#METABOLOMICS WORKBENCH jadamec_20240619_151819 DATATRACK_ID:4942 STUDY_ID:ST003311 ANALYSIS_ID:AN005423 PROJECT_ID:PR002059 VERSION 1 CREATED_ON July 11, 2024, 5:01 pm #PROJECT PR:PROJECT_TITLE GCMS Metabolomics of the whole brain of a mouse model of epilepsy fed a diet of PR:PROJECT_TITLE milk exosomes replete with miRNA PR:PROJECT_SUMMARY This project examines the metabolic changes associated with seizures in a kainic PR:PROJECT_SUMMARY acid model of epilepsy in mice. Previously, mice fed a diet including milk PR:PROJECT_SUMMARY exosomes replete with miRNA showed lower seizure severity than mice that were PR:PROJECT_SUMMARY fed a diet that did not include the milk-exosome miRNAs. As a result we also PR:PROJECT_SUMMARY examined metabolic changes associated with this diet and its impact on seizure PR:PROJECT_SUMMARY occurrence and severity. PR:INSTITUTE University of Nebraska-Lincoln PR:LAST_NAME Alicia PR:FIRST_NAME Johnson PR:ADDRESS 433 Bolivar Street New Orleans, LA 70112 PR:EMAIL jadameclab@gmail.com PR:PHONE 5045681610 #STUDY ST:STUDY_TITLE Complementary Omics Analyses of The Brain Of A Kainic Acid Epilepsy Model Reveal ST:STUDY_TITLE Alterations In Purine And Energy Metabolism With Metabolic Implications for ST:STUDY_TITLE miRNA Cargos Within Milk-Exosomes ST:STUDY_SUMMARY Augmentations in energy and glucose metabolism have been widely implicated in ST:STUDY_SUMMARY epilepsy, a neurological disorder that manifests as seizures. Evaluating the ST:STUDY_SUMMARY metabolic underpinnings of epilepsy using systems approaches to identify ST:STUDY_SUMMARY potential treatment targets will especially benefit ~30% of patients that ST:STUDY_SUMMARY struggle with drug-resistant epilepsy. Recently, bovine milk-derived exosomes ST:STUDY_SUMMARY and their associated miRNA cargos were demonstrated to be bioavailable in the ST:STUDY_SUMMARY brain, improve spatial learning, and decrease seizure severity. Here, we ST:STUDY_SUMMARY assessed the metabolic changes associated with epilepsy and this exosome diet on ST:STUDY_SUMMARY brain tissue isolated from a kainic acid mouse model of epilepsy via ST:STUDY_SUMMARY metabolomics and proteomics. Mice fed either an RNA-sufficient exosome diet ST:STUDY_SUMMARY (ERS) or an RNA-insufficient exosome diet (ERD). After dietary interventions, ST:STUDY_SUMMARY mice were injected with kainic acid (KA+) or vehicle solution (KA-) (n=24; n=6 ST:STUDY_SUMMARY in each category). We show that central carbon, purine, and redox metabolism ST:STUDY_SUMMARY pathways were primarily affected by seizures in addition to relatively ST:STUDY_SUMMARY understudied pathways such as hexosamine and nicotinamide salvage. We also show ST:STUDY_SUMMARY that the interaction effects of dietary exosomes and their associated miRNAs ST:STUDY_SUMMARY were most prominent in the presence of seizure. Proteomics data revealed a ST:STUDY_SUMMARY correlation of proteins and metabolites related to glycolytic and energy ST:STUDY_SUMMARY production pathways, implicating flux. ST:INSTITUTE University of Nebraska-Lincoln ST:LAST_NAME Alicia ST:FIRST_NAME Johnson ST:ADDRESS 433 Bolivar Street New Orleans, LA 70112 ST:EMAIL jadameclab@gmail.com ST:PHONE (504) 568-1610 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 24 ST:STUDY_COMMENTS Raw metabolite values (with no processing) have been given. #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENDER Male and female #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 - ctrl_F1 Sample source:brain tissue | Diet:ERD | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=ctrl_F1.D SUBJECT_SAMPLE_FACTORS - ctrl_F2 Sample source:brain tissue | Diet:ERD | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=ctrl_F2.D SUBJECT_SAMPLE_FACTORS - ctrl_F3 Sample source:brain tissue | Diet:ERD | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=ctrl_F3.D SUBJECT_SAMPLE_FACTORS - ctrl_M1 Sample source:brain tissue | Diet:ERD | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=ctrl_M1.D SUBJECT_SAMPLE_FACTORS - ctrl_M2 Sample source:brain tissue | Diet:ERD | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=ctrl_M2.D SUBJECT_SAMPLE_FACTORS - ctrl_M3 Sample source:brain tissue | Diet:ERD | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=ctrl_M3.D SUBJECT_SAMPLE_FACTORS - plus_F1 Sample source:brain tissue | Diet:ERS | Treatment:Seizure RAW_FILE_NAME(Raw file name)=plus_F1.D SUBJECT_SAMPLE_FACTORS - plus_F2 Sample source:brain tissue | Diet:ERS | Treatment:Seizure RAW_FILE_NAME(Raw file name)=plus_F2.D SUBJECT_SAMPLE_FACTORS - plus_F3 Sample source:brain tissue | Diet:ERS | Treatment:Seizure RAW_FILE_NAME(Raw file name)=plus_F3.D SUBJECT_SAMPLE_FACTORS - plus_M1 Sample source:brain tissue | Diet:ERS | Treatment:Seizure RAW_FILE_NAME(Raw file name)=plus_M1.D SUBJECT_SAMPLE_FACTORS - plus_M2 Sample source:brain tissue | Diet:ERS | Treatment:Seizure RAW_FILE_NAME(Raw file name)=plus_M2.D SUBJECT_SAMPLE_FACTORS - plus_M3 Sample source:brain tissue | Diet:ERS | Treatment:Seizure RAW_FILE_NAME(Raw file name)=plus_M3.D SUBJECT_SAMPLE_FACTORS - Post QC2 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=Post QC2.D SUBJECT_SAMPLE_FACTORS - PostQC1 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=PostQC1.D SUBJECT_SAMPLE_FACTORS - PreQC1 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=PreQC1.D SUBJECT_SAMPLE_FACTORS - PreQC2 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=PreQC2.D SUBJECT_SAMPLE_FACTORS - QC1 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=QC1.D SUBJECT_SAMPLE_FACTORS - QC2 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=QC2.D SUBJECT_SAMPLE_FACTORS - QC3 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=QC3.D SUBJECT_SAMPLE_FACTORS - QC4 Sample source:pooled quality control | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=QC4.D SUBJECT_SAMPLE_FACTORS - sampleblk1 Sample source:blank | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=sampleblk1.D SUBJECT_SAMPLE_FACTORS - sampleblk2 Sample source:blank | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=sampleblk2.D SUBJECT_SAMPLE_FACTORS - sampleblk3 Sample source:blank | Diet:NA | Treatment:NA RAW_FILE_NAME(Raw file name)=sampleblk3.D SUBJECT_SAMPLE_FACTORS - XO-_KA+_F1 Sample source:brain tissue | Diet:ERD | Treatment:Seizure RAW_FILE_NAME(Raw file name)=XO-_KA+_F1.D SUBJECT_SAMPLE_FACTORS - XO-_KA+_F2 Sample source:brain tissue | Diet:ERD | Treatment:Seizure RAW_FILE_NAME(Raw file name)=XO-_KA+_F2.D SUBJECT_SAMPLE_FACTORS - XO-_KA+_F3 Sample source:brain tissue | Diet:ERD | Treatment:Seizure RAW_FILE_NAME(Raw file name)=XO-_KA+_F3.D SUBJECT_SAMPLE_FACTORS - XO-_KA+_M1 Sample source:brain tissue | Diet:ERD | Treatment:Seizure RAW_FILE_NAME(Raw file name)=XO-_KA+_M1.D SUBJECT_SAMPLE_FACTORS - XO-_KA+_M2 Sample source:brain tissue | Diet:ERD | Treatment:Seizure RAW_FILE_NAME(Raw file name)=XO-_KA+_M2.D SUBJECT_SAMPLE_FACTORS - XO-_KA+_M3 Sample source:brain tissue | Diet:ERD | Treatment:Seizure RAW_FILE_NAME(Raw file name)=XO-_KA+_M3.D SUBJECT_SAMPLE_FACTORS - XO+_KA-_F1 Sample source:brain tissue | Diet:ERS | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=XO+_KA-_F1.D SUBJECT_SAMPLE_FACTORS - XO+_KA-_F2 Sample source:brain tissue | Diet:ERS | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=XO+_KA-_F2.D SUBJECT_SAMPLE_FACTORS - XO+_KA-_F3 Sample source:brain tissue | Diet:ERS | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=XO+_KA-_F3.D SUBJECT_SAMPLE_FACTORS - XO+_KA-_M1 Sample source:brain tissue | Diet:ERS | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=XO+_KA-_M1.D SUBJECT_SAMPLE_FACTORS - XO+_KA-_M2 Sample source:brain tissue | Diet:ERS | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=XO+_KA-_M2.D SUBJECT_SAMPLE_FACTORS - XO+_KA-_M3 Sample source:brain tissue | Diet:ERS | Treatment:No Seizure RAW_FILE_NAME(Raw file name)=XO+_KA-_M3.D #COLLECTION CO:COLLECTION_SUMMARY Whole brain was harvested, ground using a mortar and pestle constantly cooled CO:COLLECTION_SUMMARY with liquid nitrogen and stored at -80°C until later extraction. CO:SAMPLE_TYPE Brain #TREATMENT TR:TREATMENT_SUMMARY Studies were done in female (n=3 per condition) and male (n=3 per condition) TR:TREATMENT_SUMMARY C57BL/6J mice. Mice aged 3 weeks were fed an exosome miRNA sufficient (ERS) or TR:TREATMENT_SUMMARY an exosome miRNA depleted diet (ERD) for 18 weeks. ERS and ERD diets fed to mice TR:TREATMENT_SUMMARY were isolated and prepared as previously described. this protocol has been TR:TREATMENT_SUMMARY deposited in the EV-Track database (EV-TRACK ID:EV210338, https://evtrack.org). TR:TREATMENT_SUMMARY To study seizure activity, mice were treated with 25 mg/kg of kainic acid via TR:TREATMENT_SUMMARY subcutaneous injection. Mice were scored for seizure severity two hours before TR:TREATMENT_SUMMARY they were euthanized. Mice were euthanized via transcardial perfusion (1). 1. TR:TREATMENT_SUMMARY Zhou, F., Ebea, P., Mutai, E., Wang, H., Sukreet, S., Navazesh, S., Dogan, H., TR:TREATMENT_SUMMARY Li, W., Cui, J., Ji, P., Ramirez, D. M. O., & Zempleni, J. (2022). Small TR:TREATMENT_SUMMARY Extracellular Vesicles in Milk Cross the Blood-Brain Barrier in Murine Cerebral TR:TREATMENT_SUMMARY Cortex Endothelial Cells and Promote Dendritic Complexity in the Hippocampus and TR:TREATMENT_SUMMARY Brain Function in C57BL/6J Mice. Frontiers in nutrition, 9, 838543. TR:TREATMENT_SUMMARY https://doi.org/10.3389/fnut.2022.838543 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Briefly, 500 µL of methanol, 30 µL of ribitol (0.2 mg/mL in water), and ~100 SP:SAMPLEPREP_SUMMARY µL of glass beads were added to 25 mg (±1 mg) of tissue. Tissues were SP:SAMPLEPREP_SUMMARY homogenized for 8 minutes at high speed (power setting of 9) in a bullet blender SP:SAMPLEPREP_SUMMARY (Next Advance, NY) at 4°C. After centrifugation at 14,000 xg for 10 minutes at SP:SAMPLEPREP_SUMMARY 4°C, 400 µL of this homogenate was transferred to a clean Eppendorf tube to be SP:SAMPLEPREP_SUMMARY heated at 70°C for 15 minutes. Following heating, samples were centrifuged for SP:SAMPLEPREP_SUMMARY 10 minutes at 18,400 xg and 350 µL of sample transferred to a clean Eppendorf SP:SAMPLEPREP_SUMMARY tube containing 350 µL of H2O and 175 µL of CHCl3. This was a final ratio of SP:SAMPLEPREP_SUMMARY 9:11:5 (MeOH:H2O:CHCl3). Samples were vortexed and then centrifuged for 30 SP:SAMPLEPREP_SUMMARY minutes at 1,500 xg to further separate phases. Six hundred microliters of the SP:SAMPLEPREP_SUMMARY top, aqueous layer was dried in a speed vacuum at room temperature and stored at SP:SAMPLEPREP_SUMMARY -80°C. For polar analysis via GC-MS, derivatization was done. Briefly, 40 µL SP:SAMPLEPREP_SUMMARY of methoxyaminhydrochloride (20 mg/ml in pyridine) was added to the dried sample SP:SAMPLEPREP_SUMMARY and incubated for 2 hours at 37ºC in a shaker. After, 70 µL of SP:SAMPLEPREP_SUMMARY N-methyl-N-trimethylsilyltrifluoroacetamide (MSTFA) mixture (1 mL MSTFA and 20 SP:SAMPLEPREP_SUMMARY µL of FAMEs standards) were added and incubated for 30 min at 37ºC in a SP:SAMPLEPREP_SUMMARY shaker. FAMES mixture was prepared in chloroform according to Kind et al (31) SP:SAMPLEPREP_SUMMARY 31. Kind, T., Wohlgemuth, G., Lee, D. Y., Lu, Y., Palazoglu, M., Shahbaz, S., & SP:SAMPLEPREP_SUMMARY Fiehn, O. (2009). FiehnLib: mass spectral and retention index libraries for SP:SAMPLEPREP_SUMMARY metabolomics based on quadrupole and time-of-flight gas chromatography/mass SP:SAMPLEPREP_SUMMARY spectrometry. Analytical chemistry, 81(24), 10038–10048. SP:SAMPLEPREP_SUMMARY https://doi.org/10.1021/ac9019522 SP:PROCESSING_STORAGE_CONDITIONS Described in summary SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_DERIVATIZATION For polar analysis via GC-MS, derivatization was done. Briefly, 40 µL of SP:SAMPLE_DERIVATIZATION methoxyaminhydrochloride (20 mg/ml in pyridine) was added to the dried sample SP:SAMPLE_DERIVATIZATION and incubated for 2 hours at 37ºC in a shaker. After, 70 µL of SP:SAMPLE_DERIVATIZATION N-methyl-N-trimethylsilyltrifluoroacetamide (MSTFA) mixture (1 mL MSTFA and 20 SP:SAMPLE_DERIVATIZATION µL of FAMEs standards) were added and incubated for 30 min at 37ºC in a shaker SP:SAMPLE_SPIKING each sample spiked with 30 microliters of 0.2 mg/mL (in water) ribitol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Analyses were done using a combined GC/MS instrument, 7200 GC-QTOF system CH:CHROMATOGRAPHY_SUMMARY (Agilent), with an HP-5MS UI column (30 m, 0.25 mm, and 0.25 mm; Agilent) and an CH:CHROMATOGRAPHY_SUMMARY in-house method of analysis for untargeted metabolomics. The settings included a CH:CHROMATOGRAPHY_SUMMARY starting temperature of 80 °C held for 2 min, increased at 15 °C per minute to CH:CHROMATOGRAPHY_SUMMARY 350 °C followed by a final hold for 6 min (total run time of 25 min). Ion CH:CHROMATOGRAPHY_SUMMARY source temperature was set to 250 °C, while the scanning mass range was set as CH:CHROMATOGRAPHY_SUMMARY 60 to 600 m/z. Samples were injected in random order to minimize bias. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7200 GC-QTOF CH:COLUMN_NAME Agilent HP5-MS (30m x 0.25mm, 0.25 um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT NA CH:FLOW_RATE NA CH:COLUMN_TEMPERATURE 80 - 350 CH:STRONG_WASH_SOLVENT_NAME 100% acetone #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 7200 QTOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The settings included a starting temperature of 80 °C held for 2 min, increased MS:MS_COMMENTS at 15 °C per minute to 350 °C followed by a final hold for 6 min (total run MS:MS_COMMENTS time of 25 min). Ion source temperature was set to 250 °C, while the scanning MS:MS_COMMENTS mass range was set as 60 to 600 m/z. Samples were injected in random order to MS:MS_COMMENTS minimize bias. For data processing, all raw data files were converted to .abf MS:MS_COMMENTS format using abfconverter. These files were imported into MS-DIAL v4.60 for MS:MS_COMMENTS pre-processing where the following parameters were used: Retention time range = MS:MS_COMMENTS 4-24 minutes, Mass range = 60-600 Da, Minimum peak height = 1000, Retention MS:MS_COMMENTS index tolerance (for identification based on FAMES index) = 3000, Retention time MS:MS_COMMENTS tolerance (for alignment) = 0.075 minutes. The Fiehn GCMS metabolite library was MS:MS_COMMENTS used for identification Peak heights were exported to Excel for post-processing. MS:MS_COMMENTS Metabolites that only had a quant mass of 147-149 or 70-79 were removed as these MS:MS_COMMENTS masses often represent derivatization products. Finally, signals from duplicate MS:MS_COMMENTS identified metabolites were summed as the same metabolite may have different MS:MS_COMMENTS derivatization forms but is not truly a different metabolite. NOTE: The GC and MS:MS_COMMENTS MS are a joined system. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak height MS_METABOLITE_DATA_START Samples ctrl_F1 ctrl_F2 ctrl_F3 ctrl_M1 ctrl_M2 ctrl_M3 plus_F1 plus_F2 plus_F3 plus_M1 plus_M2 plus_M3 Post QC2 PostQC1 PreQC1 PreQC2 QC1 QC2 QC3 QC4 sampleblk1 sampleblk2 sampleblk3 XO-_KA+_F1 XO-_KA+_F2 XO-_KA+_F3 XO-_KA+_M1 XO-_KA+_M2 XO-_KA+_M3 XO+_KA-_F1 XO+_KA-_F2 XO+_KA-_F3 XO+_KA-_M1 XO+_KA-_M2 XO+_KA-_M3 Factors Sample source:brain tissue | Diet:ERD | Treatment:No Seizure Sample source:brain tissue | Diet:ERD | Treatment:No Seizure Sample source:brain tissue | Diet:ERD | Treatment:No Seizure Sample source:brain tissue | Diet:ERD | Treatment:No Seizure Sample source:brain tissue | Diet:ERD | Treatment:No Seizure Sample source:brain tissue | Diet:ERD | Treatment:No Seizure Sample source:brain tissue | Diet:ERS | Treatment:Seizure Sample source:brain tissue | Diet:ERS | Treatment:Seizure Sample source:brain tissue | Diet:ERS | Treatment:Seizure Sample source:brain tissue | Diet:ERS | Treatment:Seizure Sample source:brain tissue | Diet:ERS | Treatment:Seizure Sample source:brain tissue | Diet:ERS | Treatment:Seizure Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:pooled quality control | Diet:NA | Treatment:NA Sample source:blank | Diet:NA | Treatment:NA Sample source:blank | Diet:NA | Treatment:NA Sample source:blank | Diet:NA | Treatment:NA Sample source:brain tissue | Diet:ERD | Treatment:Seizure Sample source:brain tissue | Diet:ERD | Treatment:Seizure Sample source:brain tissue | Diet:ERD | Treatment:Seizure Sample source:brain tissue | Diet:ERD | Treatment:Seizure Sample source:brain tissue | Diet:ERD | Treatment:Seizure Sample source:brain tissue | Diet:ERD | Treatment:Seizure Sample source:brain tissue | Diet:ERS | Treatment:No Seizure Sample source:brain tissue | Diet:ERS | Treatment:No Seizure Sample source:brain tissue | Diet:ERS | Treatment:No Seizure Sample source:brain tissue | Diet:ERS | Treatment:No Seizure Sample source:brain tissue | Diet:ERS | Treatment:No Seizure Sample source:brain tissue | Diet:ERS | Treatment:No Seizure 3-ETHOXY-2-TRIMETHYLSILOXYPROPENE 522475.7 530448.4 548295.1 551880.3 521454.6 529906.4 559658.4 498862.9 533144.1 540176.1 492312.7 550363.9 633450.1 639048.1 580769.7 582698.4 560352.3 596110.6 604881.7 620335 606979.3 594033.3 602439.4 644872.1 619333.4 551878 540165.1 503514.8 554125.4 548347 518305 642771.8 504131.7 639154.1 622139.8 Glycolic acid(1) 14802.73 15060.51 8510.582 691.0022 15900.27 14394.63 12894.93 12472.69 11588.73 645.4365 10855.66 9122.944 535.1453 508.8766 10429.01 10735.59 9416.969 681.728 805.2911 551.2008 2074.931 825.5162 2010.925 428.4278 700.4459 8477.638 673.8887 11828.06 10005.15 16882.7 914.0449 541.0005 12044.96 583.5007 607.5897 Glycolic acid(2) 685169.9 684850.8 681696.2 681810.8 684962.3 685664.5 685268.3 686714.5 680438.9 685350 678296.3 681521.6 685783.5 685097.1 682810.2 681264.3 678482.9 685798.6 685661.3 685344.9 136462.2 136242.1 132584.2 684270.9 682962.4 678662.1 685544.6 686428.8 682162.3 685071.9 685186.8 685030.6 684932.9 562569.4 685642.8 3-HEXANOL 680729.4 680273.9 677791.2 681525.9 680552.3 680475.6 675010.8 674357.6 680759.9 681288.4 681276.9 680761.4 680822.3 676332.1 676104.3 679218 674062.6 678480.8 680075.8 680552.5 19158.32 629730.3 18557.59 679267.7 679933.3 680139.2 680145.3 671984.9 681388.1 675573.7 678949.1 678652.5 680082.3 680907.1 679287.3 METHYL BENZOATE 68195.43 62274.17 69575.26 63485.86 68744.98 68401.19 85388.9 68254.52 74741.32 59003.01 62738.57 69765.35 82170.44 79767.19 94963.12 94252.41 81900.07 86825.68 86546.49 80626.26 67864.76 58912.81 62074.75 71865.05 64080.89 65808.29 59880.68 68687.26 55068.77 62672.82 76526.06 62746.02 57164.04 63934.52 68556.18 alanine (1) 2543.66 2613.789 3460.051 2819.624 2832.147 2660.634 3325.779 3048.115 3257.545 2863.414 2434.706 2871.236 3644.624 3309.949 3957.599 4281.762 3464.872 3926.168 3592.712 3629.672 3969.496 3550.188 3869.979 2999.802 2947.31 3786.336 3191.799 3133.983 3007.016 3270.565 3694.273 3102.723 3863.145 2375.348 3006.36 Hydroxylamine 2877.894 2736.166 2660.301 2597.087 2981.647 2727.489 3921.755 3671.553 3020.694 2957.793 2812.757 3040.466 6493.037 6256.509 3678.398 4229.76 4281.944 5176.38 5225.398 6137.231 2994.456 3372.877 3407.729 22489.45 5381.539 3567.769 3909.523 3165.031 4048.433 3602.522 2301.685 18446.01 2376.488 16327.91 21355.87 Alanine (2) 109346.8 129668.3 77327.3 48749.81 99962.51 126221.3 91044.84 132648.3 96425.82 68961.32 114501.8 74235.02 35745.13 66134.63 88112.41 75476.94 95998.91 51847.02 59870.37 39915.28 605.2182 619.0629 462.9038 37045.32 55050.32 95724.28 142174.6 208929.6 59892.61 92132.11 214203.9 33652.8 140696.9 26465.5 42191.46 n-Butylamine 6199.137 5575.811 6703.411 5539.249 5019.314 4973.951 9256.516 5669.52 6792.082 6223.015 4042.39 7087.769 8270.701 5758.792 11877.4 11093.05 5002.525 9876.717 9276.797 9321.958 7966.338 6836.982 7498.872 1199.057 9197.551 5835.824 7991.435 6914.964 7964.542 7449.879 7178.864 910.275 6622.437 665.0285 8229.31 METHYL HEPTANOATE 158665.5 163270.5 136.0915 164458.1 156882.1 195.863 182524.9 164310.7 183985.7 260.4195 177672.6 203235.2 169875.8 182557.4 228129.1 223390.1 179709.9 188615 179604.9 182443.2 206958.8 183124.1 185501.1 152406.2 183460.7 186127.4 164154.5 185886.7 149796.8 167438.6 212987 162488.4 205956 132906.7 178711.2 2-Hydroxybutyrate 463.6109 411.0596 493.8299 304.3152 458.1913 518.2245 37408.84 32676.65 10473.59 13612.42 6534.787 9107.294 55883.54 59152.35 5598.027 42889.61 32429.93 46933.97 4300.228 53236.75 34223.61 36098.65 36644.91 45116.08 36465.81 9103.896 7129.028 17322.23 5404.51 39803.5 524.8335 47244.57 3924.895 39879.3 47230.05 Sarcosine 323.2495 508.4004 228.7308 4424.26 441.2744 2269.552 501.9144 3689.757 668.7657 1336.124 1060.514 2466.408 1283.767 961.4727 1574.955 4746.939 1872.567 2607.287 1558.03 2950.347 2715.953 2618.684 3691.791 1507.383 1031.096 772.2417 3094.326 996.9779 2145.76 887.6912 452.7227 1412.848 599.338 3226.106 5801.235 Oxalate 4676.975 4230.081 1679.649 2059.909 4021.626 3318.811 3671.65 2818.342 3232.021 2859.454 4727.459 3515.529 1330.51 2847.436 2212.483 1961.017 1460.207 781.7206 2829.081 3101.874 1392.555 1215.675 538.7943 4221.849 4734.335 784.307 3518.859 2950.516 1190.358 3756.373 4881.886 9094.289 3475.8 9752.079 2292.523 133334 TBS 668489.3 154349.3 60686.07 71344.16 157861.1 129454.8 631158.1 584413.8 635547.1 681889.4 639822.4 641424.5 474304.5 649894.9 467793.7 387105.5 564739.6 442043.3 496186.3 462378.5 321958.5 408105 359561.3 130947.1 297049.8 519772.9 126327.9 577957.6 585564.6 608381.3 177106.4 266501 127717.3 239144.2 344151.6 3-TRIMETHYLSILYL-2-TRIMETHYLSILOXYPROPENE 668271.7 660016.4 659571.8 651939.9 668311.3 645834.8 631416.8 585393.5 636603.1 681650.8 639822.4 641182.5 502809.3 649894.9 357357.1 430671.3 565043 458252.9 470660.4 491829.2 321535.6 408462.9 360125.2 319952 402881.6 519772.9 630252.3 577957.6 586049.8 608381.3 670018.1 472120.6 653935.8 99289.81 376379 butyrolactam 124509.4 122332.7 111780.3 103621.3 130753.4 116868.8 178710.8 142416.2 139505.3 108463.8 131183.1 136458.5 125798.4 264324 246719.5 230517.6 193347.6 249789.4 231891.7 147797.2 939.0167 640.6871 779.574 255527 238278.1 151195.8 175146.7 198235.2 148719.9 169605.5 150729.4 450138.4 131687.5 472690.1 410456.1 3-hydroxybutyric acid 31704.51 25034.7 28699.61 26342.06 32496.12 30476.5 21298.51 3155.846 25891.58 27847.66 15089.9 25830.23 11218.23 12763.52 14390.54 14816.06 8963.088 13404.08 12651.55 11487.31 18150.32 17080.14 17203.25 4910.583 10899.21 14145.06 24335.92 13568.74 19114.53 23205.79 32664.68 7224.792 39708.84 6583.181 7933.373 4-Hydroxypyridine 13653.65 14707.78 10703.2 8896.155 16318.09 15348.34 12008.87 5203.927 9986.376 8793.857 10115.87 10460.38 4211.335 10862.47 4055.982 4082.652 3588.219 4182.662 3916.573 3977.636 1478.797 1351.723 1446.268 2629.908 3658.274 3806.197 13416.49 8016.885 8446.65 10657.93 15654.12 4558.721 15959.46 2732.247 3286.927 DL-beta-Hydroxybutyric acid 9009.672 5217.909 2768.192 2456.178 5394.584 5785.544 2238.036 2323.495 23359.83 7583.295 12286.62 15689.94 2155.86 4739.705 2649.301 3356.937 4184.099 3321.894 2800.581 2526.494 108.5325 128.2155 103.4448 1127.622 3350.089 5825.922 2868.493 9055.141 1702.358 3481.074 6039.96 1070.1 5319.189 1352.281 1560.76 methanolphosphate 108441.9 18.01377 23.72636 73360.97 51.88451 25.68097 100057.2 84700.95 49985.62 86445.41 20.06473 68906.91 22097.14 116245.3 73958.09 32854.53 96065.57 33757.88 98732.88 25808.25 778.5119 4665.884 2499.366 17983.84 8309.614 57442.58 202791.2 128408.8 114556.3 138088.9 18.61049 7460.542 38.1034 6849.889 44448.17 Malonic acid 383426.5 179995.9 86636.58 80859.47 325844 172594.4 610771.3 332800.1 232231.4 123386.4 247703.7 160056.9 664143.4 207574.6 586579.4 671667.1 293335.2 669276 516601.3 668584.9 1061.85 1039.053 1037.906 602698.1 674336.9 365254.2 421539.8 109742.7 497654 428542 386099.8 645584.8 562117.2 594513.9 131241.4 BIS(TERT-BUTYLDIMETHYLSILYL) ETHER 16160.11 12559.28 3985.47 2374.905 3350.104 6597.894 56161.36 63360.3 7754.734 1283.036 4482.632 3048.84 115439.7 57699.73 421185.3 155971.8 64233.45 168230.8 557630.8 136522.5 2954.865 660.116 2118.364 20206.95 80309.66 87778.1 62807.55 6247.983 495760.8 8463.693 9020.447 16348.25 24419.51 12171.53 93145 Valine 74425.09 66508.75 52186.36 39429.16 68039 77279.72 61268.88 84987.16 80630.69 50851.15 77657.56 53802.16 44795.41 45952.82 61172.45 62756.47 60768.78 53994.53 52762.26 48249.1 1236.933 1112.146 994.2787 30074.56 42890.97 62514.34 74468.63 118979.1 44654.49 78915.43 139263.2 33341.2 150849.9 35433.11 45561.95 z C09 FAME internal standard 38198.34 38784.14 45464.29 36677.21 37375.6 41312.32 47395.18 51749.25 48610.06 32553.93 61722.08 40731.25 34078.57 37496.41 55130.89 49798.17 50859.39 43569.84 42344.33 35276.92 60490.3 52712.79 51284.18 27065.73 40238.61 52736.01 45738.24 54912.84 41827.69 50216.92 48214.77 27662.03 84730.86 28476.55 29870.72 urea(1) 541899.9 24875.37 389496.7 384114.8 32711.84 34567.24 95176.71 431459.5 402782 453596.6 22059.19 476537.9 6912.631 4782.156 16322.58 16091.87 408078 18769.47 64438.64 14098.52 333.4815 368.2809 391.4417 5044.241 9125.956 464271.2 478405.2 443860 71559.08 424281.5 40469.29 3167.625 23569.65 3336.725 10151.54 pyrophosphate1 397.3706 528.7148 487.7461 349.5977 366.4907 480.2233 9023.226 240.7785 223.7506 181.4121 502.9251 450.0375 3051.9 14013.86 5881.128 2362.274 8706.006 3154.686 9588.315 3277.77 3043.371 7366.406 6625.705 328.4 1521.609 5153.735 6699.022 546.1144 5380.351 198.8773 608.6271 504.2568 494.5588 254.3923 525.3959 urea(2) 674364.4 673611.4 642541.9 645560.3 671442.3 673153.4 236688.1 669112.5 663068.1 661360.2 667038.8 671411.9 26684.27 223477.3 92120.48 39593.4 660661.4 44260.28 133141.4 33601.2 8676.707 10200.28 8716.389 11123.71 22125.46 671383.8 668670 672159.6 136254.3 665663.1 666161.1 9203.41 89822.53 8118.115 17832.85 Urea (3) 598482.9 561777.1 195533.6 386888.1 642604 636861.7 100996 497082.9 448394.7 459765.5 486941.7 315796.8 10902.75 94416.55 265960.3 16380.94 445242 233976.5 21864.81 13726.57 346.3565 398.4594 420.1064 4167.241 8734.081 312510 550498.6 520818 50147.55 490826.4 652938.1 2658.25 582854.1 2923.537 210132.9 urea(4) 596712.1 249506.1 193446.6 246174.2 640067 348017.3 5909.514 222602 210565.4 270648.3 272160.3 318692.5 198478 223154.7 266149.7 246285.3 14718.9 228629.8 251876.8 205110.5 1934.717 2447.407 2565.893 149889.8 245498.9 313692.7 301816.3 218440.6 214058.4 278022.7 649177.8 145782.3 315541.5 132534.7 210132.9 Urea (5) 265027.6 249506.1 191369.1 237713.8 350701.5 348017.3 255746.5 179776.3 209388.2 243184.2 271038.2 290368.5 198478 200153.9 266149.7 246285.3 225842.9 228629.8 251876.8 205110.5 1933.717 2456.97 2576.893 148921 245498.9 242451.7 242892.3 213206 214058.4 227514.4 376809.9 145362.3 310799.5 132534.7 208576.8 serine minor 45125.86 52724.63 30240.44 22735.26 37189.29 46560.62 8982.504 44545.88 35934.36 26337.89 34968.58 28131.62 1001.249 5753.316 8482.716 1950.522 6612.9 8422.36 7993.552 1068.431 250.9878 390.3441 258.4416 1194.722 10751.28 8017.379 8997.704 37304.82 7123.187 43692.72 68062.2 838.1491 41004.44 1094.37 1046.141 oxamic acid 103264.6 68969.95 43537.06 36051.98 50336.49 52714.98 118640.6 82840.28 61025.73 47252.46 41635.55 54325.11 744.1304 48087.73 143872.6 159030.1 61344.94 916.5919 107703 723.0841 318.4239 162.4796 126.3787 1091.656 198479.1 79568.83 95448.2 85423.93 85870.48 96514.42 130814.3 1160.711 169497.1 876.8184 1518.862 Benzoic acid 10966.12 8420.601 3973.296 3229.195 6732.632 4917.062 8763.945 9047.942 8535.903 5629.815 7689.042 7437.855 5565.204 4630.276 8992.34 7035.757 6540.712 6466.337 6761.222 5682.953 6917.339 6850.555 6038.414 3737.914 5167.431 4541.142 6042.252 7282.195 5202.863 13470.21 11343.67 7294.924 8554.411 3612.773 4244.922 pyrophosphate meox2 14880.2 9259.434 36516.39 42088.78 16876.82 7830.499 16434.92 7539.938 8155.485 6964.625 6683.064 7137.799 26584.58 9647.574 13256.35 21915.88 10996.58 21873.59 11645.32 23147.38 3925.479 7500.137 7146.568 6443.986 9848.274 7497.271 10412.56 12752.88 9961.476 8481.349 13824.67 9765.01 16715.77 7409.485 8016.936 urea (6) 602589.6 459105.3 296974 238557.5 623575.4 529188.1 631458.2 527006.3 415077.7 324869.1 287270.5 359813.8 683647.6 335532.3 664396.8 671937.9 420351 672525.3 609820.4 681322.6 481.1063 322.2419 366.7953 685085 683602.3 508132.6 573573.8 515992 533508.1 574194 649868.4 684789.9 679030.6 685327.4 685156 ethanolamine 99.58901 99.55835 45.56595 52.76303 99.12429 86.19762 99.32508 58.11805 81.26399 61.51171 62.97079 50.23531 68040.44 558229.5 195024.5 76807.79 44.16463 95236.95 328344.4 77320.86 6832.273 20.0253 18139.22 1253.821 47427.69 25.5675 96.28625 61.0866 90.01611 77.34413 22.6552 1564.682 83.67539 1459.291 62135.11 Oxamic acid (a) 5424.191 68639.7 43527 35860.48 115021.9 85422.2 2722.507 82840.28 62190.11 46959.4 41635.55 53456.3 210961.7 48087.73 144008.3 159030.1 61344.94 160613.5 107828.9 185365.9 309.6114 264.1 239.5788 257050.4 198479.1 79585.83 95448.2 82443.93 85870.48 96198.67 130814.3 227324.9 169807 257045.1 228046.4 Oxamic acid (b) 1048.78 1634.269 31.00062 19.58735 780.3069 1297.723 744.118 1366.881 1177.533 33.11687 26.89819 38.63062 1181.999 454.5558 764.1444 912.4442 218.6732 1199.771 958.265 1137.536 40.52567 55.9198 38.25099 993.8239 743.5374 211.67 933.6727 1364.49 921.618 1077.114 789.6771 990.0549 568.4077 951.4355 1367.299 phosphate (1) 60.77144 47.52615 22.88429 37.44099 57.56671 48.28687 21543.96 48.56269 45.91995 40.11878 43.02611 46.40252 808.3672 28093.83 0 1112.802 57.50933 1322.106 0 647.3199 618.1856 353.7988 637.5275 759.3088 405.4983 90.98343 99.21236 99.03254 122.9908 48531.15 20.28542 434.0716 204.983 300.153 474.3347 leucine 5691.142 10249.03 5377.898 5840.127 9017.498 66.15974 4149.214 4344.625 3711.873 3749.752 9616.375 5447.932 9276.895 9813.69 5971.887 6890.087 3591.892 6750.994 7006.99 8330.808 346.7479 306.4782 338.0815 5330.389 6463.002 2952.152 3919.051 4983.291 2011.938 3788.731 12016.35 7400.417 8175.86 10137.84 9816.248 Pyrophosphoric acid 669491.1 678035.1 678573.8 681039 681078.1 683099.1 485300 674351.2 671111.6 676150.7 822.9084 685909.4 115528.9 493937.3 132252.9 46589.43 738505.1 644690.6 174067.8 144186.1 420445.9 525450.4 24794.29 8238.808 93752.97 859022.8 685955.2 668126.5 574741.6 650606.8 684663 29969.85 685163.3 7414.469 88268.98 phosphate (2) 609793.4 567353.8 527661.3 532014.2 598325.9 435096.8 58671.18 570438.8 607180.8 561836.5 540206.8 540244.6 10448.55 45178.23 983.1553 7094.354 593400.8 5802.053 29052.98 5296.818 881.386 55419.78 993.0742 3893.765 8943.587 569514.8 615779.4 590726 41765.59 597795 553860.5 1970.493 551752.9 675.2391 2273.323 DL-2-PHENYLPROPIONALDEHYDE 639921.4 667200.4 458535.4 672086.2 492872.3 665716.6 491769.1 134866.7 587443.3 467958.3 668825 450489.3 201075.7 487727.1 304489.2 44820.95 222267 238012.9 369161.5 223478 28128.47 45340.74 34378.09 76843.23 152846.7 393704 536549.1 574362.5 317063.8 378122 661713.9 100665.9 664732.1 78069.79 158082.5 2-Aminoethanol 189114.1 168570.5 93286.74 73153.86 130752.5 127647.6 76606.23 96906.84 121645.3 55776.16 63485.29 65565.8 50481.66 55119.67 60809.33 58518.94 61253.55 54711.84 53548.26 51481.04 626.8307 826.4811 610.7176 23210.21 47499.97 46414.24 54122.91 96540.97 44533.54 103223.2 131579.4 27246.29 105356.1 24223.96 38958.6 Leucine 125939.6 109600.4 70119.58 70851.06 115016.8 113339.4 91667.42 116269.3 143602.2 83915.86 91913.23 75654.59 63575.48 63124.46 101614.1 84559.07 74515.91 76688.61 75493.24 67847.09 533.6727 518.8959 461.0893 38185.73 58505.78 63850.45 89130.06 138253.7 54534.14 123536.1 145595.3 55874.95 165753.7 55464.81 66863.23 Glycerol 221600 189160.6 111389.3 95484.08 163425.5 181480 138571.4 166714.4 251499.2 106209.9 132907.1 109742.8 90770.52 96375 120893.5 112962.9 111439.5 103352.9 106894.9 93646.89 19973.55 17644.08 16476.24 67217.35 77478.78 87178.44 112570.9 189726.4 63824.34 162421 201472.4 84877.05 182316.4 75803.84 96557.27 Phosphate (3) 582195.4 685742.8 681818.6 619360.4 685715.8 576146.9 634292.3 630851.8 685528.5 680882.8 595722.6 675524.6 681780.8 639756.9 666525.8 679677.1 630029.8 8852.692 661034.9 680615.1 75604.37 173265.8 158882.3 683746.4 683039.5 668198.4 666329.6 597346.6 658901.4 629831.6 685425.2 231836.7 685706.3 684673.6 683088.1 phosphate 346.7616 182.7373 138.7386 105.9786 229.8417 130.7187 366.5349 220.6542 147.3604 247.577 182.9727 131.2759 294.1957 164.557 200.8839 184.3495 185.6468 218.5623 166.6829 198.6407 52.26373 70.44419 52.66711 3066.497 2450.455 201.5425 223.376 261.9712 342.3793 216.3876 272.5179 156.3191 125.4697 2452.304 215.3203 phosphate (4) 381.7664 387.5495 360.4378 327.3407 301824 465.3725 633.4382 444.5134 365.8359 270.2619 372.606 189.0158 354.0948 225.3954 300090.7 498.8196 555.4718 234.8776 495.8443 423087.7 535.1805 266.39 135.5715 296298.7 206.4404 338.9238 422426 736.0329 319.3393 338.6718 1099.411 301100.1 415706.6 419647.8 300146.7 Methylmalonic acid 394.0035 10283.93 10281.31 929.9352 9860.856 11550.78 16276.52 4347.729 6084.335 17693.99 645.7928 14543.24 558018.7 2414.301 18884.33 0.021484 12196.19 5226.745 22520.7 2753.051 5032.65 5248.322 874.0062 2737.668 724.3188 16962.98 68301.93 6580.095 38855.46 12172.45 1122.431 2341.912 983.9087 2614.061 473749.1 Isoleucine_2TMS_major 41175.77 41140.98 34201.96 26302.15 37656.44 39757.04 37970.73 53754.48 54221.12 32801.81 41787.92 33303.89 24920.86 21055.4 47779.64 36029.65 37067.37 31212.39 30447.72 27506.74 279.1635 307.8784 217.5941 18237.07 26428.76 28206.53 35442.86 65974.88 20095.66 48585.3 72881.27 24617.78 75919.7 22698.63 27122.22 Succinic acid 262548.6 253093.7 198470.1 180963.5 232887.8 216990.9 277916.6 312214.6 282183.6 181616 162360 197303.4 264696.5 221792.7 379398.8 373701.5 222082.9 353383.3 276099.4 333954.2 10678.08 4121.059 3348.811 307429.2 378717 211107.8 279866.1 357588.4 216704.5 298702.2 378101.6 313467.1 301241.2 286544.4 407944.2 Proline 85557.52 79793.8 62939.63 44635.06 72468.25 75534.78 62934.56 99900.26 96465.87 50320.38 61552.42 55676.37 36473.38 30417.61 89092.36 66763.13 57484.82 53362.36 46899.77 40059.72 361.7314 267.9518 267.1573 27422.62 45715.76 48956.58 58520.37 98782.79 32290.01 64623.79 149132.9 28840.66 163335.4 39132.65 46239.79 glycine 245522.2 239436.6 169703.2 208451.2 221849.9 220584.7 56759.38 247794.2 71423.1 58837.91 52139.36 128691.6 37992.93 44701.59 46056.82 52233.55 165793.3 46398.29 40638.35 135401.9 330.2129 342.1525 353.0498 35496.77 32814.93 133942.2 62778.73 89594.76 56175.03 43389.7 404630.3 90916.83 262390.5 80182.94 41501.14 Glycine 239778.3 235639.5 166691.6 204483.2 218042.7 218199.7 174092.3 239688.3 210697.8 141683.5 163715.3 125526.6 122729.4 106146.2 199051.3 169804.8 159461.5 135401.3 155019.6 125913.6 713.9929 703.0474 693.4808 82837.73 128723.4 127480.6 155572.4 257613 166522.9 179045.4 396013.6 85924.83 259130.4 77896.44 138745.3 Succinic acid(or anhydride) 254.3227 125.5398 197.8907 245.8939 738.5601 41.01563 2945.395 483.5041 929.502 3100.225 2781.956 1772.533 2897.313 1380.519 3343.997 3254.407 1705.103 2671.043 1828.802 2924.879 1038.102 856.6914 729.1221 9126.702 2169.562 2230.213 6929.84 953.7147 3280.758 1591.298 993.2849 3541.746 1350.391 1847.838 1962.096 z C10 FAME internal standard 60709.36 59828.81 80329.33 66245.01 61803.59 59309.9 64125.58 61213.09 68967.63 67123.82 70328.88 79154.32 55263.29 33024.34 112751.1 79357.72 63462.33 64009.81 60313.57 56169.18 93507.8 72434.41 71572.38 45729.87 80538.41 65805.04 61090.92 67128.22 47197.35 63620.79 81288.1 82692.51 99575.96 60238.64 61208.51 fumaric acid 15821.43 18638.1 16771.31 9902.576 15264.03 25786.27 10339.86 15308.61 14879.47 13506.07 18335.09 15970.77 4364.195 6791.771 5154.111 6203.185 13914.67 5689.246 7650.458 3803.905 153.3397 160.0582 125.0799 6692.283 3822.057 6661.835 8021.016 23396.14 7843.977 7728.157 33723.08 2438.019 23198.18 1496.68 5883.866 L-Serine 19610.25 36356.57 18589.68 12548.72 145.8231 33250.49 12650.02 21079.15 11605.95 9895.473 31860.96 8863.975 144.6436 579.8655 819.6779 180.5552 18061.84 1373.878 373.6335 274.7413 77.04591 57.83482 41.28128 299.4061 538.3229 17719.59 13216.5 19508.45 6283.625 15517.36 46088.09 472.5936 157.5433 41.45776 503.2957 Uracil 20824.77 18414.23 14890.26 12580.59 13143.25 15833.92 14671.73 21138.69 21899.54 10367.13 12225.71 11897.14 20620.84 9449.184 25325.38 25929.28 13501.98 21218.6 13241.6 21401.88 394.1632 604.9857 450.9277 12048.18 26813.77 10505.5 10026.41 22324.61 7838.614 17717.34 22264.76 31031.18 20685.01 22879.35 27952.96 Fumaric acid 116397 112969.6 122300.8 66326.13 104379.6 127464.2 136212.2 125251.2 102722.3 91809.18 87031.66 116353.3 189957.6 71377.7 216634.8 241730.9 109748.6 197469.6 105813.2 196856.1 345.7388 877.7874 623.371 187624.6 237161 108987.9 166458.8 188232.8 109033.3 132044 224740.5 275619.6 228179.6 235006.9 385948.3 Nonanoric acid(9:0) 3463.763 3158.98 2725.493 1735.28 3953.785 2209.05 3998.076 3374.529 2824.972 1928.66 2086.582 3549.025 3134.979 1873.257 4445.426 3587.856 2895.042 3170.046 2495.727 3152.462 2180.196 2860.783 1983.992 1833.759 3071.68 1847.386 2630.153 3882.244 2794.619 2736.636 4169.822 2874.202 3456.344 2627.635 3232.642 Serine 613110.6 607883.9 534649.8 368789.9 548173.8 583252.4 535064.9 597547.1 560298.8 448673.6 520511.5 456261.5 560886.4 319408.4 638694.1 605220.9 475112.5 580238.7 464442.8 563787.4 768.0323 1099.138 729.1493 502658.9 568627.9 455920.8 485440.3 565027.6 323093 598599.4 650556.8 633296.4 648838.8 558613.9 587166.9 Alanine (3) 34951.89 30618.11 18419.51 19007.35 24628.7 29969.46 35376.91 48181.23 33897.32 29121.13 25213.96 26895.4 73198.43 53288.96 35711.39 30250.85 36111.86 48060.37 54039.09 61925.7 94.16091 120.9018 75.68231 97399.87 68390.21 28261.47 59126.18 44182.54 35953.89 57215.75 24042.14 95433.21 24617 97358.94 63239.15 4-Methylbenzoic acid 5631.813 4360.136 3872.921 2417.447 5086.881 4203.463 5505.83 4654.137 5359.103 3265.4 3680.605 4286.452 5859.661 2924.594 7171.513 6156.866 4380.315 5890.072 4555.522 5690.213 4030.809 4444.122 3802.448 5592.131 5943.633 3580.875 4937.105 5822.768 4677.882 9973.338 6615.643 7769.232 6463.739 7279.332 7465.937 L-Threonine 6243.115 2180.892 592.0495 5435.101 1533.107 5193.926 3019.578 3178.94 3286.934 2395.877 2929.15 7459.462 1031.283 7680.653 4153.027 3338.01 5874.622 3748.047 3992.063 3870.696 46.78253 146.3999 84.19883 3792.331 4537.713 6746.74 3529.528 3376.455 5302.354 3551.772 4747.717 4230.441 1550.244 4990.688 3379.361 N-Formyl glycine 1710.145 3216.491 1686.303 698.3874 2672.619 10540.19 2636.918 1328.762 1442.411 785.7101 2543.472 1598.587 3058.432 10256.07 1929.823 3333.7 2056.75 3804.052 6379.243 3965.812 234.9672 272.7344 205.3908 3916.627 3267.551 1705.136 1940.777 898.6606 1218.624 2358.095 4489.912 3397.841 3037.53 3237.5 1713.975 133361 some TBS 9957.066 22063.32 11379.52 8560.887 16031.11 31484.4 43223.57 12805.71 14673.76 7359.76 14390.21 11096.33 23210.59 69871.35 19900.85 23616.02 10881.18 24936.35 41359.38 26433.27 668.1602 439.7064 821.8209 26802.13 21283.95 11785.84 12334.03 22673.04 26249.41 15522.35 29205 20916.53 17844 18761.69 23967.33 Threonine 65928.78 120173.3 74716.78 53303.98 87354.63 82377.66 85697.84 58531.34 79089.35 46299.66 69109.94 55957.97 81647.78 43778.94 122535.4 107693.1 61864.33 88351.9 64687.64 83775.06 183.0362 161.8555 168.3952 69348.33 85579.82 61164.07 61515.79 76515.69 44846.64 111239.9 267219.9 131944.5 106814.8 73251.3 86505.17 Glutaric acid(or anhydride) 339.6466 742.4636 635.6897 324.3369 689.8072 537.2476 631.7159 319.3776 644.2335 263.7246 530.7451 530.2809 807.0267 284.3363 785.3755 956.072 420.9893 868.4238 582.0964 855.7586 398.5469 493.2652 355.9654 1191.177 893.8206 564.1896 461.7192 620.6428 482.2515 476.0493 597.413 892.2848 544.4133 664.8809 656.1421 Diethanolamine 2523.587 2177.956 1798.462 1907.78 2737.941 1832.28 3082.083 3770.701 2379.897 1763.138 3450.167 1700.289 9161.681 2745.634 4617.816 13086 3277.38 11622.5 4238.847 11436.63 82.86285 88.72487 94.80331 12926.99 11973 2109.292 2356.499 4371.016 2438.047 4136.479 3400.658 14359.12 3525.77 10067.7 18068.11 beta alanine 7304.941 39317.96 30883.06 25403.51 8029.427 29864.18 4236.747 29221.98 6496.362 26176.6 39061.32 27270.6 2280.159 3351.652 44705.02 3589.516 2710.365 2651.699 3523.359 3193.226 112.6003 51.20234 123.4239 19305.96 3146.171 23723.43 5822.657 6810.977 3042.401 45179.15 51470.28 1782.304 39104.32 2158.373 37577.05 b-Alanine 38625.9 38579.35 32279.6 26706.64 40271.2 30563.37 30424.04 30987.83 34705.59 28547.62 40378.84 28291.96 33865.39 17629.63 47328.12 43253.04 26267.64 37586.33 26292.94 34721.35 121.4713 141.2374 113.7129 19045.1 41857.23 22950.02 32385.1 39593.93 18960.93 47447.32 54499.19 28767.08 40652.55 28205.06 38867.05 Homoserine 7046.265 1187.022 5811.529 3809.617 6919.759 6983.556 6098.688 6162.505 4634.232 3708.349 5142.101 4648.626 8034.509 3238.676 9460.643 10242.85 4692.616 8650.239 5030.169 8100.997 60.07893 72.82242 73.70847 7869.188 7891.177 4550.331 4966.196 6634.415 4386.98 6835.911 11113.78 10039.33 10101.5 8254.636 11916.92 malate 3605.304 4111.739 3754.273 2945.794 4107.24 6261.395 494.7426 1725.423 1461.635 3422.817 8926.867 4337.774 323.9923 1347.041 973.1612 544.2127 674.7863 457.4073 1146.171 342.9533 72.30553 62.21048 76.38892 865.1006 473.9163 716.3701 1539.966 8644.157 1026.623 434.1758 5579.822 788.799 3312.038 657.3882 2449.584 Niacinamide 284094.1 210395 171320.6 119554.7 248142.6 226886.7 322202.8 239970.4 225222.1 149000.7 136552.9 178470.5 364100.8 260722.6 347156.2 380982.5 179413.7 379143.6 311965.2 365986.1 97.56814 169.3713 184.4305 379993.7 340792.2 202452 290236.1 248384.7 258722.7 310733.5 279547.3 375388.3 298601.2 337812 477108.4 nicotinamide 284010 210358.3 171321.5 119415 248090.1 226667.3 322216.2 239807.4 225212.3 148949.8 136372.9 178386.4 364075.8 260964.5 347247.3 381156.2 179931.2 379232.9 312037.1 365909.3 106.758 169.3713 184.4305 379964.7 340902.2 202756.9 290235.3 248140.4 258840.6 310781.8 279443.6 375429.1 298613.2 337792.9 476970.7 Malic acid 52386 42719.19 50189.25 29316.06 41421.66 82188.96 78940.64 60297.24 65137.93 46903.93 50277.5 56274.66 126854.1 22858.52 102416.7 135160.2 38594.34 127240.8 64963.54 128592.8 186.167 180.0015 196.3404 152211.5 139616.9 48075.85 70679.18 85768.1 63004.07 12410.41 71915.08 143646.8 87920.43 128479.4 191793 L-Aspartic acid (1) 93033.68 177675.5 64831.98 83445.66 124275.3 112775.3 636.0229 135916.9 72327.27 82669.03 242497.9 62920.99 2584.368 6238.952 4903.676 3184.019 1717.343 1266.127 7308.294 1753.219 174.2179 285.3435 152.8376 1053.299 755.7103 81438.04 2297.091 135313.8 2840.897 63292.46 133228.5 394.5431 68692.34 1335.587 1210.62 L-Aspartic acid (2) 185056.1 213748 184934 34108.99 395149.4 370145.5 84561.14 323883.5 134701.5 214352.4 0.015625 186548.5 4824.753 29024.19 50880.89 12209.27 26525.35 13394.71 134723.7 32895.12 14532.11 10548.98 9631.188 22137.86 20597.44 28716.81 118639.8 129167.2 56964.88 167652.5 382605.7 16871.84 219349.7 15940.45 32418.82 L-5-Oxoproline 198647.7 225527.1 74892.06 136791.5 135103.4 633633.3 60171.69 86175.77 90211.11 100853.2 182621.7 128898.3 11811.38 64872.87 12489.63 10095.07 68259.81 8913.304 22544.06 12401.5 12540.65 10027.34 2406.275 8591.761 10643.5 69269.83 37390.36 79961.87 19372.5 33700.17 114787 7678.275 142767.5 5790.139 11943.74 GABA (1) 10500.68 7213.752 4011.74 2280.104 4125.086 5749.917 3439.096 5351.606 3370.125 4336.803 3074.032 16173.86 1197.877 2602.824 1424.714 1026.679 2137.15 1411.852 3252.861 823.2872 2476.419 522.5233 634.759 2112.373 1181.991 1715.274 5766.138 3416.155 3107.572 3497.3 4703.053 350.7864 3994.844 881.3309 1073.455 z C12 FAME internal standard 112396.5 108304.8 116044.5 116024.6 117358.6 108354.3 116536.1 85136.06 116598.4 124515.9 91792.83 128932.4 220016 81527.34 171348.5 204060.5 82604.64 208267.3 114791.6 224954.5 139773.1 115390.8 116381.5 208787.4 240481.7 86472.02 111274.2 90772.73 113165.9 119024.8 111816.9 237621.3 133172 211906.7 216404.7 GABA (2) 86219.36 142634.2 77778.02 79670.02 147692.7 143077.3 71031.4 72127.53 119728.2 79694.02 64437.81 86710.78 23256.88 63540.38 18398.33 25712.25 33182 26947.01 52302.05 23242.1 91.80628 78.4516 112.0196 11613.12 12497.07 57485.12 89161.93 94543.38 35663.15 92897.98 119235.7 8240.783 82821.11 14685.33 16381.07 4-aminobutyric acid minor 172793 203542 113880.8 111632.4 214547.8 212288.4 89520.41 110315.6 170544.1 120588.5 142840.9 126974.3 36678.34 84618.71 25434.68 36342.2 68704.65 37740.93 69961.81 34997.09 42.51597 33.76252 162.6822 29472.59 22788.34 91910.23 147267.7 155791.2 54651.07 134734.3 176189.8 15065.44 123618 21997.88 43320.51 Methionine_ 57508.11 61920.03 38224.9 35828.56 63365.72 63387.72 29900.24 33303.5 53364.65 36297.7 44987.84 39368.68 40071.93 36158.3 33746.24 44468.28 22028.29 41652.09 24125.85 43061.5 353.529 131.258 117.1741 45134.75 34650.54 27995.83 49416.73 49976 22768.33 45526.51 55957.43 60493.71 41077.46 60202.14 72977.72 Aspartic acid 490406.7 353146.9 538698.1 551806.9 394345.3 441069 581829.3 543806.3 496111.7 579579.1 498712.4 564027.3 674453.1 551375.9 652402.5 666797.8 580250.9 662237.7 616060.6 673173 361.1516 1628.589 1067.57 680608.1 674407.8 585005.3 581242.4 466312.5 616125.6 522976 416539.8 682936.8 545064.1 681633.8 666972.6 5-Oxoproline 615007.1 607605.5 621807.5 643409.1 617264 589149.4 666253.2 597057.6 641162.3 598176.9 574769.9 626967.1 682884.1 590376.7 676804.3 680798.6 609466.6 680250 661378.4 679934.1 2728.522 9557.924 7353.215 685652.4 681818.8 607178.7 638586.1 550871.4 663854.1 646572.4 638922.9 684048.3 633553.1 682466.1 681248.4 Pyroglutamic acid 610637.6 607605.5 620952.3 624215.2 618938.6 589149.4 660147.4 597057.6 641162.3 606713.6 574769.9 626967.1 681553.8 575334.3 675660.4 680263.5 609466.6 679003.4 655559.6 679902.8 2738.647 9562.299 144.1749 683015 681674.9 580940.1 629506.9 552147 661589.3 639671.8 638922.9 683805.9 653339.5 682466.1 680464.8 4-Aminobutyric acid 674366.2 618120.7 664850.3 609746.6 674818 620221.6 599901.1 609917.5 665740.6 656781.4 614803.8 624210.3 662649.2 542336.8 659045.3 654853 581640.9 646052.6 643844.7 670584.8 31.12058 113.4014 124.1982 584081.3 659914.8 538477.6 610787.5 624455.6 591889.3 628931.8 633657.1 624692.4 647725.1 664471.5 660287.8 GABA (3) 1700.119 1046.354 1244.2 797.6753 11549.1 2401.832 1546.99 7692.991 9170.598 1076.73 6690.391 709.6364 1906.555 1096.513 1489.361 1438.91 857.9191 833.7637 8038.492 14694.22 102.8855 79.16241 123.0642 946.3477 1542.278 837.8439 1696.126 1375.139 1668.565 1837.812 1533.145 13460.14 1994.125 16593.59 15662.69 creatinine (1) 331804.3 384455.8 338394.7 242809.1 389225.8 375946.4 221914.9 238440.6 270899.6 184523.6 268024.5 211321.5 2922.163 52292.55 326076.9 349743.4 171895.2 234680.1 149625.7 153291.5 152.6781 243.106 196.196 108119.5 157371.1 149431.3 200775.7 202840.3 171246.1 254881.8 497240.2 97593.2 530426.1 69661.73 136856 Creatinine (2) 330954.4 384455.8 338394.7 242036.2 389225.8 373753.3 221914.9 237442.3 271198.6 184523.6 268024.5 210688.9 97064.21 52292.55 326076.9 349743.4 170878.4 234680.1 149625.7 153291.5 125.3947 260.6685 192.5575 108119.5 157599.2 149431.3 200775.7 201761.6 171246.1 254368 497240.2 97599.33 529603.4 69661.73 136959.8 Threonic acid 28846.8 29514.71 16775.23 19099.29 32241.23 23957.15 18116.58 16240.93 22337.75 13469.47 14759.5 14178.29 30446.02 11935.41 30206.06 33470.3 15385.14 31817.54 23271.55 32230.88 91.43928 165.2251 119.0878 33137.65 34205.94 11383.14 25188.97 17125.69 23443.8 28746.95 23474.47 27167.25 26154.92 30158.15 36514.77 DL-threo-beta-Methylaspartic acid 78609.19 70296.16 53101.16 37059.45 79836.63 79779.31 96015.33 49167.69 61937.94 196661.2 34072.85 44883.7 84544.64 41405.64 97545.29 98421.54 26021.42 87464.06 70627.15 87543.13 439.0446 755.1407 781.0276 104731.9 85975.65 39550.57 20341.02 60158.18 76317.61 14442.78 110314.4 96159.91 89874.16 62693.1 118520.2 glutamic acid 63742.04 133149.9 74581.78 44338.96 73835.15 153493.7 210.5822 47500.8 44468.91 70106.23 218273.8 60384.53 477.4865 7762.929 294.744 725.3477 3654.144 439.6335 4008.775 450.2015 51.00015 89.04858 102.3974 343.14 141.4653 120119.8 588.3486 171425.4 3995.267 37139 131070.4 339.894 85884.4 218.5486 407.4151 dithiothreitol 5072.917 4557.083 6241.475 4977.94 4690.611 4303.714 6603.754 4870.707 5603.456 5002.121 4448.44 5748.372 9205.737 43.4671 11156.06 11568.39 5289.984 10318.35 6583.92 9906.317 6133.237 6533.661 5778.134 14807.83 14025.39 5542.579 5728.286 5513.206 5626.011 6464.849 5985.22 19299.39 6811.971 18597.55 15271.82 L-Glutamic acid 146591.5 265276 17932.03 107137.6 27457.17 28786.71 10006.74 21785.97 24341.92 31981.42 21806.13 122459.1 20225.7 19213.04 1113.358 11382.19 31340.27 726.9067 12326.92 19284.71 63.10466 92.29156 114.4403 432.0918 12844 216215.3 23914.63 40407.2 14908.55 82849.78 24350.06 15055.8 7297.384 29771.67 30284.92 Hypotaurine 36892.68 19316.07 9255.468 11305.92 26490.41 26660.47 17251.13 21142.32 12991.02 18077.34 18545.94 20262.29 32467 16893.32 31737.13 33196.15 14394.78 30423.5 27816.52 32267.47 109.4782 146.5637 102.4613 19106.9 22319.57 12541.59 27054.92 27804.46 20125.95 21093.88 124764.6 18177.95 45572.92 34757.27 39999.47 Glutamic acid 426343.4 577326.5 614617.9 637132.9 618709.9 663467.5 664969.1 577152.8 646118.4 625626.6 557671.6 625390.2 685088.9 646041.2 681590.1 683739.4 618004.3 683334.4 668743.9 684220.3 163.4538 933.4912 662.7747 679855.1 684857.8 584010.8 635620.1 558071.2 667763.9 648173.8 667822.3 685003.9 401682.3 661727.5 685149.1 4-Hydroxybenzoic acid 421.808 362.5922 1380.981 766.1803 923.1115 848.5846 1258.308 959.5614 889.377 726.8905 114.2327 449.3063 1001.396 614.0427 3387.981 2597.227 839.2559 340.6892 1109.898 1126.044 3722.28 44.3286 1414.352 1016.043 1016.987 1050.677 924.1927 1138.938 54.72835 1001.673 2096.937 1193.307 1657.975 893.3805 1269.889 Phenylalanine 107181.5 62703.8 53039.43 42753.68 62499.5 68645.75 74987.91 88949.19 76711.71 51932.04 35132.05 38214.52 91435.2 37984.85 98872.55 109068.7 43162.12 97080.18 74113.31 99675.87 138.6275 196.563 227.7498 72668.84 65970.34 28063.88 49962.14 71687.2 40567.88 69516.28 92819.05 74477.45 140790.2 112502.5 178069 N-acetylaspartic acid 1865.409 9640.415 5417.262 5521.02 4258.528 10650.59 494.8107 6569.848 3296.447 5503.738 29302.25 3822.409 564.9391 3070.245 369.1715 335.7384 9767.504 599.8709 1753.564 619.3223 161.7772 709.2186 74.80122 299.3165 567.7018 7872.308 1741.355 8162.32 562.4966 1919.604 9760.186 198.6234 9184.833 203.4057 245.7804 Lauric acid 8238.127 7515.875 11414.82 7360.377 8466.675 8234.482 12580.05 7136.125 10194.41 7883.399 6392.85 9792.646 14262.75 6459.777 16031.34 17042.26 7114.458 16380.3 12407.95 15610.5 7461.042 10185.37 9577.777 13206.18 12850.61 7524.115 6436.728 6853.954 10785.07 12003.5 13814.56 13794.85 10788.87 11647.83 14238.58 Tartaric acid 1905.207 1898.569 1339.031 1258.159 2163.994 1354.836 2299.958 1444.669 1295.106 1090.599 604.2428 1462.365 2859.775 2085.832 3605.587 3399.834 2087.098 3245.061 2644.983 2989.352 93.6618 137.4556 90.00649 1302.388 1251.094 1048.595 960.5847 1404.561 1170.946 1285.14 38500.95 1340.896 2383.66 1556.546 1562.94 N-Acetyl aspartic 677710.7 676161.4 662145.5 645227.1 677647.6 1297.079 680040.9 676983.5 679283.6 671320.2 659839.5 676302.6 683226 679718.9 681383.3 682330.4 675999.6 681718.2 680061.9 682319.4 3119.77 5207.485 2028.983 681938.4 683107.1 678738.3 677211.1 674544.1 681037.8 678677 676204 682914.9 676717.8 683571.5 682088.9 2-NAPHTHALENEACETIC ACID TRIMETHYLSILYL ESTER 618493.4 624597.5 641458.1 638122.6 634128.9 632686.8 635700.1 611537.6 636338.2 637648.6 624856.7 648656.3 642723.8 590597.6 648886.4 648242.1 632261.3 645637.8 627681.5 641177 18451.37 14775.9 16852.26 645356.6 650903.9 644788.6 621881.8 624532.1 640711.1 622908.1 619717.6 654654.4 628978.8 658770.9 645396 N-Acetyl aspartic acid 15447.22 14413.01 10579.66 5465.749 50308.91 17380.3 30599.87 12124.1 9522.564 9600.214 25600.95 13482.48 6070.496 7188.691 14459.68 25288.42 19073.18 25659.62 24712.67 11111.49 170.5311 441.2437 118.2295 24248.83 24422.6 25285.05 15572.53 14263.21 12314.58 15634.39 22725.47 21227.7 20209.55 14813.6 23842.59 Taurine 685078.9 684456 684970.3 684917.9 684803 684946.7 684892.2 684442.9 685413.9 685269.9 683905.4 684568.5 685142.6 684917.1 685138.4 684986.8 684018.2 685082.6 685055.1 685078.5 109.7638 281172.8 70748.62 685384.4 685465.3 684534.5 684929.6 684614.1 685285.5 685045.6 685898.1 685154.8 684945.4 685331.2 685351.6 Cysteine sulfinic acid 30613.95 23649.9 17733.21 12460.73 22669.26 21415.02 20248.7 18063.65 20026.29 6425.66 5486.258 6535.658 14679.97 14175.54 16756.88 15944.38 10797.13 15744.06 15006.99 16605.88 10.32139 60.60273 48.00885 9309.445 11239.78 7655.851 12739.43 24288.29 8716.592 14260.6 31817.45 11434.5 20084.65 12323.42 15196.45 Ribose 28547.11 25736.14 18987.73 14829.9 26993.55 19446.43 30097.09 19006.25 31618.34 12141.19 10470 11879.62 24622.48 13348.82 27527.01 26847.17 13615.32 25372.57 22375.62 25778.94 1142.952 1424.068 1084.306 18178.02 14213.29 7610.548 15166.57 22996.95 12054.62 23578.93 37545.46 30484.2 27340.55 26577.78 33585.16 z C14 FAME internal standard 230770.5 215862.2 267511.4 215058.5 226444.2 223465.5 289945.6 179612 261502.9 232925 169766.1 268782.7 287494.8 176934.9 364302.3 364971.7 170407.7 326043.9 281482.9 301243 248912.6 232842.2 281318.9 298154.8 325693 194904.2 240907 201732.3 242227.6 253562.8 294660.9 299748 307181.6 268287.2 314740.9 Myristic acid methyl ester 230041.5 214595.7 266415.5 213788.9 225890.3 223465.5 289528.8 178783 260453.4 231848.9 170246.8 266789.4 287494.8 176934.9 364268.5 364971.7 170120.7 326043.9 281482.9 301228.4 247874.5 232141.3 280008.5 298145.2 325693 193961.5 240917.7 200186.1 241582.4 253562.8 293994.3 299748 306551.8 268256.8 314632.4 2-Aminoadipic acid 34606.77 128487.5 81801.8 37867.85 96877.52 87675.86 99117.05 36307.93 84728.52 35155.28 52525.71 83184.4 63338.57 52807.18 85365.77 83905.72 47231.76 70853.57 64377.28 65477.2 146.0454 146.312 109.1835 87815.99 71254.6 75717.66 81805.47 65445.15 61607.83 41801.99 170320.4 53333.62 63941.56 30799.94 51375.25 cis-Aconitic acid 35943.04 15055.7 8515.744 9382.376 16758.65 16944.39 39032.85 45981.79 18947.77 21249 28891.12 17681.74 84866.47 50290.12 56852.75 61566.96 25936.59 84928.95 72337.84 88486.93 6675.54 4514.751 5138.663 114872.7 72663.44 20502.85 43039.99 26533.57 48000.56 47608.16 13715.55 96601.98 27264.17 105525.4 139018.8 Glycerol-2-phosphate+glycerol 3-phosphate 10607.71 9909.143 7552.488 5835.787 11673.96 9141.694 10375.32 8596.439 6988.029 6035.472 8394.95 6209.203 8978.782 9167.133 9102.258 8852.234 8784.401 7741.659 8380.854 7813.001 118.0824 1049.385 629.5496 9313.508 7486.203 9201.114 10904.21 10941.91 8105.905 7651.805 9640.003 6813.669 9725.579 7490.893 8053.356 glucose-1-phosphate 682314.9 682271.2 684143.5 682307.3 685173.4 685005.1 685309.7 673391.6 681389.4 685017.3 678882.7 682729.8 685299.2 647248.8 685329.7 685345.6 683148.3 682465.3 684574.9 682399 651822.1 663264.1 664360.4 683187.9 683009.5 672256 684994.7 677079.7 679137.5 678385.5 682614.8 683675.7 683711.8 685414.8 685036.3 Arabitol 656236.5 636925.2 535699.2 500408.1 650766.2 627774.3 654680.1 561703.8 635046.3 556615.3 400648.6 521672.6 649326.2 530143.1 642689.3 644824.2 484468.5 639276.2 621890.2 643894.1 585737.7 583658.5 588127.5 645653.1 616173.8 469232.8 621679.6 573432.3 641708.3 658183.1 636537.1 627914 641410.5 622889.4 643932.3 Ribitol 655818.4 636351.4 535265 499930 650727.2 627263.2 654066.3 565489.6 635046.3 556362.4 400436.5 522770.6 649917.6 539394.5 643561.7 644510.9 486287.8 640519.5 620798.3 644620.9 597915.8 592218.9 585576.7 645588 83.43377 473585.8 624905.2 577096.6 643607.5 658122.5 636397.7 91.11206 643383.5 622889.4 643696.9 phosphoethanolamine 3473.262 6064.332 3001.671 2917.159 2032.093 8756.291 1898.2 1609.228 4550.445 4601.496 14953.41 1022.961 1508.793 1078.732 1606.726 1786.415 3138.704 1849.735 1471.229 1617.571 160.0749 161.9391 222.5916 278.7653 588.2349 831.9911 850.5133 11038.86 412.2506 1192.317 2879.322 536.2631 5328.589 1073.858 1536.16 3-phosphoglycerate 611867.3 637836 562088.4 521656.5 670240.3 655651.9 664880.6 585574.9 472588.1 623399.3 662681.9 650210.5 634110.5 637482.9 653466.9 645823.7 632251.1 638829.6 640736 639263.3 204.5047 6441.936 3186.199 665810.4 606057.4 664336.9 677123.3 629597.1 647967.1 660909.2 649324.9 613873.6 669224.6 624139.1 653309.9 (-)-Shikimic acid 660571.1 616161.8 663881 659301.4 649838.1 656083.5 651258.1 657101.8 663784.4 666730.6 656840.4 665380.3 334802.8 357394.9 658698.9 658337.4 621720 596606.3 558234.6 446114.8 6115.715 7352.506 7095.484 633125.8 302573.3 635802.9 643406.2 650117.3 608424.3 656326.3 658297.3 551340.9 651124 564318.1 146682.4 Glutamine 683122.1 682337.5 683088.8 680907.6 683759.5 682038.6 678645.9 681692.2 684361.1 683512.4 679558.6 683025.9 365742.6 392049.1 682181.1 682019.4 666075.5 644321.2 610450.9 493608.2 175.6279 200.376 235.9727 3368.614 327226.3 670134.7 675640.4 681364.2 650005.9 681250.3 681794.7 16114.97 678797.6 5055.296 143838.7 N-Acety glutamate 32943.14 20010.7 15479.7 12960.95 20602.3 4560.955 10517.29 5094.667 16194.8 18482.04 15447.86 14252 3264.31 3902.089 12544.05 13095.47 9410.172 8103.645 7021.982 4542.209 45.29428 98.98549 61.30143 223.0732 5100.713 10021.8 5055.857 6096.194 7681.212 12714.93 24987.24 2644.641 37168.52 4236.594 1419.795 Xylonic acid 26442.91 31374.52 15926.53 13031.6 29907.06 21702.41 24191.01 18707.63 20880.84 14283.65 13599.87 16505.92 21108.62 17139.42 23605.49 24030.67 14430.27 23104.45 21537.35 22714.45 2631.279 3211.428 3155.899 30624.01 26477.93 16330.15 24277.51 19924 26160.93 32630.02 21580.56 21281.43 24137.48 20555.46 29849.57 1,4-Benzenedicarboxylic acid 2192.371 2165.03 2646.488 1812.761 2372.128 2163.994 2208.026 2700.841 2680.421 1747.72 1596.191 1857.119 2065.458 2142.615 5558.029 4036.409 2456.689 2496.638 2378.875 2420.381 4518.508 2976.892 2673.316 2243.645 2285.852 1957.475 1903.334 4859.146 2175.94 4141.668 11194.42 2428.997 3057.568 1919.162 2428.971 O-Phosphoethanolamine 680929.5 672660.5 642464.3 601978.6 677557.4 677527 680018.4 676807.3 669283.6 658410.6 657534.2 653035.6 668745.3 667977.9 664266.3 663489.2 658064.3 669862 668237.5 670255.9 299.9428 552.5919 373.8873 661212.3 649614.8 668208.9 679792.2 678447.4 646388.8 680618.5 666245.4 619207.4 674481.2 653125.4 663097.2 Hypoxanthine 602940.9 618694.4 546250.8 491121.3 584204.1 558332.9 525487.2 521198.1 619432.4 294675.8 354880.8 375867.3 484814.5 453294.5 493048.8 492351.8 375449.5 478366.5 464056.1 478345.3 94.00796 913.7986 541.9844 327840.1 354197.3 250924.1 289847 548457.3 235849.1 492149.4 640071.9 421174.1 515291.2 419685.8 556179.6 Cadaverine 654.6611 950.9095 857.749 867.6861 895.6421 1002.839 832.7647 739.8171 819.179 549.9279 710.0685 526.5585 702.5317 659.0529 790.0714 793.0035 545.2577 904.0011 881.9829 783.0807 38.30444 25.40465 52.46213 487.4697 770.8505 516.0698 740.6128 838.6516 565.2026 830.4421 1730.531 478.4757 872.2824 440.5228 691.2733 Isocitric acid+Citric acid 470834.2 433678.6 366409.6 162028.2 391001.1 328672.5 332499.9 395536.9 451680.6 122720.5 119569.7 181602.3 294747 265849.7 342669 350287.5 245078.7 319088.3 298038.3 299303.7 354.8437 470.5704 434.8497 198565.8 290212.8 233081.9 234262.1 506590.2 223824.1 455015.4 479297.3 285496.2 423053.8 253744.3 284668 3,4-Dihydrophenylacetic acid 3969.424 2476.21 6357.431 1799.707 3196.747 5112.362 3219.81 2968.468 1963.144 2825.538 1681.44 1542.969 2840.941 3003.931 3094.05 3218.935 2341.92 3191.962 3011.573 3113.771 243.1914 260.6143 243.0638 3229.094 2182.423 3160.633 2110.073 3328.943 1493.959 10384.76 3676.156 2281.051 2530.242 2654.677 1358.646 TRIDECANOIC ACID TRIMETHYLSILYL ESTER 679869.3 678945.4 57186.9 679799.9 679979.9 672108.1 679452.9 661250.1 676241.8 680017.8 651381.8 676845 681129.4 670720.3 680140.6 681085.1 670794.6 680709.7 679323.9 681182.3 669983.1 668933.1 677278.6 680868.9 680484.4 657670.3 667361.1 664654.2 681622.9 677113.9 678642 681350.3 673427.6 681536 680349.4 Myristic acid (1) 684586 679902.5 681834.7 680757.4 684068.1 679026.1 685076.7 670252.4 682538.5 678152.9 659433.7 681465.4 685679.6 669046.6 685661.4 685618.4 661962.5 685572.9 681545.2 685661.4 641670.6 671728.6 671511.6 685316.4 685599.5 664762.4 673485.3 674339.6 684633.5 683409.9 678784.4 685840.4 681109.9 685565.3 685719.8 myristic acid (2) 683472.2 676544.9 684203.4 677736.6 682795 673923.9 684451.7 661388.4 679229.5 674394.6 649607.9 678817.6 685106.1 667982.1 684820.3 684955.1 648270.8 684762.3 679383.8 684947 611764.4 662536.4 663360.9 685103.1 685248.6 654641.4 681656.5 666710.9 683620.1 680572.7 673874.3 685115.6 677948.1 685234.3 684878.2 O-Phospho serine 8394.175 2759.906 1151.768 1483.026 8170.295 2566.065 13377.83 3517.257 1691.764 1333.719 1189.657 1839.918 2558.131 2538.009 3725.335 3675.649 4416.061 3462.078 2990.6 2946.401 103.8605 191.6231 203.0428 1246.632 1160.178 2342.22 4584.604 12407.49 2685.97 1513.528 12648.69 2004.761 6218.657 1826.093 1796.045 5-Aminolevulinic acid 12305.07 8822.34 4027.875 4767.694 9223.406 6922.082 16935.9 13066.18 7201.974 3717.368 4274.84 5028.091 16914.92 12890.48 13670.5 17266.22 10662.56 14769.3 13335.11 15025.69 258.3084 271.6851 338.1776 3228.966 12176.88 10070.28 10839.92 14591.09 8765.073 12496.8 10371.97 6485.517 9157.044 8627.898 13156.63 dehydroascorbic acid 2 247863 193731.1 153921.8 70265.15 258662.3 256439.4 227911 166826.7 156609 87046.16 133215.3 126852.4 163244.5 148529.2 192429.9 190908.4 138631 174237.4 168738 164987.4 53.01479 88.85059 122.8198 130498.3 132549.8 148978.3 270936.6 182644.3 128181.1 189055.7 300184.8 123253.8 294947.7 95098.93 74197.61 D-(+)-Mannose 3241.208 2242.12 2022.063 1477.515 3159.795 3102.7 2910.352 1910.513 2413.146 1570.843 2223.5 2355.839 2027.776 1824.094 2833.47 2620.363 2060.314 2687.01 2336.723 2320.603 115.4447 155.6534 126.5319 1997.32 1941.868 1908.741 3388.327 3350.902 2149.056 2433.154 3911.255 1999.284 3589.622 1484.169 1684.323 1,5-Anhydeo glucitol 14084.88 10009.22 8822.433 13932.24 23419.61 20015.07 14062.52 9697.993 17605.04 10759.85 17732.2 20466.89 15407.13 13834.77 17565.78 18045.75 11684.37 17381.72 16235.55 15499.31 732.9559 764.9884 837.3574 15889.44 12530.58 9846.357 22587.94 29709.46 20320.87 12832.88 25796.66 14476.76 18762.1 11258.55 16622.94 Adenine 53656.61 57841.25 41159.3 33713.24 43480.39 51422.89 55685.76 50999.6 64686.82 36304.41 36042.09 40131.05 42282.26 37989.52 48107.43 49734.95 40342.88 47565.08 45203.66 45411.34 396.9956 3050.727 2422.184 41686.08 37921.92 35716.29 35301.72 54304.58 23420.95 61620.19 67492.83 56524.6 45470.23 36622.42 61132.7 L-Iditol 33631.71 135092.1 102856.8 20533.22 36512 29408.38 33674.48 26211.81 26670.97 17695.4 18678.54 19498.17 35408.7 29830.39 29240.74 30430.85 23183.81 33158.54 34965.73 36290.66 18705.96 21077.98 20346.37 26627.31 26875.91 25606.09 33568.52 29527.73 25860.71 37489.82 37004.38 94951.74 32460.46 15963.57 116916.4 beta-D-(+)-Glucose 25832.05 1210.854 929.5243 654.6173 30339.07 1001.61 1629.682 1381.366 1176.91 708.7178 17807.53 736.0787 973.9667 1212.548 937.6097 1039.247 561.5411 1269.814 1391.714 1310.015 351.9173 255.9206 245.9605 13751.63 1350.993 1067.742 1262.702 1858.504 1125.069 1051.544 1925.789 1299.811 2036.524 17355.13 26448.55 Sebacic acid 553.9653 385.0995 156.8957 150.1094 197.6261 453.2044 880.8825 418.2752 604.3642 446.1478 369.2285 606.1617 165.8791 501.8326 246.3533 176.226 593.85 178.5986 732.1411 208.2927 1060.078 1102.534 1114.61 761.6919 153.8868 106.6703 401.1789 766.3357 159.8039 857.6216 280.3616 1217.821 658.9163 765.3459 979.1569 D-(+)-Galactose 135134.5 122353.6 97518.77 70131.07 166183.3 145944 137989.7 139658 111316.6 71472.44 86600.2 95167.59 96645.8 87119.64 126362.1 124999 95467.35 109482.5 103724.4 103088 2511.815 1762.502 2057.434 91015.8 73614.31 87115.71 129049.6 119254.5 68323.28 109600.9 180301.6 76017.27 190435.3 68679.9 76228.13 Psicose_2_major+Tagatose_2_major 5497.543 8801.56 4778.738 6257.129 11595.4 9226.664 7928.323 6040.137 6793.711 4024.23 5351.207 3439.052 5496.702 4610.732 7033.667 6603.762 4970.815 6248.973 5652.54 5499.772 163.2171 187.9415 221.0683 5804.082 1669.639 1962.178 6938.132 3900.899 2139.101 7687.112 9409.232 6158.589 10757.98 4317.152 7525.52 Sorbose_2 13569.95 21465.01 11981.47 14505.16 27701.63 22044.08 20462.75 14419.02 16055.46 10103.25 14904.09 8888.744 13576.54 11898.98 16970.13 16400.04 11895.42 14318.19 13963.22 14118.13 382.9386 411.1402 422.6609 15069.58 4629.091 4814.62 16675.06 8827.456 6118.93 19938.23 21687.05 16201.71 24670.12 11214.08 18243.49 Galactitol 2840.124 4025.87 2407.413 2205.352 20050.44 3145.772 6368.229 22986.74 2854.339 3985.041 2699.692 2184.079 4556.044 4134.645 5557.451 5225.796 4486.771 4620.773 4638.185 4284.393 97.60073 92.86034 137.6621 2519.537 1893.27 2036.512 2258.562 2809.225 1478.082 5135.738 8912.822 4187.851 19970.57 2843.156 10507.27 z C16 FAME internal standard 294883.4 297889.9 366981.3 311783.7 294930 310360.1 341572.9 291054.6 329213.9 953.5806 281968.4 364034.8 313210.2 289521.8 392482.4 385196 282764.3 355493.4 328913.6 327260.5 366270.8 360973 359934.8 317498.1 362701 328968.6 312197.4 326664.8 271742.1 313616.6 367801.5 319069.1 356398.1 289855.8 338008.3 Galactose_1 18907.7 13838.38 11745.33 45571.27 20050.44 23947.48 15236.82 21104.05 19889.56 10257.77 8751.017 8944.135 14729.36 13072.23 19337.44 19365.25 13448.06 16790.96 15913.27 15213.88 864.5678 1125.43 966.7107 7212.449 6085.081 6274.404 11128.38 12746.58 6470.015 9268.072 17159.27 6822.34 31769.29 14058.96 53674.75 Lysine 62076.14 86269.19 60531.46 51298.89 60162.69 66655 65655.09 57685.22 61930.53 41372.97 45588.26 47818.01 45359.16 39684.89 59906.29 57933.13 41367.69 48976.57 49700.84 45572.51 62.92999 151.5562 109.022 19786.29 37711.04 43249.99 44581.28 56270.94 31597.52 55553.08 109885.1 27023.61 76701.72 29004.06 50196.18 D-(+)-Galactosamine 1144.904 1304.399 1052.075 827.308 1176.87 935.6163 1088.328 930.7076 1026.88 738.1318 830.967 886.1092 868.9297 319.9146 961.864 870.9407 755.5577 899.9607 873.1183 948.9486 167.9614 98.95948 99.75241 598.0818 743.4044 689.1084 829.3291 964.929 701.6493 1067.059 1512.823 613.0198 1255.348 520.6926 890.1431 Histidine 314482.3 181858.3 186264.6 153273.8 190928.5 195223.6 192361.2 164275.2 199050.2 147805.7 134081.3 137322.3 128984.6 92060.95 227603.8 224539.6 107367 192177.7 161546.5 150456.5 106.0365 399.6576 168.0551 123209.2 145730 99411.33 167890.9 237982.4 134111.9 176344.8 346157.1 146646.5 366822.1 143941.8 274983.1 Pentadecanoic acid(15:0) 8836.593 8302.738 10002.13 10200.45 9896.508 9121.19 13655.62 10582.23 9982.227 9269.075 8629.301 11884.94 10844.44 10508.92 12558.94 12578.86 9927.585 11576.29 11285.26 11178.23 6842.209 7450.864 7251.826 9937.37 10283.95 10280.1 8999.896 11100.9 10560.06 11491.15 14783.91 10831.41 9784.676 8917.814 10713.53 Galactose_2+Glucose_2 3321.048 2324.484 1732.99 7682.247 3454.475 3767.525 2543.674 6186.666 3223.567 1865.052 1450.077 1663.275 2890.242 2289.199 3304.611 3130.78 2169.952 2754.134 2824.441 2705.542 227.6959 262.015 243.8321 842.1612 964.1494 1001.508 2082.442 1825.296 408.469 1719.871 2960.3 1314.483 5585.69 2543.828 9461.193 Tyrosine 606264.4 489331.9 447514.5 298374.5 374147.8 464483.5 304374.3 543034.9 326433.5 370748.1 202152.4 189813.9 410078 393210.7 490176.8 495088.7 408062.5 457511.8 443154.8 426279.3 346.8506 695.517 497.1816 428914.9 390127.4 370148.9 347401.2 520127.2 197295.5 419986.1 650542 391190.2 661924.8 570558.1 640431.3 D-(+)-Galacturonic acid 303445.3 231688.1 187926.1 107273.4 319809.3 256808.8 292340.1 282526.8 190603.5 124238.3 98657.42 164075.3 216892.2 190297 231347 229866.2 200848.2 218277.2 218421.1 215024.9 1793.794 1643.941 1935.697 233948.2 175163.3 190199.9 292264.4 338270.2 143750.4 177807.1 333307.1 169196.7 315717.3 308009.3 146934.1 heptadecane 3954.574 2947.75 5657.221 3119.75 4322.271 4308.027 6227.261 3841.046 5301.525 3578.418 3114.696 3888.985 4387.934 4078.168 5569.047 5608.515 4277.648 4885.469 4921.961 4711.846 3531.447 3773.127 3584.235 3879.913 2974.176 4488.817 2886.94 3844.419 3968.286 4462.208 5419.895 4387.106 4681.623 3376.535 4648.598 Mannitol 49679.74 55487.69 29683.63 32052.61 52240.43 55596.69 52862.8 51540.13 72173.34 32153.63 40065.93 33630.59 40968.38 35733.32 50793.84 50019.68 38939.11 45289.97 43087.34 42310.19 16359.17 17954.46 16319.68 44719.39 34537.63 31753.58 51770.95 47397.49 36205.81 45675.48 52036.87 41056.07 52891.57 33738.16 48749.46 mannonic acid NIST 8125.18 86877.78 80969.94 78452.57 11301.46 122870.2 20477.5 57909.74 119215.8 125367.9 223298.9 242277 78621.44 75506.24 89622.34 90251.41 77104.87 82997.81 81006.78 78979.98 211.1594 35.73093 183.103 105064.5 128303 216250.3 14921.97 15596.79 119241.2 233994.9 8044.421 163124.6 73505.72 124366.2 133054.7 Ascorbic acid 25145.02 315067 294854.9 286597.7 37189.48 432303.5 71319.81 203992.1 424837 436256.6 613618.1 630285.1 284383.3 274144.9 323888.2 323848.2 278403.1 300779.7 295235.9 291854.5 250.0129 213.3034 209.3041 387534.8 451608.6 599923.4 51127.72 53470.85 423416.5 628733 25337.34 538126.3 263150.2 442601.1 466319.3 Pantothenate 18502.06 25581.99 16398.67 8495.3 14732.34 10673.17 18319.32 21774.29 18032.11 9538.726 9637.047 12793.04 13985.04 14098.71 17711.62 17498.48 15270.76 16179.35 14771.53 14884.56 59.83702 54.91397 55.40955 24082.93 18739.2 17020.79 11775.61 12957.14 7691.848 27365.37 34281.51 22844.12 17404.65 11339.68 11784.57 Xanthine 86163.27 120693.5 95013.98 73624.59 84965.34 84554.13 81082.68 83164.05 209603.5 55313.85 71121.32 61352.49 68825.84 64211.38 86411.78 87080.41 66310.99 80149.06 71680.9 73779.39 111.0428 105.7269 88.24753 46180.91 45492.03 36601.08 43599.39 103701.3 25343.02 98728.32 131747.2 83162.16 87112.25 82426.47 82192.2 palmitic acid (1) 684483.7 682600.9 685171.9 684717.5 684923.9 685142.8 684954.4 684475.9 684542.9 684589.8 684068.3 684942.8 684999.1 679680.1 684971.1 684889.9 682141.9 684871.3 684666.1 685233.3 2540.502 685461.7 685629.9 684931.7 684473 683176.8 682108.8 683921.8 684440.2 685120.5 684796.1 685210.9 684058.8 684499.9 685036.4 Palmitic acid (2) 681468.6 667543.5 684559.6 677689.9 680662.6 681375.8 685734.6 679404.9 684155.3 675940.9 677396.5 680586.9 684763.7 681865.1 685409.1 684377.1 683542.6 685034.1 685119.3 684952.4 684765 683192.1 684366.6 678961.3 674212.3 684513.9 663793.2 680528.1 680232.3 683733.8 684829.8 682954.3 678744.6 676256.4 683432.1 palmitic acid (3) 681544.3 667202.5 684421.4 677649.1 680542 681375.8 685553.3 678825.9 683938.5 675940.9 675594.9 680492.9 684763.7 678660.8 685317.9 684332.8 682374.4 684970.9 684959.6 684952.4 684146.4 683167.3 684221.4 678859.7 674137.9 683975.9 663793.2 680002.7 680155.9 683733.8 684508.6 682866.3 678744.6 676256.4 683334.3 Gluconic acid 2302.004 2692.486 1458.532 1557.236 2706.487 2270.627 2263.614 2347.079 1893.676 1824.793 1999.26 1660.046 1741.917 1593.149 1878.678 1797.998 1671.618 1808.346 1710.33 1867.727 41.76378 8.579241 18.00446 2502.355 2117.188 2054.526 2599.643 2577.896 1857.134 1024.087 585.7651 1027.84 2502.755 1891.237 2272.77 inositol 73531.57 114477.8 97042.73 89822.95 138543.5 126656 154858.2 92411.63 132881.9 67432.62 155059.8 142265.7 96602.12 90481.13 112932.3 110588.4 92911.71 106053.6 103038.8 100395.8 50.41375 46.63192 22.531 117706 103387.7 104596.3 151.6399 798.9089 99071.91 133611.5 130671.5 121974.5 84313.95 52943.66 67825.96 D-Ribose 5-phosphate 1240.052 1116.899 866.3317 589.8621 1098.259 1042.188 1138.195 844.8344 362.2148 3078.468 2751.705 3294.917 2213.088 2065.97 2476.691 2283.173 2299.318 2469.572 2047.02 2240.295 107.858 633.7791 94.67909 10823.82 2760.44 4229.342 6240.281 1469.73 4699.973 1824.362 1692.558 3035.556 2382.325 1490.328 2732.581 N-Acetyl glucosamine 2914.948 2309.832 1779.188 720.1932 3127.355 3054.472 2288.551 1733.768 1555.112 890.0772 1569.915 1127.769 1628.5 1786.812 2337.678 2009.672 1899.95 2054.313 1783.918 1837.789 22.11198 12.8133 31.35532 922.876 1180.049 1420.939 2764.973 2334.004 1245.602 1687.923 3965.096 885.3016 3757.61 546.4373 727.4141 z C18 FAME internal standard 126292 125185.3 135569.3 125215.7 125196.2 127350.5 141765.4 125965 135800.6 144509.7 124954 145419.7 141014.8 148579.8 145262.2 142571.1 130744.6 146187.5 142524.6 137317.7 260953.6 210586.3 215588.4 131393 141629.1 134778.6 135422.8 128711.5 121733.7 131384.2 150671.7 128088.3 141519.9 127222.2 139424.1 Inositol 685937.5 685934.8 685940.3 685960.9 685954.3 685944.2 685958.3 685954.2 685941.2 685943.3 685951.4 685959.8 685888.2 685907.6 685953.7 685951.7 685946 685940.8 685956.3 685932.8 167.8464 196.5495 248.213 685941.8 685939.4 685953 685936.9 685956.5 685943.2 685950.3 685951.3 685945.1 685944.4 685937 685960 Arabinose-5-phosphate_2 14826.5 11323.24 13953.39 17744.13 17509.02 13354.33 23388.56 13136.96 16323.33 14134.73 12386.32 19009.91 16721.68 16149.6 17143.02 17175.54 15406.84 16890.22 15910.94 17689.46 10663.84 11062.57 10312.77 13320.64 13654.57 14215.41 13326.54 17010.56 15400.51 16682.41 21465.39 14319.55 12613.66 12760.64 14254.5 Ribulose 5-phosphate_2+Xylulose 5-phosphate_2 30219.22 19948.99 14266.77 28808.17 21849.11 28242.39 18683.57 18851.6 19763.32 5489.122 6972.831 4741.057 13566.84 14689.8 14384.87 14848.45 13090.99 14980.93 14962.04 14110.87 14.69226 34.14249 11.71421 3760.176 4576.287 4425.104 6167.957 19849.06 5396.455 17501.84 14546.56 10714.44 19417.1 17111.91 15543.82 Oleic acid 11412.03 8123.098 10910.17 7393.245 13027.53 6852.6 26209.55 14287.21 20619.27 4109.397 9442.238 6723.478 9664.063 10429.27 15994.37 14917.2 10622.6 9737.264 8884.097 8384.043 939.142 6369.211 5094.56 4513.473 5995.979 8272.456 7581.96 25467.05 7350.586 6207.694 20560.49 9909.845 8169.296 9169.927 10711.19 Elaidic acid 5655.075 3735.798 4829.469 3895.488 6455.829 3383.137 11652.98 6506.463 7746.557 6708.589 4318.789 3862.118 5232.841 5827.245 7884.101 6548.306 5067.716 4717.463 4409.95 4438.334 695.9285 2909.359 2638.824 6373.153 3114.79 4303.175 4211.856 10849.24 4121.819 3258.5 9171.383 4638.888 4334.056 4435.696 5027.659 Tryptamine_1 652.8633 1084.235 620.3575 652.5309 838.9561 692.3703 567.5698 667.3157 415.749 694.1505 641.8932 744.3427 463.5813 528.0671 861.8167 746.0798 627.0652 754.5154 578.0707 637.1032 38.48396 53.79568 63.58614 511.4101 495.9879 483.7538 476.6448 951.6182 651.5989 475.2783 4025.819 872.7527 1237.5 535.0146 734.1634 Stearic acid 679151.2 672263 683823.4 676865.4 683388.9 679305.4 684103.1 681467.3 683679.6 679897.6 680228.1 683453.6 683837.1 681667 684148.2 684309.7 681810 683656.5 683299.3 682712.9 684807.2 681952.6 683692.2 680125.5 671977 682836.6 670231.9 680900 680496.2 683363.4 683933.4 679988.3 680832.2 677391.7 680642.1 Stearic acid(17:0) 679151.2 672263 2058.66 677148.9 683388.9 679305.4 684103.1 681511.9 684145.5 680056 680272.1 683615.1 683792.5 681667 684148.2 684380.9 682265.8 683542.5 683307.9 682712.9 684807.2 681965 683782.9 680077.7 672144.7 682836.6 670231.9 680849.1 680630.4 683333.1 684742.6 680099.9 680832.2 677524.9 680642.1 Tryptophan 334372.4 173615.2 115621.7 90776.49 116988.4 153255.4 112062.4 185806.1 162148.5 166930.7 89319.66 92460.77 116901.2 111289.7 150076.4 143256 111840.2 138092.4 125070.7 121569.4 150.5163 119.2578 126.0107 117788.9 144729.9 133806 96967.93 263123.3 78462.66 126537.1 242126.9 117661.1 228182.8 132641.7 180298.2 z C20 FAME internal standard 151853.5 166172.5 195360.5 169491.8 153349.6 158369.9 179847.4 165944.4 182125.2 173679.4 177651.7 198451.2 164684.4 167306.1 204869 207485.6 173552.8 185553.8 175437.3 171249.9 257194.6 194626.2 211172.1 167011.2 190999.1 186247.2 161186.8 176848 141186.2 162725.2 198567 168298.5 198482.4 147968 188327 D-Sorbitol 6-phosphate 17850.28 18701.64 13319.52 10903.88 16350.24 15764.71 13741.23 17333.11 14591.89 10050.62 10988.5 8033.411 9940.22 9652.22 12196.71 12588.84 9766.066 11361.53 10760.24 10449.48 12.94643 63.22949 24.28764 4677.99 2700.785 2875.601 7669.098 10866.06 2945.235 10447.94 18294.44 7381.477 19374.1 10242.9 10627.73 galactose-6-phosphate 2 17859.4 18680.39 13319.52 10880.07 16357.17 15764.71 13690.42 17046.73 14597.26 10033.31 10988.5 7876.911 9940.22 9648.97 12185.9 12588.84 9767.566 11357.78 10735.74 10449.48 22.85823 42.68217 22.89546 4580.99 2603.033 2475.624 7706.411 10802.06 2731.116 10427.19 18281.75 7350.414 19374.1 10242.9 10574.16 Fructose 6-phosphate_2 46592.03 40042.37 29402.93 46619.56 37828.9 46209.53 24942.37 26736.25 36278.82 15236.17 13854.57 12175.09 17149.55 17790.08 24620.01 23424.99 19053.38 20838.02 18965.29 17846.19 94.1414 117.0494 63.05077 6486.084 6526.142 7558.834 12377.09 25365.6 5874.024 12457.99 37217.83 7062.154 43285.13 18626.68 25420.33 D-Glucosamine 6-phosphate 37673.93 35569.22 27631.3 39959.2 26402.4 35557.45 16001.56 19943.93 24781.22 9931.429 9130.566 5644.974 15176.06 15506.81 19320.91 19410.36 16118.33 17093.06 16961.17 15514.78 21.72855 51.08327 22.89546 1454.646 2660.721 1110.841 5584.137 17760.25 1998.822 9483.043 24310.63 4884.857 34174.83 18140.24 22835.7 Fructose 6-phosphate_3 18777.9 18524.92 12709.07 23015 12387.4 18555.57 8106.256 10717.31 14359.25 6002.617 5304.955 2918.43 8021.829 7491.481 9790.586 10215.54 8491.779 9356.847 8353.849 8572.575 370.0717 438.1593 430.8803 53.37738 1863.736 1431.661 2294 8279.135 1447.993 4336.838 8813.031 1752.106 14585.67 8395.949 10814.94 arachidonic acid 16587.36 6589.646 7443.102 7670.452 15352.79 8061.606 50481.14 23791 22793.9 3235.148 5885.752 8470.95 14313.91 13507.05 17421.19 16163.52 12633.9 13170.12 13146.29 12518.06 169.1383 2173.855 860.0731 7534.644 6129.238 7815.904 11916.26 35493.18 8352.542 12252.78 31240.74 16716.54 7793.726 15106.09 13606.68 uridine minor 27398.19 12153.83 2719.864 2524.909 30341.05 6789.637 49096.06 8396.626 9639.213 2881.074 4016.092 3172.972 6924.489 7179.054 10221.3 8811.71 9560.347 7461.607 8708.638 6658.482 26366.54 23932.09 24910.91 4164.338 7058.708 5264.704 17437.55 39360.56 5848.911 6773.689 50273.09 3971.049 17493.2 4489.769 12713.28 Icosanoic acid 10479.01 8589.448 11752.51 9291.673 11477.53 9811.934 17740.54 10795.77 11994.92 9455.296 9565.632 10979.8 12413.1 12257.72 15698.01 14781.96 13075.04 14435.85 13204.32 12139.57 7699.35 8077.201 8262.295 10039.95 8746.348 12615.67 8318.435 12009.36 9946.38 10658.83 14484.84 10265.14 9583.781 9083.002 12068.04 uridine(1) 185177.3 284527.5 14002.61 71589.29 112556.5 59245.52 124880.9 150801 263682.8 44989.22 97412.96 37456.43 152936.5 154530.7 183156 179898.9 146383.6 170405.3 159756.6 154787.8 665103.1 629659.3 644996.2 68439.73 160840 56422.84 111453.6 323317.7 119308 144608.1 247135.4 34982.22 240252.5 60940.36 329723.3 Uridine(2) 8526.097 10279.61 7394.132 5529.961 8980.305 9370.47 8312.907 10943.06 6248.417 5559.09 6641.573 6186.42 6150.248 6728.281 7049.702 6929.208 6150.832 6539.476 5870.179 6671.978 665138.7 629771.4 645089 7997.35 6712.334 7631.063 8651.56 7598.992 5433.187 8665.64 10524 7246.817 11270.63 6100.13 5668.479 Saccharopine 1439.436 2791.408 1666.646 2449.101 1753.955 1684.332 2676.054 1316.78 2384.684 1641.514 1120.718 1837.716 1640.194 1526.771 1199.661 1518.058 1046.633 1827.85 1835.994 1844.291 53.4457 115.3755 48.66412 336.9685 1190.88 1232.517 2091.422 1618.363 2846.664 2697.448 2737.081 498.4606 829.103 382.9815 582.2121 Uridine(3) 204021 259751.3 192557.5 146971.2 214138.8 203359.6 178161.8 186698 278568.2 134587.3 152689.8 180989.6 156297.8 148352.7 188786 191767.1 126002.9 180241.9 159295.2 160295.5 451.7842 4304.329 418.3987 141064.2 144546.9 119310.6 149871.9 191870 121558.4 207068.4 227438.9 142265.3 210873.2 125443.4 176442.9 5-Hydroxy tryptamine_1 2510.726 1901.086 1829.883 2614.292 2983.079 2915.387 5896.834 2824.669 1824.471 6896.298 6873.152 5956.047 3340.77 3450.15 4639.798 4953.807 4219.259 4014.641 4008.51 3437.047 46.0178 68.71506 45.52058 478.1696 4160.576 7528.065 9598.354 5488.035 7337.343 5039.825 3759.82 491.5599 4929.194 197.9051 1416.204 z C22 FAME internal standard 128993.7 137397.4 168129 150067.3 133275.7 139814.7 155213.3 131736.6 157721 154609 152953.8 178855.6 147260.5 149766.4 182057 174788.5 138057.9 164058.3 152442.9 148706.3 236612.5 165214.7 195436 145354 165077.5 151519.8 137664.6 141020.8 129798.2 141879.7 175648.2 143146.4 168707.8 128748.8 161386.8 TETRACOSANE 1619.4 1585.234 1451.802 1171.46 1045.408 1836.936 2163.281 1892.789 1976.234 1453.811 2795.023 1656.559 2363.942 1797.29 1961.348 2328.675 2093.556 2045.177 1624.939 2098.37 2843.911 2904.136 2790.321 2367.68 1752.471 1738.322 1203.658 1033.418 986.8492 805.2449 1518.348 1216.68 1250.031 1165.837 2140.544 Inosine 667512.1 670374.2 651037.7 654145.3 665015.4 661682.9 641052.6 658742.3 675562.4 582644.8 602283.8 590643.7 633745.7 635629.6 630727.6 638535.5 577111.1 635299.3 629041.1 625729.4 113.0405 452.9412 315.3449 468269.9 551279.9 463604.1 485842.9 650207.6 417717.8 638942.6 670942.8 554971.6 610978.6 620244 653323.1 Sucrose (1) 650.9601 1914.784 3286.189 3539.215 834.5456 1311.489 513.2648 3763.754 1387.225 438.054 2524.375 4804.688 1716.277 2338.664 2306.729 2379.571 200.3276 2918.909 1976.665 2429.974 35.55247 28.35511 27.32866 4607.097 2883.526 1620.946 347.371 963.3735 2278.705 643.9359 664.092 300.3429 1566.168 4203.392 5279.877 Adenosine(1) 272.4392 314.5587 178.297 154.4148 391.0963 286.2402 399.9549 281.2859 261.2296 249.6263 107.2706 295.1858 413.4103 466.8694 342.7447 353.1847 380.9458 553.1116 435.0341 476.398 6.663542 47.46198 14.45938 461.1898 471.6216 328.2023 306.2865 353.4459 256.5751 357.9521 238.3674 846.4306 248.0098 840.5489 663.0013 alpha-Lactose(1) 666675.8 663750.8 666627.4 656170.9 650925.6 667716.4 664609.4 638476.6 671944.1 618831.8 534052.4 628810.9 659322.1 657607 659150.4 660353.8 641244.4 662292.3 659086.4 658198 3977.151 6326.394 5518.595 626755.2 606662.6 589924.7 655529.4 669528.6 446178 673836.9 662715.3 671865.7 666259.9 659280.7 658212.3 Adenosine(2) 676376.6 675968.1 671053.9 653589.4 651888 675486.2 668780.7 627315.6 683647.4 598918.1 484335.7 613719.4 658490 660368.7 665020.1 663829.3 630685.4 665307.3 658985.6 656149.6 41.02691 157.3918 227.2971 605649.3 575840 559183.6 656306.5 677979 370415.1 684883.8 679474.7 675434.6 679215.3 655900.5 658895.3 alpha-Lactose(2) 225427.3 203676.7 143449.3 137101.3 203338.5 217694.4 194319.1 165111.7 192684.8 121876.7 6164.206 136941.8 173930.8 169723.6 179867.8 181434.8 121402.1 189075.2 170953.3 178899.2 5484.189 15666.56 19314.99 188049.6 160929.9 148010.6 192561.4 181312.1 134190 230282.3 237046.8 176954 212869.9 148837 216191.5 Sucrose (2) 1996.879 1129.753 1220.262 1092.777 1601.833 923.9099 970.6988 2080.635 1706.964 1631.782 2369.091 1189.346 3522.875 2885.138 1657.309 1700.636 1182.931 2157.386 2152.414 2588.896 377.9966 936.1819 1433.972 1258.771 3948.84 1047.232 1515.055 852.221 2512.705 1499.875 1341.142 1041.895 1258.433 992.564 1201.737 Cytidine_2 5655.856 5674.022 4187.74 2063.644 6782.604 4248.178 6458.12 3036.69 9736.343 5063.589 2217.828 8309.413 4433.518 3039.184 5748.217 6192.116 2190.148 5946.187 4395.036 4668.421 74.96736 93.54774 87.5713 1362.28 3595.317 4122.605 4462.136 3374.353 4627.436 4469.942 9051.776 4313.569 10984.59 2030.257 2718.553 z C24 FAME internal standard 121842 122810.1 145911.2 138596.9 121387.3 122255.6 140222.9 110221.5 144559.9 138347.8 113552.3 158644.4 132760.4 142276.3 158354.5 154660.9 106837.8 154582 140840.2 141196.7 187149.6 152371.8 171555.8 127812.2 153041.7 123269.4 124168 114678.8 119584 128837.7 153615.8 133138.6 145127.6 111161.1 145224.1 D-(+)-Maltose 210.769 351.7888 507.7601 85.70956 285.7936 322.0288 320.4926 391.1137 1309.954 349.5106 164.8961 282.5524 291.1988 361.7849 472.8115 229.3726 171.9461 285.0325 201.257 359.0103 1441.782 1437.504 1695.618 719.1353 836.6195 889.3331 164.5585 278.4366 156.7211 302.2795 299.5474 421.9675 388.2581 409.5435 942.9309 beta-gentiobiose 839.1163 1024.319 1272.481 1808.968 842.2119 815.8593 1430.12 1337.832 2408.412 1312.508 1915.178 1426.512 3659.786 1073.504 1442.287 1655.236 1250.864 1357.156 1918.434 2172.19 1206.339 1750.793 1595.312 476.5218 1189.324 1491.542 924.976 251.8105 860.7129 1370.243 1162.988 797.9621 1249.453 719.5959 1463.422 nonacosane 2311.516 1799.471 3084.958 1632.823 1691.227 2529.668 3002.032 1414.289 2340.903 1591.666 2211.295 2289.103 2661.468 2134.093 3428.54 2811.882 1856.005 2606.195 2619.326 2076.827 2680.291 3474.996 3426.435 2109.459 2049.899 1849.02 2187.602 1657.615 1892.813 918.0977 2340.62 3967.668 638.2029 3300.594 3324.448 Guanosine 50724.72 57603.46 68441.52 51316.36 46448.11 47643.55 43352.8 31795.27 91522.17 25388.11 20774.22 34071 36894.36 38852.81 42211.01 41618.67 27313.63 41665.75 39461.93 39176.75 27.27696 58.7361 45.06393 17422.42 25160.63 16158.4 23484.92 47978.66 16551.12 46374.05 70192.6 26525.61 35812.64 43846.13 39875.19 lactobionic acid 2 276.157 5310.935 3921.798 6021.412 5916.793 5854.875 13043.87 17222.93 16775.09 2790.19 3478.46 3456.928 5597.262 5963.034 7457.108 7090.465 4268.265 6983.064 6123.374 6067.718 1114.93 997.0228 1054.672 2665.011 2552.911 4333.119 3950.421 4240.523 4628.073 3916.78 17977.88 3885.86 7159.46 3933.852 3969.663 Trehalose 9986.793 7126.481 5516.05 8213.369 8480.418 8400.839 18729.22 24587.47 24207.49 4058.012 5090.034 4623.986 8525.934 8316.218 10065.25 9805.462 5984.524 10322.98 9050.793 9352.194 1409.588 1801.021 1576.648 3256.578 4030.827 5644.374 5569.651 5520.968 6879.31 5585.986 25206.6 5468.921 9926.439 5721.937 5119.481 5-Methylthioadenosine 21112.95 22188.97 16271.58 13209.68 19232.01 15900.4 13900.95 12494.31 8863.973 11013.5 9128.919 11970.09 12509.1 13635.25 16944.14 16265.77 10472.82 15662.15 14363.46 13141.99 10.25536 49.86105 64.15115 12887.88 11537.63 10578.94 11253.25 12698.83 11520.12 16034.15 20776.23 13691.66 21575.12 14100.69 22932.6 Melibiose (1) 2268.649 2700.362 2463.7 2346.898 3227.574 2741.146 2609.869 2223.343 2350.536 1407.198 1591.262 2026.325 2038.136 2940.573 2538.358 2627.856 1542.853 2559.147 2469.11 2753.428 587.2408 561.4163 576.3796 2221.364 1973.897 1808.62 2141.306 1849.388 2573.633 3371.457 4565.732 3233.922 2458.507 1604.865 2277.128 Melibiose (2) 2711.805 2026.966 1893.261 2636.891 2713.513 2472.324 5190.12 6961.802 5828.67 1373.333 1533.199 1642.959 2590.103 2793.948 3175.906 3095.951 1804.599 2902.319 2843.148 2663.428 587.2408 562.7288 576.6296 1332.098 1141.473 1853.849 1708.832 1923.423 2226.082 1715.145 7053.893 1715.359 2978.336 1960.981 2018.71 Uridine 5'-diphosphate_1 61781.97 71081.13 58206.44 48453.04 67440.15 82602.04 40736.38 33755.35 42762.54 52672.62 25584.39 74886.67 33025.56 24614.04 41845.82 50774.09 9952.389 53670.49 36089.94 45831.28 612.8641 798.3387 1283.684 17190.41 27173.76 27243.19 44575.54 27522.98 49503.15 61713.81 44101.21 10749.69 101911.2 8017.825 35143.06 z C26 FAME internal standard 116467.7 120830.6 145628 136378.5 114527.9 118452.2 133259.9 86539.42 134736.6 140412 90226.83 150828.5 126072.8 136312.1 140721.5 144273.9 83588.3 145050.2 134937 136479.4 179528.1 154886.1 169872 123484.1 141644.3 98324.92 118538.3 93086.89 116303.7 115536.6 138924.2 126402 138598 106517.6 141597.5 Inosine 5'-phosphate 206429.4 151801 127672 94296.55 237220.7 155347.2 153569.6 127441.6 42679.88 99444.37 68253.45 143993.2 128317.3 141504.5 147140.7 160447.3 69586.98 166244.6 139054.1 148145.5 47.58059 1441.46 340.8017 192786 182736.9 143017.7 155135.7 110709.4 248164.8 107479.3 107325.5 76840.66 242121.9 73918.12 151852.5 z C28 FAME internal standard 92849.33 95517.23 115386.7 110459.4 91552.84 90660.7 105021.6 55374.18 106479.7 108001.6 55882.1 122779.6 102863.9 109085.8 104889.4 107909.6 52164.33 115955.9 107605.9 107721.6 85415.17 115257.8 119596.4 93956.48 114954.9 65029.03 89704.19 61946.37 96011.41 92026.67 103302.6 100219.9 103431 81014.68 115002.4 cholesterol 675169.8 300821.9 42944.14 13861.73 675543.7 187988.5 680463.4 264844.4 165017.6 23815.94 8711.051 26767.39 476332.8 48.67805 512768.8 523058.9 297555.9 521604.4 484583.8 492557.2 648.566 1094.971 1321.414 71806.99 62071.25 81850.02 647214.5 654607.8 465804.5 112267.8 680725.1 300390.7 579265.9 249925.3 253268.3 107941 cholesterol offRI 675169.8 301267.7 42944.14 14346.92 676707.6 187554.8 680463.4 264844.4 165521.3 23670.44 9031.051 26466.33 476724.5 492555.7 513371.5 523415.1 297571 521870.6 484583.8 491839.8 648.566 1181.647 1321.414 71602.49 62071.25 81850.02 648300.3 654892.3 466609.8 112319.9 681292.9 300765.6 579265.9 249925.3 252732.7 Cholesterol 675.2885 416.3123 528.8666 520.3754 2681.033 2764.482 2245.92 506.2339 3710.158 1913.203 431.9227 465.3614 4777.784 2255.308 2305.497 1542.461 1586.531 2432.16 2053.003 1514.71 189.0614 219.1061 346.6016 559.2679 391.2281 5924.772 1744.297 1748.781 1922.141 361.8968 1341.496 3081.812 701.6661 2788.101 1591.18 dihydrocholesterol 2706.523 517.2396 172.008 35.26302 3067.531 383.9257 4266.885 56.25156 106.6636 43.49924 54.37176 120.7325 884.5843 956.8779 157.2546 1336.843 79.52608 139.2427 25346.2 981.1818 21.07738 47.08321 34.13258 62.08737 248.1404 62.20784 45372.54 47340.23 1097.642 69.78616 4613.787 620.5601 1427.166 49.44909 112.0374 z C30 FAME internal standard 65092.15 69518.59 99322.06 87993.35 63254.74 67868.65 75247.47 37997.88 82270.31 79105.63 35646.58 101561.8 74790.28 81807.28 87702.76 92904.99 30309.36 95293.35 77034.69 84434.84 35128.54 88513.62 89365.16 69886.25 88805.45 46434.27 65839.95 42544.43 73411.26 64369.42 81401.98 77815.47 85363.13 56628.17 95066.98 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Annotation (was a part of the original ID) Retention Index Quant mass pubchem identifier SMILES 3-ETHOXY-2-TRIMETHYLSILOXYPROPENE EI-B; MS 231472.33 174.0125 CRMAIVBWLODODC-UHFFFAOYSA-N CCOCC(=C)O[Si](C)(C)C Glycolic acid(1) GC-EI-TOF; MS; n TMS; RT 229937.41 176.9908 AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O Glycolic acid(2) 232473.47 147.0103 AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O 3-HEXANOL EI-B; MS 232957.11 73.02415 ZOCHHNOQQHDWHG-UHFFFAOYNA-N CCCC(O)CC METHYL BENZOATE EI-B; MS 241303.44 104.9834 QPJVMBTYPHYUOC-UHFFFAOYSA-N COC(=O)c(c1)cccc1 alanine (1) 243600.69 116.0145 QNAYBMKLOCPYGJ-REOHCLBHSA-N C[C@H](N)C(O)=O Hydroxylamine GC-EI-TOF; MS; 3 TMS; BP 255753.41 145.9757 AVXURJPOCDRRFD-UHFFFAOYSA-N NO Alanine (2) 2TMS 253627.34 116.0335 QNAYBMKLOCPYGJ-UHFFFAOYSA-N CC(N)C(O)=O n-Butylamine 256340.77 174.0294 HQABUPZFAYXKJW-UHFFFAOYSA-N CCCCN METHYL HEPTANOATE EI-B; MS 261713.55 87.003 XNCNNDVCAUWAIT-UHFFFAOYSA-N CCCCCCC(=O)OC 2-Hydroxybutyrate 266136.41 131.0257 AFENDNXGAFYKQO-UHFFFAOYSA-N CCC(O)C(O)=O Sarcosine GC-EI-TOF; MS; 2 TMS; BP 268003.97 116.059 FSYKKLYZXJSNPZ-UHFFFAOYSA-N CNCC(O)=O Oxalate 267942.75 189.9925 MUBZPKHOEPUJKR-UHFFFAOYSA-N OC(=O)C(O)=O 133334 TBS 271841.81 146.9957 Z artifact Z artifact 3-TRIMETHYLSILYL-2-TRIMETHYLSILOXYPROPENE EI-B; MS 273654.81 146.9968 CJEVAYSVMDKECV-UHFFFAOYSA-N C=C(C[Si](C)(C)C)O[Si](C)(C)C butyrolactam NIST 277204.78 142.0003 HNJBEVLQSNELDL-UHFFFAOYSA-N OC1=NCCC1 3-hydroxybutyric acid 278212 191.0005 WHBMMWSBFZVSSR-GSVOUGTGSA-N C[C@@H](O)CC(O)=O 4-Hydroxypyridine GC-EI-TOF; MS; n TMS; RT 282466.22 151.9798 GCNTZFIIOFTKIY-UHFFFAOYSA-N Oc(c1)ccnc1 DL-beta-Hydroxybutyric acid GC-EI-TOF; MS; n TMS; RT 283426.88 191.0003 WHBMMWSBFZVSSR-UHFFFAOYNA-N CC(O)CC(O)=O methanolphosphate 292061.38 240.933 CAAULPUQFIIOTL-UHFFFAOYSA-N COP(O)(O)=O Malonic acid GC-EI-TOF; MS; 2 TMS; BP 305118 146.9983 OFOBLEOULBTSOW-UHFFFAOYSA-N OC(=O)CC(O)=O BIS(TERT-BUTYLDIMETHYLSILYL) ETHER EI-B; MS 318726.03 146.9954 FGTJJHCZWOVVNH-UHFFFAOYSA-N CC(C)(C)[Si](C)(C)O[Si](C)(C)C(C)(C)C Valine 2TMS 322156.72 144.0513 KZSNJWFQEVHDMF-UHFFFAOYSA-N CC(C)C(N)C(O)=O z C09 FAME internal standard 323109.28 87.0027 IJXHLVMUNBOGRR-UHFFFAOYSA-N CCCCCCCCC(=O)OC urea(1) 325526.09 188.998 XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N pyrophosphate1 327225.56 109.9685 XPPKVPWEQAFLFU-UHFFFAOYSA-N OP(O)(=O)OP(O)(O)=O urea(2) 327218.62 147 XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N Urea (3) 328413.47 188.9983 XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N urea(4) 332247.72 188.9969 XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N Urea (5) GC-EI-TOF; MS; n TMS; RT 333414.03 188.9969 XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(N)=O serine minor 337302.69 115.9972 MTCFGRXMJLQNBG-REOHCLBHSA-N N[C@@H](CO)C(O)=O oxamic acid 337650.75 189.9979 SOWBFZRMHSNYGE-UHFFFAOYSA-N NC(=O)C(O)=O Benzoic acid GC-EI-TOF; MS; n TMS; RT 339380.28 178.9666 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)c(c1)cccc1 pyrophosphate meox2 340094.59 109.9687 XPPKVPWEQAFLFU-UHFFFAOYSA-N OP(O)(=O)OP(O)(O)=O urea (6) 340254.44 188.9978 XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N ethanolamine 340867.16 299.0833 HZAXFHJVJLSVMW-UHFFFAOYSA-N NCCO Oxamic acid (a) GC-EI-TOF; MS; n TMS; RT 342397.34 189.998 SOWBFZRMHSNYGE-UHFFFAOYSA-N NC(=O)C(O)=O Oxamic acid (b) 343178.97 146.12 SOWBFZRMHSNYGE-UHFFFAOYSA-N NC(=O)C(O)=O phosphate (1) 344706.72 314.0485 NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O leucine 344706.38 158.0602 ROHFNLRQFUQHCH-YFKPBYRVSA-N CC(C)C[C@H](N)C(O)=O Pyrophosphoric acid GC-EI-TOF; MS; n TMS; RT 347460.38 298.9315 XPPKVPWEQAFLFU-UHFFFAOYSA-N OP(O)(=O)OP(O)(O)=O phosphate (2) 349383.91 313.9505 NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O DL-2-PHENYLPROPIONALDEHYDE EI-B; MS 351271.31 73.01278 IQVAERDLDAZARL-UHFFFAOYNA-N O=CC(C)c(c1)cccc1 2-Aminoethanol 352061.03 174.0298 HZAXFHJVJLSVMW-UHFFFAOYSA-N NCCO Leucine 2TMS 355159.28 158.0604 ROHFNLRQFUQHCH-UHFFFAOYSA-N CC(C)CC(N)C(O)=O Glycerol 356438.78 205.0098 PEDCQBHIVMGVHV-UHFFFAOYSA-N OCC(O)CO Phosphate (3) 358025.41 313.9468 NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O phosphate largeDELTA RI 363479.12 313.9833 NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O phosphate (4) 362920.06 298.9574 NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O Methylmalonic acid GC-EI-TOF; MS; 2 TMS; BP 365093.22 146.99 ZIYVHBGGAOATLY-UHFFFAOYSA-N OC(=O)C(C)C(O)=O Isoleucine_2TMS_major 2TMS_major 368176.97 158.0603 AGPKZVBTJJNPAG-UHFFFAOYSA-N CCC(C)C(N)C(O)=O Succinic acid GC-EI-TOF; MS; 2 TMS; BP 369896.72 73.0127 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O Proline 2TMS 370655.41 142.0367 ONIBWKKTOPOVIA-UHFFFAOYSA-N OC(=O)C1CCCN1 glycine 371793.91 248.014 DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(O)=O Glycine 3TMS 376744.72 248.0135 DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(O)=O Succinic acid(or anhydride) 377582.25 246.9621 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O z C10 FAME internal standard 380879.81 87.0027 YRHYCMZPEVDGFQ-UHFFFAOYSA-N CCCCCCCCCC(=O)OC fumaric acid 388439.31 244.95 VZCYOOQTPOCHFL-OWOJBTEDSA-N OC(=O)C=CC(O)=O L-Serine GC-EI-TOF; MS; 3 TMS; n TMS; RT 392219.25 204.026 MTCFGRXMJLQNBG-REOHCLBHSA-N OC[C@H](N)C(O)=O Uracil 393415.66 240.9676 ISAKRJDGNUQOIC-UHFFFAOYSA-N OC1=NC(O)=NC=C1 Fumaric acid 394569.88 244.9496 VZCYOOQTPOCHFL-OWOJBTEDSA-N [H]C(=C([H])C(O)=O)C(O)=O Nonanoric acid(9:0) 401410.88 215.0438 FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(O)=O Serine 3TMS_major 406161.25 204.0277 MTCFGRXMJLQNBG-UHFFFAOYSA-N NC(CO)C(O)=O Alanine (3) 3TMS 406647.94 188.0377 QNAYBMKLOCPYGJ-UHFFFAOYSA-N CC(N)C(O)=O 4-Methylbenzoic acid GC-EI-TOF; MS; n TMS; RT 406730.38 118.992 LPNBBFKOUUSUDB-UHFFFAOYSA-N Cc(c1)ccc(c1)C(O)=O L-Threonine GC-EI-TOF; MS; 3 TMS; BP 408188.34 218.0349 AYFVYJQAPQTCCC-HRFVKAFMSA-N C[C@H](O)[C@H](N)C(O)=O N-Formyl glycine 2TMS_major 413216.31 147.9956 UGJBHEZMOKVTIM-UHFFFAOYSA-N OC=NCC(O)=O 133361 some TBS 415489.75 146.9951 Z artifact Z artifact Threonine 3TMS_major 421424 218.0352 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(O)C(N)C(O)=O Glutaric acid(or anhydride) 426146.31 260.97 JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(O)=O Diethanolamine GC-EI-TOF; MS; 3 TMS; BP 438109.31 129.9695 ZBCBWPMODOFKDW-UHFFFAOYSA-N OCCNCCO beta alanine 439157.72 248.0139 UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(O)=O b-Alanine 3TMS 441713.56 174.0295 UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(O)=O Homoserine 453979.28 218.0345 UKAUYVFTDYCKQA-UHFFFAOYSA-N NC(CCO)C(O)=O malate 459749.34 232.9916 BJEPYKJPYRNKOW-UHFFFAOYNA-N OC(CC(O)=O)C(O)=O Niacinamide GC-EI-TOF; MS; 1 TMS; BP 469244.16 178.9782 DFPAKSUCGFBDDF-UHFFFAOYSA-N NC(=O)c(c1)cncc1 nicotinamide 470741.59 178.9784 DFPAKSUCGFBDDF-UHFFFAOYSA-N OC(=N)C1=CN=CC=C1 Malic acid 474270.91 232.9993 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(CC(O)=O)C(O)=O L-Aspartic acid (1) GC-EI-TOF; MS; 3 TMS; BP 476061.53 232.0083 CKLJMWTZIZZHCS-UHFFFAOYNA-N OC(=O)CC(N)C(O)=O L-Aspartic acid (2) GC-EI-TOF; MS; n TMS; RT 482370.31 232.0082 CKLJMWTZIZZHCS-UHFFFAOYNA-N OC(=O)CC(N)C(O)=O L-5-Oxoproline GC-EI-TOF; MS; 2 TMS; BP 482890.84 156.0096 ODHCTXKNWHHXJC-UHFFFAOYNA-N O=C(C1)NC(C1)C(O)=O GABA (1) GC-EI-TOF; MS; 3 TMS; BP 486611.03 102.0248 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O z C12 FAME internal standard 487124.53 87.00306 UQDUPQYQJKYHQI-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC GABA (2) GC-EI-TOF; MS; n TMS; RT 488761.84 175.03 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O 4-aminobutyric acid minor 489970.97 304.0138 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O Methionine_ 2TMS 490118.06 176.0091 FFEARJCKVFRZRR-UHFFFAOYSA-N CSCCC(N)C(O)=O Aspartic acid 3TMS 491760.25 232.0301 CKLJMWTZIZZHCS-UHFFFAOYSA-N NC(CC(O)=O)C(O)=O 5-Oxoproline 492190.62 156.0287 ODHCTXKNWHHXJC-UHFFFAOYSA-N OC(=O)C1CCC(O)=N1 Pyroglutamic acid 2TMS 494262.12 156.0311 ODHCTXKNWHHXJC-UHFFFAOYSA-N OC(=O)C1CCC(O)=N1 4-Aminobutyric acid 495383.62 304.0155 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O GABA (3) GC-EI-TOF; MS; 3 TMS; BP 498148.62 101.9709 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O creatinine (1) 510948.5 115.0264 DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(O)=NC1=N Creatinine (2) 511245.84 115.0272 DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(O)=NC1=N Threonic acid 513306.94 291.9958 JPIJQSOTBSSVTP-UHFFFAOYSA-N OCC(O)C(O)C(O)=O DL-threo-beta-Methylaspartic acid GC-EI-TOF; MS; 3 TMS; BP 517215.19 246.0176 LXRUAYBIUSUULX-HRFVKAFMSA-N OC(=O)[C@@H](C)[C@H](N)C(O)=O glutamic acid 523218.16 246.0172 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O dithiothreitol 528086.06 179.922 VHJLVAABSRFDPM-IMJSIDKUSA-N O[C@@H](CS)[C@@H](O)CS L-Glutamic acid GC-EI-TOF; MS; 3 TMS; BP 530135.69 246.0173 WHUUTDBJXJRKMK-VKHMYHEASA-N OC(=O)CC[C@H](N)C(O)=O Hypotaurine 531639.56 188.0389 VVIUBCNYACGLLV-UHFFFAOYSA-N NCCS(O)=O Glutamic acid 3TMS 539240.69 246.0221 WHUUTDBJXJRKMK-UHFFFAOYSA-N NC(CCC(O)=O)C(O)=O 4-Hydroxybenzoic acid GC-EI-TOF; MS; n TMS; RT 540930.69 266.9579 FJKROLUGYXJWQN-UHFFFAOYSA-N Oc(c1)ccc(c1)C(O)=O Phenylalanine 2TMS 543969.06 192.0289 COLNVLDHVKWLRT-UHFFFAOYSA-N NC(CC1=CC=CC=C1)C(O)=O N-acetylaspartic acid 546102.06 158.0243 OTCCIMWXFLJLIA-BYPYZUCNSA-N CC(O)=N[C@@H](CC(O)=O)C(O)=O Lauric acid GC-EI-TOF; MS; n TMS; RT 549423.31 116.9806 POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(O)=O Tartaric acid 551647.75 291.9962 FEWJPZIEWOKRBE-UHFFFAOYSA-N OC(C(O)C(O)=O)C(O)=O N-Acetyl aspartic 1_minor 557489.19 158.0249 OTCCIMWXFLJLIA-BYPYZUCNSA-N [H][C@@](CC(O)=O)(N=C(C)O)C(O)=O 2-NAPHTHALENEACETIC ACID TRIMETHYLSILYL ESTER EI-B; MS 557989.12 73.01279 JDDRRLKCWBOIEK-UHFFFAOYSA-N O=C(Cc(c1)cc(c2)c(ccc2)c1)O[Si](C)(C)C N-Acetyl aspartic acid 2_major 563985.88 157.9885 OTCCIMWXFLJLIA-BYPYZUCNSA-N [H][C@@](CC(O)=O)(N=C(C)O)C(O)=O Taurine 567592.56 325.9605 XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O Cysteine sulfinic acid 569205.12 251.9709 ADVPTQAUNPRNPO-UHFFFAOYSA-N NC(CS(O)=O)C(O)=O Ribose 571523.69 217.0042 PYMYPHUHKUWMLA-LMVFSUKVSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C=O z C14 FAME internal standard 582153.38 87.00311 ZAZKJZBWRNNLDS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC Myristic acid methyl ester 582420.75 87.00308 ZAZKJZBWRNNLDS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC 2-Aminoadipic acid 583131.94 260.0263 OYIFNHCXNCRBQI-UHFFFAOYSA-N NC(CCCC(O)=O)C(O)=O cis-Aconitic acid GC-EI-TOF; MS; 3 TMS; BP 588623.56 229.0091 GTZCVFVGUGFEME-UHFFFAOYSA-N OC(=O)CC(C(O)=O)=C([H])C(O)=O Glycerol-2-phosphate+glycerol 3-phosphate 591851.81 242.9477 DHCLVCXQIBBOPH-UHFFFAOYSA-N OCC(CO)OP(O)(O)=O glucose-1-phosphate 593301.56 217.0052 HXXFSFRBOHSIMQ-VFUOTHLCSA-N OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O Arabitol 594281.5 319.0074 HEBKCHPVOIAQTA-QWWZWVQMSA-N [H][C@@](O)(CO)C(O)[C@]([H])(O)CO Ribitol 594573.12 319.0083 HEBKCHPVOIAQTA-UHFFFAOYSA-N OCC(O)C(O)C(O)CO phosphoethanolamine 601595.88 298.9298 SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(O)(O)=O 3-phosphoglycerate 608083.56 298.9333 OSJPPGNTCRNQQC-UHFFFAOYNA-N OC(COP(O)(O)=O)C(O)=O (-)-Shikimic acid GC-EI-TOF; MS; 4 TMS; BP 610467 73.01299 JXOHGGNKMLTUBP-UHFFFAOYNA-N OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 Glutamine 3TMS 610304.5 156.0123 ZDXPYRJPNDTMRX-UHFFFAOYSA-N NC(CCC(O)=N)C(O)=O N-Acety glutamate 611339 216.0026 RFMMMVDNIPUKGG-UHFFFAOYSA-N CC(O)=NC(CCC(O)=O)C(O)=O Xylonic acid 612624.19 291.9958 QXKAIJAYHKCRRA-NUNKFHFFSA-N [H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(O)=O 1,4-Benzenedicarboxylic acid 616571.69 294.9405 KKEYFWRCBNTPAC-UHFFFAOYSA-N OC(=O)C1=CC=C(C=C1)C(O)=O O-Phosphoethanolamine 617290.12 298.9375 SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(O)(O)=O Hypoxanthine 626473.75 264.9675 FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1N=CN2 Cadaverine GC-EI-TOF; MS; 4 TMS; BP 631723.81 174.15 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN Isocitric acid+Citric acid 632981.81 272.9685 ODBLHEXUDAPZAU-UHFFFAOYSA-N & KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(C(CC(O)=O)C(O)=O)C(O)=O & C(C(=O)O)C(CC(=O)O)(C(=O)O)O 3,4-Dihydrophenylacetic acid 634848.25 178.967 CFFZDZCDUFSOFZ-UHFFFAOYSA-N OC(=O)CC1=CC(O)=C(O)C=C1 TRIDECANOIC ACID TRIMETHYLSILYL ESTER EI-B; MS 636650.69 74.99715 UZUTZCYXYDHJAT-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)O[Si](C)(C)C Myristic acid (1) 637317.31 285.1042 TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)=O myristic acid (2) 636358.94 116.9816 TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)=O O-Phospho serine 640525.56 355.9599 BZQFBWGGLXLEPQ-UHFFFAOYSA-N NC(COP(O)(O)=O)C(O)=O 5-Aminolevulinic acid GC-EI-TOF 644024.25 174.0297 ZGXJTSGNIOSYLO-UHFFFAOYSA-N NCC(=O)CCC(O)=O dehydroascorbic acid 2 646435.44 172.9803 SBJKKFFYIZUCET-JLAZNSOCSA-N OC[C@H](O)[C@H]1OC(=O)C(=O)C1=O D-(+)-Mannose GC-EI-TOF 647083.69 205.0044 WQZGKKKJIJFFOK-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(O)C(O)1 1,5-Anhydeo glucitol 647573.31 217.0041 MPCAJMNYNOGXPB-SLPGGIOYSA-N [H][C@]1(O)CO[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O Adenine 651641.31 263.9841 GFFGJBXGBJISGV-UHFFFAOYSA-N NC1=C2N=CN=C2NC=N1 L-Iditol GC-EI-TOF; MS; n TMS; BP 653665.19 73.01234 FBPFZTCFMRRESA-UNTFVMJOSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO beta-D-(+)-Glucose GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP 652953.56 217.0033 WQZGKKKJIJFFOK-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(O)C(O)1 Sebacic acid GC-EI-TOF; n TMS; RT 657254.69 331.02 CXMXRPHRNRROMY-UHFFFAOYSA-N OC(=O)CCCCCCCCC(O)=O D-(+)-Galactose GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP 658716.81 73.01265 WQZGKKKJIJFFOK-SVZMEOIVSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 Psicose_2_major+Tagatose_2_major 659115.19 307.0125 BJHIKXHVCXFQLS-PQLUHFTBSA-N & BJHIKXHVCXFQLS-UHFFFAOYSA-N [H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)C(=O)CO & C(C(C(C(C(=O)CO)O)O)O)O Sorbose_2 663298.12 217.0041 BJHIKXHVCXFQLS-PYWDMBMJSA-N [H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C(=O)CO Galactitol GC-EI-TOF; n TMS; RT 667718.12 319.0063 FBPFZTCFMRRESA-UHFFFAOYNA-N OCC([H])(O)C([H])(O)C([H])(O)C([H])(O)CO z C16 FAME internal standard 667462.88 87.0032 FLIACVVOZYBSBS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC Galactose_1 670553 319.0058 WQZGKKKJIJFFOK-SVZMEOIVSA-N [H]C1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O Lysine 4TMS 673399.25 317.076 KDXKERNSBIXSRK-UHFFFAOYSA-N NCCCCC(N)C(O)=O D-(+)-Galactosamine GC-EI-TOF; MS; 5 TMS; BP 673657.06 159.0438 MSWZFWKMSRAUBD-GASJEMHNSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 Histidine 3TMS 674280.25 154.0186 HNDVDQJCIGZPNO-YFKPBYRVSA-N [H][C@](N)(CC1=CN=CN1)C(O)=O Pentadecanoic acid(15:0) 677206.75 116.9798 WQEPLUUGTLDZJY-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)=O Galactose_2+Glucose_2 677711.44 319.01 WQZGKKKJIJFFOK-SVZMEOIVSA-N & WQZGKKKJIJFFOK-GASJEMHNSA-N [H]C1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O & C(C1C(C(C(C(O1)O)O)O)O)O Tyrosine 680976.25 217.9999 OUYCCCASQSFEME-UHFFFAOYSA-N NC(CC1=CC=C(O)C=C1)C(O)=O D-(+)-Galacturonic acid GC-EI-TOF; MS; 5 TMS; BP 682834 73.01267 AEMOLEFTQBMNLQ-YMDCURPLSA-N OC(=O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 heptadecane 686550.75 99.07 NDJKXXJCMXVBJW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC Mannitol 687600.69 319.0063 FBPFZTCFMRRESA-KVTDHHQDSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO mannonic acid NIST 689657 332.9758 RGHNJXZEOKUKBD-MBMOQRBOSA-N OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O Ascorbic acid 688432.81 331.9751 CIWBSHSKHKDKBQ-JLAZNSOCSA-N [H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1O Pantothenate 703390.5 290.9938 GHOKWGTUZJEAQD-ZETCQYMHSA-N [H][C@](O)(C(O)=NCCC(O)=O)C(C)(C)CO Xanthine 714316.31 352.9604 LRFVTYWOQMYALW-UHFFFAOYSA-N OC1=NC2=C(N=CN2)C(O)=N1 palmitic acid (1) 716158.44 116.9802 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O Palmitic acid (2) GC-EI-TOF; MS; 1 TMS; BP 716556.19 313.1114 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O palmitic acid (3) 716816.19 313.1143 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O Gluconic acid 719692.56 332.9784 RGHNJXZEOKUKBD-SQOUGZDYSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O inositol 723204 317.9987 CDAISMWEOUEBRE-UHFFFAOYSA-N OC1C(O)C(O)C(O)C(O)C1O D-Ribose 5-phosphate GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP 733511.75 314.9528 KTVPXOYAKDPRHY-SOOFDHNKSA-N OC(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O N-Acetyl glucosamine 1_major 743517.31 287.971 OVRNDRQMDRJTHS-RTRLPJTCSA-N [H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O z C18 FAME internal standard 747426.44 87.00304 HPEUJPJOZXNMSJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC Inositol 749084.56 318.0253 CDAISMWEOUEBRE-UHFFFAOYSA-N OC1C(O)C(O)C(O)C(O)C1O Arabinose-5-phosphate_2 753791.56 116.9809 PPQRONHOSHZGFQ-WDCZJNDASA-N [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C=O Ribulose 5-phosphate_2+Xylulose 5-phosphate_2 758113.62 356.9439 FNZLKVNUWIIPSJ-UHNVWZDZSA-N & FNZLKVNUWIIPSJ-RFZPGFLSSA-N [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CO & C(C(C(C(=O)CO)O)O)OP(=O)(O)O Oleic acid GC-EI-TOF; MS; 1 TMS; BP 781222.62 339.1123 ZQPPMHVWECSIRJ-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(O)=O Elaidic acid GC-EI-TOF; MS; n TMS; RT 783558.94 128.9755 ZMXIYERNXPIYFR-UHFFFAOYSA-N CCc(c1)c(c2)c(ccc2)cc1 Tryptamine_1 786278.31 173.9932 APJYDQYYACXCRM-UHFFFAOYSA-N NCCC1=CNC2=CC=CC=C12 Stearic acid GC-EI-TOF; MS; 1 TMS; BP 790086.31 116.9868 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O Stearic acid(17:0) 791221.81 116.9812 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O Tryptophan 3TMS 791143.88 202.0086 QIVBCDIJIAJPQS-VIFPVBQESA-N [H][C@](N)(CC1=CNC2=CC=CC=C12)C(O)=O z C20 FAME internal standard 819966.81 87.0031 QGBRLVONZXHAKJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)OC D-Sorbitol 6-phosphate GC-EI-TOF; MS; n TMS; RT 826161.25 386.9588 GACTWZZMVMUKNG-SLPGGIOYSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O galactose-6-phosphate 2 827431.81 386.9579 NBSCHQHZLSJFNQ-SVZMEOIVSA-N OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O Fructose 6-phosphate_2 828876.75 314.9587 GSXOAOHZAIYLCY-HSUXUTPPSA-N [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO D-Glucosamine 6-phosphate GC-EI-TOF; MS; n TMS; RT 829627 386.9586 XHMJOUIAFHJHBW-IVMDWMLBSA-N OC(O1)[C@H](N)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O Fructose 6-phosphate_3 833720.62 314.9536 GSXOAOHZAIYLCY-HSUXUTPPSA-N [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO arachidonic acid 836222.81 91.0112 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCCC=C/CC=C/CC=C/CC=C/CCCC(O)=O uridine minor 854637.38 217.0038 DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(O)=NC1=O Icosanoic acid GC-EI-TOF; MS; n TMS; RT 857529.31 116.9806 VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)=O uridine(1) 860305.94 217.0043 DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(O)=NC1=O Uridine(2) GC-EI-TOF; MS; 3 TMS; BP 863247.88 217 DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2 Saccharopine 1_major 868030.88 156.0454 ZDGJAHTZVHVLOT-YUMQZZPRSA-N [H][C@](N)(CCCCN[C@@]([H])(CCC(O)=O)C(O)=O)C(O)=O Uridine(3) 4TMS 870853.31 217.0042 DRTQHJPVMGBUCF-XVFCMESISA-N [H][C@]1(CO)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O 5-Hydroxy tryptamine_1 873505.69 174.0297 URKOMYMAXPYINW-UHFFFAOYSA-N OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12 z C22 FAME internal standard 886482.25 87.00301 QSQLTHHMFHEFIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC TETRACOSANE EI-B; MS 908029.75 85.061 POOSGDOYLQNASK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC Inosine 910573.94 230.0072 UGQMRVRMYYASKQ-KQYNXXCUSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O Sucrose (1) GC-EI-TOF; MS; 8 TMS; BP 912704.5 270.9705 CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 Adenosine(1) GC-EI-TOF; MS; 4 TMS; BP 917616.69 235.9819 OIRDTQYFTABQOQ-KQYNXXCUSA-N OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 alpha-Lactose(1) GC-EI-TOF; MS; 8 TMS; 1 MEOX; BP 930773.94 73.01289 GUBGYTABKSRVRQ-XLOQQCSPSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@@H](O)O2 Adenosine(2) 930064 235.9879 OIRDTQYFTABQOQ-KQYNXXCUSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O alpha-Lactose(2) GC-EI-TOF; MS; 8 TMS; 1 MEOX; BP 935515.69 191.0025 GUBGYTABKSRVRQ-XLOQQCSPSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@@H](O)O2 Sucrose (2) 939907.5 270.9901 CZMRCDWAGMRECN-UGDNZRGBSA-N [H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O Cytidine_2 947809.94 222.9707 UHDGCWIWMRVCDJ-XVFCMESISA-N [H][C@]1(CO)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O z C24 FAME internal standard 948833.25 87.00297 XUDJZDNUVZHSKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC D-(+)-Maltose GC-EI-TOF; MS; n TMS; RT 953621 204 GUBGYTABKSRVRQ-PICCSMPSSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)C(O)O2 beta-gentiobiose 963460.25 204 DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O nonacosane 968507.94 85.0609 IGGUPRCHHJZPBS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCC Guanosine 972210.56 323.977 NYHBQMYGNKIUIF-UUOKFMHZSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O lactobionic acid 2 972418.19 204.003 JYTUSYBCFIZPBE-AMTLMPIISA-N OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O Trehalose 973350.44 360.9966 HDTRYLNUVZCQOY-LIZSDCNHSA-N [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O 5-Methylthioadenosine 977439.69 235.9839 WUUGFSXJNOTRMR-IOSLPCCCSA-N [H][C@]1(CSC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O Melibiose (1) GC-EI-TOF; MS; n TMS; RT 979513.5 360.9956 DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 Melibiose (2) GC-EI-TOF; MS; 8 TMS; 1 MEOX; BP 981828.56 360.9968 DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 Uridine 5'-diphosphate_1 997161.81 168.9872 XCCTYIAWTASOJW-XVFCMESISA-N [H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O z C26 FAME internal standard 1007044.44 87.00296 VHUJBYYFFWDLNM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC Inosine 5'-phosphate 1036389.44 168.9871 GRSZFWQUAKGDAV-KQYNXXCUSA-N [H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O z C28 FAME internal standard 1061758 87.00293 ZKHOYAKAFALNQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC cholesterol 1079698.88 129.0109 HVYWMOMLDIMFJA-DPAQBDIFSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 107941 cholesterol offRI 1080274.62 129.0121 HVYWMOMLDIMFJA-DPAQBDIFSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C Cholesterol 1081494.75 129.046 HVYWMOMLDIMFJA-DPAQBDIFSA-N [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C dihydrocholesterol 1084137.88 215.0773 QYIXCDOBOSTCEI-FBVYSKEZSA-N CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C z C30 FAME internal standard 1112885.38 87.00288 BIRUBGLRQLAEFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC METABOLITES_END #END