#METABOLOMICS WORKBENCH ncaruana_20221109_202015 DATATRACK_ID:3561 STUDY_ID:ST002382 ANALYSIS_ID:AN003881 PROJECT_ID:PR001532 VERSION 1 CREATED_ON December 1, 2022, 8:15 pm #PROJECT PR:PROJECT_TITLE Deep multi-omic profiling reveals extensive mitochondrial remodeling driven by PR:PROJECT_TITLE glycemia in early diabetic kidney disease PR:PROJECT_SUMMARY Changes in mitochondrial energy metabolism are thought to be central to the PR:PROJECT_SUMMARY development of diabetic kidney disease (DKD); however, whether this response is PR:PROJECT_SUMMARY explicitly driven by systemic glucose concentrations remains unknown. Here, we PR:PROJECT_SUMMARY show that titrating blood glucose concentrations in vivo directly impacts PR:PROJECT_SUMMARY mitochondrial morphology and bioenergetics and remodels the mitochondrial PR:PROJECT_SUMMARY proteome in the kidney in early DKD. Mitoproteomic analysis revealed profound PR:PROJECT_SUMMARY metabolic disturbances induced by severe hyperglycemia, including upregulation PR:PROJECT_SUMMARY of enzymes involved in the TCA cycle and fatty acid metabolism, enhanced PR:PROJECT_SUMMARY ketogenesis as well as extensive dysregulation of the mitochondrial SLC25 PR:PROJECT_SUMMARY carrier family. The metabolite and lipid landscape were perturbed by severe PR:PROJECT_SUMMARY hyperglycemia; untargeted metabolomics and lipidomics confirmed the enrichment PR:PROJECT_SUMMARY of TCA cycle metabolites, an increase in triglyceride concentrations, and PR:PROJECT_SUMMARY extensive and specific cardiolipin remodeling. Lowering blood glucose to PR:PROJECT_SUMMARY moderate hyperglycemia stabilized all three omic landscapes, partially prevented PR:PROJECT_SUMMARY changes in mitochondrial morphology and bioenergetics, and improved kidney PR:PROJECT_SUMMARY injury. This study provides insights into altered substrate utilization and PR:PROJECT_SUMMARY energy generation in the kidney early in diabetes, during moderate and severe PR:PROJECT_SUMMARY hyperglycemia and has implications for therapeutic strategies aiming at the PR:PROJECT_SUMMARY reinvigoration of mitochondrial function and signaling in diabetes. PR:INSTITUTE The University of Melbourne PR:LAST_NAME Caruana PR:FIRST_NAME Nikeisha PR:ADDRESS 30 Flemington Rd, Parkville VIC, Melbourne, Victoria, 3052, Australia PR:EMAIL nikeisha.caruana@unimelb.edu.au PR:PHONE 8344 2219 #STUDY ST:STUDY_TITLE Deep multi-omic profiling reveals extensive mitochondrial remodeling driven by ST:STUDY_TITLE glycemia in early diabetic kidney disease ST:STUDY_SUMMARY Changes in mitochondrial energy metabolism are thought to be central to the ST:STUDY_SUMMARY development of diabetic kidney disease (DKD); however, whether this response is ST:STUDY_SUMMARY explicitly driven by systemic glucose concentrations remains unknown. Here, we ST:STUDY_SUMMARY show that titrating blood glucose concentrations in vivo directly impacts ST:STUDY_SUMMARY mitochondrial morphology and bioenergetics and remodels the mitochondrial ST:STUDY_SUMMARY proteome in the kidney in early DKD. Mitoproteomic analysis revealed profound ST:STUDY_SUMMARY metabolic disturbances induced by severe hyperglycemia, including upregulation ST:STUDY_SUMMARY of enzymes involved in the TCA cycle and fatty acid metabolism, enhanced ST:STUDY_SUMMARY ketogenesis as well as extensive dysregulation of the mitochondrial SLC25 ST:STUDY_SUMMARY carrier family. The metabolite and lipid landscape were perturbed by severe ST:STUDY_SUMMARY hyperglycemia; untargeted metabolomics and lipidomics confirmed the enrichment ST:STUDY_SUMMARY of TCA cycle metabolites, an increase in triglyceride concentrations, and ST:STUDY_SUMMARY extensive and specific cardiolipin remodeling. Lowering blood glucose to ST:STUDY_SUMMARY moderate hyperglycemia stabilized all three omic landscapes, partially prevented ST:STUDY_SUMMARY changes in mitochondrial morphology and bioenergetics, and improved kidney ST:STUDY_SUMMARY injury. This study provides insights into altered substrate utilization and ST:STUDY_SUMMARY energy generation in the kidney early in diabetes, during moderate and severe ST:STUDY_SUMMARY hyperglycemia and has implications for therapeutic strategies aiming at the ST:STUDY_SUMMARY reinvigoration of mitochondrial function and signaling in diabetes. ST:INSTITUTE The University of Melbourne ST:LAST_NAME Caruana ST:FIRST_NAME Nikeisha ST:ADDRESS 30 Flemington Rd, Parkville VIC 3052 ST:EMAIL nikeisha.caruana@unimelb.edu.au ST:PHONE 0383442219 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #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 - CG_701 Treatment:SHG RAW_FILE_NAME=CG_701_UNK-0006_21062019_4.mzXML SUBJECT_SAMPLE_FACTORS - CG_704 Treatment:CTRL RAW_FILE_NAME=CG_704_UNK-0004_21062019_2.mzXML SUBJECT_SAMPLE_FACTORS - CG_710 Treatment:CTRL RAW_FILE_NAME=CG_710_UNK-0010_21062019_8.mzXML SUBJECT_SAMPLE_FACTORS - CG_711 Treatment:MHG RAW_FILE_NAME=CG_711_UNK-0005_21062019_3.mzXML SUBJECT_SAMPLE_FACTORS - CG_712 Treatment:MHG RAW_FILE_NAME=CG_712_UNK-0007_21062019_5.mzXML SUBJECT_SAMPLE_FACTORS - CG_713 Treatment:MHG RAW_FILE_NAME=CG_713_UNK-0015_21062019_13.mzXML SUBJECT_SAMPLE_FACTORS - CG_714 Treatment:MHG RAW_FILE_NAME=CG_714_UNK-0017_21062019_15.mzXML SUBJECT_SAMPLE_FACTORS - CG_715 Treatment:SHG RAW_FILE_NAME=CG_715_UNK-0009_21062019_7.mzXML SUBJECT_SAMPLE_FACTORS - CG_716 Treatment:CTRL RAW_FILE_NAME=CG_716_UNK-0012_21062019_10.mzXML SUBJECT_SAMPLE_FACTORS - CG_717 Treatment:CTRL RAW_FILE_NAME=CG_717_UNK-0016_21062019_14.mzXML SUBJECT_SAMPLE_FACTORS - CG_719 Treatment:SHG RAW_FILE_NAME=CG_719_UNK-0011_21062019_9.mzXML SUBJECT_SAMPLE_FACTORS - CG_720 Treatment:MHG RAW_FILE_NAME=CG_720_UNK-0020_21062019_18.mzXML SUBJECT_SAMPLE_FACTORS - CG_722 Treatment:CTRL RAW_FILE_NAME=CG_722_UNK-0022_21062019_20.mzXML SUBJECT_SAMPLE_FACTORS - CG_723 Treatment:SHG RAW_FILE_NAME=CG_723_UNK-0018_21062019_16.mzXML SUBJECT_SAMPLE_FACTORS - CG_724 Treatment:MHG RAW_FILE_NAME=CG_724_UNK-0027_21062019_25.mzXML SUBJECT_SAMPLE_FACTORS - CG_725 Treatment:MHG RAW_FILE_NAME=CG_725_UNK-0029_21062019_27.mzXML SUBJECT_SAMPLE_FACTORS - CG_726 Treatment:SHG RAW_FILE_NAME=CG_726_UNK-0021_21062019_19.mzXML SUBJECT_SAMPLE_FACTORS - CG_727 Treatment:SHG RAW_FILE_NAME=CG_727_UNK-0023_21062019_21.mzXML SUBJECT_SAMPLE_FACTORS - CG_728 Treatment:SHG RAW_FILE_NAME=CG_728_UNK-0031_21062019_29.mzXML SUBJECT_SAMPLE_FACTORS - CG_730 Treatment:CTRL RAW_FILE_NAME=CG_730_UNK-0026_21062019_24.mzXML SUBJECT_SAMPLE_FACTORS - CG_731 Treatment:SHG RAW_FILE_NAME=CG_731_UNK-0033_21062019_31.mzXML SUBJECT_SAMPLE_FACTORS - CG_732 Treatment:SHG RAW_FILE_NAME=CG_732_UNK-0037_21062019_35.mzXML SUBJECT_SAMPLE_FACTORS - CG_733 Treatment:SHG RAW_FILE_NAME=CG_733_UNK-0043_21062019_41.mzXML SUBJECT_SAMPLE_FACTORS - CG_734 Treatment:CTRL RAW_FILE_NAME=CG_734_UNK-0028_21062019_26.mzXML SUBJECT_SAMPLE_FACTORS - CG_737 Treatment:MHG RAW_FILE_NAME=CG_737_UNK-0032_21062019_30.mzXML SUBJECT_SAMPLE_FACTORS - CG_739 Treatment:CTRL RAW_FILE_NAME=CG_739_UNK-0034_21062019_32.mzXML SUBJECT_SAMPLE_FACTORS - CG_740 Treatment:CTRL RAW_FILE_NAME=CG_740_UNK-0038_21062019_36.mzXML SUBJECT_SAMPLE_FACTORS - CG_744 Treatment:MHG RAW_FILE_NAME=CG_744_UNK-0039_21062019_37.mzXML SUBJECT_SAMPLE_FACTORS - CG_745 Treatment:SHG RAW_FILE_NAME=CG_745_UNK-0045_21062019_43.mzXML SUBJECT_SAMPLE_FACTORS - CGrerun_746 Treatment:SHG RAW_FILE_NAME=CG_746_rerun_UNK-0049_24062019_3.mzXML SUBJECT_SAMPLE_FACTORS - CG_746 Treatment:SHG RAW_FILE_NAME=CG_746_UNK-0049_21062019_47.mzXML SUBJECT_SAMPLE_FACTORS - CG_748 Treatment:MHG RAW_FILE_NAME=CG_748_UNK-0042_21062019_40.mzXML SUBJECT_SAMPLE_FACTORS - CG_749 Treatment:MHG RAW_FILE_NAME=CG_749_UNK-0044_21062019_42.mzXML SUBJECT_SAMPLE_FACTORS - CGrerun_752 Treatment:MHG RAW_FILE_NAME=CG_752_rerun_UNK-0050_24062019_4.mzXML SUBJECT_SAMPLE_FACTORS - CG_752 Treatment:MHG RAW_FILE_NAME=CG_752_UNK-0050_21062019_48.mzXML SUBJECT_SAMPLE_FACTORS - CG_753 Treatment:CTRL RAW_FILE_NAME=CG_753_UNK-0040_21062019_38.mzXML SUBJECT_SAMPLE_FACTORS - CGrerun_754 Treatment:CTRL RAW_FILE_NAME=CG_754_rerun_UNK-0048_24062019_2.mzXML SUBJECT_SAMPLE_FACTORS - CG_754 Treatment:CTRL RAW_FILE_NAME=CG_754_UNK-0048_21062019_46.mzXML SUBJECT_SAMPLE_FACTORS - CGrerun_755 Treatment:CTRL RAW_FILE_NAME=CG_755_rerun_UNK-0051_24062019_5.mzXML SUBJECT_SAMPLE_FACTORS - CG_755 Treatment:CTRL RAW_FILE_NAME=CG_755_UNK-0051_21062019_49.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0054_2 Treatment:blank RAW_FILE_NAME=10_UNK-0054_24062019_8.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0013_3 Treatment:blank RAW_FILE_NAME=Hexane blank 3_UNK-0013_21062019_11.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0024_4 Treatment:blank RAW_FILE_NAME=Hexane blank 4_UNK-0024_21062019_22.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0035_5 Treatment:blank RAW_FILE_NAME=Hexane blank 5_UNK-0035_21062019_33.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0046_6 Treatment:blank RAW_FILE_NAME=Hexane blank 6_UNK-0046_21062019_44.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0053_7 Treatment:blank RAW_FILE_NAME=Hexane blank 7_UNK-0053_21062019_51.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0054_8 Treatment:blank RAW_FILE_NAME=Hexane blank 8_UNK-0054_21062019_52.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0053_9 Treatment:blank RAW_FILE_NAME=Hexane blank 9_UNK-0053_24062019_7.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0003 Treatment:QC RAW_FILE_NAME=PBQC01_UNK-0003_21062019_1.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0008 Treatment:QC RAW_FILE_NAME=PBQC02_UNK-0008_21062019_6.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0014 Treatment:QC RAW_FILE_NAME=PBQC03_UNK-0014_21062019_12.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0019 Treatment:QC RAW_FILE_NAME=PBQC04_UNK-0019_21062019_17.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0025 Treatment:QC RAW_FILE_NAME=PBQC05_UNK-0025_21062019_23.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0030 Treatment:QC RAW_FILE_NAME=PBQC06_UNK-0030_21062019_28.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0036 Treatment:QC RAW_FILE_NAME=PBQC07_UNK-0036_21062019_34.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0041 Treatment:QC RAW_FILE_NAME=PBQC08_UNK-0041_21062019_39.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0047_rerun Treatment:QC RAW_FILE_NAME=PBQC09_rerun_UNK-0047_24062019_1.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0047 Treatment:QC RAW_FILE_NAME=PBQC09_UNK-0047_21062019_45.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0052_rerun Treatment:QC RAW_FILE_NAME=PBQC10_rerun_UNK-0052_24062019_6.mzXML SUBJECT_SAMPLE_FACTORS - UNK-0052 Treatment:QC RAW_FILE_NAME=PBQC10_UNK-0052_21062019_50.mzXML #COLLECTION CO:COLLECTION_SUMMARY Metabolite extraction was carried out as previously described (96). Briefly, CO:COLLECTION_SUMMARY ~20-30 mg of kidney cortex was homogenized under cryogenic conditions in CO:COLLECTION_SUMMARY cryomill tubes containing beads for homogenization (Precellys bead-mill with a CO:COLLECTION_SUMMARY Cryolys attachment, Bertin Technologies, France) and 600 mL of 3:1 CO:COLLECTION_SUMMARY methanol:water (v/v) containing 0.5 nmol 13C6-sorbitol and 5 nmol CO:COLLECTION_SUMMARY 13C5,15N-valine as internal standards. Homogenates (480 mL) were subsequently CO:COLLECTION_SUMMARY vortexed in fresh Eppendorf tubes containing 120 ml chloroform. The resultant CO:COLLECTION_SUMMARY extracts were centrifuged to pellet cell debris and precipitated protein. The CO:COLLECTION_SUMMARY supernatant was used for subsequent analysis. In addition, an aliquot from each CO:COLLECTION_SUMMARY sample was pooled and re-aliquoted to generate pooled biological quality CO:COLLECTION_SUMMARY controls (PBQC). Samples and PBQCs were evaporated dry by speed vacuum CO:COLLECTION_SUMMARY centrifugation and then derivatized online using the Shimadzu AOC6000 CO:COLLECTION_SUMMARY autosampler robot with methoxyamine hydrochloride (30 mg/mL in pyridine) and N, CO:COLLECTION_SUMMARY O - bis (trimethylsilyl) trifluoroacetamide [BSTFA] + 1% chlorotrimethylsilane CO:COLLECTION_SUMMARY [TMCS] (both Thermo Fisher Scientific, Waltham, USA). Samples were left for 1 h CO:COLLECTION_SUMMARY before 1 µL was injected onto the GC column using a hot needle technique. Split CO:COLLECTION_SUMMARY (1:10) injections were performed for each sample. CO:SAMPLE_TYPE Kidney #TREATMENT TR:TREATMENT_SUMMARY Male Sprague Dawley rats were housed in groups of three rats per cage in a TR:TREATMENT_SUMMARY temperature-controlled environment, with a 12 h light/dark cycle and ad libitum TR:TREATMENT_SUMMARY access to food and water. Experimental diabetes was induced in six week old male TR:TREATMENT_SUMMARY Sprague Dawley rats (200-250 g, n = 35) by i.v. injection of streptozotocin (55 TR:TREATMENT_SUMMARY mg/kg, sodium citrate buffer pH 4.5) following an overnight fast, as previously TR:TREATMENT_SUMMARY described (80). One group of rats received citrate buffer vehicle (0.42% in TR:TREATMENT_SUMMARY sterile saline, pH 4.5) as a non-diabetic control with normal blood glucose (NG) TR:TREATMENT_SUMMARY (n = 16). One week following STZ treatment, diabetic rats were further assigned TR:TREATMENT_SUMMARY to two groups: standard insulin therapy (n = 17 rats), resulting in severe TR:TREATMENT_SUMMARY hyperglycemia (SHG) and intensive insulin therapy (n = 19 rats), resulting in TR:TREATMENT_SUMMARY moderate hyperglycemia (MHG) using a single daily insulin injection TR:TREATMENT_SUMMARY (long-lasting Humulin NPH; Eli Lilly, Indianapolis, USA) to titrate blood TR:TREATMENT_SUMMARY glucose levels to >28 mM (1-2 units, s.c. per day) and ∼20 mM (6-7 units, s.c. TR:TREATMENT_SUMMARY per day) as required, respectively. Blood glucose and body weight were monitored TR:TREATMENT_SUMMARY weekly. Blood glucose was measured using a handheld glucometer (Accutrend; TR:TREATMENT_SUMMARY Boehringer Manheim Biochemica, Manheim, Germany) during the study time course. TR:TREATMENT_SUMMARY After the completion of the study, plasma glucose was measured using a TR:TREATMENT_SUMMARY colorimetric glucose assay kit from Cayman Chemical Company (Ann Arbor, MI, TR:TREATMENT_SUMMARY USA), performed according to the manufacturer’s instructions. Hemoglobin A1c TR:TREATMENT_SUMMARY (HbA1c) was determined by a Cobas Integra 400 autoanalyzer (Roche Diagnostics TR:TREATMENT_SUMMARY Corporation, USA). Plasma C-peptide was determined using a commercially TR:TREATMENT_SUMMARY available ELISA kit (Alpco, Salem, NH, USA) according to the manufacturer’s TR:TREATMENT_SUMMARY instructions. In the final week of the study, rats were placed individually into TR:TREATMENT_SUMMARY metabolic cages (Iffa Credo, L’Arbresele, France) for 24 hours to collect TR:TREATMENT_SUMMARY urine. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The GC-MS system consisted of an AOC6000 autosampler, a 2030 Shimadzu gas SP:SAMPLEPREP_SUMMARY chromatograph and a TQ8040 quadrupole mass spectrometer (Shimadzu, Japan), which SP:SAMPLEPREP_SUMMARY was tuned according to the manufacturer’s recommendations using SP:SAMPLEPREP_SUMMARY tris-(perfluorobutyl)-amine (CF43). GC-MS was performed on a 30 m Agilent DB-5 SP:SAMPLEPREP_SUMMARY column with 1 µm film thickness and 0.25 mm internal diameter. The injection SP:SAMPLEPREP_SUMMARY temperature (Inlet) and the MS transfer line were both set at 280°C and the ion SP:SAMPLEPREP_SUMMARY source adjusted to 200°C. Helium was used as the carrier gas at a flow rate of SP:SAMPLEPREP_SUMMARY 1 mL/min and argon gas was used as the collision cell gas to generate the SP:SAMPLEPREP_SUMMARY multiple reaction monitoring (MRM) product ion. The analysis was performed under SP:SAMPLEPREP_SUMMARY the following temperature program; start at injection 100°C, a hold for 4 SP:SAMPLEPREP_SUMMARY minutes followed by a 10°C min-1 oven temperature ramp to 320°C followed by a SP:SAMPLEPREP_SUMMARY final hold off of 11 minutes. Approximately 520 quantifying MRM targets were SP:SAMPLEPREP_SUMMARY collected using Shimadzu Smart Database along with qualifier for each target, SP:SAMPLEPREP_SUMMARY which covers about 350 endogenous metabolites and multiple 13C labelled internal SP:SAMPLEPREP_SUMMARY standards. Both chromatograms and MRMs were evaluated using the Shimadzu GCMS SP:SAMPLEPREP_SUMMARY browser and LabSolutions Insight software. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Shimadzu 2030 CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Shimazu TQ8040 MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The GC-MS system consisted of an AOC6000 autosampler, a 2030 Shimadzu gas MS:MS_COMMENTS chromatograph and a TQ8040 quadrupole mass spectrometer (Shimadzu, Japan), which MS:MS_COMMENTS was tuned according to the manufacturer’s recommendations using MS:MS_COMMENTS tris-(perfluorobutyl)-amine (CF43). GC-MS was performed on a 30 m Agilent DB-5 MS:MS_COMMENTS column with 1 µm film thickness and 0.25 mm internal diameter. The injection MS:MS_COMMENTS temperature (Inlet) and the MS transfer line were both set at 280°C and the ion MS:MS_COMMENTS source adjusted to 200°C. Helium was used as the carrier gas at a flow rate of MS:MS_COMMENTS 1 mL/min and argon gas was used as the collision cell gas to generate the MS:MS_COMMENTS multiple reaction monitoring (MRM) product ion. The analysis was performed under MS:MS_COMMENTS the following temperature program; start at injection 100°C, a hold for 4 MS:MS_COMMENTS minutes followed by a 10°C min-1 oven temperature ramp to 320°C followed by a MS:MS_COMMENTS final hold off of 11 minutes. Approximately 520 quantifying MRM targets were MS:MS_COMMENTS collected using Shimadzu Smart Database along with qualifier for each target, MS:MS_COMMENTS which covers about 350 endogenous metabolites and multiple 13C labelled internal MS:MS_COMMENTS standards. Both chromatograms and MRMs were evaluated using the Shimadzu GCMS MS:MS_COMMENTS browser and LabSolutions Insight software. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples CG_713 CG_714 CG_716 CG_717 CG_720 CG_722 CG_723 CG_724 CG_725 CG_726 CG_727 CG_728 CG_730 CG_731 CG_732 CG_733 CG_734 CG_737 CG_739 CG_740 CG_744 CG_745 CGrerun_746 CG_748 CG_749 CGrerun_752 CG_753 CGrerun_754 CGrerun_755 UNK-0003 UNK-0008 UNK-0014 UNK-0019 UNK-0025 UNK-0030 UNK-0036 UNK-0041 UNK-0047_rerun UNK-0052_rerun CG_701 CG_704 CG_710 CG_711 CG_712 CG_715 CG_719 Factors Treatment:MHG Treatment:MHG Treatment:CTRL Treatment:CTRL Treatment:MHG Treatment:CTRL Treatment:SHG Treatment:MHG Treatment:MHG Treatment:SHG Treatment:SHG Treatment:SHG Treatment:CTRL Treatment:SHG Treatment:SHG Treatment:SHG Treatment:CTRL Treatment:MHG Treatment:CTRL Treatment:CTRL Treatment:MHG Treatment:SHG Treatment:SHG Treatment:MHG Treatment:MHG Treatment:MHG Treatment:CTRL Treatment:CTRL Treatment:CTRL Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:QC Treatment:SHG Treatment:CTRL Treatment:CTRL Treatment:MHG Treatment:MHG Treatment:SHG Treatment:SHG Xylitol-5TMS 350494 331791 382755 458527 354521 557338 903817 394600 464464 547288 669956 629858 424808 446533 515641 714329 339108 343162 306849 368716 360825 598001 697733 466070 314047 381376 637161 372077 368375 421313 432963 464153 495146 486528 510649 525074 501585 113496 539500 587447 317087 298677 383064 261823 404521 451754 Xanthosine-5TMS 70797 99406 70850 61141 102696 143726 73247 126952 177680 78207 119280 134053 75771 97650 118244 88571 79351 148645 113203 117027 73102 60514 30742 201527 109549 19647 118085 14264 22385 66914 85898 111987 115586 109464 123284 120201 115428 3677 41425 71496 54207 54409 77256 101086 92656 106257 Xanthine-3TMS 3881518 5401864 3890347 4620281 5311912 8079556 3691574 4857634 6706792 3503765 4257176 4306252 4833661 3897103 3681599 2988973 3615209 5578141 5355634 5038717 3707921 2283152 42796 7209292 5106402 421385 5860476 7619 561019 3920950 4370226 4765678 5451824 4853825 5327608 5330484 4941521 317 925040 2801048 3138057 2213742 3898705 4471000 3734313 4157951 Valine-d8-2TMS 2742 2166 3336 4228 1539 3206 2946 2011 4070 1975 3509 1844 2701 4156 2037 3853 3356 2414 3757 2829 2599 2057 3371 2507 2630 4927 3172 6178 2538 2704 4068 3024 3655 1931 4082 3276 2882 411 3861 3229 3838 2825 2484 3658 2165 2362 Valine-2TMS 22557032 24465539 23654647 25737379 25021523 26367614 26855373 22943870 27972134 27608982 25431839 26567511 23649598 24602988 25425451 26524610 25130341 25265025 24388967 24431554 24544014 25467510 26153435 27262175 25535215 26373963 25847578 25104743 25064979 24749185 23770839 25094974 25753026 25480427 25896639 26047682 25501892 5485559 26849458 25296341 21722680 22627094 23483234 22721052 24221886 23816164 Uridine-3TMS 5473181 5813596 6469037 8204702 5448259 6496324 4945666 2895284 8579632 5233024 4302593 5887376 4590031 6532410 4537912 9721040 7807440 8247024 4487907 3982443 7320697 6654024 1781276 6990328 6007093 3954684 5701028 -316424 2510700 4497563 5183900 5130910 6625228 6020434 5542411 6105114 5821556 528867 6289700 4442834 4501761 4328791 6063387 4365809 5493524 3756447 Uric acid-4TMS 469643 1027705 552582 666970 724075 1285832 730405 843500 1240469 655512 395180 476384 663781 312742 442489 312907 309058 578146 382290 373830 462805 317566 156788 701070 371675 259052 618371 206647 189367 540063 553161 717386 715882 649410 737694 718623 644796 111 170277 376447 350196 451982 653186 505888 377483 635188 Urea-2TMS 49159386 47678897 43947383 51135985 51491427 60075511 70107543 49856543 58928005 51587512 50218280 60296038 63170816 58513904 64820957 63879245 48849344 48463203 49896214 59388279 56737633 70811460 60110898 64274327 61545345 57338526 65921128 55021984 55512289 46668293 47589017 51537244 52735392 57380291 60326220 66323084 63546336 35754648 57832996 47718805 40361366 62779286 40052191 37626999 57405833 48843011 Uracil-2TMS 3411232 4541612 3750813 4126322 4674704 7485076 4213432 3499314 5099560 3073251 3699374 3774998 3480850 3263390 3734204 4333186 3968808 4606731 4920020 5304895 4291195 2867404 4992722 5984826 4998850 4827201 5827049 5062590 4733756 3881434 3777233 4175300 4519930 4332128 4628266 4829624 4439331 1087311 5432485 2853674 3506431 2205454 4034786 3607677 4029973 3326522 Tyrosine-3TMS 20514965 21521181 20845670 22325415 21451421 23421320 17502825 19138065 21199199 18213644 19590858 19714019 21127074 19354441 15731126 19984036 20777344 20281319 20088429 19577361 20617497 13377159 15398573 21041143 22285700 19691224 22016860 18199913 17494897 18844455 19105256 20048841 20777402 20390148 20761184 20715967 20065968 87832 15209398 15655178 18738509 18563690 19341888 16697487 20767876 16519207 Tyramine-3TMS 13966193 13106733 16716362 20116634 16079245 19276677 6964674 8579567 15776762 14178568 7814272 10517014 14615767 12115097 6148467 11049883 16460145 10530475 11050052 13631583 20048658 5955127 15241659 12615865 12232943 19437045 13448994 10807620 16427199 15452192 15224594 15328721 15343760 13511800 13524174 13966056 13629359 45987 15947942 9091245 15449567 14862786 16812147 12017516 13683038 13136173 Tryptophan-3TMS 9354399 12595808 11386944 15591264 12698350 17895522 10013988 12673077 16313873 11373469 11102858 10747287 14057893 10991057 8028608 9406595 11742815 11407150 11502912 12977920 11465559 7793070 3925600 13096503 11211926 3724372 15439648 5073580 1992437 9992977 10464493 11948634 13266280 12558086 13798128 13590578 12566346 6906 1834786 7387327 8364912 8309470 10451535 7754295 9929407 10379136 Triethanolamine-3TMS 19199 18572 11868 29216 43470 25109 38375 61251 41184 19020 26587 23232 32577 31214 29041 20664 41866 23390 30128 20373 14135 22365 28499 33466 33661 29442 13123 18261 18460 26798 25907 31129 29928 31501 31260 32019 87650 1208 35281 27798 21510 43437 14466 18582 20357 52232 Thymine-2TMS 17951 19034 16633 24156 18228 35361 12412 15363 15123 7377 12145 9173 16388 12236 10673 11536 23177 22866 21818 22135 18406 8538 17832 17824 21373 20258 22363 25125 18269 14273 17330 16393 19365 16599 18403 17305 14336 4399 20177 8904 14993 15036 28690 17499 11026 10296 Threonine-3TMS 12754737 15592533 15813471 17875043 17759833 19234758 8390463 11516841 17626198 10670916 8028263 8316405 17243441 12852463 6772877 10224814 19879596 13683953 15888157 16846243 20031696 7146263 9056944 16810950 14140804 17450728 18879425 14318088 16869503 12777111 12828145 13943239 15644938 14650756 15635698 15834981 14923895 1253783 16673465 6746584 13876288 16471932 14462725 12307841 10622042 7987276 Threonic acid-4TMS 4435587 3870682 3686610 10117434 3233776 6512958 2151234 3409133 2430005 2276499 2388414 2362657 6240770 4378906 2332833 3243268 3661182 2297954 3942612 3827509 8377542 4953033 6519664 4745811 6023961 5541978 3653379 5114241 3146646 3219764 3234071 3740280 3588904 3567615 3865605 4215885 3625024 958760 4993690 2517233 2781168 3805093 1683227 3312324 3524291 2111298 Threitol-4TMS 36530 44209 50079 51011 49414 73726 117727 43429 41108 47240 65570 50473 62039 49017 40467 65416 42637 40730 34352 39771 30320 46700 66563 31461 38496 43765 62018 35155 50617 50069 48391 47612 64280 56747 67344 67664 58619 22624 70680 93277 33291 66154 53630 21917 122045 71912 Taurine-3TMS 18860073 18337708 23171720 22900220 20409237 22175249 11858297 12851071 19608605 14272813 14735894 17365912 15894970 16667544 15168370 18429667 22298082 18034083 18001473 16801041 20327634 4539175 10340495 15320574 18314965 16019470 19611745 14486471 18341206 19503955 19755756 19712611 20220949 18633534 18154292 18128939 18064125 368193 13182754 20106433 23286019 16634787 21001268 18027699 23702360 17706652 Taurine-13C2-3TMS 4169525 3918076 7160739 6613785 4917985 6018080 2361816 2525723 4271087 2825510 2924201 3467891 3203742 3401996 2985692 3845997 5926625 3723519 3682904 3377643 4700933 949056 1950729 2979693 3862116 2928803 4339545 2726912 3609191 4497299 4590797 4485580 4577289 4000651 3764531 3796169 3733051 79988 2422606 4648894 7213465 3354856 5242501 3866851 7450506 3655617 Tartaric acid-4TMS 20394 21990 36398 27047 36305 33795 37845 20047 35673 16039 24008 22030 32827 26187 20313 40165 53639 27599 33715 34930 61964 20617 19904 20411 23836 32701 38025 20342 38824 24149 25391 33478 31029 31008 28918 34533 29203 4689 33683 17559 34645 33502 21130 14773 27320 29084 Sucrose-8TMS 834068 561816 387084 1063620 740112 513680 1416797 619439 623290 724629 1048148 1024593 915280 695765 891654 1285459 880849 495551 2539043 444198 445549 38497221 2582418 3187017 1137299 539856 541022 671629 452311 5125851 5620666 6173162 6779166 6375834 6911832 6928320 6640815 1087370 6778622 699978 748408 1465756 387610 320594 3630461 1104244 Succinic acid-2TMS 8459001 13128258 11515532 13221105 14848529 16594771 19863160 12517972 19398384 18900628 16144711 16375329 14395229 17860203 16155323 15233188 13610264 12291677 11144166 9689224 11157387 17270627 17048159 14136455 7037654 8480928 10926714 9153653 13610621 13536766 13670574 14509276 15411955 14869421 15633525 16098043 15308878 4087922 17061696 11050189 10433019 10979914 15025478 12299457 17053119 19608625 Stearic acid-TMS 26308367 28300210 26375562 29404394 28103570 30629945 26888220 27641814 29049890 28250939 26857608 27297832 28359597 28981194 27050277 28929166 28260469 27728202 28625467 29831557 30017870 29378276 27499645 29156401 29106660 28535600 29303686 27778740 26633494 24153474 26455998 27022393 28421329 28141819 28766425 29580662 29090369 33899778 27932580 24138089 23414117 24585170 24553123 23422904 27115574 25801660 Spermine-6TMS 80429 117163 155805 129610 115444 202611 118098 94172 98038 94989 125779 99494 116763 169014 78091 56096 188198 96625 126187 121427 100339 54820 44368 80340 103422 75232 106088 61606 51367 53094 99520 109238 119915 111426 98433 119013 98781 2779 45211 81050 75507 100500 111596 68029 162407 128451 Spermidine-5TMS 235686 419451 366011 476356 400139 465732 1142774 621934 741982 905682 811404 732902 251666 571970 635219 787825 324368 891272 209369 263279 288308 700189 570682 773279 194910 277255 356928 63715 162534 522125 548716 577933 558546 554655 599429 625543 566784 6443 677911 684502 277717 867150 785151 401976 709905 743098 Sorbitol-6TMS 3207748 7483663 4670341 4446581 7316817 7779327 16430552 12470459 11294459 10679759 16109363 16472827 3742914 9868652 14299355 15139416 2906588 12391232 2771403 3953857 4597402 12848398 16707583 11469455 2843658 3304865 5457584 4477048 3563394 12189507 12693494 13617878 14553029 13884408 15046373 15332218 14148916 2875759 16378787 12147032 3389256 33809031 9587646 9856987 7815441 15595006 Serine-3TMS 25292899 26818288 26307009 27104286 27143285 28210701 23610227 23925284 28725064 24593156 23181532 24210904 26115806 24329887 23818740 25893026 28347112 26264679 25967821 25980861 28875504 22698748 24096441 27536729 26323760 28476938 26596792 24946180 25420558 25133438 25774653 25933852 26387403 26175070 26871861 26870285 26636942 1986372 27128102 22370263 25266160 26739096 26741854 25849158 25809511 26044735 Sarcosine-d3-2TMS 2705994 1381760 1181395 1067885 1103150 1038069 1509432 1316818 799420 832075 780273 997587 1404990 847863 938275 589767 1025081 770570 839187 870551 682721 690298 319449 750461 1170740 240758 840083 287697 348578 1911808 1605734 865169 832133 1153346 780086 698350 745834 61979 177905 1390753 1265083 863304 1243725 1093495 1166980 846589 Ribose 5-phosphate-meto-5TMS(2) 188875 124883 145193 193388 105255 153185 107687 91036 143070 136576 76763 107458 152358 178199 86828 119763 116173 95973 129647 127590 109476 100150 92692 92841 134958 140905 99353 50903 123461 73486 97548 92954 133679 101096 97971 113572 99499 -209 149888 103328 75279 111905 70077 85083 117624 111590 Ribose 5-phosphate-meto-5TMS(1) 749305 441140 508261 700433 417886 507867 376989 345048 556521 457653 295855 410291 577929 610833 384390 571021 442762 356099 444017 467843 396213 335989 271446 376808 545382 616922 427207 60067 645520 296561 372551 381574 459464 407259 445052 496338 408301 15971 770206 334774 320253 413393 254901 354073 410297 424361 Ribonolactone-3TMS 38547 53132 51304 73735 52250 39784 39295 61747 38158 51167 47599 40996 36037 51421 48838 52141 67964 79045 54333 54359 68606 31522 154804 82299 30425 136029 62838 117763 135083 50121 48756 64762 54700 73225 79601 90327 66333 43491 230499 36343 38635 58173 39113 51077 53242 31541 Ribitol-5TMS 157944 163941 124005 167630 194872 218396 184806 193455 215637 130619 166857 147709 170820 140310 136012 137990 147292 215675 175988 175456 162979 122673 156497 295504 189241 166963 203163 179710 153160 152123 157406 175768 187929 189244 197261 204461 177838 42521 194693 103497 125216 269100 165612 176347 151764 131288 Pyruvic acid-oxime-2TMS 421324 780415 690524 962131 761899 1029865 691072 669860 995880 790392 637895 632199 838786 909924 608522 826311 742394 481769 436275 918496 945635 738648 442619 760028 649253 574159 896809 438701 450939 503585 556279 623603 746194 751906 788539 827848 776937 29488 486947 363722 379050 160065 298736 424870 694674 602955 Pyruvic acid-meto-TMS 1614619 3535453 3606247 3353504 3640600 3745226 1619276 2630179 3328117 2880095 2097856 2732324 2396637 5970326 2228759 4018148 2253330 2483375 1815831 2579377 1939217 923526 2398326 2328167 1216188 2678532 2561798 2494067 3314435 2270211 2357039 2530841 3649182 2245400 2891132 2981906 2385400 1022294 3833381 2791390 1693987 653046 1607949 2927086 1738593 3779969 Pyridoxamine-3TMS 73896 21213 22691 24799 48117 19241 69767 60576 16159 62210 153799 75878 61655 60489 46244 20600 80033 146424 36324 19226 9256 284158 37478 38549 10061 10444 23558 16278 11129 50320 73204 52500 98499 98113 67685 63916 47494 451 -1037 88187 50681 76742 176183 19238 30805 48350 Putrescine-4TMS 300331 259563 285091 525939 205830 452942 404873 147954 272562 733606 169889 195476 307264 263086 157170 362638 290404 237185 138130 217950 281857 619663 916542 305616 137482 400063 163011 160995 343435 506446 463835 415680 390687 317930 293541 308515 310399 59986 701256 289637 286242 421339 430378 342810 438031 558616 Proline-2TMS 22610940 24457653 23722638 24972677 24753890 26083289 23454690 24177840 26526289 23478652 24372140 24068207 26220651 25046836 21267082 23827206 24694853 23688073 24501298 24765183 24657499 22636127 24392533 25991917 25303143 26138735 26211479 24645689 24372448 23474580 23623067 23933209 24613058 24481124 24876564 25305146 24571882 6163105 26005299 21162820 22289752 23586181 23438084 21010984 25305462 24149537 Pimelic acid-2TMS 2256 2492 1730 2984 2321 3210 6597 3096 2294 2257 5707 4243 3671 4465 2546 5461 3296 3709 2060 2504 1261 4790 3249 1998 2504 2193 4060 1956 3759 2697 1774 2507 2495 3138 2291 3559 2197 571 3651 4010 3247 2957 1589 1390 2248 4133 Phosphoric acid-3TMS 44649829 48041296 49584443 50541344 48154482 50277041 44860774 46025360 50611247 48136253 47439474 47325301 47319661 49631274 47355940 50334927 50646359 48978344 46185318 48821187 51086725 45915127 48716073 47650128 46712397 50518378 48961888 52204910 49197099 42139397 45757545 46632901 47652485 48069957 49156167 48185591 48588961 44354537 50382431 40937339 41286710 40740348 44028867 44358047 48238539 46271648 Phenylalanine-2TMS 7692584 10021145 9546400 12461011 10266349 13566421 7353624 7719423 11796103 7521491 7922712 9569434 10015206 9039140 6773848 8718951 10472489 9259655 9228670 10672080 10027064 6471795 8246542 12132491 12025099 12912815 11913968 9742102 9356469 8608836 8362262 9084884 10213130 9671995 10474210 10478655 9595769 360558 10470305 6527749 6979637 6777124 8278767 6726220 9702722 7563250 Pantothenic acid-3TMS 1487868 1335056 1443185 1261097 1582728 1695005 1243989 778225 1135876 1003072 836689 1198540 1340216 1638762 857809 1339047 1930033 1153091 1419017 1481108 1877629 1128932 1181570 1161917 853898 1208895 1515646 1032871 1411328 1135090 1175014 1219235 1355426 1313353 1397758 1426384 1343849 229701 1555369 891346 1106829 1323914 889872 784153 1201970 1332558 Palmitoleic acid-TMS 222884 347028 171114 242609 380570 293596 72280 476687 799860 99220 73331 77884 388820 114528 108646 123755 249325 476644 173626 217515 684739 149090 54858 783933 397613 324918 230991 107843 108380 156209 206822 233069 276190 262856 301953 311574 299529 74028 173198 45422 89643 146850 288686 305505 73016 132341 Palmitic acid-TMS 24629553 26275427 25137745 27283504 25847386 27920696 26620533 26766814 29812724 25288587 26568469 26752784 27020896 27380963 26924810 28292335 26080535 27871066 26576396 27475195 28303102 27894458 23211605 28632610 26459600 23878370 27348753 23561808 22067767 22612515 24814793 25921590 26491504 26771220 27620901 27916212 27519265 20977470 23622636 23193801 20687238 22890822 23790190 23900464 26002037 26484146 Oxalic acid-2TMS 390796 308913 376166 620918 328020 427695 265182 295322 339667 224416 227843 238367 426905 297779 225242 250552 348793 276315 402480 268414 481797 334501 281927 312241 416475 350365 331854 392892 184128 315713 285331 335219 333490 293185 347375 319710 318981 83271 379279 295369 344165 403366 307053 317426 352127 225767 Oxalic acid-13C2-2TMS 72025 52439 65130 106096 58367 75874 44431 53811 58833 37282 41270 39382 73431 51884 36439 44248 64227 48484 70483 49437 78310 57856 52072 54900 74010 55267 59001 68863 30882 59790 49906 61008 58221 52057 59362 54715 52700 14450 63961 55036 61549 69492 57247 52130 63269 42119 Oxalacetic acid-3TMS 18129 23680 22062 30864 17387 39920 21562 22143 51843 21302 17372 24914 31317 35622 18672 26439 26523 22576 20631 20496 24422 18207 16735 27899 29849 27788 29707 33785 21221 26017 22983 24928 22792 24292 30157 27983 27210 2122 30554 18756 21188 19818 11864 16730 25345 16187 Ornithine-4TMS 3948701 4106798 4629964 5016862 3541130 7429659 2282877 2825652 4308977 2823883 2278533 2099427 4471964 2664834 1285041 2209316 3589479 2697464 2928881 3556314 3292372 1474950 3741827 3144453 3399455 5510201 3920451 3403529 4831438 3806183 3765851 3870189 4091556 3414887 3990195 3467350 3366053 15725 3511332 2877161 4334530 2636734 3856416 2759265 4484488 4259689 Ornithine-3TMS 2386437 2985298 2412093 4660394 3364536 4528398 3004507 3110046 4100632 4052088 3411621 3030201 5353169 3331312 2267216 2762823 2493471 2502845 2482268 2660205 2919420 2450838 2944387 3400336 2999278 2862241 3635587 3400233 2183995 1928712 2316116 3116563 3585346 3356144 3975174 3777288 3539998 11437 1541610 1576954 1313176 1820805 1926147 2011632 2764352 3104653 Oleic acid-TMS 6948784 8973941 6281940 8894303 8250005 10035791 12892051 8038355 11914868 15023385 10048898 10648735 8176560 10540753 9635683 11734751 7868195 9814859 7936447 9108295 10298843 10873181 7746074 11017844 7706812 7479265 8752463 5723888 5340473 5248237 6943343 8275247 9790085 9480363 10605217 11040052 10450178 5646438 7977759 8035182 3791980 5156505 5644215 5272909 9515280 11209005 Oleamide-TMS 144456 244568 252614 241535 199852 433943 403336 179541 336053 370876 257374 320307 236946 378141 166931 226420 243854 234915 178727 199992 196752 146351 19359 203536 180969 37492 212515 30932 17245 76959 226930 232045 265202 221578 233954 234297 241891 569 26302 141960 93548 138877 260202 96750 329324 340360 Octopamine-4TMS 95112 95465 141456 191219 106457 214572 117782 75607 154973 114890 100542 128265 125718 132358 53794 135091 156429 129055 107532 114518 105716 58620 103543 136019 129500 189081 117773 78660 140922 121159 151844 128830 133156 102356 127110 119635 152992 9447 189471 125765 100005 152443 135188 92629 156355 150616 Octanoic acid-TMS 236388 217121 201513 268095 218560 275038 177634 196035 216827 207143 208678 223320 235727 228702 214219 244130 226503 244781 287149 201161 269771 265458 347649 225269 230355 340745 180753 265960 185833 211006 197185 216530 231777 237434 236404 250328 220073 84552 327239 257263 225481 245854 205190 203120 203407 220519 O-Phosphoethanolamine-4TMS 258009 839302 807216 1607339 566372 1946677 547611 401016 1805707 946082 406429 583004 601810 957455 350047 937600 736563 426886 673528 777985 701595 223824 605583 335089 357020 1605222 608839 503915 1221165 910283 873986 900474 677934 632085 664893 771762 861804 -1675 1536791 491934 632656 820790 391823 338652 1781520 1018912 O-Phosphoethanolamine-3TMS 7487392 20576239 17898004 21703279 19459515 22400564 16419912 17353772 23315993 19725373 14213034 18317049 18867829 20286649 17444771 20728241 16620428 12122229 17289473 18424260 19229315 9140996 8768937 15182497 14798617 20250081 20506991 13982227 17911900 12174429 14265559 17313519 19406854 17643654 19725980 19865739 19229254 -3218 16716468 7608682 8260078 7652797 6427304 9814373 20033157 16971202 O-Acetylserine-2TMS 2348532 3786805 4176950 7285334 2449132 10610426 1440991 2673266 9954376 1610439 1253003 1797240 5273304 4554222 1758335 3067902 3669813 2547535 2996895 2305986 2988918 1595071 263098 3967342 4286829 3499940 3474025 80972 2495825 3631249 4252162 3535434 4482107 2988320 3279244 3419636 3278490 11656 10171937 2456921 3553561 5520975 2366081 2644193 6991247 1065305 Nonanoic acid-TMS 520287 481656 559547 647161 565240 580693 530378 497023 522693 503954 439211 457266 564877 595934 669735 583943 583616 427619 754719 536896 581739 659973 712151 485672 566390 613660 563251 760112 463431 496797 465190 541634 610727 582384 647356 670148 481066 195046 850821 626894 518044 539067 520253 489297 514489 561536 Nicotinic acid-TMS 88431 60814 92989 101030 68912 97647 86170 52513 69197 76234 76180 103971 95200 165312 66069 119681 134117 86257 109336 99614 95467 108025 133294 56058 106383 113550 109353 91876 111201 76278 81810 92888 112424 95535 89003 98401 100408 53523 139382 104751 73795 102075 58856 41561 122088 105157 Niacinamide-TMS 6909640 9618942 9127700 11317237 7792906 11951688 9378805 6866485 10457094 8321172 8730826 10204786 8409202 10919924 6677625 11952194 9861303 8204292 7879812 7589937 8664217 8620352 10058939 7939471 7646168 13138028 8789662 3549877 9490120 8942786 9386933 9297713 10917316 8916982 9166182 9454123 8973834 -308 19025640 10052277 8445303 7900479 8751731 5908092 11751258 11127974 N-Butyrylglycine-TMS 3956 8119 6468 8947 5107 10912 11053 8739 14878 6378 5061 6267 10148 7186 4262 9364 5562 11770 4405 4533 9325 6914 3616 13042 5197 10768 12055 4534 6953 6588 8700 6791 7912 7226 8326 9738 8755 2274 12297 5790 4890 4736 6620 5542 6891 19894 N-Butyrylglycine-2TMS 7908 9131 6197 5584 8661 10218 12941 10249 15871 8047 9341 7583 14867 8098 6937 8874 6575 22108 3259 5599 13220 12128 721 25178 8515 2745 17414 769 3610 5651 6331 7803 7587 11159 11522 10858 11125 29 3570 5498 2380 3333 4075 6754 2818 19191 N-Acetylserine-2TMS 16380 15032 11927 18587 10372 18273 4181 8716 11368 5947 8069 7628 8527 8013 4372 12381 20866 5630 12599 8713 22604 4531 14542 9397 13876 26521 10618 17970 16052 12142 7753 11158 14034 8423 11669 10929 13637 4741 19956 6628 10291 15163 10711 7474 9932 7150 N-Acetylneuraminic acid-meto-7TMS (2) 352624 340372 373668 549410 263441 330193 389226 224189 205566 255319 258589 164082 247767 237500 137140 230699 214124 158167 169735 101337 119209 1366104 147814 122205 167570 202729 152294 61111 75474 359791 331669 360482 346479 259810 298084 248384 207463 8473 183278 484499 310460 351973 324364 198899 568181 508929 N-Acetylneuraminic acid-7TMS 2067947 3631044 2218442 4147138 3080412 4877352 4470310 2262086 7275798 4797426 2873500 3736931 3697240 3724716 2973062 6028071 3300853 3926758 2115968 2677892 4677008 4825027 2261861 4590491 2335300 3902454 3548669 2304756 1717848 2201370 2685067 3149567 3630493 3623961 4315671 4526312 4174222 328395 4467965 1753380 1229929 2056344 2429093 1627455 2821305 2552270 N-Acetylmannosamine-meto-4TMS(2) 9243985 10079570 10449995 11781354 11472568 12091259 8161769 5917066 9382578 8304188 7499165 8509441 10368576 10725881 10390733 9523421 11374932 7459001 10045790 11637604 12882951 7661309 11220700 9398157 8927496 13047480 10656764 10367775 11197275 8938660 9307666 9796960 10629540 10122123 10436763 10745933 10416069 2451193 12974563 6298740 9285512 14473303 7942046 6117074 8775476 8872298 N-Acetylmannosamine-meto-4TMS(1) 701167 847530 736895 925603 829278 1124877 753596 1012715 998896 613755 835618 600419 805162 894389 564349 776148 708019 1082615 812711 824907 643184 550046 807641 1229689 997279 1139319 1096544 920909 852922 629365 703808 772851 863079 840366 942169 940860 861309 42798 1206311 611132 515322 545035 575461 666825 850533 750734 N-Acetylglutamine-3TMS 4250886 7134844 5692492 5515576 6369096 5713731 11171295 8231535 7319387 8566398 8932136 7585021 4919942 8392774 7499423 9607626 3506104 7419302 2642930 3465167 5423165 8440487 8699938 6945072 3300724 5009766 5177686 4242654 4142807 6870756 6689322 7061834 7484285 7004164 7191059 7215510 6840951 3388100 7043752 7999789 3592845 4148908 8043108 6941500 5933647 9794602 N-Acetylgalactosamine-meto-5TMS 14565542 16141148 16728249 18511246 18035301 19027868 12918090 9140814 14970851 13165119 11789197 13468021 16490632 17060298 16731887 15046853 18107678 11541201 15949891 18452994 20107444 11999782 16597115 14688558 13729888 18702179 16835992 15223541 16302933 14332622 14699532 15655553 16863021 16165505 16680444 17122061 16603355 3390458 18788558 9579178 14642958 22146415 12415974 9351163 13865158 14071145 N-Acetylgalactosamine-meto-4TMS (2) 18435517 20017661 20331562 21866504 21392032 22167929 16666353 11958816 18940023 17016249 15191329 17139488 19958030 20619576 20215320 19041967 21427495 15010138 19662253 21631163 22899493 15544814 20195711 18623323 17587790 21849284 20429026 19295156 19992156 18021341 18776743 19393439 20254770 19743944 20223799 20729353 20246840 4614246 21922932 12538704 18690596 24687780 16130200 12225838 17607708 17986859 N-Acetylgalactosamine-meto-4TMS (1) 19174046 20596301 20888480 22491774 21953888 22687770 17471211 12601696 19688335 17738805 16030715 17912800 20539814 21248724 20827283 19809891 21868587 15835432 20335900 22122612 23385187 16338932 20659365 19392745 18422748 22215989 20977577 19814471 20528286 18706202 19443240 20001548 20830845 20273948 20792098 21303236 20933431 4947604 22346969 13272659 19441924 25132403 17034020 13040509 18465130 18721441 N-Acetyl-Ornithine-4TMS 134009 419201 258782 234534 303782 286692 1057201 630378 491264 700687 725498 609148 189689 706337 520767 821576 123135 537433 97867 133647 230750 689120 22984 446342 114434 38776 201146 11219 40833 340102 386707 405683 453324 408722 440119 457624 429084 173 287456 519467 122852 176492 572531 369602 301207 880757 N-Acetyl-L-alanine-TMS 20920 26765 27820 34136 23236 40619 18930 19818 29820 19856 20234 24193 28003 26757 16906 32308 38849 27444 29518 22351 32670 20548 21703 31517 33850 25828 29513 17954 19792 25846 29635 28204 36975 27975 28588 26225 25512 6371 35992 27149 28776 31496 26508 22396 34529 29785 N-Acetyl-L-alanine-2TMS 24210419 25342881 24926511 25603849 25448555 26579683 27287316 23986560 27877960 27043614 25932746 26409509 23819219 24340790 25233504 26291500 25156160 25588081 24792701 24886177 24451313 25574227 27267554 27587286 26491816 27703456 26082807 26701798 26302210 26104013 25230737 25684557 25823714 25605728 25776867 26016063 25554266 8175372 27364256 26451038 23427196 23711146 24977187 24361260 24671306 25045090 N-Acetyl-D-glucosamine-meto-5TMS 9445437 10240366 10645464 11941945 11586379 12227639 8263416 6072758 9531260 8463868 7540327 8648890 10466592 10940529 10595865 9690593 11560801 7568341 10289168 11873815 13159993 7793691 11458068 9573229 9060358 13234866 10733817 10539739 11389986 9150235 9423592 9911073 10709037 10381742 10653124 10946706 10639381 2495807 13106977 6364429 9401317 14590876 8065497 6210962 8948798 9010853 N-Acetyl-D-glucosamine-meto-4TMS (1) 525216 597821 470438 626750 609227 794892 543778 763217 710205 450482 596789 424037 590846 602398 416325 515769 463859 769415 576453 613206 449481 364664 490329 938269 704932 674758 807486 548310 502310 457060 473569 550496 601751 596574 685884 694996 617055 20607 722769 420216 348260 366499 388539 465493 539379 484937 Myristic acid-TMS 491212 617869 557536 593877 665991 735225 426952 664695 1029028 470619 499193 433425 587877 582278 541265 537896 848726 711779 627438 783828 813860 567024 453249 844916 715710 647598 697741 569704 448910 476978 502820 567233 576498 661920 636159 690266 652635 160253 650591 342307 400568 471463 531217 464573 399276 574962 Monostearin-2TMS 1416110 1851041 1652976 2433320 1652221 2599617 1414663 1344977 2363300 1579265 1392966 1551793 1756144 2061169 1272438 1829214 1903970 1943411 1837150 1762843 2241373 1315642 1129129 1665751 1658769 1316607 1912588 1172498 957856 720514 1345844 1547515 2059142 1691244 2002411 1976562 1985237 194887 1146740 805384 952958 1303233 1228292 810448 1885532 1333791 Methylsuccinic acid-2TMS 84890 55752 98314 79474 80107 83619 37046 39754 62494 28075 28891 27072 66137 63962 19679 52959 104460 79956 58175 85547 142310 22743 27607 36277 80411 87670 105849 69301 108587 59835 55938 60032 70186 64936 69770 72339 64524 16815 78626 20374 88336 56690 32780 18949 63127 32608 Methylmalonic acid-2TMS 5084 6758 6907 9614 7458 11599 8675 6199 4843 5155 5935 7833 7893 7967 4808 5283 9068 3763 7124 6174 8433 4322 5667 5186 4131 6412 10653 7306 12135 7778 7390 6774 7721 8096 6932 8631 7985 1549 9474 5702 6941 10592 6041 4453 8492 9714 Methionine-2TMS 299601 321928 292106 399482 366471 470313 259210 246505 348540 263371 250843 295244 287901 278129 194746 258565 349323 243653 247317 222618 239960 110465 198588 275299 361849 304988 280271 265135 244794 325831 300948 302241 374219 283641 377378 373199 352060 6592 351555 238542 249779 257310 193945 179996 333084 212540 Methionine sulfone-2TMS 4051 9334 6603 6870 12849 15646 30660 7675 14407 19930 5982 7879 21807 5991 12006 3568 2019 6550 6574 4948 4338 9764 16671 12450 6955 12305 14403 12445 11511 8559 6268 14294 9561 15393 17178 10860 12004 98 2688 4106 6685 1999 12442 4652 4867 27295 meso-Erythritol-4TMS 10691 11410 13552 11033 8799 19742 30129 10092 7026 9499 15194 12001 16812 10932 7646 14377 11008 9820 9772 8781 7550 9719 14025 7904 9310 12577 15467 9738 12495 10786 11939 12295 14726 12551 14890 16350 15444 3467 16801 23086 8844 18158 9292 4586 38023 13977 Mesaconic acid-2TMS 94778 69501 133669 101755 113624 105935 51920 47237 140823 35576 29739 29386 69681 68010 31041 45359 148707 105133 85393 147557 270476 28687 21661 68884 69231 93031 134217 67645 145144 75427 80666 80982 89352 89302 95441 99841 94470 21922 114334 29496 166948 114665 42845 27746 56125 30548 Menadione-meto (2) 12970 44057 38374 79347 30314 92825 25510 18931 87885 49814 20527 24935 32271 46577 15181 48949 38078 19474 35758 36113 36096 12848 25640 14293 20303 83998 31627 22465 61030 45264 47081 46556 34485 28731 29009 34499 46355 -552 87305 28225 29623 33638 22299 13915 84327 52874 Menadione-meto (1) 13584 12445 13642 16409 18140 15187 5503 9881 10522 10372 5539 8012 20340 8705 9362 5183 13484 8136 9302 8537 22048 8087 2798 7708 10304 2203 11653 -873 -495 8135 9162 9165 9740 10437 11081 11667 11632 -1070 599 5135 8190 12631 12882 7378 10620 5855 Margaric acid-TMS 338201 526950 624556 796324 464551 829181 856593 469240 495664 637019 940321 993814 701895 1110813 863736 1138052 664295 563462 814207 864178 550898 855762 690742 475722 557105 451397 903535 559890 494840 419368 537078 639094 757761 741039 780818 845156 808442 579198 594949 531619 384754 477349 304027 254128 731748 619981 Mannitol-6TMS 249006 361173 710123 477506 483949 438084 1108755 435934 823755 1256320 1003162 845994 558420 604190 482684 818493 577486 498746 766975 459868 326083 31011285 3233226 3021404 261562 454123 937241 1084217 757275 7799446 7893907 8398999 9178154 8781304 9341331 9522155 8990172 1667028 9494320 1303967 523663 2326206 295474 233555 1527122 950199 Malic acid-3TMS 375783 844244 584612 882309 590225 954577 2050134 844345 1130447 854579 1343994 1436052 714840 790804 618993 871735 750779 613567 545092 368254 526460 843301 713763 711156 522304 639343 813507 598501 790565 731457 727736 814984 883589 816581 889387 909350 862487 204868 950910 999509 514200 586679 680957 437894 997174 1219004 Malic acid-13C4-3TMS 535 2024 949 1646 542 1615 3456 1537 1762 1974 2783 2825 1173 1695 1439 1693 1735 859 929 379 1013 1739 1537 1551 650 1344 1696 1002 869 1701 1713 1499 1446 1605 972 1888 1797 406 2462 1655 901 925 1194 558 2206 2388 Maleic acid-2TMS 19934 30049 21854 23877 21764 33307 41398 25923 58293 26958 34307 39545 27528 59300 32722 55070 28000 25500 24890 25168 22802 29251 30254 23512 31357 33587 28069 35342 22823 22548 19797 24549 28453 27892 34491 37476 36421 7676 38754 17987 14532 18290 14959 16237 38437 26342 Lysine-4TMS 4266661 4070815 5211048 7569249 4959211 7076020 2166550 2608339 5018997 4389390 2398235 3227874 4515790 3711276 1860335 3336238 5114083 3213295 3277306 4085335 7488539 1819186 4085838 3780092 3609511 6162812 3970781 2902686 4592708 4753123 4746136 4875434 4728305 4074315 4163016 4246061 4101116 11084 4338791 2680470 4684084 4592091 5449514 3663828 4174584 4036025 Lysine-3TMS 85479 122010 38371 100428 200895 124519 96019 150308 167264 185565 90164 79713 219790 56943 91446 13660 31970 63330 47879 66948 131134 69243 9143 197146 47915 3963 145382 62804 734 37706 58037 98840 131715 117562 175293 148598 107658 296 1279 12797 11643 12518 51961 91896 11105 62995 Linoleic acid-TMS 3400779 4098341 4079437 5001116 3950631 4693795 4903856 4154556 6643319 5256770 5795970 6251893 4864927 5993614 6137278 7135906 4507578 4960533 5371322 5811593 6051730 6636086 4382871 5489093 5559799 4685265 5844107 3915344 3550495 2808996 3835067 4538625 5332349 5162626 5779434 6091865 5842349 1013888 4465216 3229669 2184456 2996181 2854670 2887554 5835294 5572686 Leucine-2TMS 24486101 25658761 25240747 25943266 25737612 26874973 27631915 24286569 28256684 27394237 26285966 26702786 24062254 24617141 25579321 26602999 25441982 25956682 25051737 25203793 24748492 25910421 27476303 27883699 26731058 27995101 26407608 26995881 26480118 26343038 25474197 26049208 26120268 25956300 25963871 26346758 25718918 8569929 27759683 26607162 23629950 24058473 25224323 24722856 24910127 25316351 Lauric acid-TMS 118860 121412 141724 116446 142406 129948 122741 209669 331123 119896 129320 123581 124375 121928 127976 186797 153258 150538 127134 148246 125001 228768 228492 147461 161712 335369 125731 147012 100640 162142 146477 159664 169390 175968 179624 181292 162410 54881 212031 95010 96551 259955 128001 100945 397514 135145 Lathosterol-TMS 525349 503287 356840 486113 467403 350705 694750 446933 682077 725228 787675 745580 363975 691823 686378 585651 305816 494343 309638 365372 573582 799261 546452 627429 481666 653450 333366 336985 229437 477297 482789 522338 545821 560226 565122 578953 538266 94743 584747 605926 252569 285662 456928 434176 728733 822430 Lactitol-9TMS 78592 198082 99587 111314 130923 129282 853963 295692 343485 415148 857696 484919 109138 334189 362052 550298 73089 312386 62392 53539 100421 337902 433552 230107 48595 100318 66353 57080 51688 237479 258038 285774 307596 264144 281323 276943 267742 17792 280447 590779 75282 95078 247237 225574 369125 563116 Lactic acid-13C3-2TMS 2212085 3565386 3085289 2691609 4225556 3637210 6014728 5182133 6294416 5875959 6389296 6175436 3273856 5980227 6414147 4766140 3329059 5604884 3320383 3890660 4436841 4846262 9301789 7325096 3046922 3618329 4251013 3448019 3751438 4241024 4248795 4513925 4980283 4825232 5054384 5378925 4890898 1525165 7121839 5060098 2555252 3292344 4953874 4597462 3993065 6441300 Kynurenine-d6-3TMS 6059 6526 6095 8218 8668 10038 9768 6719 9954 13595 9301 9842 6962 9073 6418 10573 6042 8614 8265 8735 8968 7267 7433 8645 7340 6034 8185 5848 4107 7434 6416 8341 9293 5442 11123 10296 8026 3757 6504 7496 3328 6520 6123 5394 9014 8970 Isoleucine-2TMS 16504685 19742842 18795690 20654082 19687095 22205116 22366201 17653267 24025896 22998185 21150290 21528263 18480112 19073128 20023142 21064930 20045755 20542791 19435980 19249487 19558975 20236934 21448232 22766797 20250642 21547472 20595267 19676516 19567995 19759010 19433760 20071907 21053800 20656784 21327603 21456412 20711836 4809833 21957799 20463073 16385043 16719165 17326550 17418203 19165443 19272096 Isocitric acid-4TMS 27294 18114 15961 26548 12427 25776 62064 21043 27457 36210 39745 35350 51444 34207 43051 32758 17430 28468 18557 18181 29772 98268 54562 30057 19050 22922 21517 25687 32623 29213 34943 30897 21304 34636 36785 38120 33922 13647 32783 35533 13401 28767 16750 29019 29299 41593 Isobutyrylglycine-TMS 9428 10642 13475 13635 15098 17273 6424 9694 13968 8023 6352 7192 13666 10807 4695 7298 15520 11183 12847 13783 19004 4806 7394 13672 10841 15577 16009 11639 14536 10511 10518 11254 12353 12420 11843 11319 11766 896 14240 4723 10737 13029 11074 10505 8305 5595 Inositol-6TMS(2) 33226588 34255657 34262718 35315160 34780371 34950351 32658279 30499392 33415412 32863230 31951614 32368393 33582144 34871628 33881990 33584908 34905512 32385350 33491892 34782490 35151914 32659210 33235864 33295739 33032196 33961359 33685349 33018698 33275954 32897565 33909094 33681394 33946808 33749763 34092980 34151696 34165276 23576671 34169840 31249486 33880609 36901002 32708906 30238600 32777006 33176716 Inositol phosphate-7TMS 1663666 2280873 2601903 2779444 2280012 3194073 2036157 2012229 2951008 2299028 2058658 2221797 2399697 2896488 2038288 3078557 2769240 2390676 2240285 2696256 3049723 2105902 7006110 2201563 2148265 9417417 2572889 5637227 6873495 1834385 2037496 2238122 2298243 2306392 2562391 2525739 2542281 3540 10542113 1424088 1538610 1455810 1785817 1628532 2522726 2341806 Inosine-4TMS 9876967 10481628 9945505 14888984 9491599 13709735 8919768 7516170 14728345 8895566 11634264 14513031 12751890 9963646 8972204 10989209 14368158 13843803 11449198 9257859 12506084 9335216 3285935 16266836 13424164 6131398 14653736 1321773 4497117 8976203 9983613 10919389 12256938 11962018 12426968 12557571 11660662 643 8320298 9588030 7896918 8138166 8543175 7109727 9305092 7989955 Indol-3-acetic acid-TMS 11060 26809 19890 19969 25655 17579 53100 33525 30024 36238 43193 33984 14404 36496 36413 44309 6709 31505 4666 6266 14959 44189 45430 29870 8298 14365 16469 9914 10684 28164 25399 30644 31249 29149 30323 29884 29031 5986 33936 34889 7156 11890 37590 26563 19210 44002 Hypoxanthine-2TMS 7955796 10926969 8023369 10677435 10135800 13846394 8357921 7708334 10816475 6787363 8510574 9029509 10324007 8598098 6508945 6200163 8669654 9352980 10145180 9722693 7874654 5179659 10309 11918902 9706701 321942 10785827 6958 424548 7634847 8115450 9101027 9964710 9184248 10453142 10346183 9451388 579 1560460 5304188 7064868 4816264 7890192 7888363 7338903 6920946 Hypotaurine-3TMS 3546904 2921363 3290346 4100503 3997035 3811389 2003386 2223436 3283644 2855239 1365619 2071692 2681730 3072698 1889112 1690315 5049704 3078953 2116237 2745695 3832013 1359202 1731986 2569951 3669260 3303132 3339698 2693285 2979113 3827133 3892847 3386009 4115724 2718915 4289522 4187898 4058854 431619 4286742 2161566 3648913 4094461 2542377 2133788 2277269 2388180 Hydroxylamine-3TMS 4167827 3523083 4092913 4290184 3926541 3532023 3614010 3143571 2663291 3372026 3196286 2967558 3561077 2124379 2540569 1770075 3038913 2700212 2755119 2682138 2915918 1973409 1810328 2387253 2191636 1402344 2227129 1929452 1204309 5094920 4638988 4697765 4039115 3459616 2799326 2867131 2063337 215441 1262840 5602195 5663913 4328579 5536499 4561537 4725785 4274638 Homoserine-3TMS 7466 4621 3866 6944 4352 7207 5372 3279 6334 4488 3092 5403 8756 4304 3697 5521 6030 4021 4416 4112 9515 5435 6367 5578 8417 6285 5517 4909 4380 4232 3508 5241 4406 5612 6287 6755 5671 13 8181 2468 3793 7996 4600 3764 5989 3080 Homocystine-4TMS 172964 55507 286727 270159 95259 172017 202923 84603 53578 812037 108655 140097 304387 142240 211055 155950 433590 40855 128990 101672 58338 112134 285008 46164 48030 11444 106367 68350 12449 143302 186705 250332 219466 172901 193220 154948 106033 6153 48406 293989 147582 120203 41325 115236 301835 489641 Homocysteine-3TMS 66517 83599 80796 107553 78696 118522 67217 85146 111453 76003 79718 82615 108496 83746 74739 92260 89456 90776 105876 107180 120036 89553 92997 122211 101630 115234 140926 96037 78456 56883 68326 85084 84039 93895 83931 89358 68977 4459 58201 58816 59750 67480 118163 69146 59462 76962 Hippuric acid-TMS 14662250 12731100 15712358 24413808 16441924 22621988 13078435 14141961 6452693 9597269 6287282 12309117 13936518 15448563 8713677 8159995 14698456 12180253 18616328 16877038 16615837 8407389 7123889 9054110 15991823 18616704 15480129 10456092 24174202 15944108 14681678 14574750 15906556 14606866 15437243 16014423 15505664 883066 18951279 5551893 12595851 22066411 9620854 9680515 15922229 8625500 Hippuric acid-2TMS 471588 447397 257760 954000 685188 817159 616326 730956 232656 435394 263228 397355 682094 323996 345377 119880 216742 373587 477281 425241 381483 349305 1011 362394 309952 3890 456250 1044 8300 150018 288669 453024 447400 533806 640539 589305 502173 -37 8462 89192 116386 431706 178060 225889 160596 205549 Hexanoylglycine-2TMS 110 3 348 45 6 207 445 80 -2 18 422 50 72 48 466 -41 50 54 125 39 150 -39 12 520 8 237 358 -30 -22 287 -42 196 389 380 76 -5 -39 -4 174 97 -7 80 38 295 94 286 Guanosine-5TMS 487281 204835 194833 242699 284050 245263 204382 257320 191446 176572 533544 345493 389189 273974 186044 159009 596138 637900 328886 168477 186592 209050 49130 216617 247520 56141 265921 24316 37066 159058 288356 253487 352390 416827 298519 299116 253474 2599 106158 270677 261353 433895 560510 106210 215952 192462 Guanine-3TMS 36536 41186 35539 44066 38589 58510 37124 29275 81356 34000 36181 86071 41104 43237 36613 39670 41879 44612 41172 33592 34759 33244 3151 33800 45088 17699 50306 893 14807 27577 33033 37657 47510 38123 43047 47870 37973 -80 30511 27976 25316 47678 33072 31618 34569 32983 Glyoxylic acid-meto-TMS 1116947 364706 408313 663152 407758 566004 450306 355458 789906 536135 348341 420816 686275 512030 293775 426846 584845 444220 550516 359077 539864 423101 576800 540871 911564 718991 472925 561950 542208 466500 462321 501676 503763 455043 548271 596595 531440 148760 880189 413309 497464 699845 351346 338278 474291 378080 Glycyl-Glycine-4TMS 36739 34738 39688 44745 42521 52899 27730 33154 46650 41280 32464 31470 43308 27763 22939 27190 34485 46503 40397 28267 40632 22128 22543 51884 39714 33970 44596 21771 31497 35042 39763 43626 38716 36931 39556 45424 41875 594 17635 35507 30791 29503 40410 32169 29094 34263 Glycolic acid-2TMS 750764 735931 768145 1046351 791046 1202933 653714 753895 937778 615040 720904 692032 894084 958839 766884 806244 1001091 927362 987065 770401 1202423 779726 1056958 929246 820859 1365535 1045553 1139950 949635 743627 790566 936780 758294 956847 854403 996310 875527 344443 1331102 584166 671084 1020281 878062 565978 742250 753725 Glycine-3TMS 24713114 25184661 28193635 30750870 25439687 30447443 23966838 21944769 29063141 27724047 22765555 24979782 25976931 27222305 18175657 25568084 28966801 26141761 27479854 26774980 27483026 18461327 29645096 22873319 21294304 32581160 25093592 25025335 31208379 30329239 29506542 28522478 26355258 26512011 25213998 26551201 26830833 19084369 33080551 28116637 29992457 31006223 28760945 25915948 28593672 30229869 Glycine-2TMS 18579683 18771821 20303941 21624160 21943930 21718066 15933078 16767473 19821061 19635324 15225103 20673226 21254519 20933304 18993099 20691852 22681966 20324088 20775654 21502948 25424748 15480572 19047092 22442208 19512724 21323849 23448880 20509906 21749004 16072492 17009901 18983654 21468415 20845573 21228928 21712721 20680860 2938106 19340808 12941276 14007196 15840082 14826139 17559776 15844736 19083609 Glycerol-3TMS 4442041 3785363 3553968 3885951 4225508 4760359 4263801 4945179 5711242 4006275 5920270 5533424 4118365 4181147 4710780 4198530 5224302 6570041 5357926 4189738 3825460 3657061 7623261 5841115 4611353 5809125 4312810 5598263 4717300 4434555 4574512 4624068 4992506 5292287 5151141 5173138 4863560 1436938 8465387 4744654 3439248 4823521 7172018 3533132 4165933 4784412 Glycerol 3-phosphate-4TMS 19827246 23649462 21563099 23274677 22801890 25474716 22105945 22371903 26225999 22369167 22163756 23813429 22206948 25646996 23550914 25048735 22921469 22117213 21323313 21994977 23124757 21638363 22080353 22441025 21051230 23307583 23091195 21330085 21062187 20578884 22203599 22573787 24110722 23111333 24399629 24536842 24140438 3397819 23536740 19706550 17619628 31315578 19894855 18980172 24004860 22683533 Glycerol 2-phosphate-4TMS 284591 438839 303711 425872 424804 541691 363711 366004 576932 366003 372271 441871 410857 563816 450307 567284 421541 464647 419264 403999 501311 357004 1226529 471801 426450 1654434 467087 983312 942777 236825 273439 356001 455686 413431 550402 547146 556458 210588 1603313 247170 172939 1405780 238925 206122 384866 374731 Glyceric acid-3TMS 2183630 1559518 2278960 5179532 1677286 3207407 1005454 1737580 1373489 1060898 1708950 1573698 3590454 2565254 1366658 1943175 2758599 2576654 3653789 2031974 4157996 3186808 2784188 2029041 2551021 3808803 2480705 3456467 2398408 1759045 2021044 2405420 1657973 2230662 2038970 2652145 2000308 794952 3306543 1241797 1530501 2960823 1922709 1658598 1887866 1051710 Glyceraldehyde 3-phosphate-meto-3TMS(2) 6993 29102 23659 26484 34136 32035 27382 28956 62869 41322 16646 32121 15899 55543 38909 60498 13481 12051 15586 17515 14320 8652 16216 18002 9331 19246 15354 4932 12306 16343 18599 17293 26122 19132 30230 29079 25418 118 28463 16436 11889 5934 11627 18597 34679 45192 Glyceraldehyde 3-phosphate-meto-3TMS(1) 334 3193 2787 2707 3685 4391 3489 3376 7404 5614 2050 2828 2019 6226 3877 6463 1489 1404 1643 1575 1036 800 2526 1382 1060 1418 2512 583 1429 1315 2269 2006 2591 2090 3329 3215 2584 34 3100 1208 1190 760 1230 1698 3532 4411 Glutathione-nTMS 351687 613288 710169 426987 333025 1050004 511598 349785 836441 467007 441900 354419 175791 730421 297717 546231 108038 144871 273472 181365 121885 191503 15314 101848 190764 60090 134125 4202 37500 773917 633643 375963 436295 314030 352379 320042 452249 2309 128315 416589 489228 573080 411160 305608 1985096 821647 Glutaric acid-2TMS 60622 82718 87359 93028 74965 108301 711292 93719 153493 77308 75216 72047 95405 94778 53903 77834 117413 88461 97654 75021 76630 70147 79983 122752 87753 73040 99098 95049 117434 103803 104478 116979 119429 121644 127358 134611 120826 33640 149918 49186 75379 146482 76268 109101 341423 114226 Glutamine-4TMS 697702 654279 229231 394003 843992 427736 523745 562466 398504 584310 455373 543731 1127553 399898 633247 202516 352501 449164 301193 358583 933696 630547 75918 661295 250502 84154 453795 91106 77458 159358 247015 539339 467349 687635 648357 713215 503359 23423 86741 130549 107980 369527 278034 413561 167477 309569 Glutamine-3TMS 6356866 7572728 6843336 8505876 7918740 8607031 4272444 4744463 6187274 4375570 3928453 6287062 10383157 5773423 5243228 3680707 7897907 5325127 3716822 3540279 13488305 4141340 486084 5370434 3919946 1115651 6161350 693893 1017023 3907281 4867496 6807002 8058802 7373276 7122863 7200772 6152188 366 343055 2511477 5174284 6636368 5965741 4537668 6441909 5354742 Glutamic acid-3TMS 25542682 27190843 26167791 28598441 27930248 28628326 26261311 25441581 27901639 27653338 25258878 27034318 28024325 27960312 26627999 26582188 28798566 26946337 27388095 26276758 27943282 25257953 26411879 26658558 26122888 27312282 27618276 25941027 27440640 26089339 26532675 26969295 27642117 26870828 27779051 27993749 27965096 6044742 28272101 25229333 25352476 27169760 25417120 25047871 27185653 27565830 Glutamic acid 5-methylester-2TMS 234744 5970377 5820667 3199011 8673464 8421264 5498670 2686565 8250838 7094999 3319501 7197418 1294142 5457352 8184823 9141259 7270289 9761425 6322293 6579163 5053571 247141 958088 5470658 946361 8032695 7376766 4496455 6717462 5333772 5377209 5749683 6331439 5869079 6613764 6624021 6224975 144630 7059635 2769904 4251057 6306478 9822207 2148382 5302068 8108565 Glucuronic acid-meto-5TMS(2) 709101 541416 573679 827496 416564 571188 1482193 681284 442641 706096 913353 743067 706270 806478 607443 1126156 370810 437386 257292 258992 345871 896290 402719 374370 338311 381438 515181 185897 249625 533404 563866 579287 698240 572841 620739 621609 558083 50789 458300 910823 311411 620574 619740 312499 505389 888989 Glucuronic acid-meto-5TMS(1) 3446018 1777118 2359423 3838048 1431476 2470949 4724590 1856438 1318735 1635847 2810818 2326064 3226782 2422447 1809112 3880086 1728528 1006816 1256666 1197093 1244271 1987647 2106873 959170 1581815 1950496 2216828 962913 1241901 1938808 2029385 1983128 2552044 1938871 2201470 2172810 1937693 287698 1840941 3470171 1419565 3765250 1637011 648691 2057626 2202996 Glucose-meto-5TMS(2) 27162697 32767890 29725953 30082274 31550382 29786710 36265767 34445385 33258553 35145709 35412120 34056947 28647843 34585731 34547586 35409221 25075441 34039796 21721773 24894360 29671158 34207643 34230733 33257628 24426753 26695695 29155847 24505720 24375252 32012548 32477347 32597588 33138921 32233680 33168761 33402976 32918514 23123203 32501499 34179097 25058403 26119280 34447550 32256070 30035830 36028268 Glucose-meto-5TMS(1) 36389071 41436381 38594576 38101460 39811560 38606031 47811482 44596891 42581394 44662530 45565557 43722294 37195340 44957652 43613536 46718107 34113324 42829161 32079838 34141422 38477239 44055720 44982027 41873902 33990353 36009607 37780018 34830272 34549693 40724153 40150476 41499588 42279152 41307680 42337821 42133804 41858615 33382960 42749997 43762641 35120055 36058361 44313539 41294222 39582359 46782294 Glucose 6-phosphate-meto-6TMS(1) 53640 122676 116410 98365 125720 100165 235069 153067 258537 261846 178537 138990 74181 224294 213576 206164 90957 150311 57525 73565 101350 125031 29126 95492 37567 38798 74049 3809 51373 80458 107933 123730 143204 128062 146616 143480 126932 34 121573 93412 57361 86524 137196 108995 104515 245641 Glucosamine-5TMS(1) 437946 1074284 669132 654371 889111 651370 2145363 1576165 1207907 1652103 1700822 1425873 523437 1589122 1390456 1848904 308964 1385509 213621 320162 659354 1649379 1638335 1151558 271460 447893 586406 287785 298864 945908 954917 1079486 1193480 1090545 1179475 1189935 1103563 256101 1329718 1429382 309497 412534 1460905 983139 708472 1914385 Gluconic acid-6TMS 54119 99735 81487 79147 90065 124396 184762 124675 165445 163924 175010 205748 79303 162916 192911 205955 60814 183028 41761 53632 105427 237201 87097 136504 51557 35176 97183 20936 21753 118553 140363 156322 127457 146747 139043 158482 140105 11168 90047 139749 49524 76406 192153 102191 118894 185512 Glucaric acid-6TMS 26528 109208 79336 38062 42383 54699 204183 41885 46013 76433 136126 148130 79695 134781 155661 447388 60941 20125 109383 110639 23592 83612 78419 15693 49078 55729 121069 31921 80816 90380 95660 102720 114329 105419 119557 116966 106707 14222 77632 112968 49121 59692 53656 8362 398576 96546 Galacturonic acid-meto-5TMS(2) 1209627 941976 1235248 1463229 964768 1900262 1809041 1104657 1170168 932992 1355797 1484883 1084928 1187742 1059269 1473634 889714 813177 770573 889177 951665 1158428 496694 1011884 912070 557856 1570527 335413 374991 1047084 1141667 1195794 1257878 1243313 1269274 1304854 1223718 96665 510151 1234521 644110 1251436 849554 528911 1176717 982380 Galactitol-6TMS 3019751 7191876 4291365 4287758 6854576 7561867 15869170 11522222 10346837 10276701 15060350 15465152 3471289 9351665 13221782 13845024 2799852 11277049 2716405 3792966 4294896 11202762 15791334 10451668 2711266 3072650 5053168 4256554 3375473 11626120 11909660 12800467 13872204 13148345 14153004 14433728 13373212 2792626 15301453 11786748 3259236 32262895 9163267 9419606 7424298 14714528 Fumaric acid-2TMS 2359416 4148983 2362823 3486590 3255777 4316944 7788444 3421987 4244988 3492433 5362883 7349050 3500393 4603429 3505619 4617927 4035330 2921476 2765743 1799906 2585479 4302453 4188221 4419828 3300389 3501684 4291561 3328629 4164923 3299359 3422195 3718826 4168881 3952849 4185830 4278321 4131403 991395 4576222 4366705 2308492 2227096 2874839 2044479 4346215 5187631 Fucose-meto-4TMS(2) 49886 39295 33985 56738 42980 69961 33552 35644 38517 24446 35982 26697 36063 39291 27207 29608 33081 39326 35548 31702 38723 20089 20120 39526 43624 46230 53818 38846 44206 35965 33818 32971 38351 40259 38097 45218 39135 8665 34793 28212 27538 40542 22730 23534 43294 30247 Fucose-meto-4TMS(1) 151451 119089 116489 194972 142433 237920 109441 114444 110966 59828 107678 89907 129026 101972 66404 103821 122813 118204 114500 135934 134381 71967 114164 127920 153042 194297 172840 130987 138738 111615 113774 115637 127138 128306 137862 130185 124125 28820 154219 86293 92593 134063 85726 79395 119588 113159 Fructose-meto-5TMS(1) 489471 948148 502613 731790 765035 580512 2468543 1533099 1681538 1960803 2429558 2340593 515784 1715910 2090329 2630054 408591 1842381 360426 333354 518505 2366397 2192445 1532652 377519 324333 485972 326631 274787 991270 1030246 1180698 1333198 1240695 1397159 1431962 1274571 255301 1432717 2362302 329310 610456 1251538 1182766 905460 2308220 Fructose 1-phosphate-meto-6TMS(2) 69179 167124 136728 163718 186913 183808 270533 307564 367454 255145 309093 433535 101021 299773 348349 351429 97984 213106 90281 116202 135734 112242 83861 248355 88805 64388 148593 7718 67277 139844 176780 215639 233552 188408 228175 240331 192634 172 140634 279352 73206 48999 95800 183961 247762 382324 Ethylmalonic acid-2TMS 42550 40397 43075 69807 52048 79079 18158 38959 40803 12826 14334 17281 34023 26921 10329 34511 37921 29476 33240 25532 81879 13151 17353 22842 63650 114898 55444 58085 51127 33936 38194 38266 41702 37101 39378 40992 38089 10680 52819 11982 33899 29588 30022 12071 31143 16495 Elaidic acid-TMS 1054196 1570571 1080010 1508100 1352428 1701796 1646120 1476441 1914148 1344937 1535864 1529538 1626487 1597571 1469698 1567035 1185759 1597245 1250326 1486254 1794427 1481236 713437 1542383 1271542 779182 1430507 650979 579473 883740 1080872 1268335 1514168 1396551 1442615 1662641 1480778 1012667 763667 902728 707650 924151 924005 898075 1318897 1237554 Eicosapentaenoic acid-TMS 23152955 25677798 24606830 27464839 25599540 28438487 23409582 24446839 26710515 24449435 22754685 23371214 25595273 26600971 23051593 24852315 25832251 24898825 25237651 26794180 27519083 23970232 21451846 26004803 24673179 23064290 26606464 22087704 20522988 19375865 22368298 24868615 25932343 25171643 25815768 26730719 25695283 4801787 22286914 18853288 18981528 20546117 20142594 20013294 23300677 22542621 Dopamine-4TMS 969150 923100 1991832 1833952 1055756 1579384 975082 583236 1193689 1073799 648096 848686 1164920 1433161 540774 1411772 1988004 808048 1358733 1431507 2167838 859476 1481447 789962 1003505 1921804 1483550 1148904 2065416 1418286 1361460 1251744 1302941 1101142 1068653 1091680 1090124 -162 2301510 1137819 1501940 1522837 1229514 985106 1579169 1276940 Dopamine-3TMS 206444 233250 263081 293771 199762 392904 131674 154564 251681 159005 135993 114452 255806 132227 76701 113557 200957 141343 191095 207285 176698 83956 224219 167866 192679 286541 195067 200146 277057 217276 230468 218573 225740 193176 218883 195039 189106 5942 192962 165761 245049 172184 216959 155220 266341 250738 Dopa-4TMS 22078 25048 23792 26265 26902 27105 18305 14889 21299 19088 17009 20295 20354 22958 24684 21147 23729 14209 20644 26428 30228 15297 25004 20649 18733 31003 21699 22971 27098 20770 21093 21406 24871 22076 23439 23494 23176 6550 30822 15348 22001 28117 17272 15448 21018 21916 Docosapentaenoic acid-TMS 15813 24767 19577 32199 17148 22496 18296 14036 25009 15865 24289 27117 23531 22906 18716 23228 20863 26978 21612 16204 23212 25264 7237 29772 27443 13000 29151 927 5070 19119 20951 22197 25901 30618 20619 27577 21008 5568 14910 19740 15492 12935 14973 18574 17225 15157 Docosahexaenoic acid-TMS 238309 338050 310563 404339 302064 445202 512723 327248 491595 367082 504250 473500 406868 374562 365426 581309 322212 360433 291184 331869 366820 422575 257160 376195 319143 258277 359038 160623 148211 201102 285138 341263 384184 377329 425378 437292 418670 30910 262146 244201 147859 189412 177983 203903 426036 424892 Dimethylglycine-TMS 1162610 449280 485102 772751 480555 721132 621685 448045 1121511 724949 455559 556220 773572 622256 364198 531500 693680 530436 636758 455878 619571 540421 642352 691826 988436 855378 573538 616799 607395 574140 598944 632161 626768 564124 650699 720667 640797 139627 1057511 518329 605046 794714 435829 415454 605114 493901 Dihydroxyacetone-meto-2TMS 11280 4371 3929 6595 7979 6195 3805 5246 7729 11916 12585 8456 7584 8559 10408 5201 7981 11066 4041 3642 5816 4927 10134 7930 4976 5332 2878 4103 3042 6455 7711 5208 7276 10528 7731 6253 5962 1692 10401 13382 4916 3439 13160 6282 6461 9791 Dihydroxyacetone phosphate-meto-3TMS(2) 11038235 17587940 13624205 16559503 16344211 19834609 14982849 14969019 21014677 14930123 14917889 17903551 15580809 20092971 17096404 19533335 16190417 15300725 13362757 14657712 17043460 14158323 14847801 15718140 13023016 17508541 16148392 12552555 13763164 11823241 14395942 15631891 18217975 16807996 18544577 18710477 18382089 1531201 17959807 10729530 8448118 27194453 10607963 9693248 17919279 15965849 Dihydrouracil-2TMS 83518 94787 162066 61547 201983 85101 64575 83628 87583 155169 69945 80456 101621 138388 125388 44296 226306 134810 137046 162977 159925 66470 41770 126242 42686 28720 105534 35459 97571 112625 114447 119583 124784 122660 123247 114572 116275 3146 64187 69181 160464 142828 87609 114681 55435 167809 Decanoic acid-TMS 265762 260245 254925 296068 275485 284083 229117 231992 307389 275285 240138 242690 289344 249749 306102 262883 276932 272338 293953 251324 339209 291305 341129 268813 290870 301756 244187 316074 179920 235444 239831 245581 282970 279440 291382 316661 236746 86973 384834 279175 234029 259062 301313 228139 257889 300070 Cytosine-2TMS 67451 63183 93842 92261 55439 94452 48404 55602 79488 89867 46893 43164 87480 103251 35000 58409 74107 71526 91144 108986 72973 48731 106192 53786 65896 168750 140141 141652 185125 114767 82195 78232 76930 79822 79062 83810 90561 4422 198440 83906 84056 114453 76221 54794 65749 78053 Cystine-4TMS 1789566 2195984 2383716 3847036 3066096 3223918 1276070 1709034 2160470 3947138 1694267 4499601 3386474 3982239 3098469 3321492 5289637 3131533 2439213 2573501 4540279 1314502 413167 3421128 2451020 143326 4911912 480853 76338 1744377 2138145 2865026 3501787 2862004 3528733 3739554 3253283 155 37727 2283404 1719805 1532392 1216135 1574396 1194248 3541113 Cysteine-3TMS 22800701 23391127 23787094 25488174 24799078 25232968 21594151 23449562 22484134 24665820 21829541 23459350 23962493 24136638 22274588 24141076 22881192 22315564 23113105 23017360 24262591 21050468 19915021 21774493 22233334 22509935 22761676 17796031 19231474 22775823 23494400 23317638 24939933 22961378 24818718 24341523 24014332 767813 21680637 22002243 20960985 22243363 20631112 21137674 20049664 24705459 Cystathionine-4TMS 26046 45198 47929 66522 61185 63673 11854 32979 54262 28210 8622 15392 58492 23531 12861 15360 38778 26677 31456 37756 62032 9177 1954 42576 19630 1575 52036 6189 1324 24666 33720 35968 45619 35323 42894 40686 39233 2 261 8389 30331 30282 44713 35893 14305 19058 Creatinine-3TMS 427769 609096 522403 1641263 574291 1192090 1114423 1684121 1839021 1314988 348294 262068 1817136 842063 250125 411890 562544 755858 349862 373552 681232 465497 185998 685836 613554 407194 701554 1095622 340467 583221 542604 658804 817067 771832 868585 857753 815456 120580 411998 235696 399487 359761 825961 760621 449404 605646 Citric acid-d4-4TMS 13412 30831 17902 25631 16372 24306 105355 36920 27915 23940 42194 29858 46295 25557 25199 31747 14406 14087 9752 7972 14691 48721 24923 12432 10996 20754 17874 21276 31178 26092 24420 25507 31747 26046 30573 30957 28556 5079 32326 25270 13458 22246 15599 11795 32149 50281 Citric acid-4TMS 742553 1788519 1023481 1576639 986765 1628960 6384955 2353162 1721024 1462742 2568939 1717280 2788588 1648926 1448640 1971755 905200 837687 714426 462243 976514 2609511 1569231 694415 603171 1344200 1114748 1109857 2119026 1476262 1437472 1614357 1775126 1645263 1825745 1841644 1746870 325765 1979015 1636703 765986 1321673 972145 827963 1962808 3169532 Citramalic acid-3TMS 45825 108452 120640 49741 134896 101537 548587 127243 166515 99411 179881 149654 212111 221465 153040 663457 264498 79773 245865 379254 78511 117685 121270 54958 54156 70979 253656 87710 193963 168565 170811 178430 191891 199873 213544 208704 211629 43454 239069 264738 276349 220832 95244 30564 306064 213891 Catechol-2TMS 19906 24715 20253 24230 30069 36115 25341 25270 31984 27556 27201 24549 29677 30645 25532 34383 26238 23397 24767 31028 31690 28876 20884 25858 23894 41085 32148 22035 30100 16508 20337 23828 26090 25911 28135 30937 28071 5190 36404 14292 12356 20603 13075 13992 23603 21853 Caproic acid-TMS 1256808 1397492 801524 929945 870513 1021263 624079 967299 680386 816040 1106304 1166416 1565016 1197823 816493 844473 1048900 1096528 1591179 720264 1106367 1229215 1431732 1202583 1439970 2553404 823309 1425060 1110788 1059899 969952 1027510 1068343 1031150 1175880 1170417 1111703 356383 1610846 1050584 835185 1140720 927619 810833 1394670 946537 Cadaverine-3TMS 752122 675007 716588 908347 870478 861914 455986 511893 730339 672774 347326 490539 632650 703834 447481 415331 1087811 666097 490482 607711 851825 330183 447037 574157 777591 790985 745773 635896 701135 839685 821606 736012 880912 639472 924989 901262 871895 98929 951567 497131 781127 890279 575781 488156 556188 575189 Benzoic acid-TMS 661932 582331 644411 1487279 643893 1033121 482102 631506 754392 530438 435250 521550 799214 708423 585223 559424 667203 584183 855685 865063 789568 549304 1009311 740405 750812 1049793 648140 1090740 1002785 904940 717692 768746 737889 676013 673733 851935 704888 570857 1131994 595531 666199 859054 640974 666773 632194 577000 Azelaic acid-2TMS 17416 26520 9643 16407 15719 10414 18994 16336 14672 11913 18788 15465 14069 18778 16380 14971 13407 16231 18414 14212 12578 17673 22235 20550 19939 18600 17182 19232 14332 12723 10129 13900 16315 11873 14509 18698 13659 5888 22014 11634 12911 12759 8680 11832 13105 16028 Aspartic acid-d3-3TMS 489528 715121 537305 874667 531685 791391 555037 678759 1207304 801655 531257 601995 691098 646715 500578 576199 643554 604857 572555 487031 718797 420488 484354 797522 510591 802096 659701 526268 488674 545633 552556 619299 673768 629450 677482 688824 669515 20930 765748 509577 440146 459368 490887 458938 605273 563923 Aspartic acid-3TMS 25826711 27743692 26326758 29016444 25897963 28261579 26491811 27394632 30956231 28082511 25800251 26825084 27466192 26991549 25703759 26381747 27532544 26592638 26603979 25730747 28074657 24318442 25528356 27957261 25937488 28123128 27211307 25848986 25254574 26083165 26444751 26618496 27389966 27257243 27423559 27356620 27057100 2655579 27652580 26291094 24732788 25308674 25655226 24733665 26608568 26342993 Asparagine-3TMS 477649 840108 373245 809886 764041 873818 865277 785330 1163593 912883 649688 599865 904700 518804 365984 394562 382380 472409 422849 422632 482144 474775 329694 744432 473718 486176 557403 378436 199455 627445 646981 745676 775994 645717 693102 671439 553975 730 124755 450589 366757 396467 748018 593547 474633 767135 Ascorbic acid-4TMS 49229 151998 82184 82258 107154 75966 396037 235703 165667 252011 257693 201939 65676 251171 201775 297856 33310 181673 20930 41462 84581 247698 124804 140527 32894 30820 70192 13008 24783 122446 137617 146095 164889 146187 149637 159115 140786 1516 100377 208771 38226 50570 221982 145099 93371 319714 Arginine-3TMS 839091 1016156 999483 1707993 1109892 1518427 1253305 986853 1262013 1212690 1070421 1253701 1525745 1169806 918640 1219046 1074238 859187 991262 967910 1291298 974492 1316666 1178579 1222842 1008793 1262705 1097985 934233 1023666 941896 1029862 1217652 1176079 1330993 1296993 1284384 92124 837532 718582 720062 760039 865130 643286 993478 978631 Arachidonic acid-TMS 23707531 26447967 25300846 28387442 26468210 29350141 24016371 25112204 27552419 25122628 23244247 24014352 26605922 27489871 23696111 25391591 26529550 25529567 26143368 27770331 28624179 24720669 22275071 26832809 25300234 23827078 27430229 22985381 21276971 19725424 22940328 25521016 26529607 25876729 26557069 27492866 26513204 5042798 23082040 19280891 19371949 21047634 20609918 20519969 23821461 23112490 Arabitol-5TMS 95385 72143 78806 86266 106375 116162 150010 69157 57676 68027 94313 92030 95556 69876 92936 141431 97175 53711 94330 95733 92581 124623 137471 61580 90271 90274 129020 78883 115500 86467 85951 95171 106841 99008 106898 103785 100166 24899 113072 88369 79139 104441 71192 42081 183562 94175 Arabinose-meto-4TMS 172336 140356 116760 198669 134631 189512 250252 186581 128483 193481 249877 207919 148387 158217 239485 266030 109053 181473 86773 79470 166788 278965 248639 155709 132973 106446 156057 90977 107528 169722 162905 199488 172106 172500 204896 214121 185946 30403 170598 324408 109093 168494 209908 153221 144788 301853 alpha-Glucose 1,6-bisphosphate-7TMS 104230 132927 108556 134716 125949 150658 142600 127087 174039 151637 124375 122273 130890 150815 148270 153522 120991 125680 105597 140153 157373 182716 87952 156987 119414 89914 146078 65100 75014 94394 97848 116549 137589 144334 145005 150496 133063 -613 88809 77123 53438 53972 73938 87143 115471 123475 Allantoin-4TMS 105702 106932 74952 151247 94539 177568 138007 111020 68900 72853 73759 86200 106493 64038 79765 57686 39554 71978 45499 50335 77741 62535 41944 70848 59919 79146 110153 54198 62542 80997 89189 103872 98011 99477 100558 93340 94684 4614 25596 74110 50253 113292 95181 53172 45615 134726 Adipic acid-2TMS 27250 29760 32633 40571 38609 56573 61051 41663 93314 42372 34520 32591 31935 39150 41516 34721 40656 55171 34994 24871 34056 33099 31240 47950 32585 46162 25948 29004 26702 34519 36626 33745 39021 38331 39159 40536 39650 8921 57651 34122 34647 29221 33641 38364 30776 41989 Adenosine-4TMS 22527149 9955978 10332807 13364377 15241336 10819304 14109662 13163032 11964806 11650895 22644082 14523209 19593593 16897754 9487630 7688720 24643351 24209531 13873795 7691649 9531605 12977429 12477434 11468246 9315108 9524193 11921691 12129092 7281028 11323641 17632727 13696592 18600074 21556495 15444762 15685363 12267424 1947114 18974917 17592542 17657529 22637707 25843042 6023222 15414255 11760083 Adenosine monophosphate-5TMS 381338 580255 645913 735776 531302 571097 588983 268464 646244 687160 309701 366287 423848 432665 277471 360958 402209 252298 219401 185991 301784 207018 161 151702 136958 67898 226852 37 46213 308976 581185 676387 602546 445774 413469 295202 275309 47 59401 440951 298755 537451 354992 437306 821368 775739 Adenine-2TMS 622519 705749 705112 981534 725280 880943 642598 556348 1259817 843673 505721 742706 775330 919510 660784 900881 766262 801696 692033 692674 845840 724695 74658 760175 571946 242028 674692 17331 244288 578460 637951 696490 820643 721898 789627 816286 756005 4505 494054 472224 515638 610459 702046 530876 706411 789748 Aconitic acid-3TMS 18934 24642 39548 33807 34316 47396 50695 22678 43878 14938 25353 15537 54998 24252 12297 37599 48462 29296 52533 76729 46511 23828 18597 20658 24668 32980 56094 28506 46932 29728 32438 34432 35635 33814 38429 35864 37087 7989 46779 24014 52116 54820 18070 11303 35760 27779 Acetylglycine-2TMS 1866015 2355988 2115261 2387247 2524240 3127162 1385949 1437216 3171918 1599501 1293002 1507655 2081008 1558364 1416021 2138561 2892004 2234318 2089276 1981330 3295842 1169630 1530425 2747752 2187082 3194302 2300447 1736397 1995359 1850226 1888260 2023424 2307751 2141158 2353999 2357286 2217102 68910 2579952 1143445 1755432 2244703 2252501 2000150 1990727 2103660 Acetoacetic acid-meto-TMS 442212 382927 410135 385066 451691 362609 402695 335627 264395 355438 352022 334496 382030 274166 319849 166594 302420 288497 271920 270465 297004 187430 250024 264300 218483 177554 239858 274996 161037 456896 451398 485465 450725 399338 294827 304175 208458 31641 167798 522022 471428 395190 510801 482737 423566 393083 Acetoacetic acid-2TMS(2) 17239 21065 17451 20725 20167 22100 19505 19863 34706 26422 20528 21414 20537 22130 23324 24078 18720 24935 18034 20167 21014 21917 29468 25294 21868 29887 21754 21754 22483 22657 19366 18784 21341 21262 23765 24440 22322 8939 34004 19806 17567 20558 18983 18338 20868 20923 Acetoacetic acid-2TMS(1) 10720 10274 10286 13350 14154 14696 13872 11815 23982 19325 15034 18019 11855 12906 15710 14021 11310 14631 11487 12821 13443 12218 19244 18099 13740 17882 11965 12459 13812 12891 11301 12762 12295 15099 15466 16103 14573 4018 16918 15690 9243 11097 11367 11424 11829 12337 5'-Methylthioadenosine-3TMS 82081 94232 81011 110604 74196 98675 111394 70066 119586 119690 70715 67204 95879 101430 78918 42954 76513 91671 73986 64469 116736 84883 76046 82243 77723 82730 82614 34759 52624 65682 82061 94952 96038 103463 93179 114105 85533 19034 99627 63165 41259 89857 76167 63617 106152 103042 5'-Methylthioadenosine-2TMS 794367 1131306 889968 1331553 953541 1219979 1123611 912434 1392579 1421366 865788 889145 1039862 1244212 958554 585934 1028395 960419 809058 740829 1268276 1096622 970559 1044833 882707 1184970 880235 705974 715964 717704 1001262 1128158 1165490 1139698 1207538 1287935 1123377 99903 1385157 636024 629388 989708 1058566 773448 1243331 1080458 5-Oxoproline-2TMS 29780879 30045144 29684364 30436029 29834096 30985716 29523957 28839835 29675648 30351786 28678018 30008052 30819149 30317945 28923853 29965974 31347567 28978091 30021234 29691407 30562474 29491542 28070506 29499692 29909378 28730769 30298872 28666515 28228151 29715770 29361057 29498929 29732881 29750327 30333784 30061488 30067029 23975255 29479781 28537607 28508942 31310902 28616715 28042090 29660030 30169837 5-Methoxytryptamine-3TMS 21050 30563 30270 47136 29702 52778 34247 22434 38959 27404 27896 23319 23444 24837 20228 23182 21597 30209 18782 27086 35813 27132 12710 49355 38719 32064 36814 6505 13634 37955 30343 31472 40107 31959 29720 35807 32821 1821 36152 30050 24664 24044 21962 28354 45005 39824 5-Methoxytryptamine-2TMS 109682 84329 102798 158991 106764 222279 60244 78927 35560 85000 41298 57689 126470 85021 49238 34640 97191 95077 74290 145761 142518 45054 160583 26737 60266 151523 60133 83738 105779 139048 111763 123448 119018 96358 103568 108698 99034 16246 208681 40516 72774 101543 69271 87666 49611 101572 5-Aminovaleric acid-3TMS 70736 67391 131466 126984 66289 108806 230727 59080 77466 76038 65844 84769 90919 61157 54537 78288 114697 59781 55799 55260 82108 42520 141623 57745 79244 63063 83329 122981 127398 117204 92198 97408 99875 75743 73776 85243 79880 21146 164516 52742 99532 110740 90154 58368 179026 170539 4-Hydroxyproline-3TMS 14214071 17014432 18512028 20228577 18970060 21110948 9273685 16764164 22147026 12919299 8334598 9569830 18723610 15566995 7825657 11334925 20092301 16206608 17767661 18150356 21762202 7436229 9799654 18178849 14602355 19555753 19463778 17227972 19697545 15518812 15749937 16448010 17687437 17143055 17856006 18340068 17839329 1082307 19889195 7247507 17003257 17640941 15141077 14119050 14492469 21196382 4-Hydroxyphenylacetic acid-2TMS 26612 18771 23207 34637 19502 44023 34201 18670 20643 21272 39202 45095 28088 21593 26419 55180 26831 25695 21240 18404 21647 24868 61919 27241 38765 34477 30930 26548 22221 22843 26004 25732 27025 30037 29663 30654 29257 7698 34355 23062 14914 25377 15241 11479 24138 34225 4-Aminobutyric acid-3TMS 1298053 1390442 2223032 2406735 1944176 2575981 5667434 1159619 2192944 3160398 3398240 4862252 1869446 3695552 2689170 3087338 2873477 1564099 1945401 1715230 1575227 2546393 7040632 1792099 1020542 2017369 1642704 1494834 4469584 3675787 3347623 3214554 3075317 2775071 2697015 2812615 2649433 701712 5537326 5672977 2462239 2452492 3343739 1802366 6235715 8271870 3-Sulfinoalanine-3TMS 1301111 1563384 1572413 1996756 1608834 1587258 2042820 1157178 1263040 1417243 1115045 1245485 1717989 1767668 1082463 1220658 1315862 1073360 1002300 1098206 1299614 860275 1424920 1358976 1002259 1413473 1296216 1188442 1453874 1107046 1252606 1280663 1436960 1446154 1470396 1402990 1168011 30886 1426328 1653540 1148576 1643677 1298449 1437249 1999685 1638223 3-Phosphoglyceric acid-4TMS 36604 127249 82183 92487 72784 130103 100517 144129 177827 101027 122288 145963 85556 109558 87042 209512 62748 90573 78549 58369 89303 42789 15063 68555 46520 63208 84154 8113 55983 69169 77684 90030 102737 97316 112611 107287 103601 999 102122 69887 51540 69077 70126 50398 125791 101767 3-Phenyllactic acid-2TMS 4584 5538 32408 9793 7648 17532 80903 36393 21166 35486 57799 44673 44028 19865 15927 37485 32032 3437 25340 20098 4561 21220 82200 6633 9182 5444 29844 19880 14682 29177 23267 23158 37374 34509 32479 32749 24701 5956 30897 84269 10794 18676 9678 6256 39471 79110 3-Hydroxypropionic acid-2TMS 357266 390359 434135 538931 407296 456059 382623 415534 456208 338167 352970 350312 428066 446285 386807 385859 464976 504881 556578 425196 542298 400558 551129 516866 385690 530022 480862 494495 470005 423060 378728 431663 442850 491314 439491 475538 418606 151022 624973 346624 322454 520300 499481 339700 357561 345765 3-Hydroxyisovaleric acid-2TMS 710558 790735 679643 920458 776905 970654 1140103 647316 1719486 1820073 1318031 2039341 578223 990604 870234 1441774 591141 930114 684665 609559 896680 1032966 1249298 1158268 793360 1321498 665283 601679 687859 996801 870783 961757 1086730 1075184 1082235 1170812 1074831 246958 1393925 1576078 501393 514782 702321 652484 1413150 783467 3-Hydroxyisobutyric acid-2TMS 1321910 1824745 1388370 2291515 2461586 2059678 8709346 4065886 24463254 22984717 7346078 6629751 1664250 2936995 6793805 4500625 1271856 10813586 1286987 1205930 1695965 15349308 4823350 18123159 1770826 2113803 2129378 1740639 1780517 5906121 5734757 6275608 6865366 6565317 7087626 7322399 6747827 1962783 8584153 6532099 1107803 1231871 2918437 8338649 2213253 11376467 3-Hydroxyglutaric acid-3TMS 13322 16792 24186 21332 20064 27962 40640 14749 60488 25554 22127 26061 24980 30862 20207 25116 39934 25376 23672 15892 23866 23813 15916 31478 11198 13753 21246 10752 19165 22168 23970 22079 27822 24317 27933 26790 25177 4411 25267 28105 23603 22664 14435 13971 27125 30054 3-Hydroxyanthranilic acid-2TMS 13211 24585 20109 26981 22166 38047 21026 19613 36856 22576 21284 28066 22201 30418 24003 28207 20383 26056 21294 17798 24528 19393 20393 21377 16595 29439 23690 17398 20300 17147 23112 22314 28857 22663 25278 29095 26239 1459 25234 14025 11887 73088 14354 13288 25898 20501 3-Hydroxy-3-methylglutaric acid-3TMS 8360 10852 12734 19258 17008 15899 21847 15412 176036 43271 13471 13087 13717 14767 11555 13806 28360 39823 11301 14820 33271 20899 9710 64967 9379 16905 14403 9278 20680 21551 21649 24440 24142 22703 23150 25708 23489 3867 30860 14800 21160 15343 18648 30322 10131 20991 3-Aminopropanoic acid-3TMS 427244 556903 821973 1085014 667381 1103685 372884 412837 1080944 688717 344720 372371 669382 571694 258632 390011 790964 556319 644686 705360 722461 219481 671448 543573 336151 904361 512104 488478 1021114 837688 746926 712071 621031 564036 540599 606680 584286 156890 1399314 458038 721183 737846 901327 442217 713055 728813 3-Aminopropanoic acid-2TMS 1309965 1509380 1702877 1929610 2252532 2264011 1208129 1582151 2734777 1900916 1204934 1545630 2019359 1578676 1495807 1402849 2090274 1845560 1725140 2020743 2454766 1011618 1339658 2363877 1436499 1381983 2202781 1615385 1672820 1148231 1192493 1519051 1844588 1779484 1912052 1990380 1827847 1347 1282544 791435 787191 1018195 1157997 1117389 1187914 1185415 3-Aminoisobutyric acid-2TMS 16236 14277 20195 22053 21776 27545 13961 16505 42675 38118 20787 20083 20419 17396 20576 19925 28488 21021 17981 20432 24757 16806 14168 37674 13859 17167 22889 16684 17093 18589 17935 18243 22618 21606 23553 23802 22630 315 19198 9777 12100 13233 16088 15447 9970 11549 3-Aminoglutaric acid-3TMS 269583 338031 273424 376997 352973 434489 265376 254416 352210 342799 233242 322283 371677 373387 282964 286254 405009 303608 339309 278425 379769 227161 289273 294470 263594 343075 340673 270045 329155 271796 281319 309049 356024 331274 360934 348365 331406 23215 348882 216625 228829 299568 245183 228087 308520 352404 3-Aminoglutaric acid-2TMS 26695007 28500488 26987345 29626762 26622090 28852357 27526071 28166857 31403166 28719101 26536684 27463496 28219050 27872572 26418080 27073500 28257114 27292344 27393889 26536225 28816418 25335467 26293857 28787150 26663065 28634406 27949245 26688811 26018496 27027288 27420228 27324189 28227921 28042652 28130665 28133126 27726886 3054361 28274523 27324569 25630001 26127326 26633616 25590132 27367016 27089158 2,3-Bisphosphoglyceric acid-5TMS 6187144 7922552 6679782 7939672 7933343 9121512 8768727 7761658 10244674 9284167 7840639 7642803 8378063 9140549 8506862 9434679 7583314 7650885 6079285 8319032 9601877 9907008 5511040 10150007 7213683 5358020 8885859 4249191 4234338 5655483 5712106 7151069 8267402 8554618 9373614 9191633 8690454 44853 5256621 4589955 3197627 3223525 4480806 5535750 6851336 7470559 2-Phosphoglyceric acid -4TMS 1266 5735 4480 5522 4703 5835 5245 6680 10273 5387 5680 7596 3710 6560 3495 12688 4153 4873 2898 2660 4563 2698 871 4973 3044 3355 4543 155 2711 4484 4458 4254 6476 5866 3014 7049 7178 11 3419 2994 2182 3755 2982 2889 6812 5907 2-Methyl-3-hydroxybutyric acid-2TMS(2) 7003 9842 6929 11078 9519 8783 7667 7761 20988 11709 6161 6502 10694 12983 5437 7380 8210 11601 6683 6651 11113 10489 5218 20977 9479 9867 7315 9027 9217 7772 8459 9384 9306 9772 10466 10152 10420 2004 11326 6077 4836 5239 6062 9121 6223 6340 2-Methyl-3-hydroxybutyric acid-2TMS(1) 5237 10212 5637 9210 8277 11076 20484 10395 25841 12867 11523 12325 8996 13427 10263 9679 9485 9969 7018 7036 6192 15509 12994 25060 6007 7214 7524 9737 11611 10811 10225 11151 12026 10833 11877 13653 12220 2790 14741 13278 5045 10196 10635 8099 12123 18775 2-Ketoisocaproic acid-meto-TMS(2) 27402 15278 7120 17643 13463 23777 40633 9907 29595 18545 6615 23562 21217 26742 39355 27222 11209 17883 16882 28465 26667 36839 15901 39179 40884 12138 39053 17094 13513 11718 11146 13581 20032 18679 28232 35548 30449 375 6556 13061 6940 9503 8364 2916 13340 13867 2-Ketoglutaric acid-meto-2TMS 955 60107 39733 1845 42612 2153 9953 2370 27663 86999 66942 64547 33810 67199 1349 21048 2901 4486 49218 29584 3271 19021 43073 685 1983 6612 2487 59395 1456 59829 52384 48394 41315 850 51089 15405 291 1664 60750 2-Ketoadipic acid-meto-2TMS(2) 8984 25202 17675 16034 19370 16888 30336 24029 24621 25026 29612 23032 10105 25029 16259 25280 8465 30275 8892 11765 10778 9797 33908 17322 4090 11432 16091 12395 15407 16369 14796 20243 26156 22265 22519 24600 17415 11614 30158 19697 9250 8209 20114 12582 22346 28702 2-Ketoadipic acid-meto-2TMS(1) 1029535 1334219 1103269 1559990 1454241 1742641 1097312 1010174 1466856 1366922 943103 1289473 1476910 1535980 1160372 1199805 1630412 1213963 1367853 1134997 1487868 902780 1293741 1223850 1086031 1561935 1391849 1205276 1492187 1161040 1175097 1263282 1382520 1298691 1395340 1420135 1347527 108638 1537287 900020 977938 1275370 1035252 947757 1246008 1452160 2-Hydroxyisovaleric acid-2TMS 16937 24154 20549 30131 22363 31016 64968 24242 38140 46516 56054 44843 24868 32363 37883 35588 22971 19372 18583 27697 28404 47656 42923 28189 22025 22157 27194 16923 20653 26238 24635 28423 31178 33504 36658 35235 33532 3694 29469 43753 12878 16829 17079 18752 29047 37689 2-Hydroxyisobutyric acid-2TMS 142512 154638 130393 116391 227999 135912 93935 101820 67658 101016 77778 123827 126441 99672 85737 151984 114215 168162 103547 114636 223670 203347 146361 451279 224606 248761 128925 134424 162357 137496 132877 144460 157608 152067 159446 168886 156854 52232 208520 81526 87526 127546 245988 234983 116756 152382 2-Hydroxyglutaric acid-3TMS 468942 624384 926025 784850 859176 1097665 1363486 546484 645977 454124 561233 846285 648858 793437 541964 564316 1618051 486326 768289 500959 738783 635658 629080 472107 353239 496956 568985 438729 845128 642968 641511 693294 760003 720173 766834 779135 750434 162805 893898 652763 761813 742510 457345 334156 785891 869597 2-Hydroxybutyric acid-2TMS 25559 29687 17764 21124 35939 26327 199529 53096 210128 144967 86032 79961 17080 44430 99896 34694 13092 117623 29995 23816 54157 170679 85362 203432 20923 4887 17034 -4330 -3937 68688 66363 65181 77062 67347 70811 78753 70139 -8129 50094 120106 18145 45072 115328 149240 30169 102942 2-Deoxy-glucose-4TMS(2) 63589 1174481 200009 138418 253752 1338086 2054935 129742 4889006 2586982 407265 2668688 382932 382073 363521 493600 359015 264301 146469 195990 929115 7522901 420737 661111 147260 651420 420222 387453 529782 1707026 1645929 944090 972317 1146443 400467 497342 1307943 60191 633195 114476 150395 624117 203766 146696 331435 266457 2-Deoxy-glucose-4TMS(1) 200603 225015 162190 224603 257103 295013 243096 253556 294623 180423 212351 207892 264019 180641 192126 182450 204225 277565 233995 231592 264287 169179 212784 391316 269654 234914 263457 253332 213173 186503 185861 224203 250496 255583 291868 271192 257793 52527 272837 134800 159400 336262 211785 217249 206015 163730 2-Aminopimelic acid-3TMS 786427 1876841 1091446 1676501 1061585 1821648 6737701 2475039 1899616 1677367 2752815 1837026 2962541 1750607 1531968 2124552 975860 883895 765980 519135 1031691 2858067 1779305 742512 636807 1521258 1199218 1237197 2395441 1647248 1569246 1714505 1906005 1722649 1938135 1959397 1976117 347231 2233692 1771983 816238 1497135 1040168 875402 2148773 3415275 2-Aminooctanoic acid-TMS 5183 6978 7981 8747 8648 9259 3082 4566 8013 4644 4302 2766 7433 4387 3510 3673 9625 6052 6849 7006 11052 2407 2662 7279 6387 6721 9055 4988 7112 6066 5574 5731 6906 5932 6641 7609 6941 168 6066 2683 6142 7643 6477 5385 4166 3096 2-Aminoisobutyric acid-2TMS 275891 227471 374891 442857 553230 659087 385832 293198 688966 564015 175739 415170 491213 386407 526194 729127 607251 561515 368939 392691 486511 172960 404611 385223 239647 305923 534380 288592 366383 301676 242553 392607 419890 457522 471604 522860 463538 60160 336500 216039 161939 473478 160578 342819 298120 177536 2-Aminoethanol-3TMS 5488377 12335216 12259436 12820641 10372879 17795946 12772024 9638667 15441970 10976711 17052895 14128871 10924598 10777340 7344268 11568819 16929761 15931563 6402793 8160405 8557050 5016492 19319785 8494105 5421868 21194272 9746678 11649764 14600406 17800372 18674453 16078384 15572503 15824701 11172165 14121282 11816091 4078849 23713267 19523223 14972933 17875961 24118436 6558383 19054745 16356796 2-Aminoethanol-2TMS 545112 1173525 812497 771254 1240094 1343885 1277454 1205433 1359883 1001126 1886636 1780492 1201964 1124891 1464532 1323553 1629135 1817058 605906 883922 1084446 740658 1159751 1394216 758010 1136774 1500430 1421505 753012 709421 965322 1100785 1509818 1716657 1374428 1694782 1322086 21102 956496 803267 400978 799806 1350561 525132 1034582 843242 2-Aminobutyric acid-2TMS 197150 174596 148212 202682 319441 227436 86520 123589 665345 209804 53965 87454 134922 128463 145010 71400 329469 392622 200035 148107 830161 133400 87354 667416 73171 164425 122934 85892 195187 192726 185180 214040 237667 229318 239366 245789 226499 35019 246818 58381 133157 276518 198448 477258 88251 135676 2-Aminoadipic acid-3TMS 274142 441220 311789 542416 399730 533698 132095 361438 593878 178834 132392 113947 469453 232259 99617 121622 344941 298899 399380 301116 365054 113371 60685 341663 362960 288977 386026 243438 177520 255732 277901 302976 340517 320557 348902 335148 334565 2727 175315 83130 260298 251538 244969 256675 176334 644555 13C6-Sorbitol 2029862 2123109 2148837 2050809 2431868 2490719 2409190 2371064 2647784 2313231 2551347 2508441 2171486 2409831 2500024 2435831 2169977 2364063 2060365 1570952 2270179 2350159 2338755 2369074 2095202 2423643 2205766 2392994 1773738 2153450 2218426 2390691 2591319 2426478 2623493 2707911 2487082 534605 2907692 2437494 2051069 2890642 2253987 2048227 2101459 2176016 13C6-Leucine 637269 860423 788806 941946 862419 1088590 812617 779115 1118910 931273 846534 993271 870674 1028739 905025 1195780 945361 1014391 896402 995659 1057262 905003 741856 1044917 939751 952158 1037633 656554 727882 589208 654281 745732 892477 939409 979077 1062652 1030482 86672 964105 476388 456770 522994 583664 539109 830616 710117 13C5,15N1-Valine 6677817 6240726 6235944 6668923 7119566 7654956 6315764 5792701 6970570 6430497 6281280 6612826 7019527 6719630 6747049 6439751 7093918 6103721 7470223 6096693 7382588 5995605 6436086 6860524 7629432 8788939 7030030 8222380 6257950 6035653 5650605 6361502 7139323 6866109 7236020 7601739 6993202 728177 8528287 6642915 6164574 6483473 5919068 5414795 6305202 5309383 13C3-Alanine 1732891 2366519 1965570 2406850 2682799 3137097 1365802 1903183 2444591 1907708 1824695 1881922 2506922 2488635 1607782 2522404 2539715 2018647 2040077 2071510 3224540 1222528 2353754 2653812 1830497 2950753 2331654 2115539 2530252 1831729 1789650 2058593 2279944 2251216 2333618 2467955 2296614 316664 2835400 1010781 1359035 2120055 1997682 1480297 2511889 1751038 1,5-13C2-Citric acid 311773 744149 431202 652955 430054 711982 2647498 980259 738785 641603 1068990 719617 1179745 705352 598585 844593 391504 353145 299846 212062 409058 1077717 644575 286964 256026 564313 453078 446142 885526 642155 622778 676001 749603 665326 780486 759875 762064 130157 822778 692515 295932 591966 414050 336148 856132 1333645 1,2-13C2-Myristic acid 20123 25847 24617 26195 29763 29739 20993 26713 43983 21548 20897 18522 28370 26072 22653 23099 35132 30275 25399 32152 34631 24684 21161 33731 29661 28315 25162 24713 19046 21876 21717 25768 25594 26525 25974 27936 26043 5492 24871 15718 17232 21093 24436 21030 19269 23179 1-Hexadecanol-TMS 57234 60124 74672 72623 59968 84155 56932 86906 133177 43797 71282 61450 69566 78983 60975 58637 73180 97122 72835 75397 87895 66459 63826 96177 75709 66863 67733 61514 67055 89522 62629 67841 95507 104979 83327 79264 78885 27786 80344 78423 42837 84054 67514 58242 42117 60655 1,5-Anhydro-glucitol-4TMS 16209 15052 227692 194280 36720 134841 4199 2128 1691 3652 1771 1581 235103 2362 5005 5001 154086 866 88948 126472 133870 5681 4063 12543 46025 39145 280983 106039 129478 63827 58326 59998 67462 64065 70606 71640 63759 14058 75815 2772 82127 102887 17177 2920 8708 3599 Itaconic acid-2TMS 68102 109602 71071 101983 89549 128581 203214 93345 120499 92690 136300 179288 102941 121750 90586 120843 116495 80953 80957 55786 80211 115421 113209 114364 98197 123511 120627 103044 116791 95884 100564 97887 111078 107005 114420 114796 112957 24496 146029 112574 66857 67124 81940 56018 116785 131380 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Xylitol-5TMS Xanthosine-5TMS Xanthine-3TMS Valine-d8-2TMS Valine-2TMS Uridine-3TMS Uric acid-4TMS Urea-2TMS Uracil-2TMS Tyrosine-3TMS Tyramine-3TMS Tryptophan-3TMS Triethanolamine-3TMS Thymine-2TMS Threonine-3TMS Threonic acid-4TMS Threitol-4TMS Taurine-3TMS Taurine-13C2-3TMS Tartaric acid-4TMS Sucrose-8TMS Succinic acid-2TMS Stearic acid-TMS Spermine-6TMS Spermidine-5TMS Sorbitol-6TMS Serine-3TMS Sarcosine-d3-2TMS Ribose 5-phosphate-meto-5TMS(2) Ribose 5-phosphate-meto-5TMS(1) Ribonolactone-3TMS Ribitol-5TMS Pyruvic acid-oxime-2TMS Pyruvic acid-meto-TMS Pyridoxamine-3TMS Putrescine-4TMS Proline-2TMS Pimelic acid-2TMS Phosphoric acid-3TMS Phenylalanine-2TMS Pantothenic acid-3TMS Palmitoleic acid-TMS Palmitic acid-TMS Oxalic acid-2TMS Oxalic acid-13C2-2TMS Oxalacetic acid-3TMS Ornithine-4TMS Ornithine-3TMS Oleic acid-TMS Oleamide-TMS Octopamine-4TMS Octanoic acid-TMS O-Phosphoethanolamine-4TMS O-Phosphoethanolamine-3TMS O-Acetylserine-2TMS Nonanoic acid-TMS Nicotinic acid-TMS Niacinamide-TMS N-Butyrylglycine-TMS N-Butyrylglycine-2TMS N-Acetylserine-2TMS N-Acetylneuraminic acid-meto-7TMS (2) N-Acetylneuraminic acid-7TMS N-Acetylmannosamine-meto-4TMS(2) N-Acetylmannosamine-meto-4TMS(1) N-Acetylglutamine-3TMS N-Acetylgalactosamine-meto-5TMS N-Acetylgalactosamine-meto-4TMS (2) N-Acetylgalactosamine-meto-4TMS (1) N-Acetyl-Ornithine-4TMS N-Acetyl-L-alanine-TMS N-Acetyl-L-alanine-2TMS N-Acetyl-D-glucosamine-meto-5TMS N-Acetyl-D-glucosamine-meto-4TMS (1) Myristic acid-TMS Monostearin-2TMS Methylsuccinic acid-2TMS Methylmalonic acid-2TMS Methionine-2TMS Methionine sulfone-2TMS meso-Erythritol-4TMS Mesaconic acid-2TMS Menadione-meto (2) Menadione-meto (1) Margaric acid-TMS Mannitol-6TMS Malic acid-3TMS Malic acid-13C4-3TMS Maleic acid-2TMS Lysine-4TMS Lysine-3TMS Linoleic acid-TMS Leucine-2TMS Lauric acid-TMS Lathosterol-TMS Lactitol-9TMS Lactic acid-13C3-2TMS Kynurenine-d6-3TMS Isoleucine-2TMS Isocitric acid-4TMS Isobutyrylglycine-TMS Inositol-6TMS(2) Inositol phosphate-7TMS Inosine-4TMS Indol-3-acetic acid-TMS Hypoxanthine-2TMS Hypotaurine-3TMS Hydroxylamine-3TMS Homoserine-3TMS Homocystine-4TMS Homocysteine-3TMS Hippuric acid-TMS Hippuric acid-2TMS Hexanoylglycine-2TMS Guanosine-5TMS Guanine-3TMS Glyoxylic acid-meto-TMS Glycyl-Glycine-4TMS Glycolic acid-2TMS Glycine-3TMS Glycine-2TMS Glycerol-3TMS Glycerol 3-phosphate-4TMS Glycerol 2-phosphate-4TMS Glyceric acid-3TMS Glyceraldehyde 3-phosphate-meto-3TMS(2) Glyceraldehyde 3-phosphate-meto-3TMS(1) Glutathione-nTMS Glutaric acid-2TMS Glutamine-4TMS Glutamine-3TMS Glutamic acid-3TMS Glutamic acid 5-methylester-2TMS Glucuronic acid-meto-5TMS(2) Glucuronic acid-meto-5TMS(1) Glucose-meto-5TMS(2) Glucose-meto-5TMS(1) Glucose 6-phosphate-meto-6TMS(1) Glucosamine-5TMS(1) Gluconic acid-6TMS Glucaric acid-6TMS Galacturonic acid-meto-5TMS(2) Galactitol-6TMS Fumaric acid-2TMS Fucose-meto-4TMS(2) Fucose-meto-4TMS(1) Fructose-meto-5TMS(1) Fructose 1-phosphate-meto-6TMS(2) Ethylmalonic acid-2TMS Elaidic acid-TMS Eicosapentaenoic acid-TMS Dopamine-4TMS Dopamine-3TMS Dopa-4TMS Docosapentaenoic acid-TMS Docosahexaenoic acid-TMS Dimethylglycine-TMS Dihydroxyacetone-meto-2TMS Dihydroxyacetone phosphate-meto-3TMS(2) Dihydrouracil-2TMS Decanoic acid-TMS Cytosine-2TMS Cystine-4TMS Cysteine-3TMS Cystathionine-4TMS Creatinine-3TMS Citric acid-d4-4TMS Citric acid-4TMS Citramalic acid-3TMS Catechol-2TMS Caproic acid-TMS Cadaverine-3TMS Benzoic acid-TMS Azelaic acid-2TMS Aspartic acid-d3-3TMS Aspartic acid-3TMS Asparagine-3TMS Ascorbic acid-4TMS Arginine-3TMS Arachidonic acid-TMS Arabitol-5TMS Arabinose-meto-4TMS alpha-Glucose 1,6-bisphosphate-7TMS Allantoin-4TMS Adipic acid-2TMS Adenosine-4TMS Adenosine monophosphate-5TMS Adenine-2TMS Aconitic acid-3TMS Acetylglycine-2TMS Acetoacetic acid-meto-TMS Acetoacetic acid-2TMS(2) Acetoacetic acid-2TMS(1) 5'-Methylthioadenosine-3TMS 5'-Methylthioadenosine-2TMS 5-Oxoproline-2TMS 5-Methoxytryptamine-3TMS 5-Methoxytryptamine-2TMS 5-Aminovaleric acid-3TMS 4-Hydroxyproline-3TMS 4-Hydroxyphenylacetic acid-2TMS 4-Aminobutyric acid-3TMS 3-Sulfinoalanine-3TMS 3-Phosphoglyceric acid-4TMS 3-Phenyllactic acid-2TMS 3-Hydroxypropionic acid-2TMS 3-Hydroxyisovaleric acid-2TMS 3-Hydroxyisobutyric acid-2TMS 3-Hydroxyglutaric acid-3TMS 3-Hydroxyanthranilic acid-2TMS 3-Hydroxy-3-methylglutaric acid-3TMS 3-Aminopropanoic acid-3TMS 3-Aminopropanoic acid-2TMS 3-Aminoisobutyric acid-2TMS 3-Aminoglutaric acid-3TMS 3-Aminoglutaric acid-2TMS 2,3-Bisphosphoglyceric acid-5TMS 2-Phosphoglyceric acid -4TMS 2-Methyl-3-hydroxybutyric acid-2TMS(2) 2-Methyl-3-hydroxybutyric acid-2TMS(1) 2-Ketoisocaproic acid-meto-TMS(2) 2-Ketoglutaric acid-meto-2TMS 2-Ketoadipic acid-meto-2TMS(2) 2-Ketoadipic acid-meto-2TMS(1) 2-Hydroxyisovaleric acid-2TMS 2-Hydroxyisobutyric acid-2TMS 2-Hydroxyglutaric acid-3TMS 2-Hydroxybutyric acid-2TMS 2-Deoxy-glucose-4TMS(2) 2-Deoxy-glucose-4TMS(1) 2-Aminopimelic acid-3TMS 2-Aminooctanoic acid-TMS 2-Aminoisobutyric acid-2TMS 2-Aminoethanol-3TMS 2-Aminoethanol-2TMS 2-Aminobutyric acid-2TMS 2-Aminoadipic acid-3TMS 13C6-Sorbitol 13C6-Leucine 13C5,15N1-Valine 13C3-Alanine 1,5-13C2-Citric acid 1,2-13C2-Myristic acid 1-Hexadecanol-TMS 1,5-Anhydro-glucitol-4TMS Itaconic acid-2TMS METABOLITES_END #END