969 22137 24653 22212 21579 32078 22433 25369 27367 24134 7971 8.09_247.13 9006 31812 31103 46148 42419 108309 57347 82678 46593 55085 45466 8.10_846.44 7420 4838 6010 5177 27409 8306 5907 5877 6794 8.11_283.07 65430 59863 59726 87391 69175 111534 85827 115069 8.11_269.16 46629 37252 67056 67485 66038 80435 85319 80942 93888 8.11_922.28 2988 5630 5408 5293 6099 5696 8701 6906 9063 8.12_527.25 29964 19853 33761 25886 19222 49807 22311 25622 23711 8.12_628.31 179745 191255 184121 223821 138029 470832 212245 226760 199363 8.16_673.20 2589 3933 2195 2408 2561 4002 3350 2391 3840 2546 9221 9486 8700 8912 9296 10580 7511 12677 8.20_306.05 26450 23040 24758 25314 22135 31706 38878 30432 23058 24645 25077 8.21_120.07 493418 597320 507030 491187 433841 705914 678179 641051 506962 549772 485987 45576 24647 15921 40661 64637 160237 126482 145071 8.21_712.85 8861 6613 5841 6595 5180 8956 8745 6096 7257 8.22_746.36 479335 392359 219873 233420 296639 545898 488299 543583 299342 418051 292533 18572 14308 8.30_630.32 116261 114704 115773 117207 90952 237409 110558 129386 107668 4572 8.30_797.38 17731 15854 9678 15767 11722 17928 15672 13322 13375 8.30_777.38_8.30_755.39 69271 48787 44928 13456 49460 291682 77604 163128 40169 67747 13708 8.30_444.24 73948 302946 288358 348026 254538 312548 353166 5070 5451 8.30_909.47 10528 9137 11967 7900 16575 14157 17614 10790 12221 8.30_775.41 14283 12952 10281 16696 11755 39082 17310 29122 13706 15880 15114 8.34_900.46 7570 6206 6999 9111 5825 6407 16387 4708 8453 8.34_245.16 4992 6014 10144 6878 4577 4388 8095 3906 5940 6913 2803 36927 2070 9014 11181 40110 8947 3794 3963 8.35_571.31 29435 15194 18499 16525 16190 78730 29050 46707 17727 21910 17025 8.37_662.33_8.35_684.31 101367 78522 109341 106555 74348 43434 110681 159939 88229 89702 102845 8.36_528.27 114542 76856 103222 100567 77248 133070 116006 133375 88743 74621 99004 8.36_976.51 16430 10720 10736 13026 9084 16466 23734 10856 12549 8.37_868.41 12885 7797 9323 9564 14049 35375 10494 11976 9682 8.38_491.22 53741 60852 37404 34756 51615 151522 75987 124622 49007 76287 46011 8.39_813.43_8.38_835.42 94087 61380 66173 63056 56588 98510 178096 66181 79941 63006 8.39_230.11 210673 151336 178379 143259 115574 170376 155977 175537 133107 115444 132509 5898 8.39_262.14 5915 26570 46451 36075 69573 48879 66071 48025 51991 44499 8.39_310.14 7825 26762 19038 31466 23947 33460 26782 25713 25606 8.40_731.42 48348 139028 77615 102418 83902 148514 106949 112994 139839 8.40_493.20 5133 6090 4109 3325 5301 12912 6980 4792 6946 4132 4638 21750 11916 10159 5071 43168 8.40_545.29_8.41_567.28 57634 92986 13210 85573 74772 230621 90471 180742 87831 96730 88745 8.41_753.40 21244 48762 32071 11016 26650 21596 40463 38346 47605 8.41_595.32 21218 28367 16833 40935 23889 46578 23097 23185 28188 8.40_366.21_8.43_388.20 342741 232519 934162 1687743 1186480 1692956 1347890 1912697 1479242 1500362 1692323 2952 36633 35683 2669 8.43_582.32_8.43_604.31 431659 335045 332261 294442 258493 856021 445830 596276 318090 379508 288388 9782 12407 8.43_255.11 11458 8434 11923 8722 6899 11587 8780 11383 8353 6468 9246 15418 6979 10537 247502 23313 107037 55381 617366 8.46_560.30 27177 21677 18530 23442 22187 171530 35625 88897 27000 30015 24970 8.48_286.15 34547 29649 29231 25043 21483 31741 35050 28238 23088 27122 22450 8.49_166.05 524112 413752 254313 219497 302481 420120 475880 426428 286004 363751 285317 4766 8438 2496 37732 26560 91352 79529 77699 8.50_437.25 22815 49152 27424 49005 38665 69663 50217 71096 46074 48487 51075 8.50_218.12 36803 34433 28749 26619 25237 30708 34960 29436 24674 28621 24598 6127 2146 3530 16684 10018 8269 6898 22826 8.50_267.11 167900 122195 150325 131918 103029 178987 147017 168588 120411 122105 132246 8.52_515.18 37548 36480 35563 27434 70087 56122 62605 39410 58331 29573 5103 32754 13719 15565 9171 61662 8.52_364.16 34338 22564 44117 24335 19958 34647 29912 29263 21832 23192 22677 8.53_169.06 5240 3231 93666 55875 55609 64865 81696 109309 77323 108269 8.53_147.08 153849 62973 26840 48233 28097 51105 41585 47404 31324 40199 30553 543298 209867 193238 1136568 820235 1385112 1288520 1807941 8.54_347.19 8214 34638 99378 72445 160469 89325 163103 86500 95063 97567 8.56_374.69 11501 11552 10881 11694 10336 29195 15287 20507 11045 12949 10171 8.56_748.37 148903 113278 109480 125683 104694 479387 176911 306665 120485 145820 125050 8.56_258.11 13042 1647398 1617442 1584483 1434667 1652149 1910266 1703034 1646462 1873204 1482684 3301 20313 3766 100398 234437 292363 13315 8.56_836.41 20714 11129 14029 16212 11442 42922 18976 34343 14708 15087 16724 8.56_130.05 30388 11931 4843 7400 5974 62447 7584 44062 17818 19318 15718 98864 37523 39245 209363 156635 253088 238414 332963 8.56_280.09 131509 112651 100345 94016 50522 107366 66530 103872 105314 91987 16254 42550 114734 66832 5203 8.57_499.26 24170 12356 20016 16150 12418 42983 18578 15234 17345 16497 8.58_340.20 18630 26157 22581 13833 27813 19530 28253 18793 17773 22747 8.58_997.51_8.58_1019.49 275693 101602 180479 141985 102490 519807 166090 362011 137632 141464 146169 8.58_590.30 8264 4951 7241 7853 5700 20321 8032 16144 7391 6923 7936 8.57_722.32_8.59_744.30 86790 76891 42228 47566 64061 108828 89411 103620 57718 89721 57662 8.60_106.05 170122 134531 145194 139421 122303 287034 214512 244914 155770 176474 146498 24584 9405 12433 29636 65170 72632 106486 8.60_322.19 7233 38490 24516 42632 25719 27552 21402 33773 40103 41866 42638 8.60_244.13 136869 38491 232748 269589 237492 375814 322406 355125 279645 308257 270347 8.61_385.17 2079 3204 2808 3944 2861 4834 2912 41817 8030 7575 265534 99407 221139 209804 275068 8.63_656.38 10251 10392 13666 8046 27976 11148 24234 11873 12457 13161 8.64_255.15 13944 47777 64378 87754 75766 78430 80287 100068 96613 95640 103860 5835 8.64_269.16 24403 130534 58839 249973 141281 233342 153481 301071 212475 209847 258761 8.65_501.27_8.65_523.25 54519 76655 69165 87776 70062 259667 115257 193324 85351 89227 89554 8.65_780.50 24941 10733 16508 13667 8229 44269 13966 31356 13063 14154 13357 8.66_467.26 14530 19577 18290 20785 14963 32325 21975 31299 19471 19009 23191 4000 29533 9374 8.66_551.29 11088 13088 14686 12434 8798 23457 13012 20977 12377 13898 13340 8.66_359.26 11238 22386 14473 9008 31840 14712 24752 12964 12970 14050 8.67_294.17 10166 32923 16973 32924 20629 40067 25737 44735 33258 36800 32406 3922 4857 15117 8127 16865 12077 38705 8.67_133.06 134287 111740 144300 129059 7244 311337 13701 262967 149041 172886 146844 55702 33094 16779 107924 372577 251475 258858 8.67_260.20 65217 28718 59342 36550 94428 50325 94565 61249 72600 57954 8.67_386.16 2776 3200 2059 2578 2199 2752 7093 54366 16492 26526 20305 43453 8.68_275.13 24669 13292 18684 15458 8075 7101 9616 10477 14372 12665 15837 8.68_288.20 13140 94611 65409 119911 76038 115383 78403 129574 115142 125251 110639 15271 8.70_588.30 10001 8194 7277 8585 6903 46925 11116 26929 8995 11091 9308 8.71_531.28 3637 5143 5169 6803 4639 19514 6839 14543 5977 7377 6335 2147 65530 9810 40983 29485 104122 8.71_365.11 50501 50979 47696 43625 38611 39252 50136 40674 34464 19979 41599 2438 3387 2331 2569 8.71_283.14 3084 8456 3498 4476 39398 17356 24556 25035 25872 8.72_231.14 30196 33584 21292 21370 19857 21262 31850 18624 24665 22145 20044 2366 9484 4207 5466 2968 6306 8.72_260.12 97182 58236 76835 67268 50956 108126 81677 105601 59072 54712 61452 8.72_598.39 15978 11798 11388 14592 9700 34019 14895 28579 13186 15338 14947 8.75_218.12 36803 34433 6455 16756 15440 58061 18681 45125 20318 23832 19921 6127 2146 3530 2185 10018 6898 22826 8.75_221.11 6499 41213 10322 9542 36536 25153 21792 10471 12733 11020 8.75_229.13 56933 38914 41018 39128 30671 71517 54044 61195 38746 42566 37199 2541 14693 4466 49000 21020 8.76_159.08_8.76_176.10 126398 26830 28040 25680 16145 49579 27711 40909 24727 29114 23758 100404 636601 745395 8.77_188.18 6131 3431 2543 2503 2438 4396 3927 11191 15047 16732 2258 20811 49319 4546 43374 96551 8.78_198.09 17041 4976 4425 4345 3748 4456 5061 4520 4262 4952 4183 7037 74108 3574 34600 12858 264590 227606 42716 8.78_325.11 14570 15208 12675 14134 13319 33337 21549 23811 10023 13305 8.78_318.16 31047 18312 19483 17656 14124 17158 18204 20173 16639 14396 17794 8.79_678.32 47609 32124 48250 44678 30242 133597 49227 101326 38582 41213 42598 8.82_270.12 41395 28466 34075 29858 24506 46684 36180 42724 26286 28168 29523 8.82_131.12 6670 5703 6991 3896 3360 3538 6513 3757 4656 3115 35957 4360 5546 559488 42864 9866 10689 11051 8.82_568.84 7209 8770 7775 85902 8101 44048 11238 13239 8642 8.83_395.17 45309 31246 42323 37118 26330 88697 43816 74296 33212 36663 37648 8.85_383.12 3096 2252 6386 2256 6249 3049 3372 3621 13229 2429 13227 19649 10595 50964 8.86_509.25 7797 8074 8562 6660 19780 10279 16512 7485 6858 7836 8.89_361.17 6715 5987 14844 14916 12483 97848 23204 52647 17283 20852 15291 8.89_397.22 37548 144888 237394 173026 284572 192016 304090 206110 239420 228482 8.90_237.09 8163 12839 21679 41044 32086 49357 26666 30289 25283 8.91_552.23 14696 19475 21730 22354 19699 120405 30695 72622 23220 26619 21500 8.95_644.31 40535 33709 20312 19192 25645 127196 45417 103039 31254 47419 27607 8.96_525.34 255022 215227 261066 226023 178506 803348 307137 545270 253656 289957 227687 12984 8.96_263.17 13846 12129 13833 13355 9128 46065 15808 32965 13188 15895 12522 8.97_341.22 8131 6997 8240 6678 5630 24297 9087 16136 6959 8786 6583 64166 9.00_356.19 4262 9964 10477 20983 13287 43921 16366 42962 18031 17737 22951 9.02_348.17 28833 15359 23497 17427 12678 27717 21249 28138 17278 16928 18553 9.04_373.24 29046 21764 19221 18131 16520 38546 29320 31432 22183 25010 17003 9.05_375.21 4886 11414 9219 21592 13101 59043 19180 53575 20604 22078 22137 2392 2867 2182 3265 9.05_274.19 7970 30970 29311 84126 50078 86671 60635 100417 84795 90271 76146 25389 9.06_526.26 8277 13030 13222 14370 14574 137737 21793 68937 15524 20221 16096 9.09_611.29 2524 2019 9259 2031 2018 2054 2521 6902 8814 10294 19326 9.10_357.25 74217 47074 45598 43203 36648 111020 75941 78472 50412 60137 37273 9.10_179.13 33907 26134 22120 21032 17342 35897 32069 28792 22210 28596 18508 9.10_446.24 106671 304053 112619 460697 297369 1223185 428949 1011985 424320 450257 443631 9.10_223.63 6598 21395 7496 29650 20266 65907 25968 58110 28312 28805 29512 9.10_517.28 9456 12229 7641 47368 11308 31026 12677 13763 12727 9.13_319.16 7432 21290 16229 81584 21613 59618 21021 25308 21145 9.15_246.18 20973 21002 13580 26961 20777 91944 31999 63981 29001 32097 25309 5820 9.15_351.21_9.16_373.19 13117 2133 6469 43309 16944 16045 431213 113310 461797 380255 570391 9.18_266.16 71058 48387 40206 52840 36238 54142 49790 58443 44979 48681 46771 16275 15731 9.18_701.34 8431 6196 5077 8093 7273 22189 8195 21486 8621 9255 9100 2762 3335 3159 7990 9.19_679.35 53404 43070 33580 55594 47342 339890 61345 240281 54735 68027 61043 9.21_253.13 37667 20066 462299 28051 26353 200381 178652 27968 21238 23742 22090 9.24_764.37 10608 4968 9267 98974 11827 57206 7137 12163 7583 9.26_485.31 78551 88627 63946 118583 88032 663166 136860 452659 124215 146840 123557 6554 7895 9.26_243.16 7892 9180 8308 11477 48094 13884 33101 12206 13501 12271 9.29_590.30 7449 3199 5351 4039 3482 33106 4586 18305 5368 4456 5062 2443 5238 5150 9688 9.35_156.08 362815 242850 212279 225242 199677 336491 318724 305214 190403 188024 232978 41658 35760 27207 241931 105703 312482 238982 276475 9.39_349.23 22935 15992 17029 15525 5404 9504 27156 15541 17837 11977 121904 2615 40972 300241 167520 218228 158189 323306 9.40_292.20 30592 28347 25115 25958 16246 11618 33125 2916 25772 27193 23454 37322 11111 28519 37819 41209 39308 40184 39296 9.46_413.22 2425 3499 4035 2136 3095 112265 14798 27838 37903 60159 9.47_227.11 203285 254243 368829 325066 224469 350035 613914 320029 339243 328498 6654 9.51_241.13 249046 114983 201023 162655 112208 531731 176237 10528 149875 165985 170745 9973 2780 6354 6629 9460 9.56_462.24 14031 21029 8312 18436 24223 345356 36386 200753 32319 47826 27762 11613 15620 9.74_576.32 9265 6410 6072 7626 13861 86519 6754 48551 7512 8851 8170 13344 6561 6628 12161 9.76_337.17 6127 4905 4883 4763 5015 24560 10078 16010 5364 5321 4609 11499 6080 7819 484522 62703 214669 206353 337166 9.83_389.17 8388 5135 4382 4775 57498 5967 25503 4969 4977 5671 9.87_309.16 3228 2136 30193 3054 13067 2270 2104 2067 144894 9983 32208 36913 60136 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Identifier m/z RT Adduct Acylcarnitine (C10:0) 4.44_316.25 316.2462 4.443 [M+H]+ Acylcarnitine (C18:0) 3.63_428.37 428.3691 3.626 [M+H]+ Acylcarnitine (C2:0) 7.13_204.12 204.1225 7.125 [M+H]+ Acylcarnitine (C6:0) 5.03_260.18 260.1842 5.033 [M+H]+ Arginine 9.39_175.12 175.118 9.392 [M+H]+ Choline 5.28_104.11 104.1066 5.277 [M]+ Glutamic acid 8.70_148.06 148.0612 8.699 [M+H]+ Hypoxanthine 5.03_137.05 137.0454 5.033 [M+H]+ Leucine 6.98_132.10 132.1017 6.977 [M+H]+ Isoleucine 7.16_132.10 132.1017 7.16 [M+H]+ L-Carnitine 7.66_162.11 162.1122 7.662 [M+H]+ Lysine 9.48_147.11 147.1121 9.482 [M+H]+ Methionine 7.38_133.03_7.38_150.06 133.0317_150.0583 7.378 [M+H]+ N6,N6,N6-Trimethyl-L-lysine 9.14_189.16 189.1595 9.137 [M+H]+ PC(32:1) 4.63_732.55 732.5545 4.634 [M+H]+ PC(34:2) 4.60_758.57 758.5703 4.603 [M+H]+ PC(36:2) 4.57_786.60 786.5989 4.571 [M+H]+ PC(36:4) 4.56_621.39 621.3922 4.558 [M+H]+ SM (d34:1) 5.21_703.57 703.5741 5.207 [M+H]+ TG(48:2) 1.09_820.74 820.7377 1.09 [M+NH4]+ TG(50:2) 1.10_848.77 848.7692 1.099 [M+NH4]+ TG(54:3) 1.16_902.82 902.8159 1.157 [M+NH4]+ 1.04_936.75 1.04_936.75 936.7499 1.044 1.05_964.78 1.05_964.78 964.7782 1.046 1.05_978.76 1.05_978.76 978.7602 1.046 1.05_997.70 1.05_997.70 997.6984 1.048 1.05_992.74 1.05_992.74 992.7396 1.053 1.06_722.53 1.06_722.53 722.5292 1.06 1.07_1007.72 1.07_1007.72 1007.7214 1.066 1.07_1006.72 1.07_1006.72 1006.7185 1.069 1.09_391.28 1.09_391.28 391.2833 1.091 1.09_149.02 1.09_149.02 149.0229 1.093 1.10_1020.76 1.10_1020.76 1020.762 1.097 1.10_279.16 1.10_279.16 279.1599 1.101 1.11_301.17_1.11_318.19 1.11_301.17_1.11_318.19 301.1657_318.1918 1.112 [M+H]+_[M+NH4]+ 1.11_406.24 1.11_406.24 406.2443 1.115 1.12_269.14 1.12_269.14 269.1435 1.12 1.15_810.38 1.15_810.38 810.377 1.149 1.15_724.34 1.15_724.34 724.34 1.151 1.16_876.80 1.16_876.80 876.7997 1.156 1.16_638.30 1.16_638.30 638.3031 1.163 1.16_552.27 1.16_552.27 552.2662 1.164 1.19_263.22 1.19_263.22 263.2196 1.19 1.20_324.27 1.20_324.27 324.2732 1.2 1.20_396.33 1.20_396.33 396.3301 1.201 1.21_640.53 1.21_640.53 640.5349 1.213 1.21_388.27 1.21_388.27 388.2666 1.214 1.21_682.33 1.21_682.33 682.3282 1.214 1.22_368.30 1.22_368.30 368.2986 1.218 1.22_440.36 1.22_440.36 440.3554 1.222 1.23_596.29 1.23_596.29 596.2911 1.227 1.24_432.29 1.24_432.29 432.2923 1.236 1.24_412.32 1.24_412.32 412.3234 1.241 1.25_728.59 1.25_728.59 728.587 1.246 1.25_387.18_1.24_404.21 1.25_387.18_1.24_404.21 387.1803_404.2080 1.246 [M+H]+_[M+NH4]+ 1.26_772.61 1.26_772.61 772.6129 1.263 1.27_500.38 1.27_500.38 500.3765 1.267 1.27_456.35 1.27_456.35 456.3489 1.268 1.28_816.64 1.28_816.64 816.6398 1.279 1.28_678.48 1.28_678.48 678.4777 1.284 1.30_860.67 1.30_860.67 860.6677 1.298 1.30_860.69 1.30_860.69 860.6912 1.298 1.32_528.41 1.32_528.41 528.4076 1.319 1.32_904.69 1.32_904.69 904.6931 1.32 1.33_340.17 1.33_340.17 340.1651 1.33 1.34_948.72 1.34_948.72 948.7195 1.341 1.34_211.14 1.34_211.14 211.1403 1.342 1.35_920.69 1.35_920.69 920.6882 1.353 1.36_345.24 1.36_345.24 345.2365 1.361 1.37_964.72 1.37_964.72 964.7151 1.373 1.38_1036.77 1.38_1036.77 1036.7724 1.38 1.39_1008.74 1.39_1008.74 1008.7406 1.395 1.40_1080.80 1.40_1080.80 1080.7988 1.399 1.41_1052.77 1.41_1052.77 1052.7676 1.415 1.42_1124.83 1.42_1124.83 1124.8255 1.421 1.43_1096.79 1.43_1096.79 1096.7944 1.433 1.44_1168.85 1.44_1168.85 1168.852 1.44 1.45_287.16 1.45_287.16 287.1581 1.447 1.45_1140.82 1.45_1140.82 1140.8211 1.454 1.47_748.54 1.47_748.54 748.541 1.47 1.47_1184.85 1.47_1184.85 1184.8468 1.471 1.47_1060.70 1.47_1060.70 1060.699 1.472 1.48_197.12 1.48_197.12 197.1242 1.485 1.49_1104.73 1.49_1104.73 1104.7252 1.492 1.49_114.09 1.49_114.09 114.0899 1.494 1.50_160.08 1.50_160.08 160.0769 1.495 1.51_284.14 1.51_284.14 284.1413 1.505 1.51_229.10 1.51_229.10 229.1023 1.508 1.52_1148.75 1.52_1148.75 1148.7508 1.516 1.52_583.39 1.52_583.39 583.393 1.521 1.53_245.13 1.53_245.13 245.1349 1.532 1.54_1192.78 1.54_1192.78 1192.7776 1.541 1.56_747.53 1.56_747.53 747.5339 1.564 1.57_185.12 1.57_185.12 185.1236 1.569 1.58_769.55 1.58_769.55 769.5467 1.579 1.60_280.15 1.60_280.15 280.1532 1.599 1.61_693.46 1.61_693.46 693.4576 1.608 1.63_715.47 1.63_715.47 715.4711 1.633 1.67_169.10 1.67_169.10 169.0984 1.672 1.67_410.17 1.67_410.17 410.1694 1.674 1.68_737.48 1.68_737.48 737.4849 1.678 1.70_100.07 1.70_100.07 100.0749 1.701 1.74_759.50 1.74_759.50 759.4979 1.74 1.74_468.21 1.74_468.21 468.2115 1.741 1.76_482.23 1.76_482.23 482.2291 1.758 1.77_881.38 1.77_881.38 881.3761 1.769 1.77_430.20_1.77_452.18 1.77_430.20_1.77_452.18 430.2003_452.1820 1.773 [M+H]+_[M+Na]+ 1.78_261.13 1.78_261.13 261.1284 1.779 1.79_215.13 1.79_215.13 215.1321 1.792 1.80_781.51 1.80_781.51 781.5113 1.801 1.80_158.06 1.80_158.06 158.0627 1.803 1.82_298.35 1.82_298.35 298.3458 1.819 1.82_356.25 1.82_356.25 356.2524 1.819 1.83_287.19 1.83_287.19 287.1931 1.831 1.85_803.52 1.85_803.52 803.5241 1.854 1.88_123.06 1.88_123.06 123.0551 1.882 1.94_246.17 1.94_246.17 246.1667 1.938 1.98_264.13 1.98_264.13 264.1266 1.981 1.99_344.23 1.99_344.23 344.2275 1.99 1.99_521.24 1.99_521.24 521.241 1.991 2.02_202.05 2.02_202.05 202.0526 2.017 2.06_388.25 2.06_388.25 388.2535 2.056 2.06_451.25 2.06_451.25 451.2546 2.062 2.07_372.24 2.07_372.24 372.2359 2.072 2.07_467.32 2.07_467.32 467.3207 2.073 2.10_856.44 2.10_856.44 856.4432 2.097 2.12_384.22 2.12_384.22 384.2204 2.122 2.13_432.28 2.13_432.28 432.2795 2.128 2.13_789.40 2.13_789.40 789.4029 2.13 2.13_207.18 2.13_207.18 207.1838 2.131 2.17_858.49 2.17_858.49 858.4939 2.169 2.18_400.38 2.18_400.38 400.378 2.178 2.18_406.21 2.18_406.21 406.207 2.182 2.19_535.31 2.19_535.31 535.3123 2.186 2.20_476.31 2.20_476.31 476.305 2.198 2.22_487.29 2.22_487.29 487.2904 2.217 2.22_241.17 2.22_241.17 241.1668 2.217 2.25_453.31 2.25_453.31 453.3059 2.253 2.27_520.33 2.27_520.33 520.3319 2.274 2.27_319.17 2.27_319.17 319.1666 2.274 2.28_193.17 2.28_193.17 193.1679 2.284 2.29_634.43 2.29_634.43 634.4262 2.288 2.30_620.41 2.30_620.41 620.4101 2.3 2.33_436.24 2.33_436.24 436.2443 2.331 2.34_439.29 2.34_439.29 439.2902 2.338 2.36_227.15 2.36_227.15 227.1459 2.361 2.36_483.32 2.36_483.32 483.3163 2.363 2.36_564.36 2.36_564.36 564.3582 2.364 2.39_296.14 2.39_296.14 296.1426 2.39 2.41_179.15 2.41_179.15 179.1522 2.413 2.44_205.17 2.44_205.17 205.1683 2.439 2.46_211.12 2.46_211.12 211.1239 2.455 2.47_608.38 2.47_608.38 608.3843 2.466 2.50_421.24 2.50_421.24 421.2437 2.5 2.52_213.13 2.52_213.13 213.1279 2.52 2.57_652.41 2.57_652.41 652.4104 2.568 2.58_430.39 2.58_430.39 430.3882 2.58 2.62_165.14 2.62_165.14 165.1364 2.621 2.62_266.16 2.62_266.16 266.1622 2.622 2.65_191.15 2.65_191.15 191.1514 2.651 2.67_696.44 2.67_696.44 696.4365 2.67 2.68_402.36 2.68_402.36 402.3571 2.681 2.70_356.35 2.70_356.35 356.3512 2.695 2.73_185.09 2.73_185.09 185.0918 2.727 2.74_569.26 2.74_569.26 569.2643 2.736 2.74_197.11 2.74_197.11 197.1148 2.741 2.77_330.34 2.77_330.34 330.3355 2.77 2.78_1079.51 2.78_1079.51 1079.5066 2.778 2.78_379.25 2.78_379.25 379.2472 2.779 2.78_511.26 2.78_511.26 511.2554 2.783 2.79_740.46 2.79_740.46 740.4629 2.787 2.80_252.15 2.80_252.15 252.1463 2.796 2.84_211.11 2.84_211.11 211.107 2.838 2.84_551.25 2.84_551.25 551.2485 2.844 2.86_328.18 2.86_328.18 328.1753 2.859 2.86_298.10 2.86_298.10 298.0973 2.864 2.90_401.26 2.90_401.26 401.26 2.903 2.91_228.13 2.91_228.13 228.1294 2.908 2.92_784.49 2.92_784.49 784.4885 2.921 2.92_600.30 2.92_600.30 600.3026 2.923 2.97_622.28 2.97_622.28 622.2849 2.973 3.02_238.13 3.02_238.13 238.1295 3.02 3.04_680.37 3.04_680.37 680.3746 3.036 3.04_314.20 3.04_314.20 314.2035 3.038 3.05_828.51 3.05_828.51 828.5143 3.054 3.06_627.40 3.06_627.40 627.4048 3.058 3.06_423.27 3.06_423.27 423.2712 3.061 3.07_262.12 3.07_262.12 262.1168 3.066 3.09_463.25 3.09_463.25 463.2491 3.085 3.20_445.28 3.20_445.28 445.2829 3.196 3.21_209.16 3.21_209.16 209.1591 3.208 3.22_614.35 3.22_614.35 614.3497 3.219 3.25_183.09 3.25_183.09 183.091 3.253 3.28_501.27 3.28_501.27 501.2668 3.277 3.31_225.12 3.31_225.12 225.1195 3.307 3.37_515.26 3.37_515.26 515.2566 3.375 3.38_565.33 3.38_565.33 565.3302 3.378 3.38_493.26 3.38_493.26 493.2625 3.379 3.38_1007.51 3.38_1007.51 1007.5072 3.383 3.39_836.48 3.39_836.48 836.4753 3.387 3.39_344.21 3.39_344.21 344.2144 3.393 3.39_243.14 3.39_243.14 243.1399 3.394 3.42_666.35 3.42_666.35 666.3505 3.421 3.45_276.13 3.45_276.13 276.1306 3.447 3.46_632.34 3.46_632.34 632.3377 3.459 3.54_396.21 3.54_396.21 396.2089 3.543 3.56_214.11 3.56_214.11 214.1119 3.562 3.56_547.31 3.56_547.31 547.3085 3.564 3.64_195.14 3.64_195.14 195.144 3.644 3.66_335.16 3.66_335.16 335.1578 3.657 3.74_195.07_3.71_212.10 3.74_195.07_3.71_212.10 195.0739_212.1035 3.723 [M+H]+_[M+NH4]+ 3.75_178.13 3.75_178.13 178.1266 3.745 3.75_226.12 3.75_226.12 226.1188 3.751 3.77_220.12 3.77_220.12 220.1181 3.772 3.78_487.26 3.78_487.26 487.2564 3.779 3.83_171.08 3.83_171.08 171.0837 3.826 3.91_139.05 3.91_139.05 139.0485 3.909 3.95_589.33 3.95_589.33 589.3319 3.949 3.96_485.27 3.96_485.27 485.2744 3.965 4.04_644.37 4.04_644.37 644.3652 4.041 4.07_656.37 4.07_656.37 656.3725 4.073 4.10_124.04 4.10_124.04 124.0382 4.103 4.14_821.51 4.14_821.51 821.5118 4.137 4.15_276.14 4.15_276.14 276.1351 4.151 4.16_411.26 4.16_411.26 411.2593 4.163 4.17_740.45 4.17_740.45 740.453 4.166 4.17_170.08 4.17_170.08 170.0819 4.173 4.19_843.49 4.19_843.49 843.4935 4.185 4.20_132.10 4.20_132.10 132.1003 4.199 4.21_610.39 4.21_610.39 610.3893 4.209 4.22_200.14 4.22_200.14 200.1372 4.215 4.23_175.10 4.23_175.10 175.1014 4.234 4.23_356.22 4.23_356.22 356.2163 4.234 4.24_837.51_4.26_859.49 4.24_837.51_4.26_859.49 837.5063_859.4874 4.251 [M+H]+_[M+Na]+ 4.26_853.50 4.26_853.50 853.5036 4.256 4.26_181.13 4.26_181.13 181.1306 4.26 4.25_427.25_4.27_449.23 4.25_427.25_4.27_449.23 427.2540_449.2317 4.262 [M+H]+_[M+Na]+ 4.27_875.48 4.27_875.48 875.4833 4.27 4.29_756.45_4.30_778.43 4.29_756.45_4.30_778.43 756.4489_778.4311 4.299 [M+H]+_[M+Na]+ 4.30_229.13 4.30_229.13 229.1278 4.304 4.31_851.52 4.31_851.52 851.5212 4.311 4.32_252.11 4.32_252.11 252.1096 4.319 4.32_330.20 4.32_330.20 330.2008 4.325 4.36_577.36 4.36_577.36 577.3621 4.363 4.37_870.46 4.37_870.46 870.4574 4.368 4.40_586.32 4.40_586.32 586.322 4.405 4.42_670.31 4.42_670.31 670.3124 4.417 4.45_268.15 4.45_268.15 268.146 4.447 4.45_588.31 4.45_588.31 588.3089 4.447 4.46_599.38 4.46_599.38 599.3768 4.462 4.47_792.59 4.47_792.59 792.588 4.475 4.47_626.33_4.49_648.32 4.47_626.33_4.49_648.32 626.3286_648.3151 4.477 [M+H]+_[M+Na]+ 4.48_764.56 4.48_764.56 764.5583 4.483 4.49_473.24 4.49_473.24 473.2428 4.487 4.51_768.59 4.51_768.59 768.587 4.51 4.53_267.14 4.53_267.14 267.1441 4.528 4.53_808.58 4.53_808.58 808.5835 4.533 4.54_742.57 4.54_742.57 742.5728 4.539 4.55_246.11 4.55_246.11 246.1121 4.551 4.55_212.11 4.55_212.11 212.1098 4.553 4.56_782.57 4.56_782.57 782.5689 4.56 4.57_239.17 4.57_239.17 239.1726 4.57 4.58_752.56 4.58_752.56 752.5559 4.581 4.60_215.13 4.60_215.13 215.1308 4.598 4.64_643.40 4.64_643.40 643.4031 4.645 4.65_728.56 4.65_728.56 728.557 4.653 4.68_700.53 4.68_700.53 700.5262 4.682 4.68_259.15 4.68_259.15 259.1457 4.683 4.78_687.43 4.78_687.43 687.4261 4.777 4.78_823.49 4.78_823.49 823.4891 4.78 4.79_427.39 4.79_427.39 427.3878 4.787 4.79_212.12 4.79_212.12 212.1222 4.787 4.79_1099.64 4.79_1099.64 1099.6384 4.79 4.80_998.55 4.80_998.55 998.5547 4.796 4.80_1020.54 4.80_1020.54 1020.5383 4.798 4.80_853.50_4.80_875.48 4.80_853.50_4.80_875.48 853.5000_875.4835 4.799 [M+H]+_[M+Na]+ 4.80_572.31 4.80_572.31 572.3051 4.805 4.81_594.29 4.81_594.29 594.2882 4.806 4.82_651.40 4.82_651.40 651.4036 4.82 4.82_709.44 4.82_709.44 709.4423 4.821 4.82_693.39 4.82_693.39 693.3935 4.823 4.83_105.07_4.83_122.09 4.83_105.07_4.83_122.09 105.0676_122.0937 4.833 [M+H]+_[M+NH4]+ 4.84_390.20 4.84_390.20 390.1997 4.836 4.85_1006.52 4.85_1006.52 1006.5231 4.854 4.86_534.33 4.86_534.33 534.3258 4.857 4.86_312.13 4.86_312.13 312.1349 4.858 4.87_731.46 4.87_731.46 731.4556 4.866 4.87_558.29 4.87_558.29 558.2907 4.866 4.87_861.47 4.87_861.47 861.4672 4.866 4.88_144.08 4.88_144.08 144.0753 4.877 4.88_274.16 4.88_274.16 274.1645 4.88 4.88_413.24_4.88_435.22 4.88_413.24_4.88_435.22 413.2370_435.2197 4.881 [M+H]+_[M+Na]+ 4.90_915.50 4.90_915.50 915.4966 4.902 4.90_170.12 4.90_170.12 170.123 4.904 4.91_619.34 4.91_619.34 619.3431 4.906 4.91_186.09 4.91_186.09 186.0857 4.91 4.91_1071.57 4.91_1071.57 1071.5698 4.914 4.92_623.34_4.92_645.32 4.92_623.34_4.92_645.32 623.3392_645.3223 4.923 [M+H]+_[M+Na]+ 4.93_773.35 4.93_773.35 773.3487 4.927 4.93_733.36 4.93_733.36 733.3554 4.927 4.93_775.48 4.93_775.48 775.4825 4.932 4.94_612.35 4.94_612.35 612.3471 4.942 4.95_651.39 4.95_651.39 651.3856 4.947 4.95_161.10 4.95_161.10 161.1004 4.947 4.98_200.10 4.98_200.10 200.1039 4.982 4.99_540.32 4.99_540.32 540.317 4.992 5.00_227.12 5.00_227.12 227.125 5.004 5.01_114.07 5.01_114.07 114.0658 5.009 5.02_250.10 5.02_250.10 250.1049 5.021 5.03_538.32 5.03_538.32 538.3221 5.032 5.04_404.14 5.04_404.14 404.1418 5.036 5.06_268.10 5.06_268.10 268.104 5.06 5.07_1019.49 5.07_1019.49 1019.4851 5.068 5.07_1035.46 5.07_1035.46 1035.4625 5.069 5.09_677.35 5.09_677.35 677.3456 5.089 5.09_441.25 5.09_441.25 441.246 5.089 5.10_328.19 5.10_328.19 328.1859 5.098 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9.56_462.24 462.2379 9.563 9.74_576.32 9.74_576.32 576.3207 9.739 9.76_337.17 9.76_337.17 337.172 9.763 9.83_389.17 9.83_389.17 389.1676 9.829 9.87_309.16 9.87_309.16 309.1644 9.874 METABOLITES_END #END