#METABOLOMICS WORKBENCH juliehaines_20230221_071339 DATATRACK_ID:3751 STUDY_ID:ST002485 ANALYSIS_ID:AN004057 PROJECT_ID:PR001607 VERSION 1 CREATED_ON February 21, 2023, 7:51 am #PROJECT PR:PROJECT_TITLE Simultaneous targeting of PD-1 and IL2Rβγ with radiation therapy to inhibit PR:PROJECT_TITLE pancreatic cancer growth and metastasis PR:PROJECT_SUMMARY In pancreatic ductal adenocarcinoma (PDAC) patients, we show that response to PR:PROJECT_SUMMARY radiation therapy (RT) is characterized by increased IL2Rβ and IL2Rγ and PR:PROJECT_SUMMARY decreased ILR2α expression. The bispecific aPD1-IL2v is a PD-1-targeted IL-2 PR:PROJECT_SUMMARY variant (IL2v) immunocytokine with engineered IL-2 cis-targeted to PD-1 and PR:PROJECT_SUMMARY abolished IL2Rα binding, which enhances tumor-antigen specific T cell PR:PROJECT_SUMMARY activation while reducing regulatory T cell (Treg) suppression. Using aPD1-IL2v PR:PROJECT_SUMMARY in orthotopic PDAC KPC-driven tumor models, we show marked improvement in local PR:PROJECT_SUMMARY and metastatic survival along with profound increase in tumor-infiltrating PR:PROJECT_SUMMARY polyfunctional CD8+ T cell subsets with a transcriptionally and metabolically PR:PROJECT_SUMMARY active phenotype, and preferential activation of antigen-specific CD8+ T cells. PR:PROJECT_SUMMARY In combination with single dose RT, aPD1-IL2v treatment results in a robust, PR:PROJECT_SUMMARY durable expansion of polyfunctional CD8+ T cells, T cell stemness, PR:PROJECT_SUMMARY tumor-specific memory immune response, natural killer (NK) cell activation, and PR:PROJECT_SUMMARY decreased Tregs. These data show that aPD1-IL2v leads to profound local and PR:PROJECT_SUMMARY distant response in PDAC. PR:INSTITUTE University of Colorado Denver PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with lab of Sana Karam PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Simultaneous targeting of PD-1 and IL2Rβγ with radiation therapy to inhibit ST:STUDY_TITLE pancreatic cancer growth and metastasis - mouse serum metabolomics ST:STUDY_SUMMARY Mice were orthotopically implanted with PK5L1940 cells then radiation therapy (8 ST:STUDY_SUMMARY Gy) administered 7 days post-implantation. PD1-IL2v and aCD25 dosed once per ST:STUDY_SUMMARY week beginning day 7 post-implantation. Serum was collected at time of sacrifice ST:STUDY_SUMMARY and profiled by mass spectrometry-based metabolomics to visualize changes in ST:STUDY_SUMMARY systemic metabolism in the mouse model. ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus #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 - 1 treatment:RT RAW_FILE_NAME=BW53-01_r19 SUBJECT_SAMPLE_FACTORS - 2 treatment:RT RAW_FILE_NAME=BW53-02_r3 SUBJECT_SAMPLE_FACTORS - 3 treatment:RT RAW_FILE_NAME=BW53-03_r22 SUBJECT_SAMPLE_FACTORS - 4 treatment:RT+aCD25 RAW_FILE_NAME=BW53-04_r26 SUBJECT_SAMPLE_FACTORS - 5 treatment:RT+aCD25 RAW_FILE_NAME=BW53-05_r16 SUBJECT_SAMPLE_FACTORS - 6 treatment:RT+aCD25 RAW_FILE_NAME=BW53-06_r15 SUBJECT_SAMPLE_FACTORS - 7 treatment:RT+IL2v RAW_FILE_NAME=BW53-07_r20 SUBJECT_SAMPLE_FACTORS - 8 treatment:RT+IL2v RAW_FILE_NAME=BW53-08_r10 SUBJECT_SAMPLE_FACTORS - 9 treatment:RT+IL2v RAW_FILE_NAME=BW53-09_r12 SUBJECT_SAMPLE_FACTORS - 10 treatment:RT+aCD25+IL2v RAW_FILE_NAME=BW53-10_r27 SUBJECT_SAMPLE_FACTORS - 11 treatment:RT+aCD25+IL2v RAW_FILE_NAME=BW53-11_r17 SUBJECT_SAMPLE_FACTORS - 12 treatment:RT+aCD25+IL2v RAW_FILE_NAME=BW53-12_r8 #COLLECTION CO:COLLECTION_SUMMARY Blood was collected at the time of sacrifice via cardiac puncture. Serum was CO:COLLECTION_SUMMARY isolated using BD microcontainer plasma separation collection tubes. Serum layer CO:COLLECTION_SUMMARY was harvested after centrifugation at 6000RPM, 4degC for 2mins, and flash CO:COLLECTION_SUMMARY frozen. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Mice were orthotopically implanted with PK5L1940 cells. RT administered 7 days TR:TREATMENT_SUMMARY post-implantation. PD1-IL2v and aCD25 dosed once per week beginning day 7 TR:TREATMENT_SUMMARY post-implantation. Serum collected at time of sacrifice. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum aliquots were thawed on ice then a 20 uL aliquot treated with 480 uL of SP:SAMPLEPREP_SUMMARY cold 5:3:2 MeOH:acetonitrile:water. Samples were vortexed 30 min at 4 degrees C SP:SAMPLEPREP_SUMMARY then supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C) SP:SAMPLEPREP_SUMMARY and transferred to autosampler vials. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Positive C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 2.1 x 150 mm, 1.7 um CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100%acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min CH:FLOW_GRADIENT 95-5% B, 3-5 min hold at 5% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 10 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 Factors treatment:RT treatment:RT treatment:RT treatment:RT+aCD25 treatment:RT+aCD25 treatment:RT+aCD25 treatment:RT+IL2v treatment:RT+IL2v treatment:RT+IL2v treatment:RT+aCD25+IL2v treatment:RT+aCD25+IL2v treatment:RT+aCD25+IL2v L-alanine 15800180 17823870 10124510 9727420 7813568 9785114 10188390 9498863 10885160 6914096 6264812 14011350 L-arginine 10072410 7968570 83070.09 10724460 11478290 16001950 7536732 11971180 8950375 9347515 11710710 13177410 L-leucine 60649590 50899730 97859380 54224510 38984760 62416210 57792040 55802820 48364020 39712310 43805630 65761870 L-lysine 15903560 13339560 8703347 8966953 7791226 8873349 8399610 7048130 8599469 8570831 10189960 9865579 L-methionine 8784535 11526430 6571202 8451901 4301808 10089530 9762827 9332828 9452227 4577828 5665624 10508000 L-phenylalanine 9102805 10560420 10923730 5637410 4708020 6282900 6107718 5984282 5458164 5100652 4834254 6865010 L-proline 33187710 39015810 21818180 19519960 15384850 26806980 31180950 26939960 26125820 13872200 13947240 29187940 L-serine 675409.2 988892.8 843850.7 631259.9 447863.5 741096.5 689088.3 645170.1 695450.4 492246.5 533911.7 829390.7 L-tyrosine 7556930 7760706 9422472 9212229 5725142 11060480 8408149 10199670 8037282 5566007 6164634 10433180 dAMP 97352.06 47291.85 0 132928.1 75801.26 98182.41 61913.17 77077.87 89315.74 96857.75 99980.71 74255.15 Adenosine 5404.471 1217.792 2651.264 3130.553 1401.959 3466.922 2507.332 3492.2 4717.386 1141.716 2796.509 1487.872 Guanine 309425.7 299575.8 188008.5 329572.2 185063.8 371359.8 290488.2 369437.6 248053.7 163664.7 202689.1 380645.3 Cytosine 163622.5 129270.4 264669.6 188648.1 142906 126128.4 213864.9 237007.6 264417.8 220827 230447.1 277055 Thymine 142060.4 127700.6 113148.1 136582.8 128648.1 85585.05 92385.84 84463.84 99233.84 78658.12 86233.68 95456.32 Uracil 252328.2 304603 282062.5 502016 317565 156197.4 379457.6 313446.7 467565.2 396249.6 231251.9 302982.2 Hypoxanthine 7492.115 27802.73 3180.549 620432.2 73982.62 1610326 38293.97 21440.18 56764.92 33723.41 3852.226 27556.03 Xanthine 133303.9 131521.4 178725 2635677 83981.07 919966.8 116841.2 87449.27 83772.48 153787.2 152374.5 71894.47 Allantoate 1450495 1586608 3184196 1027322 953027.6 731706.5 1193424 655928.4 1147108 789785.8 568984.4 1030114 5-Hydroxyisourate 319004.2 467126.8 517530.5 388169.6 324577.8 273524.8 317033.5 262931.4 379580.2 528290.2 335498.1 314322 Pyridoxal 119841.3 235678.7 39321.25 166709.4 150732 235085.5 113673 188137.8 205073.5 134958.6 126114.7 168142.1 4-Pyridoxate 149427.7 89438.62 574328.7 164666.3 200599.9 245014.6 140709.2 154018.7 107323.8 142744.6 138671.9 187581.2 Pyridoxamine 5'-phosphate 678651.9 423833.5 446164.2 706080.4 1014012 1414514 922773.2 1085519 966741.1 732274.7 1056494 1201684 Nicotinamide 385321.8 578533.7 969605.2 1088308 629711.2 775183.9 1042039 805212 1043478 850044.8 547503.4 1112353 Glutathione 56091.46 84400.43 20740.51 91829.38 104372.9 65013.71 0 92201.32 120654.5 96050.34 69118.93 67678.59 gamma-Glutamyl-Se-methylselenocysteine 543703.6 587287.9 1449767 411644.9 413860.4 254874.5 529601.1 254202 468513.5 314326.4 274138.3 364233.8 gamma-L-Glutamyl-D-alanine 332354.9 443817 263645.9 182618.4 201247.6 281555.1 292966.3 384674.2 302831.4 178320 200629.6 284367.5 Ornithine 2102211 2121771 4665136 1524641 1247577 883961.8 1706421 879524.5 1729809 1204048 972127.2 1279171 L-Citrulline 1962625 3590712 2089418 1881596 1080799 2342799 1713092 1606462 2086814 1216216 1473773 2100686 Putrescine 101879.7 94124.5 147376.5 55834.03 53945 40963.18 41174.29 52764.24 79081.66 96408.85 57566.1 43507 Spermidine 98988.16 109570.2 275782.3 349921.7 99951.71 63999.59 124500 109125.9 152701.3 113919.6 71798.23 84679.2 5-Guanidino-2-oxopentanoate 37964.48 33232.71 62144.67 195334.9 105004.6 85620.15 88480.06 79565.12 196129.8 85629.32 83774.44 93424.12 Phosphocreatine 75725.62 85472.44 580740.1 76659.85 72173.46 66659.79 66163.91 79382.48 67461.34 111318.8 94595.62 77583.1 Creatinine 1436770 3341532 2254314 1396172 1219089 1380517 1472554 1309160 1636442 1662436 1512549 1349851 N-Acetyl-L-citrulline 23236.95 30614.53 48086.93 85705.46 46765.07 40927.78 38726.09 36356.68 85990.93 35395.94 37312.65 41254.54 N-Acetylornithine 34393.98 114804 189982 135282.2 117230.9 192592.9 152911 168892 126331 98598.69 123074.7 166199.9 Pantothenate 1529633 2954867 2698430 1047119 1193088 819113.8 1025729 835644.1 1245671 950983.8 549223.6 1088994 5-6-Dihydrouracil 458315.3 253948.2 581000.5 653260.4 714780.2 457843.2 1147595 671648.1 1193862 1350784 674764.6 890505.1 Pantetheine 73031.09 203557.8 33425.43 67620.27 36157.53 46409.21 74963.85 54639.79 70790.82 29840.02 19149.44 94856.82 3-methyldioxyindole 170725.9 11222.02 41872.58 65159.46 126085.7 210961.2 189920.9 162750 163128.4 61558.41 139875.7 115110.2 Indole 317976.9 762405.1 442282.2 1045774 735925.5 471665 557853.1 570600.3 1088742 569273.7 370244.4 657745.2 Indole-3-acetaldehyde 559843.7 771560.6 1384869 3702147 4558138 9439970 3144985 3796877 3353858 3497950 3881744 1896672 Indole-3-acetate 66177.8 164498.9 24432.24 758360.4 279088.5 233309.4 439280.1 241718.4 416017 318066 216456.1 273136.5 6-Hydroxykynurenic acid 61795.77 129628.5 54327.01 46153.95 33671.41 39655.66 79077.75 48695.96 64190.93 12464.07 26603.76 56088.32 kynurenine 200534 133091.5 522607.8 208062.1 146484.7 149100.9 178649.4 113349.6 211311.1 130201.7 240482.9 165847.8 N-formyl kynurenine 4038.529 4954.532 10519.55 5668.666 3093.27 2703.931 13855.11 1813.113 8408.371 1445.937 3662.701 3306.986 Anthranilate 741427.9 4052574 320458.8 1255079 697157.2 1121237 1193697 1537376 1073914 596178.4 809811 1074667 Picolinic acid 1819966 1382315 2220762 1786794 1056265 1001100 1689423 1245171 1133048 2225247 1750721 773898.4 g-Oxalo-crotonate 0 9906.276 1805.803 280147.4 8317.378 477509.6 2211.363 4230.666 6061.409 0 1761.756 2826.339 Dopamine 169545.9 146680.7 578967.3 115888.9 156926.2 307146.7 184791.6 174822.9 134962.3 115591.2 173532.6 257605 Serotonin 119632.7 198431.8 364958.6 755204.7 895619.8 2011971 690961.2 796913.4 733384.7 653385.7 728284.3 441343.2 Ectoine 27684.76 55713.93 273074.1 102090.1 56170.64 50871.41 52102.43 51269.5 49008.5 14634.14 34903.09 57244.32 N-Methylethanolamine phosphate 480895.9 675759.6 317641.2 831558.5 866384.2 480081 859373.6 853334.8 1044117 892771.7 565028.6 1036315 Sphingosine 50205.68 48972.54 95328.6 96130.34 34062.68 50792.3 55969.38 36503.68 44736.24 47239.88 18323.68 36438.67 Sphingosine 1-phosphate 39871.08 41913.14 24401.78 9655.716 28006.86 33446.45 34830.99 41823.23 28532.4 16758.55 39476.79 37653.32 Acetylcholine 4386157 7232706 2163192 3146376 3429789 4518818 5038862 5282486 4385476 3681014 3749314 5191534 Choline 48795390 50019910 73107540 35133060 32071610 26661400 22480550 17893540 35258900 32782600 25569720 32883630 L-Carnitine 63273570 81049960 49178340 59571190 65939560 75111200 71475970 96323540 73198220 58971520 57684140 75863740 acyl-C2 (acetyl-carnitine) 95355430 100569100 99470900 87069950 98123750 100479900 107316700 149541400 121145500 152563300 147520600 110081800 acyl-C3 (propionyl-carnitine) 6921592 6394694 3802878 5759650 4847701 6933650 7476658 9542933 6551590 3137358 3847261 6452078 acyl-C4 (butanoyl-l-carnitine) 7133774 7255494 1162372 12980000 14641860 10667430 13871460 13418070 18751220 12046010 8125088 24071750 acyl-C4-OH (Hydroxybutyrylcarnitine) 115154.4 65708.62 134181 316834.5 170344.8 178892.9 158254.9 85533.23 228801.8 133287.4 120217.8 125488.2 acyl-C5 (isovalerylcarnitine) 3203706 3146460 1556592 1986285 1616397 2304764 3015563 3362582 2809728 1462040 1298938 2576178 acyl-C5-OH 168396.4 60198.25 111403.9 339376.3 178925.1 220539.4 255814 187150.5 265451.6 211680.7 232093.4 171560.2 acyl-C6 (hexanoyl-l-carnitine) 1606454 1208467 375387.3 3515610 3749555 1201706 4811896 3233520 5645008 3537498 1715394 4039469 acyl-C8 (L-octanoylcarnitine 275341.6 214388.7 218673.7 525209.4 624609.3 241964 611547.1 578005.2 956629.8 756496.5 395742.1 494477.7 acyl-C8:1 (octenoyl-l-carnitine) 221406.8 254258.3 69983.42 91964.35 112164.6 75371.48 98399.03 146060 145170.5 160714.2 141720.6 90332.66 acyl-C10 (O-Decanoyl-L-carnitine) 184047 88265.41 377057 154117.1 230807.2 125139.8 169440.3 187593.6 217395.4 295470.5 279970.6 135657.2 acyl-C10:1 (O-Decenoyl-L-carnitine) 453481.4 303543.1 335832.2 175408.4 172743.9 207698.7 216286.9 323410 236142 320950.2 343675.5 221266.2 acyl-C12 (O-dodecanoyl-carnitine) 140810.7 51844.1 435012.1 73451.91 73240.33 58058.53 66554.98 135130.1 86994.66 119048.6 211748.5 45129.33 acyl-C12:1 (O-dodecenoyl-carnitine) 839396.9 595160.1 892244.8 120063.8 226155.4 150442.8 206158.2 312863.4 194543.1 288045 308452.2 223881.8 acyl-C14 (O-tetradecanoyl-L-carnitine) 107003.1 39414.97 1060657 74448.38 63124.81 58367.6 57379.74 83556.03 66157.48 108359.9 94208.27 46576.98 acyl-C14:1 (Tetradecenoyl Carnitine) 206939.9 175350.9 2128636 76195.62 148570.4 111704.8 127218.6 205641.9 105968.8 401154.2 278240.6 97729.59 acyl-C16 (L-Palmitoylcarnitine) 151378.5 100391.8 2930927 117454.6 194043 76933.04 116359 108592.8 123860.9 235761.1 247862.7 94972.66 acyl-C16:1 (Hexadecenoyl-carnitine) 51337.9 38701.86 1001806 48493.95 80479.75 58782.76 46112.02 58807.64 55616.12 161094 103151.9 42781.23 acyl-C18 (Octadecanoyl-L-carnitine) 35318.06 24783.77 1285418 10982.2 24011.33 13811.71 12670.85 14154.96 13630.97 21184.75 17511.1 13932.41 acyl-C18:1 (O-octadecenoyl-L-carnitine) 173818.2 80951.93 3989957 85410.09 177644.7 82063.16 73398.46 129866 103560.1 273821.3 237437.2 67836 acyl-C18:2 (Linoleoyl-CoA) 133144.8 117681.4 1912201 71691.71 100192.4 61798.07 72174.25 74470.21 83964.53 189335.9 104179.8 53712.07 acyl-C18:2-OH 13203.13 11676.37 163528.9 3154.806 4730.735 4306.431 4789.041 4577.106 3300.218 14226.28 5713.832 3647.027 acyl-C20:4 61751.59 43455.9 947815.2 28880.97 39140.57 20858.49 36498.42 27773.88 28491.79 58882.35 45051.78 19587.94 Biliverdin 9318.54 13021.81 106150.3 9651.195 7945.496 7740.854 6256.114 2495.375 4764.225 1622.464 1523.478 6316.488 Bilirubin 199630.4 162555.9 25322.85 4718.423 81167.05 62406.45 48879.78 44930.86 27826.66 90250.35 112983.9 17627.47 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGGID parent medRt L-alanine C00041 90.0549 0.619 L-arginine C00062 175.1189 0.602 L-leucine C00123 132.1018 0.655 L-lysine C00047 147.1128 0.572 L-methionine C00073 150.0581 0.641 L-phenylalanine C00079 166.0863 1.350 L-proline C00148 116.0705 0.638 L-serine C00065 106.0498 0.617 L-tyrosine C00082 182.0809 0.642 dAMP C00360 332.0797 1.805 Adenosine C00212 268.1034 0.845 Guanine C00242 152.0545 0.642 Cytosine C00380 112.0504 0.639 Thymine C00178 127.0501 0.638 Uracil C00106 113.0344 0.649 Hypoxanthine C00262 137.0459 0.645 Xanthine C00385 153.0400 0.591 Allantoate C00499 177.0611 0.582 5-Hydroxyisourate C11821 185.0316 0.636 Pyridoxal C00250 168.0653 0.640 4-Pyridoxate C00847 184.0583 0.635 Pyridoxamine 5'-phosphate C00647 249.0605 0.644 Nicotinamide C00153 123.0552 0.742 Glutathione C00051 308.0907 0.763 gamma-Glutamyl-Se-methylselenocysteine C05695 313.0352 0.587 gamma-L-Glutamyl-D-alanine C03738 219.0974 0.642 Ornithine C01602 133.0971 0.571 L-Citrulline C00327 176.1030 0.631 Putrescine C00134 89.1072 0.565 Spermidine C00315 146.1651 0.567 5-Guanidino-2-oxopentanoate C03771 174.0842 1.703 Phosphocreatine C02305 212.0428 0.751 Creatinine C00791 114.0661 0.633 N-Acetyl-L-citrulline C15532 218.1105 1.701 N-Acetylornithine C00437 175.1078 0.644 Pantothenate C00864 220.1177 1.643 5-6-Dihydrouracil C00429 115.0502 0.640 Pantetheine C00831 279.1335 1.699 3-methyldioxyindole C05834 164.0702 1.722 Indole C00463 118.0650 1.759 Indole-3-acetaldehyde C00637 160.0757 0.647 Indole-3-acetate C00954 176.0733 1.633 6-Hydroxykynurenic acid C08480 206.0446 1.684 kynurenine C00328 209.0918 0.641 N-formyl kynurenine C02700 237.0867 1.693 Anthranilate C00108 138.0545 0.636 Picolinic acid C10164 124.0403 0.560 g-Oxalo-crotonate C03453 159.0276 0.693 Dopamine C03758 154.0847 0.646 Serotonin C00780 177.1021 0.640 Ectoine C06231 143.0815 0.644 N-Methylethanolamine phosphate C01210 156.0420 0.619 Sphingosine C00319 300.2892 1.949 Sphingosine 1-phosphate C06124 380.2557 2.076 Acetylcholine C01996 146.1176 0.642 Choline C00114 104.1069 0.629 L-Carnitine C00318 162.1123 0.623 acyl-C2 (acetyl-carnitine) C02571 204.1229 0.645 acyl-C3 (propionyl-carnitine) C03017 218.1385 0.640 acyl-C4 (butanoyl-l-carnitine) C02862 232.1540 1.650 acyl-C4-OH (Hydroxybutyrylcarnitine) HMDB13127 248.1488 1.666 acyl-C5 (isovalerylcarnitine) C20826 246.1695 1.694 acyl-C5-OH ac107 262.1644 1.689 acyl-C6 (hexanoyl-l-carnitine) HMDB00756 260.1853 1.724 acyl-C8 (L-octanoylcarnitine HMDB00791 288.2163 1.783 acyl-C8:1 (octenoyl-l-carnitine) ac111 286.2008 1.759 acyl-C10 (O-Decanoyl-L-carnitine) HMDB00651 316.2479 1.850 acyl-C10:1 (O-Decenoyl-L-carnitine) CID57357170 314.2320 1.816 acyl-C12 (O-dodecanoyl-carnitine) HMDB02250 344.2792 1.908 acyl-C12:1 (O-dodecenoyl-carnitine) HMDB13326 342.2636 1.878 acyl-C14 (O-tetradecanoyl-L-carnitine) HMDB05066 372.3105 1.971 acyl-C14:1 (Tetradecenoyl Carnitine) HMDB13329 370.2949 1.934 acyl-C16 (L-Palmitoylcarnitine) C02990 400.3418 2.024 acyl-C16:1 (Hexadecenoyl-carnitine) HMDB06317 398.3262 1.970 acyl-C18 (Octadecanoyl-L-carnitine) HMDB00848 428.3730 2.112 acyl-C18:1 (O-octadecenoyl-L-carnitine) HMDB06351 426.3574 2.040 acyl-C18:2 (Linoleoyl-CoA) HMDB01064 424.3416 1.997 acyl-C18:2-OH ac123 440.3363 1.940 acyl-C20:4 ac125 448.3410 1.989 Biliverdin C00500 583.2542 1.936 Bilirubin C00486 585.2695 1.821 METABOLITES_END #END