#METABOLOMICS WORKBENCH renpingl_20240503_210421 DATATRACK_ID:4814 STUDY_ID:ST003253 ANALYSIS_ID:AN005332 PROJECT_ID:PR002019 VERSION 1 CREATED_ON June 11, 2024, 12:41 pm #PROJECT PR:PROJECT_TITLE 4-diet multi-organ and multi-omic crosstalk PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Presently, dietary patterns have undergone significant shifts, and understanding PR:PROJECT_SUMMARY the intricate interplay between diet, particularly high fat and high sucrose PR:PROJECT_SUMMARY diets, the gut microbiome, and cardiometabolic health has become paramount. PR:PROJECT_SUMMARY These dietary patterns have been consistently associated with heightened PR:PROJECT_SUMMARY cardiometabolic risk factors including obesity, insulin resistance, PR:PROJECT_SUMMARY dyslipidemia, and hypertension. High-fat diets, in particular, contribute to PR:PROJECT_SUMMARY increased adiposity and ectopic fat deposition, exacerbating systemic PR:PROJECT_SUMMARY inflammation and oxidative stress, thereby promoting the development of PR:PROJECT_SUMMARY metabolic dysfunction. Similarly, high sucrose diets have been implicated in the PR:PROJECT_SUMMARY dysregulation of glucose homeostasis, leading to insulin resistance and PR:PROJECT_SUMMARY hyperglycemia, key hallmarks of cardiometabolic diseases such as type 2 diabetes PR:PROJECT_SUMMARY mellitus. Amidst this, the exploration of multi-omic profiles alongside the gut PR:PROJECT_SUMMARY microbial landscape has emerged as a pivotal avenue for unraveling the PR:PROJECT_SUMMARY complexities of cardiometabolic health dynamics affected by the effects of PR:PROJECT_SUMMARY high-fat and high-sucrose diets. The approach of using a multi-omic comparison PR:PROJECT_SUMMARY between organs offers a comprehensive lens through which the intricate molecular PR:PROJECT_SUMMARY signatures underlying the impact of dietary compositions, particularly high fat PR:PROJECT_SUMMARY and high sucrose, on metabolic health, can be examined. PR:INSTITUTE University of Sydney PR:DEPARTMENT School of Medical Sciences PR:LABORATORY Cardiometabolic Disease PR:LAST_NAME Liu PR:FIRST_NAME Renping PR:ADDRESS The Hub, Charles Perkins Centre, D17, The University of Sydney, NSW, 2006 PR:EMAIL renping.liu@sydney.edu.au PR:PHONE +61432953638 #STUDY ST:STUDY_TITLE Metabolomics studies on mouse liver samples on a Western diet ST:STUDY_SUMMARY Targeted metabolomics was performed using liquid chromatography-tandem mass ST:STUDY_SUMMARY spectrometry (LC-MS/MS).to measure polar metabolites in both positive and ST:STUDY_SUMMARY negative ionization mode on cardiac mice tissue acquired after a 30 week dietary ST:STUDY_SUMMARY intervention. ST:INSTITUTE University of Sydney ST:DEPARTMENT School of Medical Sciences ST:LABORATORY Cardiometabolic Disease ST:LAST_NAME Liu ST:FIRST_NAME Renping ST:ADDRESS Charles Perkins Centre ST:EMAIL renping.liu@sydney.edu.au ST:PHONE +61432953638 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 35 ST:NUM_MALES 35 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 6 weeks old SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Australian Resource Centre SU:ANIMAL_HOUSING 3 per cage SU:ANIMAL_LIGHT_CYCLE 12-hour light-dark cycle #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C59.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C59.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C59.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C61.3 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C61.3_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.1 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.1_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.2 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.2_liver.mzML SUBJECT_SAMPLE_FACTORS - C62.3 Sample source:liver tissue | Diet:chow RAW_FILE_NAME(Raw file name)=C62.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HF58.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF58.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF58.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF65.3 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF65.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.1 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.2 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HF67.3 Sample source:liver tissue | Diet:hfd RAW_FILE_NAME(Raw file name)=HF67.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS56.2 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS56.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS57.3 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS57.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.1 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.2 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HFHS66.3 Sample source:liver tissue | Diet:hfhsd RAW_FILE_NAME(Raw file name)=HFHS66.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HS60.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS60.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS60.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS63.3 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS63.3_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.1 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.1_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.2 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.2_liver.mzML SUBJECT_SAMPLE_FACTORS - HS64.3 Sample source:liver tissue | Diet:hsd RAW_FILE_NAME(Raw file name)=HS64.3_liver.mzML #COLLECTION CO:COLLECTION_SUMMARY Mouse liver samples were collected at the end of the experimental design (after CO:COLLECTION_SUMMARY 30-weeks on the diet) during the cull. These samples were immediately clamped CO:COLLECTION_SUMMARY with metal clamps and snap-frozen in liquid nitrogen and stored in -80 degrees CO:COLLECTION_SUMMARY Celsius until further analysis. This process was approved by the University of CO:COLLECTION_SUMMARY Sydney’s Ethics Committee (USYD # 2017/1294). CO:SAMPLE_TYPE Liver CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY 36 male C57BL/6J mice were allocated to four different diets (n = 7-8) TR:TREATMENT_SUMMARY consisting of a control diet (Chow), a high-sucrose diet (HSD), a high-fat diet TR:TREATMENT_SUMMARY (HFD), and a high-fat high-sucrose (western) diet (HFHSD) at 8 weeks of age. TR:TREATMENT_SUMMARY Mice had ad libitum access to their food and autoclaved water. One mouse was TR:TREATMENT_SUMMARY euthanised prior to the expected experimental endpoint due to the loss of body TR:TREATMENT_SUMMARY condition and was excluded from this study. 4 samples were not collected after TR:TREATMENT_SUMMARY euthanisation making the groups (n = 7-8) TR:TREATMENT Chow, HFD, HSD, HFHSD #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Approximately 50 mg of ground liver tissue was weighed into 2 mL Eppendorf tube SP:SAMPLEPREP_SUMMARY and subjected to a two-phase extraction protocol involving tissue, ice-cold SP:SAMPLEPREP_SUMMARY extraction medium (methanol:water, and chloroform). Samples were then SP:SAMPLEPREP_SUMMARY centrifuged at 14 000 x g at 4 °C for 25 min. The aqueous layer was transferred SP:SAMPLEPREP_SUMMARY into a new microfuge tube and reconstituted in the acetonitrile/methanol/formic SP:SAMPLEPREP_SUMMARY acid (75:25:0.2; v/v/v, HPLC grade; Thermo Fisher Scientific) for the HILIC SP:SAMPLEPREP_SUMMARY analysis, and acetonitrile/methanol (25:25; v/v/v, HPLC grade) for the AMIDE and SP:SAMPLEPREP_SUMMARY NAD analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Chromatographic method to detect analytes of NAD products CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Waters XBridge BEH Amide (100 x 2.1mm,2.5um) CH:SOLVENT_A 95% acetonitrile/5% water; 20mM ammonium acetate; 20mM ammonium hydroxide (pH CH:SOLVENT_A 9.0) CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT The LC gradient program is initialized with an initial mobile phase composition CH:FLOW_GRADIENT of 15% solvent A and 85% solvent B at a flow rate of 0.25 mL/min. Over the CH:FLOW_GRADIENT course of 8 minutes, the mobile phase composition undergoes a transition to 65% CH:FLOW_GRADIENT solvent A and 35% solvent B. Subsequently, at 8 minutes, the composition shifts CH:FLOW_GRADIENT to 98% solvent A and 2% solvent B, maintained for 1 minute. The mobile phase CH:FLOW_GRADIENT reverts back to the initial composition of 15% solvent A and 85% solvent B at 10 CH:FLOW_GRADIENT minutes. At 12.5 minutes, the flow rate is increased to 0.4 mL/min, while CH:FLOW_GRADIENT maintaining a constant mobile phase composition of 15% solvent A and 85% solvent CH:FLOW_GRADIENT B for a period of 2.5 minutes. Finally, at 15 minutes, the flow rate is reduced CH:FLOW_GRADIENT back to 0.25 mL/min. To ensure system stability, the final condition is CH:FLOW_GRADIENT maintained for 1 minute prior to subsequent analyses. CH:FLOW_RATE 0.250 – 0.400 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE API MS:ION_MODE NEGATIVE MS:MS_COMMENTS Targeted metabolite profiling was performed using MS multiple MS:MS_COMMENTS reaction-monitoring transitions. Multiple Reaction Monitoring (MRM) Q1/Q3 peak MS:MS_COMMENTS integration of the raw data files (Analyst software, v.1.6.2; ABSciex) was MS:MS_COMMENTS performed using software MultiQuant 3.0 (ABSciex). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS abundance MS_METABOLITE_DATA_START Samples C59.1 C59.2 C61.1 C61.2 C61.3 C62.1 C62.2 C62.3 HF58.1 HF58.2 HF65.1 HF65.2 HF65.3 HF67.1 HF67.2 HF67.3 HFHS56.1 HFHS56.2 HFHS57.1 HFHS57.3 HFHS66.1 HFHS66.2 HFHS66.3 HS60.1 HS60.2 HS63.1 HS63.2 HS63.3 HS64.1 HS64.2 HS64.3 Factors Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:chow Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hfhsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd Sample source:liver tissue | Diet:hsd NMN_0_0 8013088.322 12148574.08 4887697.455 6706079.16 5646077.362 7518735.379 4872974.746 5925741.246 5607236.561 3993526.26 6098255.961 3957704.006 4143716.832 3450540.192 5156144.36 3904930.79 4684880.496 6963856.536 8818123.087 5047507.977 5456188.144 4244000.524 7167349.957 9317066.306 6515439.505 9047992.388 3044971.251 11742680.52 7038424.95 11062690.03 8065673.751 NR_0_0 2537002.608 2388012.729 2268510.255 1743610.48 1590187.627 2753834.109 3771143.092 3445295.506 2167695.809 3130262.619 2732487.021 2962919.23 2883651.098 3768911.444 2574148.138 3184022.597 4434854.762 4911016.794 2358272.468 4053573.45 2359984.419 3224445.393 2918343.474 3120683.067 3898766.564 3905121.046 5464849.347 3375947.686 1932478.763 1798712.303 2840575.844 NaR_0_0 735185.5982 695646.5756 601425.6584 637685.4351 512402.0266 623645.37 483282.7462 516175.7636 620035.1892 532514.0879 575959.5005 470609.4404 504104.4361 452168.0232 436649.3952 492129.1767 640772.9506 616970.5376 664048.7161 538601.2966 677513.6915 502074.5774 549916.7859 679088.1402 596817.5313 651721.5 411287.8338 425387.4638 591697.0826 758781.2614 569043.8426 NaMN_0_0 731704.1137 931075.1955 453805.0442 656885.67 566870.8903 682808.6418 473720.1689 550098.8917 659189.0622 534611.0151 564987.0871 382713.1494 392033.0148 477883.5033 443454.2698 462180.8676 639605.4561 897642.5217 807883.5895 597115.7343 828372.6198 435867.5551 705464.4986 922801.0521 710822.5126 768352.6589 366566.0962 1056240.135 627278.48 1128619.669 785257.7905 NR_B 266911.7131 251249.4492 244730.5067 172836.0077 163568.9777 313852.6945 406356.5043 377205.3649 223380.8074 348255.7497 297466.8053 325644.1722 303017.6146 411645.8279 266892.3347 349562.2551 506919.3381 561601.2075 257647.1851 459120.8578 256591.3434 352491.1288 299636.2171 341900.7726 429205.2129 423424.7825 634558.5702 381268.9631 210673.7047 191894.6276 328993.4892 NR_C 12614.837 7721.5865 8797.346 22714.1285 10332.134 9188.838 15130.73 N/A 9574.194 10714.241 7748.2955 N/A N/A 5761.011 16390.3345 11388.4215 9980.6495 21626.883 14647.7565 11424.055 6833.409 10303.206 N/A 9239.378 16548.769 6568.53 13445.8135 N/A 17679.607 24053.5815 7755.666 NaR_B 1529708.026 1063906.084 1008889.958 550429.3805 1378363.689 1494114.396 N/A N/A 1673963.143 1102446.885 1071578.042 N/A 1517374.227 47540.5515 N/A N/A 72034.797 1592095.266 1430461.078 1516959.198 1514647.862 94899.4575 416886.4202 1583735.368 1510238.6 45191.414 759006.3059 1454835.631 112069.3045 1026820.331 80432.0939 NaAD_B 68203338.32 70023724.75 49510764.8 67252134.68 59021069.09 64022502.31 43287605.23 46180284.15 42630477.89 30690796.4 59156266.17 46682933.95 48164678.5 32282125.32 40743871.43 47195711.45 66509518.12 71043689.07 68286765.52 51322527.3 58764731.9 42312617.08 63742170.16 63687219.9 41687024.8 41057256.82 38036364.93 38661532.72 51151108.59 91171099.24 54365520.47 NaAD_0_0 50083196.91 49761211.01 36651614.32 48515154.06 44919535.22 46233823.12 32245590.93 33528283.21 32702903.97 21941447.81 46666015.19 33530563.13 34308793.51 23609558.72 31103074.05 34997305.53 49297198.84 52394056.28 50221265.37 36760789.05 43338161.1 31315475.31 45952091.61 46729246.45 30627948.44 30563599.11 29604838.24 27052338.47 37804114.85 64493008.3 39206762.37 NAM_0_0 989241240.4 941076932.8 802357507.3 1008356246 790009622.7 571660042.3 386872889.3 615112615.4 696751795.9 881051395.6 908577125.6 670465241.1 314415105 854756805.7 739962389.9 882842963.8 411772688.1 796626242.7 875906030.4 795200874 775103788.6 726058846 939075249.1 1057570215 959679874.3 1194844112 683987918.8 960763801.5 837692378.7 729624296.9 1091818689 NAM_B_0_0 404324349.3 357512103.5 299104392.5 399101608.1 289384227.3 204037468 138195405.8 206841912.1 256322981.6 324725753.8 348506265.7 244750446.4 109111219.6 349405069.6 275833157.9 358087585.9 139755584.8 289755353.7 325102551.4 298789849.1 278017579.4 258605236.3 360417510.8 407830839.4 343977643.7 502760343.3 265016887.6 359164737.4 333262662.2 259442708.6 430123286.6 NAM_C_0_0 118648873.9 101989236.5 83018727.52 116684290.1 84438169.24 52025704.51 39363765.06 60190129.51 77157393.85 91967141.67 101830684.1 71353612.55 30612721.96 102280099.9 86739679.78 104829586.1 37254023.93 84562877.63 93283998.52 84061397.78 81987493.51 73359747.13 99318331.84 124667652.5 113256639.2 153215387.9 72435589.97 107851361.9 94988158.03 73917360.27 116666935 MeNAM_0_0 44411100.41 31192144.25 37316508.67 35353247.34 38032394.83 26229091.66 21912867.24 71688333.4 35603173.75 35827611.76 52711979.59 35971221.86 38304439.79 39713057.46 33540158.55 42641412.88 36609545.56 30769906.45 35748137.24 17548063.65 27087203.35 36130009.75 39333305.76 24783707.64 24161302.91 15164805.9 19074871.96 55678871.83 21818402.03 39899714.45 40151462.92 MeNAM_A 11668026.41 8796199.2 11212844.99 10829530.21 10815178.2 7555020.494 5931255.483 21076723.31 10226102.27 10587588.29 14720503.02 9841417.224 10872443.66 11734780.52 9782444.748 13046271.51 10292428.23 9279102.598 9951862.22 4923384.327 7816130.158 10905014.83 11406555.19 7568691.41 6702383.916 4312503.484 5402545.476 17130948.52 6342291.206 11513987.05 11893397.47 MeNAM_B 18804882.87 13018846.68 15906316.68 15347890.79 14967455.48 10459939.76 8729304.338 32412631.44 15920596.46 15338146.94 21316250.29 14546320.94 16787529.58 16903727.87 13469131.62 18135141.61 14018303.07 13241005.9 14207609.96 6823572.247 11694981.48 16185150.32 15862989.65 10796334.31 9729799.53 6352515.475 8142946.723 25680939.73 9923627.715 15163008.32 16025509.96 MeNAM_C 9236293.572 12406839.08 14416178.71 11150150.41 18710960.19 12119515.92 9775020.714 10650919.06 8074017.865 8494232.137 12881259.82 13356224.69 10782525.63 8250966.835 9804218.953 6466955.321 12145627.47 10484937.02 17220099.25 8641131.854 14197412.4 8529974.157 11844089.67 14114526.47 12073973.49 11357264.15 8319774.413 11936483 12971289.6 23326169.41 16583305.13 NA_0_0 5474888.158 4810442.513 3895944.542 5157871.657 3785650.236 2641822.173 1909702.069 2931863.594 3613387.036 4704887.209 4634081.926 3610202.394 1501678.913 4734623.496 3996617.047 4651265.039 1769504.96 3814468.771 4267841.609 3917197.759 3608624.698 3400623.466 4694994.495 5790444.428 5488652.471 7262979.352 3339034.433 4995780.163 4357123.383 3294855.281 5740142.191 NA_B_0_0 21020321.51 18408883.91 16357495.81 20565803.89 14829360.24 10492671.35 7335335.585 11571866.57 14227009.03 17725016.73 17536370.42 13374803.76 5744321.592 17809176.11 16115291.56 17785429.07 7197993.14 14755768.27 16667115.75 15702631.2 14469215.7 13636431.01 18020633.75 21974345.97 19665848.83 28694121.22 13139860.77 19179962.63 16709364.18 12970829.19 21987377.62 NA_C_0_0 2761684.129 2413997.632 2190198.635 2789299.209 1903294.576 1447939.825 946669.101 1434341.945 1794647.564 2499830.715 2409822.722 1890148.814 761945.321 2357353.111 2007699.605 2486359.381 1005608.107 2155266.136 2362326.311 2083248.117 1962126.207 1864069.058 2603373.665 2870120.265 2613218.614 3513069.734 1785890.148 2480545.383 2248887.966 1724889.849 2913042.726 NAD_0_0 659825828.7 641615047.9 494121481.1 592767252 541370359.3 620379936.2 433595618.2 464833284.4 459261734.2 297776583.4 561323790.5 472896827.5 469918983.2 336381822.3 412224131 460908315.8 643357157 626917570.5 640329357.7 502167877.8 545760119.6 427555598.8 599744817.2 577263655 435391884.4 403153446.8 417239306.8 376883314.4 499999788.4 803103331.4 526064914.9 NADH_A 8218541.973 10698007.62 5553035.243 7252361.387 7246412.244 8359785.047 6834335.357 6815222.249 4656143.693 4371613.914 6029227.316 6053619.262 5232145.669 5033418.739 6127311.423 5848430.261 6157204.485 6463907.681 6259839.73 3903416.976 5089559.675 6738463.871 11107570.15 5003411.816 3040754.856 7256804.256 5848512.608 8857644.468 6984129.608 13696349.6 6965766.529 NADH_B 234947464.1 305338692.4 162684635.6 212593748.3 224300223.1 242996713.2 204372724.6 202451830.9 142544284.8 130392598.1 185059964 184226087.5 156942728.9 145412974.7 183268678.6 170863672 183833498.8 199392477.1 185276358.4 120498160.1 154967310.7 198179868.1 321137175.2 155102634.9 93069933.98 203964917.1 172684267.8 261415861.8 197508579.3 388466848.3 203081020 NADP+_A 3372132.031 6309436.853 3474153.577 5896800.287 4251619.425 4751308.156 4316178.23 3449941.464 3403706.268 3288101.038 3149281.717 2020544.364 2275162.372 2408175.008 2303193.021 1942509.393 3976012.625 5619089.447 5291589.173 4240812.116 4254286.262 3573036.883 5031098.119 5747064.537 2389260.264 4934552.366 2337164.956 4756059.193 4708994.379 9835518.194 5428225.413 NADP+_B 10974450.19 23445721.67 12195639.65 22658385.58 14247912.52 17099967.52 15352903.66 12621356.23 12754272.21 11811792.61 11374430.92 7233038.959 8225610.174 8810261.12 8430477.601 7537942.54 14235213.6 20487070.27 19213116.91 15707529.27 16384845.72 12070769.31 17719783 23385503.03 8500888.836 17702701.64 7941157.815 16968652.22 17392508.54 35528013.28 19947816.38 NADPH 35533255.92 47713149.98 43811659.64 53091929.96 64027742.18 74024409.94 37792465.55 37775402.61 28593955.32 30417151.05 50735924.16 25288020.85 32735218.16 24153865.57 29720155.63 21202249.22 37655066.77 39946292.34 53617547.06 31708940.5 32349018.7 60359116.25 68054607.6 58907128.84 16777294.13 66584730.32 37772676.24 39242497.56 56760447.33 208615876 66010983.58 Me2Py 10140871.38 7677152.364 3921879.982 8334296.797 3692156.605 4447943.266 2303046.974 4061589.162 10046771.33 7232407.804 12057256.46 8832215.133 4311236.412 8993929.292 8012605.558 9556887.676 6047900.56 9629682.687 9176940.223 9249465.796 9366524.205 7034002.621 9875659.992 14979685.38 8749826.74 7437028.259 7771470.943 8011245.706 8123401.355 5126105.939 6650008.004 Me4Py 60105956.12 49977830.28 20297054.76 59318753.75 19193662.54 22149132.76 10339260.07 20002161.06 49098943.81 44140247.5 83675955.54 50403214.23 19457026.46 45517604.52 37566381.71 50577465.84 28678878.39 66980574.53 56447856.25 55501490.04 63650714.95 37887454.92 55953600.93 98178227.14 52269675.9 42492715.59 40770081.78 54038706.78 44987974.26 28576879.72 38589333.03 ADPr_A 321700020 366325858.2 315127700.9 382834662.4 302718482.6 333201506.6 324639465.6 268666943.9 347911589.2 301711122.6 321211558.9 206529598.7 227203201.5 245448506.4 202751115.2 239509723.2 209706129 364248094.9 384342678.8 369383152.4 217816420.2 254355895 286863313.7 305116415.2 350312215 453120525.3 213978662.4 284134938.1 283782448.3 465607100.7 471624111.7 ADPr_B 361929769.7 395425381.8 350658732.4 443309958 335869272.1 351616448.4 350571313.3 290759144.8 379681880.2 335031374.2 351353073.5 228894403.3 260925832.2 271453753.7 224971027.6 252925496.5 240177746.9 378918828.9 402384730.3 368930003.9 239701150.9 252358368.2 324556372.2 336082465.7 380295911.8 454731980.6 224915136 322940307.7 295226045.5 486206192.4 533671745.1 ADPr1 178928013.4 194932538.7 175470743.8 216813726.8 173265523.8 174393997.2 173010617.2 147062066.9 193826985.8 172875904.8 174772203 114488617.1 120742476 145430333.7 101955393.7 126629491.2 113597029.6 185858901.6 206436917.6 194110464.4 126443975.5 132445419.6 164957940.2 177367412.6 187674592.1 240432160.6 117721012.2 161895688.4 154528184.8 266497481.6 283259717.9 ADPr2 187823171.3 200485556.2 181359954.4 223002072.6 165298674.4 188714372.3 169746685.2 143653995.3 191166992 181639590.2 178458212.5 114792114.8 118121248.5 148981245.8 109859231.5 134303689.3 117741633.2 201176482.4 211822021.4 195152870 131054637 140702298.4 176370728.6 193407708.1 193690559 249139197.5 119755439 165281670.3 160823028.7 287129152.9 296566355.2 NAM1 1196769169 1100630237 956561368.7 1185360791 888951275.6 746208954.8 540891354.9 791566864.8 875172300.8 1069564888 1060567148 837866878.2 415734420.4 1080060691 910032536.9 1052838703 525805856.4 985658659.2 1065678952 967640935.6 916597702.8 880840939.1 1080380773 1194345426 1149351133 1491588577 810035005.4 1114201826 1065442097 882225709.5 1238926522 NAM2 489578367.2 425702476.7 389165683 460028595.6 349748704.5 267516496.6 179840247.4 276147224.4 332734101.2 435770193.3 431135330.9 327635721.5 151090095.8 435871485.7 361001079.9 406541693.2 183839428.2 364296556.4 413997509 382204092.8 336772797.9 321200098.9 454960243.4 494888500.2 469817621.8 604030498.8 318529989.4 429492683.8 417070601.3 323096665.6 529920607.8 NAM3 300977530.9 249293069.6 231906159.2 277849961.3 212351602.4 148226242.7 112835200.5 169893182.2 201050191 256704757.9 255168660.7 183943300.8 90601361.2 260525209 223760156.3 262362336.9 109955468.9 223795518.4 239684693.6 221641918.6 204829197.8 186191265.1 271950196.8 304528967 278151373.5 393472902 185559680.9 265736952.6 260438868.4 184497065.6 287917150.6 NMN1 7523778.885 10338369.59 4833424.215 7327108.427 5091645.773 6887540.084 3735849.49 5029930.61 5252151.004 4138900.109 5177283.589 3022929.423 4128790.221 2991588.525 3793154.359 4000971.665 4552054.648 5541535.733 7905607.748 4723778.402 6550095.705 3713880.581 6964607.019 7557138.368 5294601.271 6858968.417 2429079.32 11286161.55 5275571.871 11011246.98 7213538.686 NMN2 2504002.269 3986830.825 1653789.104 2175193.514 1687182.682 2204451.424 1227910.342 1629746.153 1530351.966 1434751.253 1628661.354 892050.1135 1322896.558 1009154.093 1273854.435 1329305.577 1461458.178 2227697.242 2620905.897 1467496.153 2008378.399 1137700.978 2082299.805 2810887.832 1663432.012 2565718.683 969520.7645 3477711.863 1882213.861 3426394.498 2085412.916 NMN3 1549722.567 2884807.562 1211203.723 1861912.818 1342365.848 1691719.1 988800.7005 1131833.939 1170512.905 973484.7955 1260015.437 895929.823 934262.5285 765810.388 1035907.342 1032539.471 1299396.438 1785555.148 2347352.717 1385851.11 1946542.871 1006939.4 1963330.693 2467419.655 1228638.959 1683148.899 850646.889 2850452.933 1372964.016 2587819.169 1453480.597 NR1 4110398.81 4105891.482 3729124.152 2944467.314 2588316.997 4618265.828 6469433.016 5640658.67 3404253.791 5176476.129 4695878.418 5112333.12 4691930.055 6121082.202 3963480.889 5311021.133 7602159.461 8594336.982 4054734.788 7314457.617 4202250.037 5174247.978 4727034.483 5351786.297 6573608.189 6300871.543 8389319.211 5955764.2 3198712.993 3168354.561 4394320.595 NR2 583072.4797 566408.7611 510815.9328 415562.703 362733.4728 656164.6857 890555.0721 799620.2618 482041.4761 748397.7437 659815.2717 730295.6179 648662.2512 842006.6161 561975.7409 736354.6725 1115229.916 1203388.932 573644.4609 969399.3611 587200.4335 752312.4546 651346.6526 746993.8902 914364.6371 896402.3565 1260403.1 818943.2109 433219.7974 451429.8345 622243.6594 NR3 333606.1371 317751.7726 284445.5672 227437.4928 196662.038 372586.2605 486209.5756 464344.0149 270415.5058 428648.0167 376253.3276 398987.9501 357529.2805 493150.8235 308202.442 423965.3304 633862.181 703853.0088 321554.9898 560298.2791 326205.7333 418750.6736 380127.788 419534.2484 534660.505 513814.7059 726589.6663 485214.3595 248349.1653 255108.6998 359500.8485 NAD1 238412928.8 234877546.5 173910197.2 208049242.7 186989811.3 218779148.3 150678724.6 161920642.5 149980425 106304575.9 201874242.7 160534614.1 164793609.6 116194561.1 145886143.7 169385031.3 232724160.9 240721098.6 229363073.3 175398094.7 206030879.2 148415968.9 212356628.5 198757885.2 145870470.5 140104657.7 139270002.1 124963768.7 176007654.6 286598588.1 183314702.7 NAD2 6508251.25 6236514.549 4613540.51 5734437.111 4743885.763 5862588.436 4095860.528 4256871.762 4020403.78 2909401.031 5446230.787 4459706.548 4420585.558 2906518.638 3814871.651 4568264.35 6384085.847 6129446.429 5921463.819 4679377.596 5465087.759 3917391.852 5858211.944 5603415.471 3973414.661 3806572.405 3765002.495 3439783.474 4750770.3 7758161.205 4974204.72 NAD3 1724850.692 1724365.54 1216888.034 1568446.361 1393489.61 1589507.118 1107492.275 1189574.612 1085720.224 769772.3578 1461552.912 1168219.417 1201486.506 815032.4634 1049092.137 1219974.355 1723525.407 1726655.848 1677981.891 1296631.635 1518819.295 1046873.833 1533510.19 1527950.669 1000825.283 1027243.824 1037155.501 976460.8035 1332974.23 2123775.146 1335198.071 NADP1_pos 4757992.7 8758037.781 4519493.596 8421483.378 5260601.29 6634203.923 6506029.904 4588634.159 4671828.487 4497028.744 4302470.842 2885808.194 2925268.611 3010389.033 3053824.927 2758897.308 5739428.93 7972632.684 6936044.001 6069789.058 6555837.442 4934917.544 6803974.817 9140922.658 3245455.895 7015182.137 2921365.229 6668796.654 7214983.732 15225608.9 8039366.765 NADP2_pos 2141866.475 4283781.473 2138000.257 3945887.482 2517736.685 3073462.65 2866245.057 2244929.707 2215750.681 2151506.673 2036824.562 1341144.217 1352339.83 1500533.677 1352816.12 1218063.101 2793942.454 3869752.272 3413326.596 2866785.956 2921666.823 2385112.861 3170537.362 4269124.287 1452873.844 3314090.539 1400805.004 3159153.217 3190407.027 6805082.197 3639812.584 NADP3_pos 2827665.88 5568726.482 2625855.318 5121982.454 3345460.335 4284985.413 3895872.921 2808617.742 2880805.437 2840846.306 2582716.879 1734536.026 1877273.592 1892163.554 1804285.132 1557307.116 3488350.02 5030841.012 4476288.336 3754442.999 3992347.287 2943160.641 4139703.106 5559506.845 1859257.283 4186227.78 1664988.692 4088540.284 4426387.538 8291639.627 4677458.218 NAMN1 1200853.116 1631173.248 758417.7828 1096583.49 816612.4766 1074958.357 622167.5566 804958.3264 1062045.338 736812.0645 900348.5444 481630.1162 599712.698 643144.3086 588748.9589 586962.8814 1035066.82 1477374.503 1579119.203 980610.0442 1509154.083 783384.4182 1178618.641 1453148.707 1158308.775 1180987.183 490740.2317 1510160.459 895071.3515 1653144.169 1313545.906 NAMN2 349934.1565 403303.1982 254634.4557 301996.6092 287266.2974 336266.7618 221114.0517 283473.9362 347950.3738 252891.986 273629.1505 189650.929 220598.6345 252201.6034 222727.6447 227695.2886 358735.1739 436291.7166 430476.6939 304789.4227 464221.5878 259591.5991 334087.3577 465343.5313 352636.2478 362265.1498 187795.8423 429740.0178 289738.3641 431287.4646 361690.2966 NAMN3 280004.0432 401013.6914 224228.846 266009.4408 227452.5223 269240.9738 179926.75 220637.9543 244583.2035 228996.0003 228198.4536 169706.0247 176330.7449 196303.7956 197503.4662 207453.0386 235943.0558 347772.0542 366500.3123 253294.241 297889.3033 198874.9796 278559.7942 363324.4372 265513.3023 275848.4094 177221.9622 374903.8605 216563.1752 380062.102 296300.012 MeNAM1 29183989.9 19660055.76 24291907.36 21372765.37 23454724.03 16432811.85 14007050.47 43680587.39 22371545.15 22254746.45 31653889.82 21859256.98 23645392.08 25102142.12 21046811.84 27480641.22 22021307.27 19193129.95 20825893.17 11672214.6 16984494.6 22298097.73 22456734.94 16305247.11 14644395.95 9624954.347 13278521.38 36567590.29 14637471.88 24016569.93 24221320.71 MeNAM2 13566659.6 9192967.496 11262110.2 10200346.74 11455628.09 7294478.263 5557548.019 20252715.51 10116387.08 10370733.46 14976477.92 9784694.95 10309852.11 11726594.97 9508708.055 12582866 10427734.56 8916049.834 10741550.55 5207910.713 7886007.822 10287194.65 10442721.34 7575960.517 6556790.908 4406591.341 5799768.688 17328268.62 6827347.507 11056031.79 10965557.9 MeNAM3 10195369.33 6790279.782 8786344.079 7896484.897 8118003.403 5615793.337 4397593.715 16983343.65 8100646.967 8372472.383 11345278.3 7852960.644 9352358.616 9611482.609 7258660.143 9532251.5 7827782.638 7137897.709 8008973.423 3861397.154 5826874.443 7878834.533 7779022.171 5251931.114 5132789.678 3226661.602 4416487.21 12499307.58 5054755.7 8675021.797 8916770.428 ATP 2284831.988 4971090.08 6037395.555 8161342.88 6892262.279 15022542.2 1248269.299 2536473.306 2483613.256 6657208.291 3801475.646 1890737.403 1392054.938 3945651.856 3856091.763 1842759.084 7120201.904 7189483.699 21840515.29 9675328.309 40460607.32 12149486.35 19032811.32 3977133.605 1903014.87 14124901.62 2572438.61 3836563.111 5342150.409 63877751.32 10023890.2 NADneg540 1339022.199 1515880.941 837562.5002 1237445.311 1068872.643 1110771.629 865961.5653 841123.0042 867894.3367 619841.6442 1091065.85 877484.5205 855020.911 598811.4437 830223.7475 825580.968 1322689.3 1476792.026 1396727.104 1119824.936 1206640.156 867912.3182 1093506.768 1210079.616 891833.008 797331.44 746859.3166 800309.721 1121912.646 1890341.129 1014753.224 NADneg159 1274782.122 1211376.96 775873.5874 1168656.094 906623.111 1010773.082 778539.8965 693355.6738 688380.8585 529771.0439 978652.7205 727729.5937 784395.4651 535076.6208 681669.58 683935.6155 1137967.945 1284256.332 1275987.882 944907.334 934977.636 748728.027 1044350.405 1077441.6 696047.0008 704828.2168 672695.733 673675.1105 1016046.368 1389114.013 727722.211 NADPneg621 1408582.845 2404415.312 1323250.42 2238000.576 1502983.549 1871376.64 1885782.99 1291994.409 1388720.131 1277607.069 1117373.572 892655.443 855157.319 1018964.095 921883.8975 817317.7245 1738934.355 2398059.33 2269473.804 1654918.597 1934118.203 1554806.876 1989590.074 2644385.831 1003860.188 2081247.462 962177.146 2027690.331 2325128.821 4330220.741 2374437.529 NADPneg159 256950.214 434819.4995 240835.9925 420027.7975 292337.483 372104.8371 368329.49 238385.4085 265412.8775 248234.996 209940.967 168669.953 163546.727 192112.569 171390.481 157716.2365 305110.7985 404930.7695 434726.217 337882.5191 373504.472 262457.8315 379417.1765 506358.142 185071.6985 406434.2765 174956.9345 349481.0415 434828.243 854603.9397 451356.998 NADHneg 6412790.074 9582680.314 4582788.37 5942695.332 6507635.469 7105864.829 5105245.215 5404156.299 3375480.435 3209616.198 4909310.327 4529647.997 3902427.234 3737187.554 4580694.008 4297865.123 4469016.126 5505840.333 5815524.214 2921990.724 3899077.965 5161279.078 10220640.92 3921667.522 2347688.379 5715838.156 4615581.189 7631820.791 5004803.19 14916431.41 5322368.852 NADPHneg 578641.6565 854179.206 688039.0265 866868.5995 939845.4465 1281438.524 637717.9465 602669.479 486458.056 500436.7285 700492.672 389106.943 444046.6185 387823.834 491095.757 352541.5105 649381.8635 701739.559 962767.316 580135.8965 593096.1885 962703.109 1205506.543 988358.5505 284551.3705 1219432.417 586545.2495 627878.889 989578.5755 4227903.316 1127204.611 cADPribose.1 2357065.435 2257612.946 2223426.533 2279413.258 1929342.457 2079453.767 1970527.846 1855435.547 2006104.771 1917311.735 1937318.542 1332136.589 1396209.033 1702684.41 1121448.627 1491690.033 1390812.15 2356976.664 2718959.547 2461016.549 1396784.225 1529454.264 2064041.564 1913309.177 2162352.269 3403843.553 1336034.423 1891074.358 1893262.85 3752388.057 3714373.22 cADPribose.2 92506929.98 98116042.87 97743640.58 102783778.9 85954459.29 92488273.34 87125886.13 77225012.6 91569408.28 78747454.21 87477035.61 56023882.82 60170165.51 75239362.35 50920082.37 60454188 62053394.1 104981887.3 113469266.5 106475610 61772052.31 68562224.53 86406243.81 87119891.42 94266356.57 138908238.3 60468372.19 79751743.98 82348161.14 149353258.1 161960961.7 NADP1_neg 7236754.49 13030685.22 6805553.919 10993860.75 8501271.652 10049525.19 9581129.388 6651170.595 7230619.374 6768867.127 6143007.048 4483854.382 4301798.742 5254034.57 4833093.225 4286102.761 8162842.646 12193234.22 11914381.38 9202318.478 10131351.51 8204216.368 10446153.52 14049094.99 5303375.305 11246335.3 4703373.102 9297248.832 11784166.56 23600768.32 12492869.24 NADP2_neg 4205409.886 7483248.475 3847629.155 6383707.401 4902290.347 5909555.818 5562548.692 3798956.75 4110432.602 3907726.485 3516074.734 2637841.156 2523762.036 3076038.224 2791003.467 2492614.906 4862868.927 7283459.674 6684626.919 5290505.334 5869186.656 4640624.841 5927833.243 8198990.01 3110036.02 6641185.232 2693511.676 5883219.509 6912153.695 13644927.18 7152574.666 NADP3_neg 2383473.829 4434177.943 2197605.198 3623685.974 2783558.045 3417394.657 3152920.441 2181167.197 2370681.768 2247686.692 2047070.418 1452621.147 1437998.887 1753219.095 1568302.023 1365017.284 2711413.399 4138992.866 3904219.836 3085396.223 3231189.998 2591614.164 3292667.792 4561295.831 1740735.469 3684590.288 1524903.058 3247764.841 3682017.9 7559394.771 4037486.409 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet Name/Standardized name PubChem identifiers KEGG NMN_0_0 Nicotinamide ribotide 14180 C00455 NR_0_0 Nicotinamide riboside 439924 - NaR_0_0 D-Ribosylnicotinate 161233 - NaMN_0_0 Nicotinic acid mononucleotide 53477721 - NR_B Nicotinamide riboside 439924 - NR_C Nicotinamide riboside 439924 - NaR_B D-Ribosylnicotinate 161233 - NaAD_B Nicotinic acid adenine dinucleotide 165491 - NaAD_0_0 Nicotinic acid adenine dinucleotide 165491 - NAM_0_0 Niacinamide 936 - NAM_B_0_0 Niacinamide 936 - NAM_C_0_0 Niacinamide 936 - MeNAM_0_0 1-Methyl nicotinamide 457 - MeNAM_A 1-Methyl nicotinamide 457 - MeNAM_B 1-Methyl nicotinamide 457 - MeNAM_C 1-Methyl nicotinamide 457 - NA_0_0 Nicotinic acid 938 - NA_B_0_0 Nicotinic acid 938 - NA_C_0_0 Nicotinic acid 938 - NAD_0_0 NA-D+ 5893 - NADH_A NADH 439153 - NADH_B NADH 439153 - NADP+_A NA-DP+ 5886 - NADP+_B NA-DP+ 5886 - NADPH NA-DPH 5884 - Me2Py N1-Methyl-2-pyridone-5-carboxamide 69698 - Me4Py N1-Methyl-4-pyridone-3-carboxamide 440810 - ADPr_A ADP-ribose 33576 - ADPr_B ADP-ribose 33576 - ADPr1 ADP-ribose 33576 - ADPr2 ADP-ribose 33576 - NAM1 Niacinamide 936 - NAM2 Niacinamide 936 - NAM3 Niacinamide 936 - NMN1 Nicotinamide ribotide 14180 C00455 NMN2 Nicotinamide ribotide 14180 C00455 NMN3 Nicotinamide ribotide 14180 C00455 NR1 Nicotinamide riboside 439924 - NR2 Nicotinamide riboside 439924 - NR3 Nicotinamide riboside 439924 - NAD1 NA-D+ 5893 - NAD2 NA-D+ 5893 - NAD3 NA-D+ 5893 - NADP1_pos NA-DP+ 5886 - NADP2_pos NA-DP+ 5886 - NADP3_pos NA-DP+ 5886 - NAMN1 Nicotinic acid mononucleotide 53477721 - NAMN2 Nicotinic acid mononucleotide 53477721 - NAMN3 Nicotinic acid mononucleotide 53477721 - MeNAM1 1-Methyl nicotinamide 457 - MeNAM2 1-Methyl nicotinamide 457 - MeNAM3 1-Methyl nicotinamide 457 - ATP ATP - C00002 NADneg540 NA-D+ 5893 - NADneg159 NA-D+ 5893 - NADPneg621 NA-DP+ 5886 - NADPneg159 NA-DP+ 5886 - NADHneg NADH 439153 - NADPHneg NA-DPH 5884 - cADPribose.1 Cyclic ADP-ribose 123847 - cADPribose.2 Cyclic ADP-ribose 123847 - NADP1_neg NA-DP+ 5886 - NADP2_neg NA-DP+ 5886 - NADP3_neg NA-DP+ 5886 - METABOLITES_END #END