#METABOLOMICS WORKBENCH jroth002_20190717_214516 DATATRACK_ID:1774 STUDY_ID:ST001222 ANALYSIS_ID:AN002035 VERSION 1 CREATED_ON 03-03-2022 #PROJECT PR:PROJECT_TITLE Untargeted metabolomics of honey bees exposed to selenate or cadmium PR:PROJECT_SUMMARY Effects of selenate and cadmium exposure on honey bees. PR:INSTITUTE University of California, Riverside PR:LAST_NAME Rothman PR:FIRST_NAME Jason PR:ADDRESS 900 University Ave., Riverside, CA, 91766, USA PR:EMAIL jroth002@ucr.edu PR:PHONE 9518275817 PR:DOI http://dx.doi.org/10.21228/M8D98R #STUDY ST:STUDY_TITLE Effects of selenate and cadmium exposure on the honey bee metabolome (part-II) ST:STUDY_SUMMARY We moved one frame of brood each from five healthy honey bee colonies with ST:STUDY_SUMMARY marked Italian queens and housed them in a hive body at 35°C and 50% humidity ST:STUDY_SUMMARY under constant darkness. We then allowed the bees to emerge, mixed the newly ST:STUDY_SUMMARY emerged workers (NEWs) to randomize their colony of origin and placed NEWs into ST:STUDY_SUMMARY 13 cm x 10.5 cm x 6.5 cm wire cages equipped with feeders containing 35mL of ST:STUDY_SUMMARY deionized water and 35mL 50% sucrose. We also provided a pollen patty to each ST:STUDY_SUMMARY cage of bees consisting of 269g corn syrup, 113g sucrose and 113g of Bee Pro ST:STUDY_SUMMARY (Mann Lake, Hackensack, MN). To inoculate the newly emerged workers with their ST:STUDY_SUMMARY “core” microbiome, we collected 50 mL of foragers from the source hives of ST:STUDY_SUMMARY the NEWs, immobilized the bees at 4°C, aseptically dissected out the abdomens ST:STUDY_SUMMARY and macerated the whole abdomens in 50% sucrose. We added 1 mL of the resulting ST:STUDY_SUMMARY slurry to 34 mL of 50% sucrose solution and fed it to the NEWs. We allowed the ST:STUDY_SUMMARY bees to feed ad libitium on the mixture for two days before replacing the ST:STUDY_SUMMARY feeders with 50% sucrose. We allowed the bees to feed for three more days to ST:STUDY_SUMMARY fully establish a microbiome. Once the bees had an established microbiome, we ST:STUDY_SUMMARY prepared treatment feeding solutions of 50% sucrose (as a no metal/metalloid ST:STUDY_SUMMARY control), 50% sucrose spiked with 0.6 mg/L sodium selenate or 50% sucrose with ST:STUDY_SUMMARY 0.24 mg/L cadmium chloride (Alfa Aesar, Ward Hill, MA) and pollen patties spiked ST:STUDY_SUMMARY with either 6.0 mg/L selenium or 0.46 mg/L cadmium as in Hladun et al 2015. We ST:STUDY_SUMMARY again allowed the bees to feed ad libitium. We sampled three bees from 13 cages ST:STUDY_SUMMARY after four days of continuous exposure to the above-mentioned treatments and ST:STUDY_SUMMARY immediately placed the samples on dry ice, followed by long-term storage at -80 ST:STUDY_SUMMARY °C. ST:INSTITUTE University of California, Riverside ST:LAST_NAME Rothman ST:FIRST_NAME Jason ST:ADDRESS 900 University Ave. ST:EMAIL jroth002@ucr.edu ST:PHONE 9518275817 ST:SUBMIT_DATE 2019-07-17 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Apis mellifera SU:TAXONOMY_ID 7460 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - cadmium-1 Factor:Cadmium SUBJECT_SAMPLE_FACTORS - cadmium-2 Factor:Cadmium SUBJECT_SAMPLE_FACTORS - cadmium-3 Factor:Cadmium SUBJECT_SAMPLE_FACTORS - cadmium-4 Factor:Cadmium SUBJECT_SAMPLE_FACTORS - control-1 Factor:Control SUBJECT_SAMPLE_FACTORS - control-2 Factor:Control SUBJECT_SAMPLE_FACTORS - control-3 Factor:Control SUBJECT_SAMPLE_FACTORS - control-4 Factor:Control SUBJECT_SAMPLE_FACTORS - QC-1 Factor:QCPool SUBJECT_SAMPLE_FACTORS - QC-2 Factor:QCPool SUBJECT_SAMPLE_FACTORS - QC-3 Factor:QCPool SUBJECT_SAMPLE_FACTORS - selenium-1 Factor:Selenate SUBJECT_SAMPLE_FACTORS - selenium-2 Factor:Selenate SUBJECT_SAMPLE_FACTORS - selenium-3 Factor:Selenate SUBJECT_SAMPLE_FACTORS - selenium-4 Factor:Selenate SUBJECT_SAMPLE_FACTORS - selenium-5 Factor:Selenate #COLLECTION CO:COLLECTION_SUMMARY We sampled three bees from 13 cages after four days of continuous exposure to CO:COLLECTION_SUMMARY the treatments and immediately placed the samples on dry ice, followed by CO:COLLECTION_SUMMARY long-term storage at -80 °C. CO:SAMPLE_TYPE Insect tissue CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY Once the bees had an established microbiome, we prepared treatment feeding TR:TREATMENT_SUMMARY solutions of 50% sucrose (as a no metal/metalloid control), 50% sucrose spiked TR:TREATMENT_SUMMARY with 0.6 mg/L sodium selenate or 50% sucrose with 0.24 mg/L cadmium chloride TR:TREATMENT_SUMMARY (Alfa Aesar, Ward Hill, MA) and pollen patties spiked with either 6.0 mg/L TR:TREATMENT_SUMMARY selenium or 0.46 mg/L cadmium and allowed the bees to feed ad libitium. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were freeze-dried, homogenized, and extracted with 30:30:20:20 SP:SAMPLEPREP_SUMMARY acetonitrile:methanol:water:isopropanol. Samples were then sonicated, vortexed, SP:SAMPLEPREP_SUMMARY and centrifuged before analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY We analyzed targeted, polar primary metabolites on a Xevo TQ-XS triple CH:CHROMATOGRAPHY_SUMMARY quadrupole mass spectrometer (Waters) coupled to an I-class UPLC system (Waters) CH:CHROMATOGRAPHY_SUMMARY in the UC Riverside Metabolomics Core Facility. We used a ZIC-pHILIC column (2.1 CH:CHROMATOGRAPHY_SUMMARY x 150 mm, 5 µM) (EMD Millipore) for separations with the following mobile CH:CHROMATOGRAPHY_SUMMARY phases:(A) water with 15 mM ammonium bicarbonate adjusted to pH 9.6 with CH:CHROMATOGRAPHY_SUMMARY ammonium hydroxide and (B) acetonitrile. We set the flow rate to 200 µL/min and CH:CHROMATOGRAPHY_SUMMARY held the column 50° C with an injection volume of 1 µL. We used the following CH:CHROMATOGRAPHY_SUMMARY gradient: 0 min, 90% B; 1.5 min, 90% B; 16 min, 20% B; 18 min, 20% B; 20 min, CH:CHROMATOGRAPHY_SUMMARY 90% B; 28 min, 90% B. CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm, 5um) CH:COLUMN_TEMPERATURE 50 CH:FLOW_GRADIENT 0 min, 90% B; 1.5 min, 90% B; 16 min, 20% B; 18 min, 20% B; 20 min, 90% B; 28 CH:FLOW_GRADIENT min, 90% B CH:FLOW_RATE 200 ul/min CH:SOLVENT_A water with 15 mM ammonium bicarbonate adjusted to pH 9.6 with ammonium hydroxide CH:SOLVENT_B acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME UC Riverside Metabolomics Core Facility AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS We operated the MS in selected reaction monitoring mode with source and MS:MS_COMMENTS desolvation temperatures at 150° C and 500° C, respectively, with the MS:MS_COMMENTS desolvation gas set to 1000 L/hr, cone gas set to 150 L/hr and collision gas set MS:MS_COMMENTS to 0.15 mL/min. We used nitrogen gas for each step, except for the collision MS:MS_COMMENTS gas, which was argon, and we set capillary voltage to 1 kV in positive ion mode MS:MS_COMMENTS and 2 kV in negative ion mode. Similar to the untargeted methods, we generated a MS:MS_COMMENTS quality control sample by pooling equal aliquots of each sample and analyzed the MS:MS_COMMENTS QC sample every 3-4 injections to monitor system stability and performance. We MS:MS_COMMENTS processed the metabolite data (peak picking, alignment, deconvolution, MS:MS_COMMENTS integration, normalization, and spectral matching) with Progenesis Qi software MS:MS_COMMENTS (Nonlinear Dynamics, Durham, NC). We used Skyline software (MacLean et al. 2010) MS:MS_COMMENTS for data processing our targeted metabolites. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples cadmium-1 cadmium-2 cadmium-3 cadmium-4 control-1 control-2 control-3 control-4 QC-1 QC-2 QC-3 selenium-1 selenium-2 selenium-3 selenium-4 selenium-5 Factors Factor:Cadmium Factor:Cadmium Factor:Cadmium Factor:Cadmium Factor:Control Factor:Control Factor:Control Factor:Control Factor:QCPool Factor:QCPool Factor:QCPool Factor:Selenate Factor:Selenate Factor:Selenate Factor:Selenate Factor:Selenate 1-Methylhistidine 263252944.0000 316945544.0000 178695024.0000 280649008.0000 5559376.0000 202516548.0000 102806498.0000 103508032.0000 215361956.0000 254135304.0000 250746564.0000 321845008.0000 351780632.0000 235634576.0000 316772792.0000 317686504.0000 3-Methylhistidine 43549618.0000 61807760.0000 34539358.0000 67041872.0000 915674.0000 36489133.0000 21184244.0000 35561236.0000 45301300.0000 47202308.0000 45711564.0000 61310482.0000 52781978.0000 41609810.0000 66107848.0000 58441392.0000 3-Ureidopropionic acid 84507712.0000 87167192.0000 38448040.0000 88899940.0000 1435374.0000 67095184.0000 17540143.0000 67136486.0000 72080200.0000 76030548.0000 76731146.0000 76265296.0000 105446932.0000 69044280.0000 108267284.0000 107073232.0000 4-Guanidinobutyric acid 279639752.0000 206428688.0000 218052952.0000 295723032.0000 4997766.0000 364411360.0000 46615754.0000 225042584.0000 219767272.0000 236946856.0000 240983864.0000 179161568.0000 223942744.0000 202931128.0000 358175792.0000 243550216.0000 4-Hydroxyproline 499968768.0000 532841488.0000 315682248.0000 591461488.0000 9859152.0000 339429352.0000 213363832.0000 287902240.0000 457008128.0000 524318784.0000 525106384.0000 681653168.0000 590824320.0000 519047920.0000 719506688.0000 975017856.0000 5-Aminovaleric acid 58846846.0000 348093536.0000 106342432.0000 34621060.0000 1103228.0000 181462640.0000 111563308.0000 15992851.0000 130400868.0000 135186928.0000 139777204.0000 289576752.0000 8939076.0000 190271080.0000 71826766.0000 154353000.0000 Acetylcarnitine 4841894.0000 3641693.0000 6791303.0000 16182105.0000 105419.0000 18819630.0000 6260578.0000 9053719.0000 16739181.0000 17765739.0000 17961577.0000 1732480.0000 9543815.0000 2111756.0000 2379071.0000 141052220.0000 Acetylcholine 30824605.0000 14187324.0000 35679290.0000 5096144.0000 361652.0000 64227605.0000 4617769.0000 15816621.0000 18736034.0000 21273413.0000 22231963.0000 22961137.0000 19625731.0000 16342146.0000 31355458.0000 11820632.0000 Adenine 448441360.0000 419827768.0000 309674032.0000 445279504.0000 14827968.0000 416841044.0000 186624678.0000 277894988.0000 433872200.0000 463918328.0000 463824400.0000 615844464.0000 456585304.0000 353418196.0000 561487192.0000 802794912.0000 Alanine 17830200.0000 13446471.0000 13717046.0000 11543198.0000 883011.0000 25363354.0000 4443757.0000 7223348.0000 13543401.0000 14424247.0000 14538851.0000 15613031.0000 24787940.0000 16147119.0000 10846997.0000 16716743.0000 AMP 129991591.0000 101290524.0000 67589778.0000 132771374.0000 7985203.0000 55795455.0000 45059902.0000 76657208.0000 85783467.0000 98783635.0000 104431280.0000 104750372.0000 110417716.0000 66832974.0000 124461580.0000 124538435.0000 Arginine 630655576.0000 431583264.0000 518200256.0000 395509912.0000 31916449.0000 244715696.0000 307145480.0000 274379124.0000 561396488.0000 567883032.0000 559843136.0000 322782544.0000 1760287392.0000 343406360.0000 642686872.0000 420758056.0000 beta-Alanine 10236848.0000 7822781.0000 6639827.0000 9036926.0000 317761.0000 6812237.0000 3685034.0000 7411909.0000 7046872.0000 7346391.0000 7834735.0000 6260699.0000 9343166.0000 5702330.0000 8566503.0000 6800910.0000 Betaine 559996048.0000 648026148.0000 446050968.0000 605839676.0000 14035395.0000 698207048.0000 229836138.0000 438855708.0000 538434152.0000 586835380.0000 585149532.0000 599185900.0000 895577776.0000 437988348.0000 774473428.0000 800850548.0000 Carnitine 38499562.0000 17309309.0000 12087404.0000 29417697.0000 230961.0000 23399652.0000 6563114.0000 31428322.0000 22256313.0000 23954092.0000 23719887.0000 11082539.0000 44977630.0000 14074445.0000 28581195.0000 38771741.0000 Carnosine 1707114.0000 1317248.0000 577352.0000 2095946.0000 76806.0000 488909.0000 538664.0000 1051785.0000 1063553.0000 1087315.0000 1144218.0000 651670.0000 1594613.0000 636040.0000 1401222.0000 1104724.0000 CDP-choline 820974.0000 673087.0000 434318.0000 895817.0000 8221.0000 2490124.0000 215047.0000 509860.0000 769964.0000 768126.0000 895782.0000 546612.0000 830038.0000 394600.0000 1010513.0000 1083304.0000 Choline 2330734784.0000 1853013152.0000 1048746624.0000 1232567896.0000 51046802.0000 2634924896.0000 960889728.0000 1520629232.0000 1789088480.0000 1880776128.0000 1887180064.0000 1893952768.0000 2162427120.0000 1605864912.0000 2864513440.0000 2274464192.0000 Citrulline 3445904.0000 9093350.0000 1944638.0000 4531690.0000 413093.0000 13047816.0000 1516878.0000 5062675.0000 5852583.0000 6394216.0000 6741532.0000 5261464.0000 4404350.0000 6419713.0000 3822850.0000 12831227.0000 Dimethylarginine 122355152.0000 126222490.0000 83977937.0000 612338816.0000 5909222.0000 108960730.0000 218334368.0000 511251520.0000 305744024.0000 327754416.0000 327880296.0000 138100766.0000 755729152.0000 100996532.0000 820435296.0000 224748264.0000 FAD 531979.0000 284295.0000 333458.0000 409569.0000 401.0000 254826.0000 179189.0000 298578.0000 345017.0000 319502.0000 360070.0000 460155.0000 396876.0000 313414.0000 332169.0000 377653.0000 gamma-Aminobutyric acid 20167529.0000 29881149.0000 29678621.0000 23898727.0000 6732904.0000 25620679.0000 11321754.0000 17689230.0000 22074229.0000 21550245.0000 24225782.0000 17351638.0000 27968630.0000 22014489.0000 19468941.0000 37085009.0000 Glutamic acid 124153182.0000 132860684.0000 82621598.0000 112373272.0000 3775173.0000 104055406.0000 36931053.0000 22018534.0000 89160264.0000 100785274.0000 105323504.0000 115108540.0000 165726612.0000 93302722.0000 69096947.0000 167786700.0000 Glutamine 909410144.0000 565860752.0000 594384512.0000 779517920.0000 28376340.0000 436992640.0000 369696368.0000 397101552.0000 594267888.0000 700350080.0000 715807712.0000 729505408.0000 1011832480.0000 610582784.0000 892982720.0000 679431392.0000 GSH 5816101.0000 2584905.0000 1483289.0000 5723024.0000 443712.0000 2513813.0000 2678761.0000 2957803.0000 3636234.0000 4115172.0000 4498051.0000 6552290.0000 4120606.0000 2367503.0000 5260439.0000 5003955.0000 Guanine 73443900.0000 57108636.0000 41119470.0000 76297026.0000 3652728.0000 99526142.0000 44235419.0000 63559974.0000 73201708.0000 75410842.0000 74041246.0000 105168774.0000 60097422.0000 27844549.0000 75923162.0000 137574724.0000 Guanosine 9183095.0000 7276600.0000 12613059.0000 1728273.0000 319688.0000 6225212.0000 4381079.0000 3339203.0000 5303948.0000 5598515.0000 5964033.0000 3121260.0000 4414674.0000 4432140.0000 2751491.0000 3956718.0000 Hypoxanthine 569208192.0000 500134048.0000 582747536.0000 713636832.0000 16132447.0000 905917792.0000 227610832.0000 385361856.0000 612766528.0000 643997872.0000 644232560.0000 719377744.0000 808337984.0000 520670992.0000 912036480.0000 716546704.0000 Isoleucine 355107216.0000 373987460.0000 269908506.0000 329575708.0000 12340165.0000 675832040.0000 94497860.0000 165794602.0000 331033256.0000 350624604.0000 352811712.0000 328605684.0000 532908440.0000 260638052.0000 254612790.0000 411186964.0000 Kynurenine 2895013.0000 1435869.0000 3943523.0000 29869118.0000 331985.0000 1854061.0000 2974681.0000 3311271.0000 9976287.0000 10382526.0000 10599091.0000 5402855.0000 50195817.0000 7178212.0000 10460752.0000 2540822.0000 Lysine 40391859.0000 56605104.0000 28598747.0000 51096020.0000 2329872.0000 68274026.0000 14902909.0000 9951363.0000 43791750.0000 42196275.0000 40790435.0000 56534236.0000 66563676.0000 37414672.0000 35945769.0000 60663290.0000 Methionine 120885736.0000 130559532.0000 107506612.0000 53109626.0000 3391455.0000 154204008.0000 36379174.0000 31916473.0000 87676684.0000 93012480.0000 95669532.0000 70844260.0000 123514956.0000 93364148.0000 57364412.0000 118388616.0000 N-Acetylglutamic acid 35386024.0000 22978832.0000 24259859.0000 29867410.0000 792673.0000 33487100.0000 9962953.0000 19154891.0000 25600094.0000 28974842.0000 30238336.0000 34623819.0000 40638144.0000 21508104.0000 33671591.0000 43731059.0000 N-Acetyllysine 29942560.0000 51703274.0000 22708996.0000 19970116.0000 750399.0000 57667738.0000 9936309.0000 23578699.0000 27528205.0000 31949191.0000 32079424.0000 28858851.0000 21930102.0000 27484562.0000 31180732.0000 38617067.0000 N-Acetylphenylalanine 29352883.0000 30095463.0000 21903417.0000 22133491.0000 840683.0000 24626563.0000 5981731.0000 5758857.0000 19793690.0000 20500566.0000 20654827.0000 20618631.0000 24442453.0000 28197884.0000 8499562.0000 35328340.0000 N-Acetylputrescine 461927744.0000 889571200.0000 368008880.0000 263836112.0000 5108277.0000 431342416.0000 77809272.0000 259334696.0000 363391392.0000 384113808.0000 385578848.0000 427681296.0000 275881152.0000 359578160.0000 475683120.0000 371546496.0000 N-Acetyltryptophan 7186193.0000 6115523.0000 3407367.0000 5541149.0000 18413.0000 4575710.0000 1085689.0000 1736195.0000 4502034.0000 4815943.0000 4650061.0000 5326438.0000 4926907.0000 4873473.0000 3064543.0000 8468834.0000 NAD 5190279.0000 3236736.0000 2556615.0000 4991874.0000 138108.0000 4048584.0000 1310661.0000 3177422.0000 3040810.0000 3613110.0000 3495239.0000 3052878.0000 2863323.0000 2567012.0000 3021271.0000 3991547.0000 N-Methylglutamate 4497804.0000 6166753.0000 4208349.0000 4677413.0000 36648.0000 5861924.0000 1360112.0000 2489792.0000 3966011.0000 4460406.0000 4079036.0000 5218952.0000 4993934.0000 3808413.0000 4272484.0000 5628141.0000 Ornithine 2170098.0000 2198449.0000 1696682.0000 30525179.0000 336001.0000 13661922.0000 2042588.0000 6989217.0000 7611278.0000 6883034.0000 7269187.0000 1890502.0000 4193948.0000 1457222.0000 1838066.0000 27132099.0000 Phenylalanine 1128397552.0000 1082062928.0000 820388712.0000 815454688.0000 30239393.0000 1487703568.0000 288529020.0000 358191608.0000 845808248.0000 891402544.0000 900586816.0000 694443624.0000 1309379312.0000 684319120.0000 660911520.0000 1097927600.0000 Phosphocholine 2398800652.0000 1501790268.0000 922733800.0000 2170165620.0000 52010663.0000 659313003.0000 590264011.0000 1705833182.0000 1509862193.0000 1682912479.0000 1775985058.0000 1378393151.0000 2733384208.0000 874082364.0000 2663058891.0000 2149433865.0000 Pipecolic acid 136415052.0000 227722118.0000 97665264.0000 129372294.0000 3264232.0000 313825300.0000 39699107.0000 149995051.0000 174223559.0000 184625076.0000 184821118.0000 224928299.0000 195089081.0000 206680616.0000 293316580.0000 222960300.0000 Proline 9449364494.0000 6897737624.0000 6607732384.0000 8268277436.0000 393232048.0000 7191507524.0000 2991539180.0000 5237837443.0000 7946156120.0000 8275109788.0000 8381113274.0000 8575054296.0000 15078910916.0000 10514281898.0000 6990796224.0000 7391484158.0000 S-Adenosylhomocysteine 1694417.0000 1040055.0000 685921.0000 1156964.0000 50792.0000 687897.0000 316312.0000 459207.0000 1181580.0000 1250237.0000 1355457.0000 1125893.0000 1256512.0000 1148566.0000 1847433.0000 4001324.0000 S-Adenosylmethionine 4174833.0000 2765103.0000 2916644.0000 4742687.0000 441487.0000 9128883.0000 4882326.0000 15792211.0000 6925516.0000 7136513.0000 7378918.0000 2666731.0000 8729581.0000 3172527.0000 8534542.0000 4134322.0000 Serine 8809501.0000 4988973.0000 7698412.0000 7965949.0000 528742.0000 15772595.0000 2621084.0000 5204005.0000 7222126.0000 7755986.0000 8467424.0000 4509053.0000 16585458.0000 5561085.0000 5992763.0000 7688183.0000 Thiamine 2504838.0000 2631858.0000 1955154.0000 1809599.0000 38908.0000 991960.0000 956641.0000 429060.0000 2050606.0000 2171082.0000 2195589.0000 3324484.0000 2442800.0000 2598474.0000 2671198.0000 3656370.0000 Threonine 52387600.0000 48853191.0000 41415875.0000 50608604.0000 1495792.0000 74594102.0000 15123868.0000 20076541.0000 41965204.0000 45930140.0000 48009878.0000 52866294.0000 67373030.0000 49014903.0000 30517128.0000 48613406.0000 Trigonelline 424401739.0000 336519357.0000 362066227.0000 346649429.0000 6272576.0000 249936934.0000 115386431.0000 194368938.0000 303955348.0000 325837560.0000 331527595.0000 449514246.0000 454169736.0000 392165669.0000 338308685.0000 409883676.0000 Trimethyllysine 463645144.0000 474809904.0000 119966454.0000 669202224.0000 11463394.0000 507080680.0000 165609396.0000 422191928.0000 484116832.0000 502712800.0000 517905288.0000 372064656.0000 996872640.0000 230703524.0000 1118959520.0000 869565040.0000 Tryptophan 138552960.0000 166326488.0000 87033860.0000 137119172.0000 5235063.0000 164762084.0000 39610931.0000 71744916.0000 124818368.0000 133186448.0000 135546192.0000 156258424.0000 177272072.0000 98359704.0000 98239028.0000 178988704.0000 Tyramine 6726405.0000 5632478.0000 6028086.0000 3691143.0000 81124.0000 4064284.0000 1692604.0000 3099077.0000 4820113.0000 5372029.0000 5611482.0000 6781467.0000 6875834.0000 6773369.0000 4576946.0000 9801474.0000 Tyrosine 153248328.0000 196606744.0000 96364020.0000 112479148.0000 3388688.0000 62092930.0000 32478366.0000 37598528.0000 106308060.0000 113740920.0000 114716144.0000 108808708.0000 165095916.0000 90156472.0000 95442806.0000 167807900.0000 Valine 140610923.0000 131653057.0000 116399276.0000 121610571.0000 7780353.0000 258184062.0000 41952827.0000 55895765.0000 124089607.0000 129990324.0000 133530958.0000 127923057.0000 206958678.0000 117343729.0000 91333395.0000 136812102.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-Methylhistidine C01152 3-Methylhistidine C01152 3-Ureidopropionic acid C02642 4-Guanidinobutyric acid C01035 4-Hydroxyproline C01157 5-Aminovaleric acid C00431 Acetylcarnitine C02571 Acetylcholine C01996 Adenine C00147 Alanine C00041 AMP C00020 Arginine C00062 beta-Alanine C00099 Betaine C00719 Carnitine C00318 Carnosine C00386 CDP-choline D03528 Choline C00114 Citrulline C00327 Dimethylarginine C03626 FAD C00016 gamma-Aminobutyric acid C00334 Glutamic acid C00025 Glutamine C00064 GSH C00051 Guanine C00242 Guanosine C00387 Hypoxanthine C00262 Isoleucine C00407 Kynurenine C01718 Lysine C00047 Methionine C01733 N-Acetylglutamic acid C00624 N-Acetyllysine C12989 N-Acetylphenylalanine C03519 N-Acetylputrescine C02714 N-Acetyltryptophan C03137 NAD C00003 N-Methylglutamate C01046 Ornithine C00077 Phenylalanine C02057 Phosphocholine C00588 Pipecolic acid C00408 Proline C00148 S-Adenosylhomocysteine C00021 S-Adenosylmethionine C00019 Serine C00065 Thiamine D08580 Threonine C00188 Trigonelline C01004 Trimethyllysine C03793 Tryptophan C00806 Tyramine C00483 Tyrosine C00082 Valine C00183 METABOLITES_END #END