#METABOLOMICS WORKBENCH Sid_lab_20230426_005456 DATATRACK_ID:3894 STUDY_ID:ST002587 ANALYSIS_ID:AN004259 VERSION 1 CREATED_ON 05-22-2023 #PROJECT PR:PROJECT_TITLE Alanine supplementation exploits glutamine dependency induced by SMARCA4/2-loss PR:PROJECT_SUMMARY SMARCA4 (BRG1) and SMARCA2 (BRM) are the two paralogous ATPases of the SWI/SNF PR:PROJECT_SUMMARY chromatin remodeling complexes frequently inactivated in cancers.we uncover that PR:PROJECT_SUMMARY SMARCA4/2-loss represses expression of the glucose transporter GLUT1, causing PR:PROJECT_SUMMARY reduced glucose uptake and glycolysis accompanied with increased dependency on PR:PROJECT_SUMMARY oxidative phosphorylation (OXPHOS); adapting to this, these SMARCA4/2-deficient PR:PROJECT_SUMMARY cells rely on elevated SLC38A2, an amino acid transporter, to increase glutamine PR:PROJECT_SUMMARY import for fueling OXPHOS. Consequently, SMARCA4/2-deficient cells and tumors PR:PROJECT_SUMMARY are highly sensitive to inhibitors targeting OXPHOS or glutamine metabolism. PR:PROJECT_SUMMARY Furthermore, supplementation of alanine, also imported by SLC38A2, restricts PR:PROJECT_SUMMARY glutamine uptake through competition and selectively induces death in PR:PROJECT_SUMMARY SMARCA4/2-deficient cancer cells. At a clinically relevant dose, alanine PR:PROJECT_SUMMARY supplementation synergizes with OXPHOS inhibition or conventional chemotherapy PR:PROJECT_SUMMARY eliciting marked antitumor activity in patient-derived xenografts. Our findings PR:PROJECT_SUMMARY reveal multiple druggable vulnerabilities of SMARCA4/2-loss exploiting a PR:PROJECT_SUMMARY GLUT1/SLC38A2-mediated metabolic shift. Particularly, unlike dietary deprivation PR:PROJECT_SUMMARY approaches, alanine supplementation can be readily applied to current regimens PR:PROJECT_SUMMARY for better treatment of these aggressive cancers. PR:INSTITUTE McGill University PR:DEPARTMENT Biochemistry PR:LABORATORY Sidong Huang Lab PR:LAST_NAME Fu PR:FIRST_NAME Zheng PR:ADDRESS McIntyre Medical Sciences Building PR:EMAIL zheng.fu2@mail.mcgill.ca PR:PHONE 5145869072 PR:DOI http://dx.doi.org/10.21228/M8R72W #STUDY ST:STUDY_TITLE Stable isotope tracer analysis (SITA) using 13C6-glucose and 13C5-glutamine ST:STUDY_TITLE measured by GC/MS in H1703 cells ± SMARCA4/A2 restoration ST:STUDY_SUMMARY SMARCA4/2-loss drives the metabolic shift preferring glutamine than glucose to ST:STUDY_SUMMARY sustain the TCA cycle. SITA using 13C6-glucose confirmed that glucose uptake was ST:STUDY_SUMMARY increased in H1703 cells upon SMARCA4/A2-restoration. Conversely, the ST:STUDY_SUMMARY 13C5-glutamine SITA in H1703 cells revealed that SMARCA4/A2-restoration ST:STUDY_SUMMARY decreased glutamine uptake and utilization via glutaminolysis to fuel the TCA ST:STUDY_SUMMARY cycle as indicated by reduced glutamine metabolites (glutamate, α-KG, ST:STUDY_SUMMARY metabolites) and TCA cycle intermediates (succinate, fumarate, malate, ST:STUDY_SUMMARY aspartate, metabolites) ST:INSTITUTE McGill University ST:DEPARTMENT Biochemistry ST:LABORATORY Sidong Huang Lab ST:LAST_NAME Fu ST:FIRST_NAME Zheng ST:ADDRESS McIntyre Medical Sciences Building, 3655 promenade Sir-William-Osler ST:EMAIL zheng.fu2@mail.mcgill.ca ST:PHONE 5143985446 ST:SUBMIT_DATE 2023-04-26 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 41_Ala_C13_Gln_1 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=41_ALA_C13_GLN_1_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 42_Ala_C13_Gln_2 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=42_ALA_C13_GLN_2_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 43_Ala_C13_Gln_3 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=43_ALA_C13_GLN_3_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 44_Ala_C13_Gln_4 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=44_ALA_C13_GLN_4_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 45_Ala_Gln Treatment:Alanine 18h and Glutamine 60min RAW_FILE_NAME=45_ALA_GLN_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 1_C13_Glu_1 Treatment:C13 Glucose 30min RAW_FILE_NAME=1_C13_GLU_1_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 2_C13_Glu_2 Treatment:C13 Glucose 30min RAW_FILE_NAME=2_C13_GLU_2_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 3_C13_Glu_3 Treatment:C13 Glucose 30min RAW_FILE_NAME=3_C13_GLU_3_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 4_C13_Glu_4 Treatment:C13 Glucose 30min RAW_FILE_NAME=4_C13_GLU_4_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 21_C13_Gln_1 Treatment:C13 Glutamine 60min RAW_FILE_NAME=21_C13_GLN_1_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 22_C13_Gln_2 Treatment:C13 Glutamine 60min RAW_FILE_NAME=22_C13_GLN_2_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 23_C13_Gln_3 Treatment:C13 Glutamine 60min RAW_FILE_NAME=23_C13_GLN_3_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 24_C13_Gln_4 Treatment:C13 Glutamine 60min RAW_FILE_NAME=24_C13_GLN_4_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 5_Glu Treatment:Glucose 30min RAW_FILE_NAME=5_GLU_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 25_Gln Treatment:Glutamine 60min RAW_FILE_NAME=25_GLN_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 11_A2_C13_Glu_1 Treatment:SMACA2 restoration + C13 Glucose 30min RAW_FILE_NAME=11_A2_C13_GLU_1_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 12_A2_C13_Glu_2 Treatment:SMACA2 restoration + C13 Glucose 30min RAW_FILE_NAME=12_A2_C13_GLU_2_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 13_A2_C13_Glu_3 Treatment:SMACA2 restoration + C13 Glucose 30min RAW_FILE_NAME=13_A2_C13_GLU_3_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 14_A2_C13_Glu_4 Treatment:SMACA2 restoration + C13 Glucose 30min RAW_FILE_NAME=14_A2_C13_GLU_4_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 31_A2_C13_Gln_1 Treatment:SMACA2 restoration + C13 Glutamine 60min RAW_FILE_NAME=31_A2_C13_GLN_1_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 32_A2_C13_Gln_2 Treatment:SMACA2 restoration + C13 Glutamine 60min RAW_FILE_NAME=32_A2_C13_GLN_2_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 33_A2_C13_Gln_3 Treatment:SMACA2 restoration + C13 Glutamine 60min RAW_FILE_NAME=33_A2_C13_GLN_3_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 34_A2_C13_Gln_4 Treatment:SMACA2 restoration + C13 Glutamine 60min RAW_FILE_NAME=34_A2_C13_GLN_4_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 15_A2_Glu Treatment:SMACA2 restoration + Glucose 30min RAW_FILE_NAME=15_A2_GLU_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 35_A2_Gln Treatment:SMACA2 restoration + Glutamine 60min RAW_FILE_NAME=35_A2_GLN_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 16_A4A2_C13_Glu_1 Treatment:SMACA4 and A2 restoration + C13 Glucose 30min RAW_FILE_NAME=16_A4A2_C13_GLU_1_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 17_A4A2_C13_Glu_2 Treatment:SMACA4 and A2 restoration + C13 Glucose 30min RAW_FILE_NAME=17_A4A2_C13_GLU_2_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 18_A4A2_C13_Glu_3 Treatment:SMACA4 and A2 restoration + C13 Glucose 30min RAW_FILE_NAME=18_A4A2_C13_GLU_3_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 19_A4A2_C13_Glu_4 Treatment:SMACA4 and A2 restoration + C13 Glucose 30min RAW_FILE_NAME=19_A4A2_C13_GLU_4_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 36_A4A2_C13_Gln_1 Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min RAW_FILE_NAME=36_A4A2_C13_GLN_1_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 37_A4A2_C13_Gln_2 Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min RAW_FILE_NAME=37_A4A2_C13_GLN_2_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 38_A4A2_C13_Gln_3 Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min RAW_FILE_NAME=38_A4A2_C13_GLN_3_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 39_A4A2_C13_Gln_4 Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min RAW_FILE_NAME=39_A4A2_C13_GLN_4_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 20_A4A2_Glu Treatment:SMACA4 and A2 restoration + Glucose 30min RAW_FILE_NAME=20_A4A2_GLU_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 40_A4A2_Gln Treatment:SMACA4 and A2 restoration + Glutamine 60min RAW_FILE_NAME=40_A4A2_GLN_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 6_A4_C13_Glu_1 Treatment:SMACA4 restoration + C13 Glucose 30min RAW_FILE_NAME=6_A4_C13_GLU_1_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 7_A4_C13_Glu_2 Treatment:SMACA4 restoration + C13 Glucose 30min RAW_FILE_NAME=7_A4_C13_GLU_2_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 8_A4_C13_Glu_3 Treatment:SMACA4 restoration + C13 Glucose 30min RAW_FILE_NAME=8_A4_C13_GLU_3_031122_01.mzXML SUBJECT_SAMPLE_FACTORS - 9_A4_C13_Glu_4 Treatment:SMACA4 restoration + C13 Glucose 30min RAW_FILE_NAME=9_A4_C13_GLU_4_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 26_A4_C13_Gln_1 Treatment:SMACA4 restoration + C13 Glutamine 60min RAW_FILE_NAME=26_A4_C13_GLN_1_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 27_A4_C13_Gln_2 Treatment:SMACA4 restoration + C13 Glutamine 60min RAW_FILE_NAME=27_A4_C13_GLN_2_171122_01.mzXML SUBJECT_SAMPLE_FACTORS - 28_A4_C13_Gln_3 Treatment:SMACA4 restoration + C13 Glutamine 60min RAW_FILE_NAME=28_A4_C13_GLN_3_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 29_A4_C13_Gln_4 Treatment:SMACA4 restoration + C13 Glutamine 60min RAW_FILE_NAME=29_A4_C13_GLN_4_151122_01.mzXML SUBJECT_SAMPLE_FACTORS - 10_A4_Glu Treatment:SMACA4 restoration + Glucose 30min RAW_FILE_NAME=10_A4_GLU_011122_01.mzXML SUBJECT_SAMPLE_FACTORS - 30_A4_Gln Treatment:SMACA4 restoration + Glutamine 60min RAW_FILE_NAME=30_A4_GLN_171122_01.mzXML #COLLECTION CO:COLLECTION_SUMMARY H1703 with or without SMARCA4/A2 restoration cells were plated in RPMI CO:COLLECTION_SUMMARY supplemented with 6% dialyzed FBS (Wisent Bio, Cat# 080-950) at ~80% confluency CO:COLLECTION_SUMMARY the day before experiments. For isotope metabolic tracing, media was replaced CO:COLLECTION_SUMMARY with glutamine- or glucose-free RPMI supplemented with 6% dialyzed FBS and CO:COLLECTION_SUMMARY 13C5-glutamine or 13C6-glucose (Cambridge Isotopes Laboratories, Tewksbury, MA) CO:COLLECTION_SUMMARY for 1 hr or 0.5 hr, respectively. In addition, dishes were kept in unlabeled CO:COLLECTION_SUMMARY media as control. Cells were washed twice in cold saline solution (NaCl, CO:COLLECTION_SUMMARY 0.9 g/l) and metabolites were extracted with 1 ml 80% ice-cold methanol (GC/MS CO:COLLECTION_SUMMARY grade). CO:SAMPLE_TYPE Ovarian cancer cells #TREATMENT TR:TREATMENT_SUMMARY H1703 with or without SMARCA4/A2 restoration cells were plated in RPMI TR:TREATMENT_SUMMARY supplemented with 6% dialyzed FBS (Wisent Bio, Cat# 080-950) at ~80% confluency TR:TREATMENT_SUMMARY the day before experiments. For isotope metabolic tracing, media was replaced TR:TREATMENT_SUMMARY with glutamine- or glucose-free RPMI supplemented with 6% dialyzed FBS and TR:TREATMENT_SUMMARY 13C5-glutamine or 13C6-glucose (Cambridge Isotopes Laboratories, Tewksbury, MA) TR:TREATMENT_SUMMARY for 1 hr or 0.5 hr, respectively. In addition, dishes were kept in unlabeled TR:TREATMENT_SUMMARY media as control. Cells were washed twice in cold saline solution (NaCl, TR:TREATMENT_SUMMARY 0.9 g/l) and metabolites were extracted with 1 ml 80% ice-cold methanol (GC/MS TR:TREATMENT_SUMMARY grade). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were washed twice in cold saline solution (NaCl, 0.9 g/l) and SP:SAMPLEPREP_SUMMARY metabolites were extracted with 1 ml 80% ice-cold methanol (GC/MS grade). After SP:SAMPLEPREP_SUMMARY 2 rounds 10 min sets of sonication (30 seconds on/30 seconds off at high SP:SAMPLEPREP_SUMMARY intensity) on slurry ice using a Bioruptor UCD-200 sonicator, the homogenates SP:SAMPLEPREP_SUMMARY were centrifuged at 14,000 × g at 4 °C for 10 min. Supernatants were SP:SAMPLEPREP_SUMMARY collected and supplemented with internal control (800 ng myristic acid-D27) and SP:SAMPLEPREP_SUMMARY dried in a cold vacuum centrifuge (Labconco) overnight. The dried pellets were SP:SAMPLEPREP_SUMMARY reconstituted with 30 μL of 10 mg/mL methoxyamine-HCl in pyridine, and SP:SAMPLEPREP_SUMMARY incubated for 30 min at room temperature. Samples were then derivatized with SP:SAMPLEPREP_SUMMARY MTBSTFA for 30 min at 70 °C. A volume of 1 μL of sample was injected SP:SAMPLEPREP_SUMMARY splitless with an inlet temperature of 280 oC into the GC (7890, Agilent)/MS SP:SAMPLEPREP_SUMMARY (5975C, Agilent) instrument. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) CH:COLUMN_TEMPERATURE 60-320 CH:FLOW_GRADIENT None CH:FLOW_RATE 0.69 ml/min CH:SOLVENT_A None CH:SOLVENT_B None CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5975C MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:MS_COMMENTS A volume of 1 μL of sample was injected splitless with an inlet temperature MS:MS_COMMENTS of 280 oC into the GC (7890, Agilent)/MS (5975C, Agilent) instrument. MS:MS_COMMENTS Metabolites were resolved by separation on DB-5MS+DG (30 m x 250 µm x 0.25 µm) MS:MS_COMMENTS capillary column (Agilent J&W, Santa Clara, CA, USA). Helium was used as the MS:MS_COMMENTS carrier gas with a flow rate such that myristic-d27 acid eluted at approximately MS:MS_COMMENTS 18 min. The quadrupole was set at 150 ˚C, the source was at 230 °C and the MS:MS_COMMENTS GC/MS interface was at 320 ˚C. The oven program started at 60 ˚C held for 1 MS:MS_COMMENTS min, then increased at a rate of 10 ˚C/min until 320 ˚C. Bake-out was at 320 MS:MS_COMMENTS ˚C for 9 min. Metabolites were ionized by electron impact at 70 eV. All samples MS:MS_COMMENTS were injected three times: twice using scan (50-1000 m/z) mode (1x and 25x MS:MS_COMMENTS dilution for steady-state samples or 1x and 24x dilution for tracer samples) and MS:MS_COMMENTS once using selected ion monitoring (SIM) mode. All of the metabolites described MS:MS_COMMENTS in this study were validated against authentic standards confirming mass spectra MS:MS_COMMENTS and retention times. Integration of ion intensities was accomplished using Mass MS:MS_COMMENTS Hunter Quant (Agilent). Generally, M-57+. Ions (and isotopes) were analyzed. MS:MS_COMMENTS Mass isotopomer distribution analysis was carried out using in-house software MS:MS_COMMENTS using an in-house algorithm adapted from Nanchen et al as previously described. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples 41_Ala_C13_Gln_1 42_Ala_C13_Gln_2 43_Ala_C13_Gln_3 44_Ala_C13_Gln_4 45_Ala_Gln 1_C13_Glu_1 2_C13_Glu_2 3_C13_Glu_3 4_C13_Glu_4 21_C13_Gln_1 22_C13_Gln_2 23_C13_Gln_3 24_C13_Gln_4 5_Glu 25_Gln 11_A2_C13_Glu_1 12_A2_C13_Glu_2 13_A2_C13_Glu_3 14_A2_C13_Glu_4 31_A2_C13_Gln_1 32_A2_C13_Gln_2 33_A2_C13_Gln_3 34_A2_C13_Gln_4 15_A2_Glu 35_A2_Gln 16_A4A2_C13_Glu_1 17_A4A2_C13_Glu_2 18_A4A2_C13_Glu_3 19_A4A2_C13_Glu_4 36_A4A2_C13_Gln_1 37_A4A2_C13_Gln_2 38_A4A2_C13_Gln_3 39_A4A2_C13_Gln_4 20_A4A2_Glu 40_A4A2_Gln 6_A4_C13_Glu_1 7_A4_C13_Glu_2 8_A4_C13_Glu_3 9_A4_C13_Glu_4 26_A4_C13_Gln_1 27_A4_C13_Gln_2 28_A4_C13_Gln_3 29_A4_C13_Gln_4 10_A4_Glu 30_A4_Gln Factors Treatment:Alanine 18h and C13 Glutamine 60min Treatment:Alanine 18h and C13 Glutamine 60min Treatment:Alanine 18h and C13 Glutamine 60min Treatment:Alanine 18h and C13 Glutamine 60min Treatment:Alanine 18h and Glutamine 60min Treatment:C13 Glucose 30min Treatment:C13 Glucose 30min Treatment:C13 Glucose 30min Treatment:C13 Glucose 30min Treatment:C13 Glutamine 60min Treatment:C13 Glutamine 60min Treatment:C13 Glutamine 60min Treatment:C13 Glutamine 60min Treatment:Glucose 30min Treatment:Glutamine 60min Treatment:SMACA2 restoration + C13 Glucose 30min Treatment:SMACA2 restoration + C13 Glucose 30min Treatment:SMACA2 restoration + C13 Glucose 30min Treatment:SMACA2 restoration + C13 Glucose 30min Treatment:SMACA2 restoration + C13 Glutamine 60min Treatment:SMACA2 restoration + C13 Glutamine 60min Treatment:SMACA2 restoration + C13 Glutamine 60min Treatment:SMACA2 restoration + C13 Glutamine 60min Treatment:SMACA2 restoration + Glucose 30min Treatment:SMACA2 restoration + Glutamine 60min Treatment:SMACA4 and A2 restoration + C13 Glucose 30min Treatment:SMACA4 and A2 restoration + C13 Glucose 30min Treatment:SMACA4 and A2 restoration + C13 Glucose 30min Treatment:SMACA4 and A2 restoration + C13 Glucose 30min Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min Treatment:SMACA4 and A2 restoration + C13 Glutamine 60min Treatment:SMACA4 and A2 restoration + Glucose 30min Treatment:SMACA4 and A2 restoration + Glutamine 60min Treatment:SMACA4 restoration + C13 Glucose 30min Treatment:SMACA4 restoration + C13 Glucose 30min Treatment:SMACA4 restoration + C13 Glucose 30min Treatment:SMACA4 restoration + C13 Glucose 30min Treatment:SMACA4 restoration + C13 Glutamine 60min Treatment:SMACA4 restoration + C13 Glutamine 60min Treatment:SMACA4 restoration + C13 Glutamine 60min Treatment:SMACA4 restoration + C13 Glutamine 60min Treatment:SMACA4 restoration + Glucose 30min Treatment:SMACA4 restoration + Glutamine 60min 2-hydroxyglutaric (433_245) 7730.0120 5086.6445 8963.0620 7606.7460 8272.2775 25496.2710 6435.1060 17638.6190 20310.5510 14964.9075 12113.0625 23858.9175 14642.3035 18771.5575 19033.5670 14266.8420 16331.2450 13238.5790 18498.5455 8889.8870 12193.8075 8806.6255 11346.6955 16074.6210 16504.0080 9674.4425 8326.4775 15151.1040 9331.4335 6641.8395 6306.2105 6088.0520 8051.8795 12668.2020 12786.4650 7345.8335 9416.1815 7705.5640 9718.0185 3864.4610 5244.2085 6279.9600 4868.2925 13597.6675 9717.2845 2-hydroxyglutaric M+1 2651.1365 1981.7590 2885.9995 2900.1840 3118.0270 9150.6740 2187.6780 6816.8180 7022.5770 5642.7475 4906.2285 8859.5740 5579.1080 6319.0350 7035.1905 4974.3365 6135.0245 4782.2140 6446.4440 3233.3970 5323.9650 3339.2850 4530.5570 5505.6175 6448.3100 3329.7395 3109.0435 4750.4370 3643.8160 2444.1955 2525.3715 2229.6110 3093.2945 4927.9125 4836.0155 2575.0765 3551.9335 2981.7865 3220.8835 1402.2480 1857.4310 1972.3535 2213.5375 5309.1200 3400.4710 2-hydroxyglutaric M+2 1309.4640 860.8005 1427.1935 1150.4870 1522.3280 4854.7840 1231.0485 3836.4860 3831.8895 2580.3090 2175.1790 3791.9345 2520.6910 3270.9335 3452.1400 3309.3675 3502.7265 2824.7305 4113.8445 1612.4315 2226.1995 1446.5505 2235.7115 2780.1525 2903.5650 2052.7735 1751.6800 3036.7305 2046.4265 1045.4505 1124.1070 831.1410 1471.1655 2077.8125 2289.6910 1526.7275 2132.0035 1474.4890 1881.2710 701.3040 802.3725 1084.6510 653.2900 2437.2970 1572.7750 2-hydroxyglutaric M+3 465.0210 286.2380 577.1105 463.7055 248.7380 1379.5200 169.1240 1046.6325 1001.9190 1032.3915 1211.4385 2134.0765 1074.2580 654.5165 927.8570 886.6380 845.9125 798.3255 840.5975 692.8005 1153.0090 751.8265 1030.7170 739.3110 703.2090 336.0295 334.7910 627.0105 340.2840 260.1595 245.2580 278.8300 463.4790 498.0370 443.6315 391.2320 583.9580 433.8285 427.9175 261.5705 370.4805 437.9855 323.6515 631.2765 496.9595 2-Hydroxyglutaric M+4 160.8585 108.1185 84.3820 246.5090 294.4020 428.8385 143.9245 627.6845 616.8595 87.2845 298.4240 247.8790 369.9225 225.6535 440.0200 266.2180 272.0890 37.2868 253.4055 122.4465 98.0420 116.3820 78.4455 33.5265 112.7265 69.0615 2-hydroxyglutaric M+5 738.5725 573.2735 638.0325 611.6745 3192.1045 2535.5445 4525.7030 2989.2275 2954.7520 4543.7965 2969.9570 3897.0480 1719.8135 1953.5760 2049.4815 2768.7060 1180.7860 1812.2090 2080.4680 1946.0790 2P-Glycerol M+0 15036.5450 10863.9000 20021.8195 12092.2320 22853.3005 1454.5855 452.0260 1003.8425 1429.6505 890.9365 1887.6770 2942.3935 2703.6530 1421.1815 1500.1140 1276.6820 1860.8240 1359.6365 1972.4010 1748.3730 2839.3525 2397.8525 2105.8895 2265.2335 2847.5450 6328.7825 4843.1180 8366.8650 4716.2730 4704.7840 4592.8320 5904.4675 4589.8895 6198.1115 6845.1200 6731.4770 6369.1255 4398.2180 5399.2820 6149.6525 6598.6280 4787.5000 7364.5545 6524.2345 4985.0990 2P-Glycerol M+1 7051.5785 4709.4930 9911.8330 5443.0985 11128.4010 705.0385 319.5040 403.6640 751.1105 659.2930 1156.3525 1148.0765 1102.5255 377.7505 656.4845 444.2490 863.5720 756.1490 955.4705 811.3350 1094.4855 955.8755 1082.5025 1149.7980 1537.6390 2833.1750 1923.3895 3715.2335 2121.1065 2315.6180 1855.9360 2982.0925 2002.5380 2513.9915 3312.2155 3021.3980 2904.9440 2196.3115 2401.5230 3125.6600 2702.2890 2153.2315 3758.0630 2750.4520 2538.5690 2P-Glycerol M+2 4021.9795 2332.8615 4702.7340 3042.7165 5637.1610 251.0920 75.5680 282.8595 290.9215 326.3675 495.6845 778.5115 497.6535 354.3555 171.6630 91.0909 566.4140 248.1095 407.7745 393.6995 511.6980 570.3625 497.6445 538.9830 590.7580 1543.9340 1011.9145 2171.8965 992.9070 1200.5385 857.3005 1385.6370 869.9265 1487.4795 1906.4665 1483.9215 1555.4570 1083.3495 1409.4295 1598.3705 1464.2450 1067.9335 1845.5885 1525.5330 1089.7430 2P-Glycerol M+3 883.5325 703.9815 1419.9960 888.9030 1455.3395 285.9760 285.2655 584.6345 72.9690 143.9485 132.2345 587.2720 945.2330 710.4835 1144.0485 131.8810 127.3355 78.1890 167.0860 243.2195 1219.5760 862.0050 1419.9380 836.1225 317.2650 256.3110 301.6495 226.6845 261.4940 504.5030 808.7400 1009.2365 674.0995 892.0460 456.3310 575.0790 194.0755 687.6630 571.4140 354.3110 2-phosphoglycerate M+1 2-phosphoglycerate M+2 2-phosphoglycerate M+3 2-phosphoGlycertate (585_383) 333.8025 89.5125 230.8900 487.1740 425.0660 281.7145 120.5175 276.1725 74.2140 201.6430 191.5410 251.7080 213.0560 401.1350 238.0565 269.7915 677.4855 444.5635 448.8240 696.0855 136.8440 3-hydroxybutyrate (275_233) 3-hydroxybutyrate M+1 3-hydroxybutyrate M+2 3-hydroxybutyrate M+3 3-hydroxybutyrate M+4 3-Hydroxy isobutyric (275_260) 3-Hydroxy isobutyric M+1 3-Hydroxy isobutyric M+2 3-Hydroxy isobutyric M+3 3-Hydroxy isobutyric M+4 3P-glycerol M+0 24489.7670 14954.1970 26634.5865 19835.6645 32593.9025 1273.4095 831.6670 1280.8170 2286.6075 1738.1530 2993.4525 3288.9285 3473.9290 1670.1865 1714.4050 1425.4555 1904.6990 1612.1175 2166.9240 2534.2230 4391.1030 3088.0930 2978.8175 3362.8000 3821.8765 7966.4660 6394.3565 9812.3025 6164.8925 6667.0645 6167.2240 7621.2305 5488.7405 7647.0255 8539.4400 9445.6215 9574.8375 6431.4280 6763.8260 10336.7180 10798.2370 7907.9265 11141.1650 6695.4635 5929.1215 3P-glycerol M+1 10780.8485 6943.9195 12760.5955 9604.4815 15483.9915 599.4895 342.8435 586.9590 985.4285 923.9670 1188.3470 1608.0840 1292.1825 757.1765 807.0620 678.0875 977.3665 628.2830 1167.8125 1132.6095 1516.7805 1123.3230 1213.3110 1486.0095 1641.3125 3522.4415 2754.9005 4482.7880 3076.6725 3209.8070 2641.7495 3102.3420 2778.9410 3916.2510 3942.7680 4982.3055 4467.6710 2988.7000 3570.2805 4780.8800 4627.7750 4092.6315 5092.9175 3191.5830 2698.5120 3P-glycerol M+2 6325.5295 3212.8040 6818.1110 4817.1700 8261.8425 347.4530 187.9520 189.2490 363.8105 299.9610 732.7755 716.1520 599.5880 491.7880 594.9190 136.4435 427.8655 298.2955 446.6480 647.8165 982.9235 718.1185 665.6435 703.1250 1078.6630 1697.6475 1606.9100 2452.3800 1830.4425 1669.2760 1532.5875 1739.9780 1311.6050 2076.8945 2190.0580 2417.1065 2319.8820 1461.5335 1641.1905 2775.0830 2377.7370 2230.1435 2825.6985 1777.8875 1505.4900 3P-glycerol M+3 1745.3615 1111.5865 2190.2725 1794.4440 2329.8745 346.5265 217.2195 204.8855 714.2185 209.6845 152.6595 71.9910 777.7630 865.9685 901.0810 1165.6300 198.6305 197.3260 77.8550 224.4300 1592.5185 1629.0720 1898.8780 1339.4385 352.1745 417.5255 520.5340 408.1345 647.6270 575.0645 1576.1395 1702.3610 1204.7895 1342.7225 800.6970 317.2305 488.4210 553.7065 447.1295 404.8465 3-phosphoglycerate (585_383) 2415.4895 3354.1030 2379.6455 1848.6950 2248.8355 1650.6655 4629.7945 4726.1890 4156.4160 1459.4050 2007.7710 442.9290 259.6000 1299.4550 2383.7290 1243.5630 1510.2755 2775.3955 1705.7315 4957.6795 5354.0560 9105.8845 3372.6810 4090.0175 2936.4925 73.2880 7341.6315 2416.1735 3414.3935 3987.3905 3445.7850 2726.0195 3-phosphoglycerate M+1 859.4465 1282.1465 1194.9040 924.6740 999.7130 625.6140 1987.4490 1848.8635 2040.1760 495.3770 700.1975 721.1045 1103.8340 506.4625 676.4730 1243.5925 698.2590 1887.2455 2684.5055 4161.3000 1640.8660 2030.9035 1409.3930 3636.8880 1248.1900 1498.1190 2186.5620 1611.7510 1034.3010 3-phosphoglycerate M+2 397.6585 754.3370 479.3230 444.1630 588.9985 455.8710 940.1775 1277.6655 962.6580 227.0070 318.5190 261.2170 403.1960 206.8035 178.8180 692.0005 258.6335 1211.5770 1258.8700 2154.6980 683.2600 968.4070 592.3270 1701.5620 625.2660 793.9925 1151.6900 663.4370 576.1520 3-phosphoglycerate M+3 120.5030 119.2350 113.9775 1251.8245 430.1860 643.5925 1559.8105 160.5915 351.4450 314.5530 71.9355 554.2855 1240.3715 651.6465 1461.6185 139.6395 68.4060 77.1274 3640.6845 1593.1390 3538.4690 3580.6455 355.7430 341.9245 563.2340 61.2880 176.5425 206.1320 2108.8015 2468.4535 1078.5210 1328.5340 499.1765 144.9435 150.1705 162.2050 137.0355 Adenine 2TBDMS 8476.9505 3722.5775 14961.8680 6641.7855 8697.6180 11889.0940 1806.1765 6022.9020 4200.1980 2969.1725 3698.9180 2864.7133 2277.0930 4578.6040 15829.4280 4509.9090 3844.2675 3809.4510 5156.4620 1682.9795 2294.2401 3281.1200 3486.3785 25830.4690 5087.3695 5279.0775 4355.7935 38572.8009 4874.8340 2029.5149 2584.1695 2645.4471 2815.4980 5215.0205 10463.8520 5729.4955 12478.2270 6722.6395 6455.6130 2918.5680 4701.9115 3772.5695 6301.1525 5628.1555 4974.9970 Adenine M+1 2586.1170 1093.9220 3902.3860 1892.0985 2563.6600 3154.1905 334.1490 1594.2055 1103.0455 626.6560 991.7395 861.8280 1022.1735 1245.5545 4383.6055 1106.6120 1198.6505 1265.0700 1395.8544 525.2340 711.2265 963.3450 859.8270 7079.6490 1513.1100 1594.8240 1191.0305 11753.9715 1194.5035 581.0020 760.3575 803.0165 613.2450 1463.4130 2944.8915 1424.0950 3215.0660 1816.7315 1692.2850 836.4020 1265.6205 1271.4720 1627.9825 1980.7230 1478.3240 Adenine M+2 800.4360 311.1285 1402.2575 665.7530 754.8895 1092.5480 132.8815 560.8220 423.5120 283.3710 383.8565 363.7685 165.3069 368.3945 1495.8120 503.8465 473.2415 459.6560 362.0416 84.0013 245.4975 292.3940 263.4763 2993.0790 339.8425 753.4250 340.7095 4231.5465 582.0375 115.3306 268.4000 306.4185 172.5935 457.9605 912.4720 520.0925 1264.8215 589.8965 573.2135 314.9840 438.2225 424.4000 681.3170 675.2325 365.6695 Adenine M+3 195.5627 46.2229 367.3962 241.0502 81.0495 38.2507 2313.8220 44.3906 356.2520 79.8115 89.1870 407.4220 111.7376 345.9305 175.9495 Adenine M+4 Adenine M+5 aketoglutarate (346_258) 8481.8915 3789.6825 11567.9420 9815.0230 16406.1290 75129.7935 17458.7880 38323.0065 57788.1285 19436.6730 16909.3155 32955.0975 16845.3395 63082.1670 60340.0760 56779.3820 69534.2495 51171.5695 66786.7905 36543.2640 51788.1489 50190.6435 59713.4595 72116.6520 104125.4710 42617.0435 46614.7090 97793.8280 70250.8710 41907.9938 34410.7277 36534.6495 51850.8564 90317.5730 104344.3335 44787.4775 74413.9425 55361.7855 69942.6720 37772.0550 43130.1820 48840.7464 28984.4398 99643.0470 90545.4205 aketoglutarate m+1 2376.1045 1231.7825 3893.8325 3407.4225 4113.7140 20006.2465 4266.9430 10791.2890 15223.2100 6632.4830 5287.3750 10650.9990 6267.8745 16571.7615 15555.1295 14786.3645 18073.8485 12934.9505 18272.9020 10913.6665 14531.2419 14498.5995 17291.1925 19234.8910 25324.5730 11875.2245 12464.9950 25798.1955 18531.7185 11394.7820 9282.4735 9145.0105 13927.1200 22356.9850 26587.0385 12173.8955 20561.4145 14898.1290 18089.7970 10465.1310 11237.6850 13668.2350 8123.6080 27042.5185 23697.7395 aketoglutarate m+2 1347.1110 531.3835 1715.7795 1791.5990 1826.3690 19086.7705 3947.2195 10602.2845 14526.2585 4105.6665 3553.2570 7391.7865 4367.6350 6782.6810 6376.5610 14505.7565 16733.8445 12301.4290 17509.1035 5478.3900 7786.8935 7666.7840 9022.6620 8166.9845 10686.5330 7836.7910 8266.5550 17794.6465 13420.7090 5131.0040 4390.9500 4725.4920 6114.5115 9925.0970 11484.5235 9120.6775 15858.8460 11036.6265 13220.1650 4870.5705 5086.7745 6164.9610 4549.7720 10876.9415 9355.6365 aketoglutarate m+3 1584.0390 766.7670 2709.5075 2273.7190 261.9790 4381.2660 854.9340 2856.5045 3457.7690 7025.8560 6492.3075 14978.3665 7163.6570 1475.1085 1007.9185 3705.4235 4396.2985 2982.4290 3992.6290 7707.6670 11456.7780 10897.7035 12507.0165 1554.2480 2238.6710 1878.2445 1908.5105 3551.3205 2620.0310 4506.6455 3534.6500 4924.3955 6258.7460 1317.4780 1965.9615 2055.7400 3395.0690 2332.2425 2998.3025 5374.6595 6103.5635 7399.0805 5230.2395 1803.8245 1556.4755 aketoglutarate m+4 610.3035 284.6960 1019.6425 925.8000 2056.6020 298.6585 1058.8235 1288.0260 3268.3990 2588.2540 5130.1745 3160.1940 202.5850 1420.1705 1619.0120 1070.4660 1616.1115 3898.1195 5213.4340 4748.5505 6175.0210 134.4315 700.0790 525.5650 1189.6975 1248.6160 3351.2820 2482.2045 3352.1825 3855.7425 179.4555 314.9660 680.3440 1263.9385 655.9170 1033.9785 3438.3665 3806.6060 4814.6250 3209.4730 255.9880 304.8500 aketoglutarate m+5 5667.6675 2684.2480 7987.2515 6613.4165 321.6940 198.0280 292.5585 28787.2575 24812.0585 52093.2445 26423.4420 109.4245 195.7445 184.0455 235.4445 40719.9495 59036.1165 55700.3340 67623.2395 37.7214 34.8820 118.1565 108.6613 49037.7455 43845.3680 51946.9740 65859.2945 90.2370 33.2010 210.0245 125.8589 295.6770 55350.0320 63631.0935 75642.3470 48456.9670 Alanine (260_232) 24930166.4300 12143976.8100 26361295.7400 24410010.8800 12577081.0200 194386.6205 40890.1615 98969.8845 140881.3095 67238.7085 62401.6650 87957.5255 77321.1645 141746.5660 197538.9690 546517.8305 255650.3815 246002.2945 409212.7190 125092.4640 182963.9640 216579.8925 206469.8050 493134.8395 370382.8115 181538.7685 138411.9990 287822.4525 146785.6485 126023.6810 112189.9875 139711.5610 153142.9830 427613.5990 567200.2255 106553.7675 151387.0540 125321.6050 179635.1125 151647.2270 125130.7760 123320.3555 115382.0040 458130.8325 395850.0130 Alanine m+1 5825970.8730 5255173.6540 6173994.8390 5660433.5830 5506646.1900 46069.3990 9845.0830 23923.6910 34322.6550 13841.0145 14141.2785 19327.9765 17293.2790 31365.6305 44236.0715 127394.6095 60331.9195 57749.6585 97155.0615 28866.9280 42506.4315 49469.3520 47370.7270 112184.3960 84110.5220 42440.9080 33241.8925 69188.3830 34967.1060 28907.6685 26963.8035 31116.6975 33950.2205 96679.5190 127703.6790 25455.4875 36897.4445 31216.9185 43059.1545 36319.1330 29002.6455 27107.1855 26599.6835 104470.9515 92141.3155 Alanine m+2 2406092.9200 2168377.8330 2531424.0820 2351979.2600 1245294.2880 19406.6020 3643.4390 10177.5625 14165.5510 5923.2310 5883.9695 8596.5205 7130.7830 12783.2405 18905.0445 52758.0850 26697.9290 25530.3910 40500.6980 12411.7385 17688.4195 21541.8580 19393.2720 47026.6825 35475.0860 19903.4690 15539.7630 33050.4015 16639.5740 11750.2105 10589.0625 12843.6765 14365.7460 41578.5900 50479.3560 11944.5950 17302.4500 14285.2010 20406.5535 14381.1015 11373.7680 10943.2365 10918.0925 42793.4750 36631.9905 Alanine m+3 211960.3967 337322.0715 369134.2330 349171.2205 185036.0042 111496.7630 21533.0575 74501.3480 82408.2255 1175.3450 1059.9955 1503.7980 1740.6910 3404.0000 2912.4765 198465.3440 170058.7990 158599.5675 234337.5550 2659.5875 3906.8485 4728.5650 4320.3180 6610.6010 5487.2750 229302.5905 177393.9185 381929.5210 199456.9745 2704.2260 2296.1480 3405.2045 3155.4220 5872.2985 7349.0350 172731.6880 225521.6350 183852.1935 235944.0475 3390.4415 2938.8180 2993.0515 2816.9385 7397.5065 5809.7995 Aminoadipic 3TBDMS ? aminoadipic M+1 aminoadipic M+2 aminoadipic M+3 aminoadipic M+4 aminoadipic M+5 aminoadipic M+6 Asparagine (417_302) 6012.3948 7068.4565 7893.4875 6932.0220 6686.4955 134255.2555 41986.6800 68226.6265 98162.4620 94310.0010 138097.5506 128710.4656 167625.5048 92790.1230 98178.7276 94654.3134 105594.5052 88349.0065 142538.5860 90914.6898 154480.7930 100928.1801 128707.8271 203626.9725 164524.8445 134357.4785 78776.0560 174674.5895 76752.1680 66647.9375 90150.5825 101799.5015 64692.6760 90559.6280 87991.6145 51936.9515 66099.4035 46665.3210 44105.0980 42623.8170 33250.5490 40480.6965 55328.9405 74860.9710 50155.2240 Asparagine M+1 2159.3390 2409.7610 2365.4956 2320.7692 2655.3725 48585.0045 15108.9250 24320.5265 35618.7890 33368.5805 49620.1357 46554.0918 62070.2858 32004.9650 35552.6155 34421.0640 40148.7640 32628.4515 51091.2355 34087.6856 53552.1421 34401.0286 45585.3436 73089.8640 58157.9774 49437.5500 25916.5390 62404.1450 28111.2010 23495.0285 30859.6430 36504.2625 23356.5165 32008.9790 31677.6845 18477.3815 22966.8455 17254.6990 15659.4790 15440.1440 12230.7740 15609.0490 20572.0635 26237.9485 17431.1305 Asparagine M+2 1231.4250 1327.4175 1309.1460 1328.1275 927.6990 22497.9150 7184.6925 11308.3585 15891.5365 16399.7380 25111.1970 22898.4642 29421.3500 15075.1905 15407.0230 15430.4840 17962.2198 14527.3725 24268.9820 16470.5615 25288.4232 17775.4494 22044.3585 34750.8285 27705.3495 22413.2690 13131.6885 30436.3125 13531.9075 10997.4120 14997.4490 16729.7410 10877.9365 15354.6735 14837.8385 9165.8595 10569.6400 8256.1665 7824.7205 7128.4730 5451.8550 7236.0255 9609.3455 13660.7835 8361.2530 Asparagine M+3 1077.9370 346.2285 822.0950 337.4295 128.3375 5057.9040 1749.9005 2393.8315 4031.7995 3637.8250 6214.8091 5834.8770 6739.1710 3388.3775 3748.6860 3851.3210 4635.6545 3658.6835 5558.9755 4232.8970 6630.2701 3230.4075 5113.0975 8122.6935 6614.7795 5427.6335 3257.2295 6784.4400 3413.2630 2209.5225 3446.8770 3925.4020 2876.2220 3440.2150 3580.3290 2131.8745 2788.2040 1991.7385 1817.6255 2059.1850 1281.4420 1768.2775 2250.9600 3125.1715 1932.4330 Asparagine M+4 163.5100 103.2545 259.2275 1172.1680 277.2030 400.4580 862.6910 2061.5990 3569.0320 2790.2335 4594.9035 699.4710 859.9485 821.5730 987.8480 715.0355 1508.6215 1491.3165 2240.5265 1434.0705 1538.1410 1719.0065 1418.2915 1305.4770 700.6300 1836.5140 694.7535 1036.3315 1584.8870 1449.0410 1087.6590 979.9810 997.5540 414.5740 420.9080 360.8390 252.2335 457.3225 378.4885 744.6430 896.2825 567.8575 342.3375 Asparagine M+5 96.4395 162.8875 152.5680 106.5210 499.8985 887.1680 939.4471 1018.4300 37.4862 307.5360 144.0145 153.0385 337.4526 335.7240 441.2595 175.2345 103.5707 176.7465 139.7000 231.5440 100.2540 190.5595 385.8990 115.9285 162.8145 85.3400 34.8285 72.6378 Asparagine M+6 233.8255 293.7020 239.0280 Asparagine M+7 Aspartic (418_390) 1650265.2490 1118875.5760 2079348.6910 1488463.2680 1878332.5810 1745224.0710 245205.8485 773546.0370 1183015.2600 388428.1535 481116.0965 580142.0295 598343.7185 944589.5905 1149162.0120 756015.4975 729536.3185 750072.2570 1145395.9420 339861.4945 600832.8040 405957.8085 503902.3220 1528535.3410 1084942.8030 3431189.6810 2608793.9010 4389028.4830 2596652.2900 962159.4575 1240235.1340 1150170.1660 1025368.5300 3239088.4980 3591319.7610 2728946.1700 3233066.2960 2517305.0190 2292334.9720 925771.7765 822021.1340 1020834.8470 1187464.0030 3125512.0920 2635938.1750 Aspartic M+1 601545.2070 407470.9015 755624.7950 553066.9090 680394.4410 624310.4335 87531.8010 276988.4855 426380.0530 144759.9735 186645.0345 221712.5285 228025.9540 330016.1530 422537.2425 271011.4150 261778.0045 268360.4265 413902.5555 123990.9830 220305.6965 148644.7525 186033.3615 543584.8615 382734.4635 1219173.8650 945749.4065 1558979.4920 931170.1765 346380.3815 451285.9775 409005.5445 371589.6070 1164170.6800 1309678.4850 984559.8530 1167528.1800 907497.3125 826006.5100 335381.8170 301668.1730 364501.3475 428293.7430 1106979.3480 953212.9325 Aspartic M+2 297683.6740 211365.2105 375246.4635 277267.5790 314718.3455 340547.3345 49064.9590 154832.0075 234739.3785 95584.1845 126664.3965 154206.4860 172088.9600 152413.4640 196515.4075 153936.7355 141565.5910 142387.3025 221742.9235 79136.9520 144996.9120 94437.5140 112524.3360 253366.1855 177695.1215 591546.3300 458150.7125 764458.7535 461648.9300 177496.4890 229312.2110 215997.2485 190417.9445 545477.4445 608879.1650 488934.0140 581370.0925 446462.7240 404589.3845 172756.9845 152184.8465 187689.2465 223319.2880 525287.4185 445703.1530 Aspartic M+3 82651.9600 60227.1670 104273.5065 78828.5860 73980.2445 96193.4113 13502.1205 43411.0085 64338.8190 44084.3855 61310.5535 78405.8760 84030.9325 41224.8235 46846.8085 41912.2205 39794.3960 40723.5395 58807.6865 34490.4190 68988.9360 40854.2960 49254.9680 59985.5300 43838.8060 162612.3325 126535.3310 205822.0345 124484.6015 68596.8790 89845.2390 90362.7145 75049.0050 130834.5100 144680.0635 128866.3450 157666.7045 121561.5855 108926.8400 64501.8480 55702.4805 72717.7990 90813.8430 127538.6430 107053.8090 Aspartic M+4 98914.3200 73198.9800 128170.6795 93536.8145 18165.7790 28428.7435 3754.6355 13714.6900 18568.8600 135150.8855 178783.9240 235396.8740 258263.1765 9605.7295 11488.6970 11655.3220 12501.6545 11617.8970 16947.3575 128394.1590 245565.1970 147272.2555 173224.8635 14930.1500 10426.7500 41882.3885 31729.7480 55193.3895 32745.6625 177644.4415 235138.0909 264943.4935 203933.0845 31296.7615 35979.0920 34622.4900 41588.0445 31903.9605 28056.4850 173606.6820 156503.9325 209652.7365 277624.0525 30012.3220 26613.0455 Aspartic M+5 30443.1275 21902.9895 37682.3295 28688.2050 2990.9275 6207.4210 596.1240 2956.1220 4496.3730 41610.0570 56272.3550 73772.7305 78916.5050 1614.3390 2083.0150 2775.5710 2512.2105 2426.4750 3478.7565 40511.9120 74901.2150 46060.5290 53960.7040 2865.6750 1678.1630 9942.0100 7324.1115 11914.8185 7745.1230 53133.1705 73026.6870 84935.0280 63396.0805 5431.4655 5985.9155 7773.8615 9517.2280 6917.3590 6321.7910 52616.2575 48119.4895 65249.7255 87497.5270 5403.6070 4603.5895 b-alanine M+0 220025.3675 135287.9690 209651.0535 177461.2670 215852.6710 576227.6470 102311.2935 332588.3270 432246.2640 353878.6145 321833.8155 620026.3480 410227.2855 315418.9030 390235.7075 214412.3160 231936.7800 203493.9445 284967.1045 174116.9280 235922.5985 170898.1170 244207.8460 276704.6590 258613.5925 237366.9335 208631.5985 388434.8820 213451.7110 195996.4010 171972.5665 193134.8440 264316.3455 336495.7335 286396.0700 138635.4160 196046.7790 161832.9475 185603.2965 98221.4540 147241.4420 132335.4965 114721.9710 219891.2205 176079.6245 b-alanine M+1 48243.6225 29817.5415 46446.5075 40357.9535 48694.4950 130790.4255 23518.1820 74850.5290 98864.0005 80235.6600 71765.5665 138180.2915 93178.5740 72419.1960 85870.6045 48263.5690 52609.2800 46810.0915 65810.3125 39180.8460 50448.8920 39330.6820 53138.1555 63767.6035 59528.8200 53770.0065 47448.1350 87619.0150 48818.2760 45011.6140 38781.1345 43395.5645 59875.7755 77342.2960 66509.8295 32037.8185 43646.1365 36280.2790 42716.4320 21407.0995 33277.5020 31087.5065 27242.0800 51214.7285 39843.9970 b-alanine M+2 20140.0595 12464.1315 18892.9565 17353.2405 20158.4630 53556.3500 9859.4325 30013.2080 39209.2165 32970.5320 29907.6805 57771.6125 36623.2965 29940.7200 35649.0890 19865.3775 20856.1990 19443.2965 26410.8200 15210.4745 21505.0485 15826.4660 22029.7420 25667.9435 23434.8435 23038.3630 19456.8375 36159.3615 20527.7760 17887.0190 15113.8005 17504.2935 23368.9145 30821.6270 26916.1395 13091.5365 18832.6895 14973.6285 17047.3805 8976.7190 14073.6110 12436.9565 11049.5120 20678.0815 16057.4945 b-alanine M+3 3251.0665 1924.8950 3490.7605 2255.9090 3305.3790 8096.5210 1745.3970 4569.0465 6121.2480 5370.7500 4475.8715 9281.5810 5585.1660 4874.0350 6399.6930 3135.0580 3400.1945 2885.4730 4742.9985 2400.5005 3322.7910 2357.4185 3513.6160 4066.2884 4437.4830 3590.2915 3388.9760 5748.7010 3041.5102 3076.1660 2548.5130 2647.6910 3645.8150 4613.7140 4252.3990 1936.3930 2730.8360 2578.5220 2151.4477 1637.3610 2195.5275 2093.6785 2018.2745 3737.0530 2271.9975 b-alanine M+4 550.8970 291.9205 675.7180 431.9120 653.3585 1688.6085 215.9425 835.3105 1198.2210 998.1275 700.1270 1352.5395 1056.8410 776.9405 933.3450 550.7080 653.0880 500.8470 853.1850 418.8140 717.2990 586.5380 534.4500 680.2655 704.2165 600.5975 588.8440 1147.0000 574.3915 443.3525 513.6930 464.3780 700.1495 818.6820 736.9685 343.9360 444.5935 344.8945 425.5620 235.5990 365.4480 318.1590 233.4730 724.1170 430.8775 Cis-aconitic (459_327) 1537.7560 915.7620 1297.9450 1173.7370 1884.7355 975.6975 285.6360 821.8400 822.4550 1207.3445 1167.9395 2086.2830 1322.7410 2326.9910 2592.2700 1306.6785 1731.8410 1456.5415 1762.1985 3335.6830 4318.2370 3012.1485 4777.0905 5024.8280 6435.2450 1017.5420 912.5050 1572.2580 1027.1635 2039.4075 2154.4760 1889.7945 2941.6770 3011.4130 3548.7720 1134.2235 1382.3230 1290.3720 1377.5955 1752.6290 2075.1110 2674.1615 2502.2495 3981.0475 3131.8445 Cis-aconitic M +1 759.4030 464.8665 2501.9960 369.3935 724.8885 587.0770 240.0250 385.6305 461.4840 455.3575 815.9105 609.9785 621.4200 1109.5970 394.3995 604.4310 527.5270 779.8640 1349.2685 1889.9250 1211.4170 1782.7900 1942.8280 2558.3895 186.0575 205.8365 654.9605 347.1900 963.9710 923.5325 618.0755 1144.7800 995.3090 1441.7865 471.4995 775.4365 480.3900 807.9745 455.3755 900.3020 1044.7900 955.7460 1375.9480 1154.4565 Cis-aconitic M+2 212.6235 200.0180 1066.1640 83.0705 359.9165 1650.4365 490.8655 986.5770 1342.4315 474.7980 341.3605 715.1975 638.7950 613.3220 319.4390 2996.8590 3697.6060 2951.2630 4072.7750 954.2045 1469.7480 935.4565 1648.8770 844.4180 1175.6395 1417.7265 1260.2795 2241.8640 1345.0325 456.8525 285.0585 267.6390 758.7505 387.8575 876.6805 2102.5655 2675.2595 1772.3450 1878.8725 518.6765 482.3890 677.9465 648.4240 639.7105 748.4995 Cis-aconitic M+3 151.7605 122.4660 551.6690 104.5770 652.6350 488.1250 520.5440 467.7895 229.9445 243.2285 307.5190 147.4515 986.1845 1157.6025 824.2070 1137.1905 796.9660 905.7215 548.9245 941.4985 159.8205 337.7265 454.7005 515.2685 747.1795 292.4545 207.4720 198.0230 54.3585 401.8840 86.6335 71.2845 447.1460 824.2400 623.6570 723.8965 168.8085 271.4140 424.9960 465.4710 89.8380 Cis-aconitic M+4 396.2755 378.4850 399.9115 151.0975 221.4325 296.1425 706.1690 694.3185 1639.3960 931.7935 738.5970 847.2330 647.3890 1018.7080 1955.6680 2597.1455 1809.5210 2449.1685 48.7987 281.4680 93.8150 385.9610 85.2253 830.7030 647.2165 902.5250 1257.4580 305.2170 484.6085 516.0875 328.7250 781.6390 1078.5135 1438.6545 1801.8445 40.5853 Cis-Aconitic M+5 42.2087 264.7315 80.3985 114.6905 130.5840 298.9465 344.5750 603.2315 366.6765 613.5665 81.7005 93.1460 32.6631 219.5130 89.8380 87.2340 263.4105 189.8380 108.8150 172.2485 246.8710 459.3175 359.6045 Cis-aconitic M+6 87.8850 183.2565 217.4880 837.8195 511.3865 789.4415 1129.8900 929.7020 1286.4470 439.6085 471.0695 491.6165 758.2110 585.2170 630.9275 999.1290 881.4085 Citric (459_431) 48942.7115 33438.4840 54927.5840 44317.8660 82554.0510 55639.3025 12190.1050 30187.2095 41724.6225 91067.9850 77200.3840 145281.8925 95840.9275 138387.0030 183803.3580 120465.2280 120877.1370 118568.6945 195795.2425 393450.3750 706120.2120 426722.0430 751082.0922 495825.8590 774304.7527 54122.2615 43682.5975 76426.4190 48556.8895 168059.1590 161626.0680 151213.3065 216185.7995 143098.8928 247983.9600 54986.4870 79085.2630 54830.2095 61624.0320 136393.4825 158575.2560 211274.1965 169572.3940 184226.5340 271583.3515 Citric m+1 (460_432) 22180.4925 15866.4385 24336.0970 19370.6120 30934.7055 22883.3350 4995.0545 12300.9495 17613.6625 39202.5115 36301.7685 62330.5910 44545.5645 51738.6180 70033.7035 49201.3165 48853.5675 49190.2280 77585.2170 157399.0010 282646.2340 171924.4540 301973.5970 182682.4765 287125.2065 21242.9380 16797.4855 29812.7550 18430.9655 63299.5855 62290.2455 61443.0675 84877.3340 53691.0975 92012.3850 21556.9060 31133.7065 24305.6550 23355.0635 56071.5225 61018.4040 81524.6430 67090.0360 70588.8255 104136.9815 Citric m+2 (461_433) 17690.2720 11655.3870 17777.6500 15361.2220 15574.0635 122186.7370 26813.8135 62673.0005 87619.2210 38848.1070 36322.9285 68917.3360 46732.6135 27119.7130 33691.5460 331694.8664 335226.1220 319572.0630 487148.3601 128287.1605 235322.6010 139612.4480 241174.3710 92415.1510 138565.9435 104253.8210 84737.9920 152503.1115 95582.3950 41195.9275 38909.1510 41816.9320 54844.8370 25983.1675 44776.5925 112568.7340 165313.8504 116957.0925 125696.7245 39770.3675 43407.8845 56986.1815 47737.7245 34974.0195 50395.5645 Citric m+3 (462_434) 9530.7710 6597.6140 9263.5065 8276.5730 3765.1405 44366.8175 9525.2880 23310.5370 31914.8470 26239.9035 25250.8820 46571.3205 32146.3260 6641.4965 8516.4865 119249.6765 118288.1785 115133.4865 174273.2985 74989.4175 139018.2880 80160.7515 141595.3835 22840.5485 34821.4625 36231.7330 29245.6655 52660.7830 33045.2345 26014.0765 23817.0910 27263.9540 35168.7790 6957.5905 11434.5880 40720.9490 58799.0535 40853.2820 44265.9125 24024.1450 27977.5395 35978.3115 35722.1970 8705.3295 12927.0320 Citric m+4 (463_435) 20175.5920 13289.9720 21544.1665 19273.0290 918.5010 30948.3930 6131.1885 17217.2325 22496.3340 75942.3265 68078.5975 127422.6175 88006.2550 2175.3275 2085.5150 86336.0245 82564.6465 76819.1260 117313.4515 245161.5130 460724.6910 265829.1080 455534.8410 6278.5620 8988.7725 22034.2725 17772.2180 33435.4460 20501.1185 78028.7485 74439.8920 89511.4330 109869.8085 1862.1020 3117.9310 26817.5415 37851.4245 25775.9330 27481.0925 87134.7270 97963.1025 135902.8360 124412.7005 2348.5740 3765.6000 Citric m+5 (464_436) 9000.7195 6302.6165 10235.1175 8843.5855 115.6035 9132.3755 1816.9905 5358.8480 7011.6870 37437.1270 33108.1000 65440.7540 43192.6830 337.4900 461.1855 25640.8055 25112.7305 22874.7450 36258.8260 113720.7900 212049.3535 124329.1775 211422.5505 1378.5820 1997.9175 7676.0290 6510.7370 12358.5420 8700.2925 47254.9925 46738.0270 49868.6105 66713.4300 229.6115 590.8255 9290.6165 14532.3765 10202.2565 10929.5380 46965.8245 52966.4501 74658.8680 67240.9225 287.5475 674.0205 Citric m+6 (465_ 437) 4391.8275 2801.8390 4655.9445 4009.7995 3337.7475 422.0775 1879.8140 2307.3695 18227.6895 15864.8375 29961.2020 22691.9370 10046.5490 9070.0435 8415.2725 11937.1795 54508.1225 100592.2745 57728.3590 99471.8990 238.0415 338.0240 3296.7555 2158.5485 4425.7345 2890.7380 20092.8405 18820.6160 23080.5900 29119.7585 244.9385 3103.4960 4726.8490 3649.1680 3878.5005 20849.5225 23867.2375 34338.4455 30685.1335 34.1321 210.4250 Creatinine (284_341) Creatinine M+1 Creatinine M+2 Creatinine M+3 Cysteine (406_378) 43881.2475 23401.5500 40242.8505 46868.5120 34371.7140 39672.4100 7799.6770 38614.9290 16242.4655 29570.8470 8063.5960 48628.6260 9243.4705 23439.2395 52069.1445 20331.2920 45178.5095 8814.7670 44118.6200 31487.6000 38149.4485 14683.0525 28646.6745 43702.9055 70850.2060 10160.6725 33084.9505 66498.1815 30158.0335 54649.3180 30826.2640 15941.9490 67319.5465 32640.0185 113042.0290 9687.7900 15537.7225 10908.5865 11594.3975 10461.2980 26371.9425 44164.0245 12548.0590 174147.4870 98374.5965 Cysteine M+1 15242.6475 8362.2825 14591.4270 16769.1855 11778.6420 14084.4810 2970.3240 13801.3255 6005.6605 11143.1975 3013.9230 17651.6229 3840.7695 8042.5705 18428.5920 8047.8575 16638.7475 2894.0810 15715.7785 11681.4330 14460.8860 5615.8550 11447.8025 14656.0885 25273.4955 3894.9880 12192.1120 23796.9760 9890.1385 19192.7190 11442.3740 5835.0680 24094.8965 11187.4995 40737.0460 3687.8280 5956.1255 3858.6990 3836.2300 4180.6405 9685.0130 15684.6270 4599.1125 61369.2305 34708.9100 Cysteine M+2 8693.5590 4287.9750 8142.8115 9494.1760 6762.4515 8525.1015 1350.6990 7515.4945 3318.5685 6564.4105 1778.3445 11256.8625 1960.3245 4624.0285 10885.4900 4275.1925 8570.8130 1868.6355 9036.4085 6581.5635 7557.6485 2979.3315 5951.8200 9374.8910 13439.0880 2384.9565 6876.7095 13836.2270 5919.2510 11068.6430 5981.9135 3453.0385 13954.6445 6400.5000 22405.0870 2323.7180 3599.5285 2262.7680 2192.8405 2128.8185 5403.2090 8761.1500 2870.6195 36674.0295 19755.7190 Cysteine M+3 2021.7300 1405.0425 2213.9535 2654.3890 1660.1030 2071.9910 412.3730 2177.9560 841.3520 2022.9645 105.9500 2719.1825 564.5405 1127.0885 2745.5270 951.2025 2431.7490 439.4015 2749.4290 1911.6225 1790.5450 758.6350 1437.6420 2198.9250 3658.7885 430.6120 1425.5785 3476.0925 1540.1110 2851.8465 2083.6140 910.5870 3630.9580 1712.2300 5718.7355 533.7285 959.7185 480.0325 671.0085 709.7775 1135.1715 2350.3755 584.2360 8976.7480 5780.8095 Cysteine M+4 514.1845 402.5735 920.7350 665.3760 567.0750 502.1765 45.2445 673.7815 237.4030 393.4395 36.1305 655.7900 130.3400 255.9910 758.1590 218.2570 724.8160 664.3920 332.9816 503.6435 183.7820 380.5075 736.3710 1092.1530 106.4920 396.2820 1246.4665 529.8790 867.4605 425.3415 170.4230 883.0975 546.7730 1892.4725 77.8580 115.6445 94.4575 54.5146 426.7115 719.3140 94.0695 2357.8125 1557.4730 Cytosine M+0 1TBDMS 421.1541 292.0452 364.5148 291.7130 226.9415 1442.2935 156.0725 1491.5375 965.3220 784.3535 667.6195 1726.1360 1060.5560 991.7380 894.5245 360.8000 1197.3260 789.4505 261.0734 1334.5835 1960.3885 1490.9215 2078.3805 971.4245 2036.1780 1413.0795 365.9860 1211.9495 363.3395 1340.1955 1323.7450 1304.8875 1471.1305 931.5420 2449.7560 859.3315 1193.8085 297.3130 1771.7945 833.0075 1005.3695 1174.2495 1120.6990 669.6820 1529.5775 Cytosine M+0 2TBDMS 4563.7805 3714.1490 6603.3440 4117.6315 4127.1230 6082.9580 2258.4260 3755.7035 3430.2305 4242.9950 4965.6355 5341.8570 4240.2575 3044.8540 10744.2715 2965.9190 3302.7535 2986.3345 3862.6432 2668.3100 5134.8975 3920.7855 4479.8900 12878.2475 6098.2565 4027.1058 2836.0990 16572.9315 2929.3340 2620.8135 3504.8435 3013.6710 2666.7190 3603.9145 7032.7785 3314.2085 5118.3094 3066.0925 3424.3975 3053.8885 2865.3605 2405.0330 4516.3350 2302.7460 3659.5125 Cytosine M+1 1TBDMS 3231.9550 968.5805 7537.1995 6534.7035 5626.0845 1086.4055 5923.6061 4519.1410 1458.2735 1379.0280 7167.0965 1798.3715 5473.3370 1101.0315 4212.3690 4098.2915 5637.4790 1006.7990 9272.2705 419.0318 Cytosine M+1 2TBDMS 2879.8745 3460.8790 2966.7105 1455.6435 2032.8975 3930.9025 648.4035 2134.4523 2279.9842 2354.2235 3195.3525 2727.1532 3908.0625 2230.9685 4450.2095 1898.9760 2410.8759 2066.7210 5792.0760 1553.5815 2991.4910 1296.3855 2126.9190 6812.5595 2969.5315 31008.6955 14761.7220 111144.8483 13108.1874 10294.5045 17551.9700 7054.0320 3576.9740 5452.2204 6658.7670 2290.8620 2559.8971 1995.9045 2074.3336 1649.1720 1406.4215 1571.8465 2544.4815 4204.8285 2431.6865 Cytosine M+2 1TBDMS Cytosine M+2 2TBDMS 1167.9810 1248.4540 1701.9245 1329.1590 1647.1375 5637.5525 152.4590 3432.3475 4221.0865 1602.2380 1142.1165 1582.4130 1767.2610 2288.7780 3359.0715 4993.2625 5357.7015 4545.9060 7908.9945 918.8365 1825.8985 1021.0180 1647.8245 5444.5385 3136.3415 9663.9410 6308.3830 28608.5199 6297.0285 2780.4500 4129.0202 2261.2040 1223.2976 4923.2780 4751.5010 3137.3045 5237.1685 3750.9515 3022.9117 661.0975 1186.4165 497.2884 1166.1420 4959.5417 3424.7385 Cytosine M+3 1TBDMS Cytosine M+3 2TBDMS 604.1565 451.3825 681.5130 394.6675 1470.4638 681.9905 765.1590 1474.9541 1588.8648 1114.2435 888.9320 1675.6483 Cytosine M+4 1TBDMS Cytosine M+4 2TBDMS 757.0574 384.2390 566.4930 573.8445 1153.1960 3838.9160 623.6395 1922.9900 3039.4075 467.0350 561.2925 646.0095 755.3165 1726.6435 1921.5955 3388.9350 4271.7495 3013.3165 5175.0470 621.0010 727.9948 532.1380 648.8860 2987.2160 2077.2390 2965.3825 2210.2860 6299.8637 2259.6615 486.2160 642.5695 506.0705 725.0045 2213.2814 2097.3995 2162.8440 3105.7890 2076.7320 2548.8080 461.5147 559.0390 596.0030 452.6620 3142.9610 1635.7950 DHAP 1/2 (484_452_383) 51725.5975 25517.7930 46084.9115 39048.2600 65019.1985 3559.7880 329.1525 2436.6800 2197.0755 40795.1090 27504.1815 79695.3895 28801.2215 39933.3860 58610.5255 1224.9260 5260.7085 653.3335 2488.4515 50028.2575 78292.4510 21475.1970 56608.2360 81598.3820 87805.0860 157.9865 1299.5490 7103.7985 1459.7145 59760.1860 34040.5300 27807.9920 91013.0505 36838.7915 101247.6090 411.4620 4111.0405 986.6135 1140.1245 23486.8495 48651.9470 68624.6900 51105.5040 122102.2700 109765.5380 DHAP 1/2 M+1 18306.7585 9229.5780 16026.0315 13986.5015 22111.6635 1550.1365 56.2812 857.0105 547.0635 14230.8535 10360.5095 29506.2805 11231.9895 14048.0955 21594.1555 268.0770 2189.9025 269.9595 654.2215 17623.6585 28592.1785 7998.9590 19868.1095 29834.1725 31229.5025 402.8010 3197.5500 495.3745 21612.9665 12537.5985 9433.2350 33382.3345 13020.1895 36387.3615 125.4585 1634.2230 295.8105 227.5815 8577.1925 17583.8075 24729.7240 18885.8840 43051.4380 39101.0100 DHAP 1/2 M+2 8700.4150 4563.0320 7232.5150 6245.2430 10502.5835 1366.3180 94.7715 789.7735 663.1050 6587.8285 4883.1615 13947.8325 5120.8650 6158.2390 10355.2365 281.6400 1563.7995 180.1030 953.4960 8061.4430 13614.3180 3481.9565 10282.1710 13855.6135 14961.2385 66.8845 488.7690 2583.2950 356.5830 10103.3090 5051.3625 4482.9670 15075.9305 6433.0065 18045.5995 212.6780 1872.8255 274.5600 211.0140 4263.8035 8011.1585 11290.5580 8672.1675 19839.9555 17624.7565 DHAP 1/2 M+3 1961.4825 1094.6145 1737.0810 1379.3690 2303.6155 57032.7400 6610.0110 50535.8260 26524.8110 1664.0995 1194.5430 3267.5330 1261.2350 2274.5160 2153.5475 31707.5430 41042.7480 15405.8820 57159.5960 2515.4225 3304.1665 784.7235 2233.5235 3304.3515 3458.2955 4994.1620 27040.9045 114315.6415 25771.7795 2429.9095 1069.5410 1130.7615 3885.2915 1725.3160 4756.8915 12810.1030 85995.0435 18508.2195 16610.8635 744.0190 1875.5910 3099.1915 1920.5040 4915.6880 4513.1490 DHAP 2/2 (484_452_383) 35185.1900 17150.4605 32567.8655 27177.8560 46305.1660 2539.2040 344.8825 1350.8700 1177.9260 26122.4140 19078.6180 53800.7690 22447.4320 25032.8995 38899.0525 515.9605 3572.3915 443.6330 1718.0620 34323.5860 59747.8550 15348.4310 37834.5200 57631.7820 64299.4705 70.3080 667.6835 4652.5315 595.9165 44133.5290 22899.3480 18843.1175 67059.2580 27386.8295 72081.9495 392.6915 2620.9485 721.8015 568.3345 17323.3050 34847.3555 48591.5385 36338.8075 84194.2900 81839.7825 DHAP 2/2 M+1 13195.9100 5810.1770 11943.3515 10240.6620 15523.4495 944.8225 614.4090 438.6395 9235.8400 6940.3800 19217.7765 7445.9010 9300.1015 13789.9520 187.2705 1202.0910 66.7275 519.7910 12810.4475 20204.3180 5228.9895 13483.0040 20033.2710 23952.1455 424.0660 1919.6990 231.5345 15554.1340 7851.3330 6312.7450 24493.9910 9250.0165 26639.5065 83.6535 1288.0495 140.7125 171.2895 5958.4100 13348.0325 17748.8030 12191.9955 29921.1140 28667.7975 DHAP 2/2 M+2 6749.6820 3034.7855 5265.0160 4741.6870 7899.8360 761.3770 518.4490 686.4490 4214.7285 3439.1380 9278.7035 3554.1330 4029.0780 6931.6905 272.9505 837.6100 552.4415 5657.8930 9757.8020 2369.6760 6859.2170 10036.5560 11294.2275 407.0480 1498.4245 358.5755 7316.4595 3636.7740 2963.8265 11178.5800 4061.7690 12732.6830 181.7500 1338.6545 182.1595 3059.0075 6725.1465 8739.2570 6093.7000 14015.3635 14375.1900 DHAP 2/2 M+3 1522.6740 808.5820 1297.9730 1412.4480 1959.5065 37042.9905 4220.3635 33684.3225 19276.1800 1048.2605 839.3730 2482.9595 844.6145 1747.8985 1729.6600 22461.0275 26300.5750 10399.3820 37715.5140 1336.8460 2459.7315 774.3855 1384.8440 2641.9320 2625.1835 2947.0100 20422.4125 75702.9780 18165.6225 1910.7340 1002.6040 636.8240 2783.9930 1179.6940 2826.6730 9207.4390 59218.1835 12758.2950 11731.0250 608.6585 1352.7875 2200.2185 1658.3990 3579.1470 3349.2825 Ethanolamine (232_144) 6429.8135 4830.6400 6746.8065 4437.0975 6742.5375 1590.6265 949.2770 2084.0045 1469.8980 1342.4265 2368.1165 2919.9715 2196.3275 866.8385 2686.1885 799.1885 1142.1620 606.0405 1422.7380 944.8520 1175.9320 625.2550 914.1800 1122.1705 1252.5635 3498.6935 1730.6755 4414.6165 2220.3165 2101.3675 1608.0635 2863.6810 2578.5340 1820.9950 2393.0560 2783.9755 2890.2560 2181.2820 2630.8415 2937.8345 2895.4730 1983.6360 3185.4665 2361.8620 2095.7105 EThanolamine M+1 1428.2630 949.9105 1348.3790 877.9810 1459.3230 45.9660 68.7335 157.2765 33.3045 297.0315 494.3185 628.9380 644.2640 39.2042 720.3065 35.6496 126.6195 165.0915 353.4020 101.3245 177.5285 192.2315 372.9535 370.3475 124.4330 441.9149 160.8580 701.2295 650.9765 656.2240 447.4355 94.8005 487.6430 208.8180 33.5780 229.6550 323.0960 643.8615 833.1240 395.6730 649.2760 142.3870 357.6280 Ethanolamine M+2 516.6590 348.8750 501.9320 456.2295 621.7375 460.5480 136.1105 387.8530 308.7660 72.5759 133.1295 257.8840 259.3520 184.3210 125.9685 315.8560 226.4561 137.4990 62.9180 244.5095 40.7500 775.9565 329.0325 914.3010 645.9095 128.3160 211.7705 295.4635 141.5925 398.7060 297.3445 511.2000 627.7060 372.5810 524.2890 205.1445 117.3100 161.2181 297.0595 529.1410 222.7630 Fumaric (287_329) 34080.5275 21252.8490 32287.2525 25567.2980 35544.8825 187032.8035 36048.4315 125343.7090 138095.4015 55172.3410 54041.3920 93370.5005 68409.1030 125629.4070 121775.8246 178616.1104 190386.3820 156360.4857 208858.4645 88832.4195 127434.3688 82393.1375 132764.5366 259842.6100 165690.2530 119794.7380 100516.8070 194456.5820 100390.7295 78064.8140 78516.5880 76002.6800 109499.4695 174307.8549 130796.4425 98678.7540 139829.9960 111177.4645 122661.9865 59436.7220 88342.4300 86938.3250 76947.8005 199785.2055 123399.1910 Fumaric M+1 8940.9230 4787.7460 7478.6900 6551.0515 8058.5585 45963.9770 8486.2050 29806.0095 34012.9895 16395.6725 15089.7850 27412.7310 20146.6300 31655.2395 29857.8975 43241.1615 46577.2705 38146.3470 50096.2255 25439.9995 32685.9240 21287.5300 35188.4950 61159.0175 41044.8450 28127.6590 24236.8445 45460.0385 23944.3760 19731.1695 19569.2935 18551.6930 26766.6680 41267.9740 30984.5075 23942.8575 33371.5225 26787.0220 29625.8660 15585.6480 21713.9200 23031.9505 18967.5280 47550.6370 32459.7720 Fumaric M+2 4521.6440 3081.7295 4995.0400 3931.2285 3619.6385 32262.5180 5520.2550 23696.7150 22628.6915 16679.4750 16575.6930 31082.5195 22245.5225 13916.8005 12254.5210 31054.4665 33577.7200 25948.4700 34231.8730 18991.0685 27154.4290 16948.9615 28143.0805 26342.8325 17188.1995 14461.9720 12255.8840 24940.0010 13049.9735 10685.9550 11064.6960 11901.7500 16862.5405 17635.7670 13862.5095 13051.6150 17944.5095 15488.0435 16084.3310 9294.8100 13379.6575 13602.7630 12479.1630 20211.3400 12509.7300 Fumaric M+3 1257.9315 669.7620 813.4720 609.1645 416.1235 7213.3095 1670.8040 5502.3620 5769.9705 9486.7765 8106.3870 16519.6750 12296.7965 2271.1830 2381.3400 7578.9750 7350.2270 5852.9205 7369.1665 9942.9815 13938.2475 8709.5505 14380.4950 4122.5655 2891.2670 4526.5280 3763.0030 6802.8910 4027.5625 7687.1540 6781.0635 7845.1185 10471.6090 2976.5710 2471.8360 3501.7910 5234.7150 4326.4575 4987.8245 5748.5590 8026.6975 9836.8140 9088.1880 3318.3940 1823.6705 Fumaric M+4 3966.9145 2226.0100 3341.9715 2634.7760 54.1106 2746.6860 1393.3405 1370.7725 42362.6195 40590.7640 74464.4145 54761.0265 352.6635 2266.3150 2304.3825 1856.3715 3096.0120 55443.3050 79144.1800 45228.2300 76478.4915 927.5655 499.1225 884.0780 778.6435 2277.1020 450.1915 32021.8640 32203.5675 35935.7150 49305.8505 388.7295 286.8210 663.8990 1159.7285 637.2670 1092.7880 30650.1855 46928.1175 49330.5515 46219.6310 284.7530 524.0525 GABA M+0 85641.2795 56254.8100 88245.4680 74626.9770 78556.7700 151109.4630 34922.9955 102131.4900 117315.2055 88839.7985 84438.5400 154437.9320 112022.7785 88018.8820 106866.8010 82692.0845 92593.2150 75229.6030 109266.2370 65420.0455 94382.1455 60529.9650 88329.2530 103459.8900 87343.3115 49841.9810 42100.7975 80974.8935 46449.5305 40610.5110 36359.3335 38806.4940 52048.1695 60802.1230 56819.8750 40750.8675 57859.7995 44758.4545 55042.1270 29099.5410 38222.2445 38759.8860 34431.1580 62076.6335 44405.2460 GABA M+1 20820.5775 13102.8305 21073.9045 17329.1840 19628.2595 35883.4580 7949.1490 24438.2040 27537.0700 20077.7765 19704.4560 35559.3390 25571.3745 20511.1635 24593.2475 19223.3250 21729.1385 17965.7090 25942.6420 15833.8215 21658.9080 13910.5530 20474.9555 25223.3935 20319.7620 11934.5970 10074.5880 18967.9380 10910.1270 9829.3070 8671.7810 9163.6845 11833.9810 14097.3475 13551.5455 10311.9085 13308.2040 10735.3905 13419.4695 6661.1820 10036.9050 9005.1655 8208.4005 14869.0805 10113.5100 GABA M+2 9247.1395 5236.9615 8483.7300 7639.1115 7909.4135 14401.4885 3484.0805 9588.4660 11136.1420 8105.0100 7508.5590 13643.5775 10173.1910 8445.6215 10885.5135 7748.4270 8668.5155 7076.8095 10244.9545 6158.5835 9838.2775 6126.4885 8586.8575 9288.5605 8779.8485 5622.0065 4121.9345 7960.3820 4869.1810 4285.6830 3689.3215 3548.1720 4959.9400 5669.0165 5006.4525 4003.9530 5706.2920 4386.7990 4839.4220 2776.8990 3665.1340 3661.9015 3220.1185 6170.1990 4509.4270 GABA M+3 1313.0955 854.4230 1412.3345 1154.5525 1219.2165 2713.1345 507.7295 1415.7085 1309.7590 1143.5075 1330.6675 2506.6970 1927.9745 1464.0040 1400.9730 1165.5545 1556.7250 1156.7535 1548.9630 752.9750 1362.5135 762.3580 1456.2665 1859.5485 1176.4560 653.1170 601.5770 1194.9045 838.0205 501.5220 723.0155 597.6480 600.8025 833.1240 892.9255 421.3170 842.7545 665.6055 935.3745 417.9385 495.4040 521.7855 492.7795 943.2715 681.5610 GABA M+4 274.6880 156.6375 150.7865 87.5595 99.6030 454.3240 33.2010 242.3140 210.0500 211.3795 110.6700 410.6495 293.1645 144.8475 182.0320 198.3760 166.1410 118.8905 249.5545 101.3320 275.3285 152.9850 160.9035 229.2675 134.1645 165.4510 250.3775 153.3815 75.1905 39.7720 46.2210 59.2410 57.6135 102.5325 38.1215 67.6377 61.9400 80.7240 119.4585 45.6154 Glucose 2 M 2112.0550 2804.3055 3107.7485 5208.6660 1620.4150 135.8085 85.2810 862.2585 1757.8900 2681.7255 2946.0665 644.9700 1598.2820 129.3085 1158.4495 33.8030 186.2970 2025.8785 1181.0960 2044.5065 891.9895 2338.8040 8011.9060 210.4312 328.7175 228.2940 374.2915 2150.9850 932.1115 2319.9140 1662.8920 3828.1825 3771.5790 443.2375 304.4610 433.1760 653.0689 1076.9855 1466.7685 1501.2440 1888.6625 47014.3630 7355.3075 Glucose 2 M+1 1488.0705 1346.4925 1684.4270 2616.4385 1013.7755 105.5120 508.7000 658.5360 1278.0845 1805.1180 400.2210 909.1785 436.7790 1084.8250 699.1780 1133.2215 475.7735 1326.7420 4481.9260 114.9850 114.3080 91.8740 168.7045 1033.2940 585.5630 1021.1900 832.8660 2460.6210 1551.5015 216.2380 757.4845 283.3400 870.4625 481.9155 295.3340 304.4750 1122.4810 21882.0970 4054.9880 Glucose 2 M+2 571.7320 742.3915 838.0195 1109.2170 475.6155 128.9555 239.3360 609.5970 835.3670 137.5170 543.4910 410.4220 457.3280 265.0665 405.1565 189.5640 511.2460 2030.5525 103.2390 93.1730 124.7825 629.9085 196.3905 649.2000 467.9070 933.8865 790.7705 156.8335 385.2545 85.2810 312.6440 221.7850 138.3375 214.9235 220.6890 13450.1375 2083.9335 Glucose 2 M+3 122.7965 160.5795 326.2805 268.1445 131.2720 112.3815 126.6885 231.1605 674.4285 77.7945 174.6470 138.0120 110.3445 277.8040 115.6600 101.8815 386.9220 221.5420 77.7945 4534.3930 469.6565 Glucose 2 M+4 88.8615 1066.6945 Glucose 2 M+5 358.2430 252.0690 Glucose 2 M+6 959.4555 288.1920 1199.3165 2036.2350 1927.2360 2003.2555 1002.0140 2986.5910 2271.8245 1781.7090 2598.2020 1686.7725 3399.7555 1238.2280 1784.5980 3130.1610 Glucose 3 M+0 9931.9470 8442.6895 15410.7005 24240.5440 13180.5555 135.8085 320.4970 1039.7620 2163.1385 3024.3333 3719.4495 1075.7035 1359.2775 368.6200 1154.5995 135.1755 335.8125 2959.8782 3321.2157 2569.3822 1320.4430 2415.9518 14652.4310 641.5535 480.3263 107.1720 747.1010 4740.0430 1669.6150 3262.5025 3511.2160 8061.7305 6809.7440 2296.2939 1285.8945 1231.9565 5245.6320 4841.9585 3638.1310 7739.6347 47014.3630 13535.4405 Glucose 3 M+1 5517.9970 4389.6270 6912.1775 12020.0330 6796.0495 105.5120 393.4090 1198.6470 1946.7500 2024.8250 521.7180 682.2755 775.7255 1776.7230 1749.9760 1591.2175 598.8865 1496.0895 7273.7683 408.4575 339.4140 168.7045 2480.9620 618.7100 1989.0595 1803.0295 3643.0250 3224.6855 1501.3530 731.4045 848.8750 833.2985 2542.4665 2570.8425 1775.2800 3163.8602 21547.7342 6622.8222 Glucose 3 M+2 2638.8490 2216.2200 3722.4195 6616.3985 2975.1315 128.9555 489.2695 939.4280 789.6005 137.5170 418.7440 221.7310 777.1230 826.2975 783.2925 289.9497 791.7365 4220.6935 103.2390 93.1730 96.9990 1317.8935 107.5800 869.6075 1045.2040 1994.7015 1944.8330 156.8335 385.2545 85.2810 312.6440 1234.4795 1192.5420 1019.1245 2342.0415 13111.0822 3966.0550 Glucose 3 M+3 794.8545 680.3165 1295.9575 1777.9560 1258.6985 243.6940 251.7970 112.3815 126.6885 231.1605 1163.7080 377.4480 137.4650 138.0120 515.9565 530.7260 115.6600 101.8815 386.9220 326.2890 221.5420 641.9360 2531.1420 1349.4960 Glucose 3 M+4 565.6660 451.7575 269.9370 331.2405 88.8615 41.3385 864.4940 215.9355 Glucose 3 M+5 83.7040 252.7725 358.2430 252.0690 Glucose 3 M+6 827.8295 442.2480 1088.0780 3633.8455 1843.4455 1716.5375 1180.9510 2022.1185 2122.7975 2622.9900 2410.5090 2199.1195 16731.4460 2814.1615 4721.8365 4716.2875 Glutamic (432_330) 9613353.2710 4804532.4300 7846780.7160 7774842.4300 10018299.5400 8787217.2550 10530846.8600 8555293.1940 10544050.4700 12849944.9100 10309895.7700 8846273.0450 12265143.4800 10346514.3700 10848805.0300 8172782.3040 10352751.0700 8530721.2470 9808688.2090 11616839.8500 Glutamic m+1 3637598.4920 1807545.2010 2960156.5150 2957271.5920 3766502.9340 3334413.6420 3990323.6960 3219417.7460 3989594.9400 4840744.6440 3861266.2220 3335722.0670 4603866.1940 3915214.9510 4063846.1340 3081800.4380 3869198.0460 3203129.7350 3690856.6460 4380117.0950 Glutamic m+2 3099008.4390 1475831.5160 2665372.2200 2452377.8970 1773687.2700 2880511.2600 3373802.1020 2631112.4820 3267293.4440 2259521.4900 2601755.0360 2228409.9620 3079835.8950 2678372.3130 1896593.1450 2233264.0590 2783619.4100 2317724.1660 2634464.9850 2028694.1470 Glutamic m+3 946948.8775 444260.5870 828432.0745 746414.4570 435799.6070 882009.5665 1003913.1430 793156.9420 971242.7540 550637.1060 734890.6220 621673.2265 872678.5670 758385.3450 471088.3670 642220.8705 798698.5775 668772.8325 758816.4470 492001.1570 Glutamic m+4 385389.1450 176898.6235 353520.2520 298375.1060 108157.2375 362587.1535 405427.7435 314170.1120 386402.7155 131498.2810 262778.4645 219260.8580 309259.8180 267190.9705 111208.8800 245402.7145 303717.6330 252188.0860 287126.9900 118809.5855 Glutamic m+5 94352.7515 42885.0605 86692.3740 74183.2745 18297.0080 87806.9810 105689.9520 71851.4735 89838.7070 22674.5865 60494.3645 50637.5870 72229.3600 63396.2135 20174.9370 59132.4430 76147.8575 61037.1350 70191.8600 21557.6095 Glutamic M+6 25365.7780 11007.6160 24674.0820 18807.0035 3131.1630 23702.2575 27177.6345 18965.9220 23413.3560 3488.7770 14889.9505 12605.3125 17534.9545 15815.4165 1942.3890 15097.7195 18430.3070 16786.8025 18196.1935 3354.4090 Glutamine (431_329) 8564.9275 9485.6435 13861.3655 13907.4390 28618.4250 2680846.0200 481685.6105 1164805.3130 2221462.2880 114615.2990 102351.3890 146748.6381 100129.6570 2177605.3340 2909777.4310 2553031.7980 2350428.5310 2331123.4360 4228982.0540 112713.1480 229428.2315 159668.3155 227943.1755 6620458.0840 5505516.3840 1979895.2300 1472298.6100 2907626.7180 1433955.9260 58411.5330 66314.6700 60964.6220 50154.7060 3049745.8350 3112298.4070 1264202.4070 1355097.6740 971656.6760 888018.3315 32050.6380 28078.6470 32694.0423 43967.6416 2731678.8900 1515037.9360 Glutamine M+1 3876.9685 3852.3255 6520.9480 5703.9740 11211.0320 1006233.5020 179960.0250 437274.3435 839351.8810 41635.8973 41583.0635 55061.3220 36874.9190 821858.4411 1089743.9630 961618.8070 877533.1925 875481.2755 1593446.0820 41662.7240 88226.1225 61208.7675 86795.5980 2490278.4030 2129841.9350 730240.6814 549986.5645 1091139.9970 528037.2174 22777.3205 25705.2970 24167.1595 19646.6495 1145770.1110 1163337.0590 474364.3280 507563.6685 362393.8870 330001.4900 12673.5880 10878.7895 12830.6045 18289.1880 1021097.9610 562941.1545 Glutamine M+2 1743.4640 1576.9170 2731.7625 2871.6225 5191.6495 460617.6575 80483.8770 200004.8275 386428.8920 20300.9465 19914.1335 28055.6890 17705.3100 374428.1835 498517.2430 441110.2625 409231.9640 396859.0735 731753.3275 21494.3955 42800.9040 30539.4625 42153.7385 1143092.2700 979724.5600 334357.4835 250439.6055 496386.2720 239348.7690 12103.8525 12420.0915 12012.2405 9045.0585 531620.6960 536936.6900 215766.7490 227998.3295 162825.5060 150512.9965 5705.7690 5712.7855 6224.3710 8760.9915 463423.1626 257053.2275 Glutamine M+3 357.2975 496.4945 369.9375 1107.4780 1154.8460 112669.2365 20171.6065 48338.2305 93556.2580 21474.5535 25138.6385 33739.1850 26799.4465 90100.1015 120660.2895 107342.9320 100149.2490 94873.6550 178572.9635 22420.2815 44068.2300 29762.8230 38953.4150 273210.7125 238386.3745 79748.8935 59752.3740 122720.7910 58767.4950 11461.3960 14032.8675 14671.9395 10378.6495 128908.5745 129643.2985 51347.6075 54921.4110 38690.5370 36257.9925 7897.5335 6325.2980 8502.6290 11718.9785 111084.8780 63535.5595 Glutamine M+4 1678.2475 2429.2345 2272.7520 3535.3935 422.7780 26123.5885 4824.0895 12011.5230 22792.6635 202914.4640 275645.1175 369531.0420 283666.4425 21423.1380 27787.0440 26243.4651 28762.8190 23033.4940 44795.9705 226196.0085 443187.1145 291878.7335 376873.1215 63109.5660 56442.3590 19437.2237 14035.5050 28540.6665 14510.3535 146252.9080 173565.5545 180588.9065 134745.6210 30056.7925 29148.6570 12637.3110 12888.1515 9938.4085 8300.7746 98087.8325 73566.6130 95583.3165 148968.0925 26867.4315 14420.8295 Glutamine M+5 38535.2080 52925.0510 51571.3800 79204.8635 1680.2055 4758.7830 763.9980 2383.3045 3876.1785 4418791.3270 6108434.6190 7972349.7390 6096138.8230 3643.0660 12910.5985 5203.8670 115314.7815 6225.3820 7556.0020 4988112.0650 9623720.9160 6197060.7020 8151767.8740 11126.4615 13024.6950 3088.7915 2821.9090 5690.6245 3079.8590 3192991.8500 3807994.9680 4001522.9190 2912731.4200 5136.7440 9675.6580 2267.2565 2600.5080 1958.8820 1877.1655 2208729.7820 1687714.4950 2153151.3810 3366959.1450 5040.0595 5389.6110 Glutamine M+6 12209.6805 15712.1190 17340.3420 25473.5060 573.3000 924.6525 258.9200 783.5445 1447519.6420 2003689.8500 2610396.1860 2044492.6590 493.0805 3379.2355 1012.6765 35783.3870 1316.7145 1974.7645 1610435.2060 3134297.9540 2020104.7950 2653613.4550 2018.8885 2989.6680 676.0310 596.0630 986.6295 526.7545 1037661.4590 1246808.8020 1308220.2970 933292.7655 1164.7580 2602.6575 563.1705 607.8165 512.8355 404.8455 702280.8115 530373.5135 686767.2620 1061596.8870 1139.2515 1549.6965 Glutamine M+7 6351.9015 7874.8820 8616.1315 12444.5655 176.5300 358.9755 84.3740 691119.1415 967059.7135 1271380.7090 978877.9930 1684.4905 170.6925 16157.3400 292.5230 264.8625 785074.9740 1481036.4880 977837.8740 1269007.3800 292.1685 757.1325 161.2680 86.0000 498563.0520 584027.5255 623744.8680 449609.5340 93.8245 1267.4035 79.1680 180.0880 331254.6640 256478.9035 326719.3280 518491.4175 209.2965 570.8240 Glyceraldehyde-3P (484_457_425) 4377.6165 5198.0110 3716.5845 4141.5745 4207.2715 107.8145 58.2645 211.9635 7206.7910 5375.9050 7875.2965 11330.9450 4350.9000 5982.9655 54.0330 542.1245 75.6320 95.1320 4307.4750 5811.9285 3942.7080 5412.8850 7452.7530 6050.3435 1896.8785 588.1350 1816.6340 274.2310 9793.4030 19407.5085 4295.8270 5961.3715 8163.6565 7762.8850 182.0635 492.3490 204.5020 39.6120 4712.2255 8207.3960 6932.7600 5319.4795 10669.7885 6884.0940 Glyceraldehyde-3P M+1 1821.2160 1820.0520 1520.2950 1303.1860 1251.3135 355.6075 222.8220 432.8255 2848.0850 1912.1085 2813.2485 4009.0240 1254.1640 2213.9840 294.7260 374.2905 188.9010 411.6475 1372.3550 2516.0300 1151.5465 2185.1170 2519.1485 2630.6365 2525.3000 968.4710 2584.9090 408.0520 3261.4645 7513.9365 1718.5485 1908.8660 2545.3850 2486.8200 419.2790 631.2215 410.7610 467.7660 1656.3995 2764.2215 2451.1915 1775.2210 3506.1180 2356.0380 Glyceraldehyde-3P M+2 583.9530 992.6955 694.0825 584.0035 695.3270 184.3525 104.2615 1567.1980 892.7145 1214.9420 2126.0720 382.9850 810.3230 131.5905 151.4105 171.6045 160.2130 576.4680 1203.8430 662.3385 875.2240 1159.2920 1049.2330 1352.6945 507.7050 1386.3610 240.3180 1520.7720 3577.9440 615.6040 740.0005 1438.3865 1415.2525 173.9030 243.3020 261.3035 604.4740 1109.1935 1252.6950 989.1415 1818.6890 1060.7325 Glyceraldehyde-3P M+3 99.3630 263.8040 47.5912 80.6705 4813.6865 2144.1330 3184.4685 5020.1130 251.4530 208.2500 468.3120 134.4915 105.7875 5337.0690 4103.6555 3543.2410 4522.1430 91.1400 195.0455 168.6635 76.8180 31788.5360 13254.8070 30357.2475 7805.5760 370.0970 714.7975 91.1400 266.3970 348.6790 4709.2980 8205.3030 4982.8825 5496.2160 300.5030 145.7934 170.6610 363.2005 135.1325 Glycerol M+0 1768.3330 467.3810 2543.8085 1128.1645 3174.7075 604.9985 85.2810 266.3970 499.2875 44.6620 353.4085 477.7855 387.1895 187.8640 1768.4430 1215.8015 1200.0975 976.6765 1581.7600 1745.6645 1147.3180 1373.3640 915.1590 3817.4255 810.6100 915.3100 949.1480 689.2780 920.6345 192.7740 952.9205 1082.8915 2204.1320 1313.7375 2394.8885 657.3365 1172.4125 999.1870 1383.8175 2460.0135 667.8445 1451.9205 1568.7760 1792.8815 Glycerol M+1 510.7075 237.0395 910.4480 356.2485 995.8960 253.9675 105.2325 130.9115 83.7035 558.9650 430.8435 402.2150 408.2815 583.4190 507.0000 445.8085 172.6150 439.6855 1135.8855 231.1725 136.3845 241.2985 177.7850 305.7455 166.7865 201.6770 780.7465 482.0555 767.2360 268.0400 401.6635 327.0420 389.5435 638.4945 137.0355 335.8755 466.7015 525.8900 Glycerol M+2 115.8780 54.9799 385.3755 456.8755 219.9840 88.2105 46.6617 134.1755 191.8195 249.8110 171.1828 198.0455 73.2375 403.4595 84.0550 171.9895 40.7999 126.3860 249.8190 157.6645 400.9495 161.8910 99.0165 104.8110 308.3450 88.5360 224.6910 126.3630 Glycerol M+3 988.8985 760.5165 765.9825 744.2195 109.0425 117.2380 232.1945 261.7535 76.9360 618.0840 163.9780 204.8155 274.1265 Glycine (246_218) 1767106.4450 1091023.0620 1991424.1760 1572650.1130 1989364.2510 3447782.2190 756106.2685 1996253.3370 2727925.5840 2620856.4680 2682317.1920 3938445.7880 3201573.8360 1982268.0630 3218293.1310 2144389.6590 2506560.0180 2147518.9670 3304246.7730 2098915.4450 3423234.6760 2275736.3120 2810135.2390 3657657.4420 2969129.8560 2356941.8490 1823441.7250 3976139.3030 1668646.0610 1883890.9980 2267001.5560 2028450.2690 1927542.5000 2238760.5710 2489173.5230 1573718.3550 2348430.9510 1839570.9580 1781090.1990 1564650.2490 1589091.7240 1662186.0590 1671992.4040 2086274.5940 1868724.9030 Glycine m+1 380474.4815 238866.4610 435052.8540 343189.6610 432915.2530 753060.9075 161818.8170 430229.2695 594448.4630 566840.6585 582974.4955 873155.0640 699874.7525 428051.0515 709821.6085 469381.1150 546632.9580 468337.0775 716685.0670 456517.4585 747187.0650 497518.2930 617278.8135 800439.4565 643654.6200 515038.3995 395399.4510 869930.4700 365257.0620 414313.8870 485762.3505 440373.1380 423603.0375 488561.2580 541636.8355 343853.9160 513815.4650 399268.9605 383179.2095 335809.3815 342810.3885 356679.2165 359320.7040 450569.3015 407105.6625 Glycine m+2 162636.9245 99785.3950 181276.9385 143267.5410 182961.7425 349424.5575 77379.4065 205197.9870 276103.8365 238315.4785 240446.5260 357853.4170 295481.2975 177186.4135 302973.2515 211462.9845 243766.0705 207654.2195 315500.6405 191443.4315 311279.5325 206205.9165 256316.2025 334498.9655 269716.0880 235516.2830 181528.8345 406412.4380 169009.3015 171727.3550 203301.8085 182404.3590 174266.7730 201721.8860 226477.6175 157902.3455 236264.3035 183073.9570 176963.1505 144143.7180 140536.1775 149858.9285 149110.9070 189665.6100 168166.3605 Glycolic Acid (247_189) ? 4613.9490 5195.9660 5942.4525 3975.1060 2442.5575 3028.6470 1193.9360 2895.7010 2261.6570 6647.4655 6656.9340 10336.6460 7783.4945 2055.3625 2239.4440 3121.7790 3958.3925 2440.1605 3470.8005 7369.8055 9715.9445 6514.3735 8945.7435 4171.3340 3560.2120 2874.8870 2070.8730 4799.1080 2460.1275 8134.2840 7377.9060 9428.7965 11133.6605 3670.9585 3234.1355 1856.1725 3004.4860 2882.4330 3406.2870 5599.5135 8369.1055 8839.6250 9786.9210 4456.2230 3469.6870 Glycolic M+1 850.0170 1026.5925 1177.0080 756.3600 522.0390 648.7700 165.6080 659.1275 362.6445 1541.1565 1432.4730 2290.0160 1867.4875 461.2210 636.9555 771.9390 1078.4995 273.6470 834.4390 1966.8680 2257.8210 1382.2725 1967.9320 815.3630 679.0365 729.8660 313.7250 845.8465 553.4985 1691.3090 1624.3775 2047.1000 2315.5840 641.9205 439.8980 373.4320 490.6565 730.8255 587.1035 1090.4730 1694.5800 1893.7670 2323.3760 1010.5980 583.9895 Glycolic M+2 99.6030 517.6070 473.9325 312.9670 199.0120 849.6420 149.9600 639.9050 567.1605 372.2715 511.5920 877.7530 767.5125 139.6950 166.3830 862.6355 1044.5630 386.9395 884.7785 643.0905 1090.3685 404.5070 724.2200 326.2680 254.9780 797.8710 381.7000 1269.0475 663.7575 774.3740 559.0020 775.4260 980.2040 221.4570 245.8935 667.6095 511.2895 624.3000 893.1150 704.0285 697.7565 738.5460 1332.5050 461.8610 240.0175 Histidine (440_338) 5020.6880 6661.5240 6046.3855 5496.7170 4881.9525 6491.0915 2307.3110 4716.7830 4898.4530 4464.5140 5153.3710 7923.3175 6523.6040 5113.5185 8201.6770 5815.9605 9209.2315 4369.6070 9478.0340 4338.6255 7120.2085 5340.7530 5347.1405 14908.7770 11372.3270 11262.4335 7063.5345 16832.5565 7915.0205 6455.6570 6944.4505 6212.8665 6452.3220 9534.3640 12177.8990 7219.1940 10223.4290 5917.5270 8960.2790 5696.9485 4647.0945 6125.9100 7507.1305 13961.9195 10879.2710 Histidine M+1 1876.2095 2417.9635 2569.2165 2025.6260 1850.3600 2202.0060 579.1855 1712.3145 2022.5690 1803.3055 1764.3620 3144.9545 2692.8425 1368.8950 3212.8665 2234.7925 4049.2635 1441.9155 3508.8685 1940.6670 2736.9350 2026.7850 2098.6300 5905.1710 4942.5760 4580.7600 2386.4885 6882.9055 3217.4160 2441.8630 2622.8505 2536.2920 1968.3185 4190.7080 5701.0365 2810.0125 3305.7470 2027.0310 3302.1555 2044.5770 1963.1800 2322.9590 3047.7470 6766.6955 4441.2545 Histidine M+2 910.3150 1008.6300 1078.3640 1051.1695 375.8980 821.2485 415.9370 708.8270 757.2385 593.2805 863.1350 1251.7115 830.2075 856.6440 992.7185 725.9320 1263.2010 628.8830 1725.8990 651.3810 1183.9030 825.0135 1062.1420 2680.5610 2148.4550 1915.2915 1228.4385 2965.5865 1306.9000 978.8700 1230.5325 1176.6890 949.3455 1598.1790 2292.7610 1194.8815 1408.6315 894.9770 1560.2915 606.0795 771.6040 1078.1325 1688.9565 2735.7927 1988.2410 Histidine M+3 112.3810 500.2535 291.4675 329.2940 149.4680 1678.0450 142.6380 39.4460 84.0315 147.6780 851.7330 221.1750 146.9060 357.3045 4526.4918 267.1175 755.8380 228.3805 488.1600 509.3810 493.0075 124.8983 970.7398 535.4726 412.0035 1065.9355 462.5410 202.4220 414.5575 219.1565 620.4500 284.7158 715.2950 337.0930 682.9385 454.2875 484.1010 201.2570 107.8450 418.0710 282.7366 406.3980 1314.5230 Histidine M+4 Histidine M+5 Histidine M+6 Histidine M+7 Histidine M+8 Homocysteine (420_392) Homocysteine M+1 Homocysteine M+2 126.3815 Homocysteine M+3 Homocysteine M+4 Hydroxyproline (416_388) 5746.4655 4108.9260 7372.9540 5251.9350 10590.8800 4196.6675 1099.0215 3147.0410 8513.4485 3271.8850 4967.3950 7496.0660 9263.0815 3215.9885 3459.4160 7013.2285 8844.4250 5908.3140 9996.9585 7574.3490 9910.9845 8674.8880 7030.6195 13982.8235 23010.1455 14198.7440 8155.3775 23253.6600 10634.0000 8961.6215 9254.8545 11035.7735 10933.7675 23852.4035 12486.3125 15018.0680 11386.2920 8247.7290 7238.4165 18218.8075 12671.7895 7658.6780 10955.2620 18253.5835 9038.6115 Hydroxyproline M+1 1882.7235 1480.1470 2613.7545 1868.5070 3885.6205 1497.0585 287.6640 1255.8690 2833.6900 1035.6330 1615.5165 3041.8720 3235.9415 1027.7915 1498.4865 2721.7295 3680.1525 2148.9095 3879.2100 2920.1300 3886.3250 3162.1990 2473.4030 5746.7645 8181.1810 5447.6295 3120.1600 8549.6215 3704.1165 3582.3915 3186.5850 3734.3820 3894.8155 8828.8990 4298.5385 4928.8725 4248.1745 3404.9665 2548.9030 6989.8060 5023.1355 2802.8915 4180.7205 7057.9550 3145.3645 Hydroxyproline M+2 877.0795 422.6600 1490.7725 817.7930 2024.8350 855.9050 181.3985 695.6555 1360.4915 339.9400 1019.0880 1248.4225 1511.9520 573.4835 664.5250 1282.5215 1662.5790 952.2875 1754.7375 1216.0450 1691.4805 1593.6845 1215.4925 1941.2440 3707.2705 2489.8505 1059.5020 3900.2965 1732.5545 1661.0495 1032.6455 1599.6915 1706.8010 4102.5895 2364.4485 2261.1760 1993.0320 1154.9005 1268.7315 3181.6570 2219.5650 961.4730 1805.1550 3196.2545 1268.1030 Hydroxyproline M+3 127.6920 202.2050 179.1525 319.6395 208.5540 165.8460 157.0140 65.2000 87.9178 247.5090 45.9660 173.8735 406.8545 280.1400 346.2645 136.4785 313.8575 425.5115 230.8370 427.9790 850.5010 678.5735 449.2415 1097.4460 499.6140 244.1910 132.5570 257.3070 422.4665 1158.1460 540.6695 563.4510 715.8505 345.1745 178.7945 812.1120 557.7810 371.6880 529.8600 273.4730 Hydroxyproline M+4 76.8720 143.9395 99.9285 120.8205 277.8615 46.7625 207.5300 Hydroxyproline M+5 562.1560 581.9915 1074.4775 411.4785 519.7965 425.6465 882.9175 848.3530 1542.6485 2908.7700 1594.3240 925.5030 2803.5550 1311.2645 1614.9865 Hydroxyproline M+6 213.2745 96.1060 152.4300 146.9595 89.1870 223.6930 393.7950 602.4240 811.9990 492.7950 353.9800 788.8445 427.0505 287.1274 Hypotaruine (280_158) 19991.5955 13915.1775 20204.8360 16944.1315 19912.5786 16170.1195 7014.6635 14620.2850 17068.5295 10816.1680 15953.3085 19829.4175 18570.1635 10332.8830 15062.8055 17422.4340 28518.9620 17399.3235 28323.3490 16755.8430 25425.6345 16470.6215 21282.4825 36877.6805 26190.6090 77529.6575 54385.2090 106246.5570 63854.3315 53721.6590 55563.2085 58210.6710 49382.8315 69504.6640 61347.4955 43370.6595 58408.4320 37150.5710 44803.4205 42657.9345 36384.0385 35638.8093 40649.7645 53176.0185 35967.4745 Hypotaurine M+1 5338.1690 4059.4665 5382.5400 4270.8365 5184.2000 3942.1310 2306.3805 4058.8455 3871.8585 2748.8130 4031.3155 5325.9110 5112.9775 3579.6855 4475.6900 5163.1710 6485.1390 4410.8431 8053.5840 5012.5735 7052.6005 4541.9460 5333.1835 8891.2030 7065.0795 17794.2405 13153.7918 24197.3069 14501.0374 12646.4745 13300.5690 14102.0780 11951.2993 18112.0675 15576.1575 10312.2612 12454.8443 8947.9810 11665.1885 10263.6615 9250.5525 8152.4545 10632.0625 11933.9130 9090.3865 Hypotaurine M+2 2914.6525 2061.4985 2868.5450 3010.5220 3034.1825 3444.4160 909.8165 2839.7910 2705.6335 1644.7005 2316.8340 2999.3335 3445.2555 1866.7335 2251.3320 2491.1215 4587.0010 2389.3810 4465.4275 2628.1365 4648.2760 2569.0990 3257.9445 5514.9035 3677.2611 11363.9564 8496.7445 14867.6595 9650.9045 8898.1690 8193.3555 9991.2470 7131.3465 10667.3820 11642.6660 7042.0340 8380.0475 4718.1400 7272.0130 5474.0650 5831.5185 6017.7485 5822.8655 8423.9860 5048.2060 Hypoxanthine M+0 1088.3536 140.9415 2018.5810 1347.0995 965.9040 2202.5370 615.2950 1677.4345 2531.6545 1180.9978 1408.7013 2950.8945 1336.9898 2141.3235 1399.5155 2111.9925 3320.9855 2246.5580 3420.7340 2087.9336 2175.6759 2173.4333 3107.9013 3143.0420 1937.9425 1837.4375 1767.9700 463.1475 2269.6650 1263.5072 859.7780 1817.8590 1816.6453 2568.9740 1421.7465 1779.8870 2617.4735 2645.8855 3198.8955 1082.8591 1725.0790 1329.6629 1231.5650 3171.8305 1549.2420 Hypoxanthine M+1 372.2285 461.9855 112.2975 179.8405 696.4130 193.5035 669.7060 621.1845 465.1835 336.9075 829.4420 422.5305 691.4875 636.3715 679.2425 1040.4180 512.2145 972.7760 549.0515 664.0775 854.1380 1137.4450 646.7685 369.8060 400.2610 420.3925 190.7990 396.9885 402.2100 300.2070 558.7415 537.6955 650.2975 219.1585 665.3380 889.0875 646.0705 1077.4675 511.2325 714.9015 599.3580 438.3475 919.6045 450.4695 Hypoxanthine M+2 147.5320 103.5955 232.5033 195.0354 133.5275 113.9810 301.7980 161.2605 290.2960 139.6395 184.0775 430.3960 139.1045 414.5495 87.3000 252.2540 340.0140 218.2525 159.5560 273.8615 193.0775 315.8458 72.2610 192.4530 105.5135 97.7175 206.7820 366.6890 106.1970 273.2905 114.3090 142.9470 91.2040 283.6205 88.3460 Hypoxanthine M+3 74.2695 71.6100 Hypoxanthine M+4 100.4080 85.9935 129.8745 Hypoxanthine M+5 Isocitric (459_431) 985.1515 693.4190 1305.4245 957.0545 1240.4425 683.2765 523.9865 644.6810 624.1350 409.0075 994.8745 914.6685 1843.0365 1882.2550 1440.8140 1503.8715 1214.6065 2194.4505 2915.0675 3863.8645 2731.3320 3737.6022 5353.8988 5373.9408 1008.8265 927.4885 1296.0495 1005.0385 1455.0455 1714.2185 1925.0085 2245.6435 2603.1369 3404.1190 619.8880 1231.0140 851.9195 1191.1345 1771.1130 1805.8730 2781.5555 2315.0305 3851.1240 3509.2525 Isocitric m+1 (460_432) 406.7555 342.3950 515.1680 85.6065 360.4675 39.0357 4122.3515 11091.1630 99.7560 153.4585 355.0695 535.7305 300.1025 622.2565 509.1230 396.7285 449.3922 499.6470 857.8045 1224.7605 1605.8995 1265.6730 1735.3195 2249.1495 2052.9085 181.9545 195.1000 330.9943 214.9785 606.9060 521.7275 775.0940 983.8755 948.2170 1298.0515 314.5855 475.4240 493.1275 316.8225 820.4370 646.3015 909.7980 1194.4700 1423.8735 1475.8275 Isocitric m+2 (461_433) 101.9610 47.5960 1186.6545 232.6525 608.9815 924.1080 298.1490 281.6755 483.2980 343.3845 143.2850 189.2050 3602.1387 3982.1970 3035.9689 4616.0970 924.5470 1344.2520 935.1955 1227.2095 1110.8345 1057.5510 1552.7940 1368.7405 2227.6330 1732.1770 368.3255 349.4490 191.3940 443.9280 547.4250 325.6300 2003.5070 1902.9910 1944.1775 2225.8840 496.6430 339.2600 748.8435 586.1795 576.4790 730.3120 Isocitric m+3 (462_434) 253.4290 235.5070 82.6770 221.8350 351.6500 142.6980 237.8080 86.3900 402.2550 249.9170 50.7780 1408.6145 1283.5745 1068.0815 1646.7360 724.3395 1266.6935 658.6860 1025.8000 132.5290 95.4585 588.6055 379.0250 578.8275 555.2850 223.1025 397.3560 341.6845 594.9085 73.9395 613.5745 807.9735 859.7950 874.7150 311.3010 459.4395 565.1920 767.4080 94.7980 170.6410 Isocitric m+4 (463_435) 104.5785 261.4660 256.0100 502.3095 451.7650 866.0775 541.7485 827.5460 2423.7405 1707.8500 1872.3065 680.0810 891.3630 927.7985 503.7800 926.0730 1097.8410 1494.5715 1438.7720 Isocitric m+5 (464_436) 204.1745 250.5140 131.2275 142.5690 657.6510 445.8625 647.1225 1484.4860 1013.5870 1141.2835 674.8915 527.8435 547.7135 806.6170 711.0085 457.8715 1238.7005 1036.2245 Isocitric m+6 (465_ 437) 131.9145 380.7275 173.8990 213.8535 85.0860 452.0665 570.6170 218.0970 585.6675 296.7350 171.6555 536.3275 548.0870 113.9940 512.8695 606.7880 802.3250 793.9260 440.3650 Isoleucine (302_274) 181626.9330 128147.1265 222965.8175 193773.6935 199822.5490 829547.8085 160699.4595 511488.0885 608962.0065 481800.9275 422073.8670 917902.1325 565314.4355 522828.2545 652627.7785 1431119.1140 1729647.9850 1254064.1930 2169738.3420 890703.6795 1379873.0660 1000147.3650 1299914.9320 1599737.3330 1752053.6260 1407339.6160 972347.7800 2021695.1730 1051028.5600 795259.1415 709824.2700 846723.7695 1096361.8930 1660360.5700 1580301.0290 994761.2825 1283203.7180 1006567.1990 1445689.9940 492267.2740 694809.6230 755416.1690 657161.7570 2077302.5820 1313798.7530 Isoleucine M+1 47003.2320 33576.5475 57173.7565 49644.8160 53355.4555 219269.5475 41564.5055 134493.8635 163109.6400 129013.8470 108328.6195 237724.5785 145513.8045 136115.7170 169350.5900 379443.3340 452642.9440 337094.3585 569459.5983 232509.8360 353778.9550 257801.4895 339179.1465 425623.9987 461361.1630 372306.9650 253368.2120 532506.7325 277900.1130 206044.7305 188114.6075 217172.3420 285962.6380 439197.8090 417588.8220 261678.1835 335858.2295 265322.7245 376879.7150 131678.0710 183911.8815 196173.9130 171825.6650 547032.7185 345080.4265 Isoleucine M+2 18847.7200 13269.4710 23203.2740 20308.4610 21166.4315 80568.5980 15461.8460 52238.1060 62717.0655 48553.9770 41899.1425 90518.9810 58313.4395 52739.9175 65532.8085 149120.2305 175909.6370 128404.4670 218824.3290 91053.8245 136364.3730 99933.1015 129458.1380 163135.7910 177529.8885 140777.0615 99933.6885 205534.9275 106444.8385 78578.8580 71508.6445 85394.0185 111701.5140 169261.2800 162301.1100 100792.9425 132352.9080 103528.2290 140758.1275 49772.8065 71533.4205 75888.7505 68055.5400 211488.4715 132513.4895 Isoleucine M+3 3685.0745 2149.1465 4459.9095 3846.9250 3484.5810 14414.9560 2695.2055 8970.6445 11158.0035 7941.4455 6708.2200 15663.9880 10346.4640 8858.9470 11515.4020 26404.5160 29033.9940 22295.2430 36822.7500 15254.0585 23232.0065 16526.9230 23857.4200 28057.3630 30063.8865 24481.3775 16715.5235 35671.3350 19097.0560 14324.6475 13211.5950 14946.2375 18512.3495 28524.6790 26597.3545 18382.7255 22377.4650 17401.4225 24636.8655 8610.6660 12294.6860 13228.8405 12032.1200 35275.4170 22494.8555 Isoleucine M+4 672.4510 399.2385 768.9320 704.2680 774.5980 2534.2025 382.1520 1554.5200 1766.7980 1535.0685 1296.7250 2821.0390 1711.1880 1518.5145 2086.4305 4494.2495 4611.5505 3863.4760 6390.8550 2793.3430 3963.9575 2946.8805 3760.4915 4532.1385 5118.6025 4213.8315 3286.1900 6274.6050 3340.4050 2368.2675 1779.8830 2712.7675 3570.7420 4797.2835 4996.2725 3039.8260 3564.7380 3196.2890 4374.0370 1475.1730 2291.1260 2444.4330 1936.6310 6738.9615 3813.3890 Isoleucine M+5 432.1520 162.8845 69.9825 230.0705 106.1130 378.7460 498.8465 474.4135 881.9300 252.9378 431.4745 154.9380 498.4885 548.3060 591.4170 544.8975 275.7545 662.4100 321.7825 121.2720 159.7337 190.5325 383.7280 440.0210 450.7380 318.5610 564.7055 249.4655 438.8595 87.9485 145.8860 184.7180 99.3470 773.7675 403.5520 Isoleucine M+6 Isoleucine M+7 Lactic (261_233) 5183151.3000 3200709.1250 5700293.0840 3698401.0540 4688267.9140 653196.0065 96108.8425 269785.0750 389216.1970 5136257.4360 3935577.9270 6860222.0650 4809290.6170 4819131.1520 5254846.3890 331113.5355 850142.5530 350174.4715 595670.2510 6117849.8290 9260549.6500 6758595.6460 8713037.2500 6938269.5170 6021657.1980 240943.4015 203379.8105 527839.4460 232877.3715 3739218.7330 3663510.1060 4295628.7620 5314623.6850 5672949.9660 4406365.9280 264685.9560 410498.6825 300508.9930 400211.0870 3995180.3590 5642699.2640 6754386.0480 5257610.3270 6725109.4110 4557007.5500 Lactic M+1 1195412.2110 732138.6910 1299427.7220 835868.4930 1078546.5810 170717.7220 26643.0835 78636.8360 108684.9790 1175826.8090 901688.1145 1577394.8010 1111258.6320 1085347.6100 1203442.6610 90704.2300 210249.0630 97296.0005 153202.2465 1402545.0440 2138048.5310 1565499.6190 1983503.3990 1567197.3140 1385402.7700 64570.1425 57952.8565 139520.0410 63973.5505 851933.3470 838684.9515 983496.5370 1234410.1830 1300815.3460 1000530.4950 73830.2505 113723.6795 86996.6125 111220.5975 918223.0505 1307302.6460 1526325.0180 1202186.6410 1504948.8240 1035789.8260 Lactic M+2 501408.7045 309447.1980 551260.3900 350539.6880 456806.4020 150021.1435 22419.0330 79020.7075 97676.7400 501065.9005 383571.3750 670944.7420 476508.9555 455082.9110 510463.5430 102519.6240 155007.0675 102484.4470 143609.1155 597933.6305 902016.5590 667419.9900 849665.3565 662460.6545 592489.2265 64309.3435 58585.4825 125693.9445 61646.1770 363423.5005 354435.2705 416066.2875 520556.2665 548287.0670 428166.9340 77006.4805 113284.3150 88177.4625 103497.7595 388190.6160 555682.2210 642888.6840 507874.2615 635993.8785 440942.3575 Lactic M+3 75676.1120 47696.6520 84440.5570 53777.3835 68060.0100 6909191.4330 1027187.1400 4311627.8030 4837560.6130 103056.2750 78699.0625 145184.9120 98568.0155 176822.9400 76354.4745 6171694.9010 6264719.1190 5997218.8870 7805854.0730 118469.0270 177198.8920 139131.9050 167143.0445 98914.8550 88231.1825 3712174.5720 3408032.4760 6404606.2900 3451410.5920 69861.2310 61807.6740 71658.0990 91373.4490 82781.5785 63528.5225 4251529.7690 6023426.7830 4794603.3230 5392905.5590 72104.7985 104353.0345 120768.6525 97684.5235 97220.8080 65975.4680 Leucine (302_274) 137559.9445 106351.1515 165321.6130 148185.6970 142296.6265 625006.1240 121981.1075 394380.0845 461794.3605 384758.5025 333354.0685 687456.6035 471644.5780 376819.8255 461855.3965 1061262.8390 1232172.2220 961042.4310 1657192.8030 671393.7290 1064761.1290 797171.1170 1011329.2220 1170454.7890 1284638.8720 1153921.6480 734242.1830 1611403.3650 810813.5830 630777.0185 549951.8790 666356.4735 830566.5460 1128247.8390 1040767.7750 770659.5405 942321.5615 742176.4505 1072639.5680 384209.3935 495196.0490 547973.5640 468704.2170 1384524.6260 857088.6370 Leucine M+1 36262.9385 27476.1845 43822.4860 39163.8425 36324.6345 165765.5960 32906.6900 101632.9745 123429.1325 102154.0170 89209.3195 179826.2245 122091.9745 99119.7275 120243.4005 279731.2625 328173.0150 257571.4400 439602.9775 176600.5290 283137.6375 205266.5180 265588.1440 305373.2635 337606.6185 304380.7295 197706.9495 425505.0375 216719.0525 163531.0880 141715.0410 177493.8825 217560.7435 294525.5465 270935.3685 203781.8575 250780.6190 198048.4050 285226.8550 99176.2930 129991.5920 143164.8855 119575.3150 365260.2560 227388.4000 Leucine M+2 13306.2030 10933.7715 17503.7455 14849.7810 14311.0805 61635.4400 12935.6085 40141.4760 47046.7385 38876.9090 33795.6475 69167.6500 46267.5275 38394.5025 47820.8455 107687.4265 129714.7775 98869.9375 163731.7070 67351.6815 110632.1310 79822.9045 103818.6220 117382.0655 131601.8255 117044.9040 76236.7655 161853.0910 81641.7960 63293.8785 55146.1215 66516.4220 84061.9845 112870.9300 106128.9500 78839.5045 95075.0040 75236.2510 109914.7505 38378.9830 52073.9060 55244.0865 48420.3795 137861.4565 85856.7855 Leucine M+3 2633.5285 2049.0605 3133.9595 2706.6405 3064.3285 11331.2825 2552.5645 7190.3005 8942.6840 7231.3175 7147.5535 13547.5085 8537.5720 6778.2125 8471.7820 19366.8855 22567.9610 17736.8305 30211.9545 11854.4455 19184.9980 14741.3875 17946.7800 20637.5825 24082.7380 20704.4675 13817.3810 29731.2495 15599.5970 11593.3785 9909.8075 11674.1250 14946.8470 19960.4580 18982.8335 13767.3580 17839.1745 13833.1680 19135.9665 7337.7930 10053.7165 9738.6460 8621.6220 24973.0740 15949.1350 Leucine M+4 607.9850 463.2000 484.3455 490.8735 452.8875 1789.6550 352.6895 1241.6200 1531.5235 1406.8525 1127.0240 2228.4680 1524.2040 1411.5290 1378.9115 3561.3870 3836.7890 2949.1900 5181.9240 2322.3530 3427.0145 2337.2955 3251.5425 3937.2190 4062.1890 3614.8840 2538.3045 5636.7825 2736.5730 2253.5025 1834.5000 2270.5490 3177.7585 3543.2025 3022.1650 2655.2400 2924.0365 2738.0980 3260.5325 1093.4815 1598.4480 1783.3460 1868.3100 4591.6020 2579.0015 Leucine M+5 283.3210 176.2185 452.3905 103.5090 108.1240 310.0100 359.8440 663.4000 300.9060 861.9900 388.4680 470.5775 204.5185 421.8165 372.5260 591.8690 401.1230 249.1930 800.5215 216.5635 200.5655 241.8060 231.6225 312.6035 426.9530 583.7635 266.0840 510.9225 326.9330 499.2360 239.6980 143.6570 187.9270 115.2890 724.0040 470.6445 Leucine M+6 88.5915 261.2495 Leucine M+7 89.9020 199.2060 Lysine (431_488) 1185.2130 965.5925 1506.9040 1403.3305 1188.6700 906.0500 450.7640 941.3135 1214.2305 569.4070 891.2660 1294.1180 815.1565 750.0100 1236.6390 625.5115 1975.5050 685.9350 1932.1655 292.4830 588.4995 272.9050 528.2275 1961.5025 1154.0415 2624.0270 1159.8135 2833.9035 1487.3065 976.8530 1164.7220 827.6370 941.6215 1473.1120 1350.4365 1416.9170 1581.8540 1180.4040 1642.2605 786.5190 748.9130 683.2900 865.0515 2885.8080 1248.7390 Lysine M+1 432.5655 391.0945 469.6600 445.2145 348.7485 520.6960 338.4265 334.4805 195.3710 333.4315 74.5395 263.3965 246.5355 257.6240 354.3135 1073.2545 336.7115 925.0205 65.7510 129.2900 152.4305 677.4125 612.6445 798.2255 720.2830 1162.1240 686.8115 495.1040 295.9750 282.1230 265.7545 411.3905 561.0430 420.2025 722.3435 292.2125 542.0200 284.9955 210.0570 218.8095 142.3045 1080.6225 387.2790 Lysine M+2 107.7405 149.8015 138.7265 92.3557 143.8628 37.5306 48.5740 85.3405 183.2565 520.4760 287.2415 140.3795 510.6265 819.4515 386.2590 217.5745 107.1440 170.0400 68.7262 122.9665 158.3095 80.5467 151.7395 83.3280 307.3385 110.7560 Lysine M+3 Lysine M+4 Lysine M+5 Lysine M+6 Lysine M+7 Lysine M+8 Malic (419_287) 11240.9985 7806.0270 11119.1510 7313.6440 14596.4955 214816.4600 37944.1070 130711.2755 145577.5005 77789.5310 70375.8970 126570.0790 85144.9275 154909.4710 148716.9575 313022.8805 283756.6105 270412.9495 354048.1545 179891.4850 281755.7160 157975.2415 259565.6580 433173.1905 344160.5525 141430.7815 121583.0965 227533.1010 115022.4950 137131.3285 129718.2905 121204.9150 186667.5495 240791.1900 228231.0730 105903.6600 150772.1295 120384.1475 132509.2270 87617.4005 132744.3905 131649.8715 119146.2195 217097.0795 225544.7730 Malic M+1 4470.6265 3327.5665 4216.7745 2959.4395 5249.5535 77868.8805 13949.1230 46692.6055 51675.8755 31384.4075 28644.9685 51820.5055 36758.9970 52258.8980 53148.4355 111701.0920 101093.9625 96895.0640 124746.7925 68888.9895 104988.4640 58724.7315 98516.6250 156276.2130 118439.7780 49978.1475 43732.4235 78640.3580 41025.7885 47508.2780 47836.5050 43482.6725 67117.4615 82113.3455 79634.3155 37330.5340 52576.2590 41733.4580 46426.2100 30275.3455 47633.4760 46814.7555 42393.3670 75375.6670 80205.4435 Malic m+2 3741.0110 2739.6665 3992.7660 2460.5570 2483.5520 56719.4735 9680.7535 36019.6225 35568.0710 34616.3965 33057.5115 62335.2850 45563.7210 26907.6810 26084.7965 80995.0530 71861.8650 68775.9305 89040.9950 55781.5185 88287.0620 50257.7980 82471.1685 72601.1885 55247.4595 28868.9250 24985.8775 44260.3205 23992.9285 29932.9745 29634.7125 29110.7585 42642.8815 40154.7820 36966.1985 22969.3640 33348.0435 27070.1195 29484.5435 21071.3680 32533.9065 33999.7950 31945.9290 36382.8140 37637.5315 Malic m+3 1775.0550 1213.9120 1386.8410 1017.7610 525.5600 16992.2965 3205.3115 10963.5510 11448.3660 20853.0640 19316.2550 39239.5450 28588.3530 6220.1090 5381.6950 24301.1520 21224.5090 20290.0440 26482.6625 33152.2075 49304.7750 27754.5610 47060.2260 18337.9040 13128.6790 9925.6120 8640.7980 14853.6375 8638.4670 22027.0845 21290.3230 22044.2090 33351.0060 9710.6380 9137.5530 8018.9495 11019.3180 9635.7080 10810.3695 14641.0680 21169.9630 23458.2535 26320.4050 8581.3725 8540.2985 Malic m+4 5571.0245 3590.2365 5495.1350 3187.8630 5955.1670 1000.2610 3837.7110 3844.6280 89438.9380 78613.2740 151285.7065 110155.1310 1397.6790 1363.8855 8204.1085 7117.3025 7270.7645 8416.2255 138645.6970 228811.2625 125394.5115 201521.3390 4182.5635 3186.1510 3272.9455 2517.2210 4706.1215 2441.2875 80744.5060 80406.0460 91253.3250 121590.7120 2258.5740 1858.6030 2351.0075 4026.1825 2977.5665 3676.2980 72181.4385 111810.0905 116583.8720 114334.5005 2096.3625 2122.9850 Methionine (320_292) 7052.3945 5081.7085 8063.0555 7450.7145 15930.1110 80712.2580 19472.0535 56535.8415 64529.4730 13352.9910 14790.8740 23347.9710 19667.6670 48152.0520 52443.1310 120045.0565 130522.7625 108358.8160 164653.8300 22648.7835 30712.3090 21394.4480 28479.7090 139200.2290 114168.4450 118577.2840 84094.3680 157924.0760 93861.3820 20593.0440 19418.4910 22339.2540 23701.6465 118907.2110 92202.8140 82307.2045 102863.7820 85528.0700 116364.3740 14494.7410 17142.6365 18770.6565 17920.5305 141167.8625 77888.5610 Methionine M+1 1611.5165 1386.3705 2440.3180 1777.2115 3865.6060 21352.8960 5217.4550 14462.7430 16526.8095 3434.0090 3570.4585 6604.0985 4998.3120 12382.3125 14102.0950 30291.8870 34154.9670 28008.8245 43220.1440 6021.6195 8369.0500 5697.7395 7486.5115 34877.0070 29916.5775 30436.1540 20555.4375 39566.5035 24556.9530 5054.8410 5145.4680 5573.4475 6550.3990 30994.8145 23955.7305 21099.1690 26384.1570 21266.7095 30556.2720 4101.6305 4797.9605 4860.0115 4668.0775 36558.9695 19265.3985 Methionine M+2 1002.6465 619.4085 1051.0540 1061.6145 2282.6425 11208.2755 2791.7115 8696.1650 9427.0440 2241.8635 2351.7610 3156.9825 3028.3340 7728.3145 7647.6640 17118.5565 18795.7225 15306.9980 24726.9570 3125.8330 4285.1630 3241.9945 4515.3780 20227.3175 16376.6695 16264.0355 12260.1345 21593.7355 12797.2625 2906.3650 3611.3095 3577.9545 3566.5405 17704.1430 13571.4875 11770.2240 15181.6680 12246.9530 16964.5710 2236.2665 2436.8365 2730.7935 3350.4285 20611.5845 11150.9130 Methionine M+3 186.9290 75.2485 197.3940 558.5805 1891.5520 533.7520 1838.7910 1837.0975 329.3425 413.3855 568.9300 495.7080 1459.5650 1915.7945 3639.0740 3767.2020 2704.7095 4900.5060 589.0380 1000.1395 492.3765 1074.1670 4162.2395 3460.7105 3018.5405 2366.0720 4274.6915 2547.2520 620.0720 597.9045 419.7510 684.5155 3451.2645 2707.3290 2482.0100 3068.9440 2145.4215 3350.0465 336.7315 303.2350 449.1150 342.3125 4327.2495 2144.4580 Methionine M+4 522.1115 116.3820 186.9595 299.9395 611.9190 1077.9920 897.2785 1241.7200 159.5815 49.1505 926.4500 875.7315 734.9380 545.0750 1590.4920 738.8955 134.8280 141.3170 737.2565 735.6115 508.6240 755.0405 606.1010 1108.3850 67.7575 103.9230 100.3570 1011.5305 520.8125 Methionine M+5 78.1200 265.3475 159.9050 204.0155 Methionine M+6 Myristic-D27 ISTD 1075004.5320 857748.6420 1166827.8610 829675.4955 1108222.9930 1097748.6930 652403.8145 973642.1955 792345.8520 732633.6570 748085.7750 970466.2495 890786.4375 838086.6945 911515.7185 749038.1435 937241.9810 509598.3610 858654.4860 682127.0455 907172.3280 601930.4660 732683.0135 1063803.2860 867496.1380 1144885.7130 831456.6860 1119795.1500 1015642.0110 757750.8805 868313.7815 616488.8250 900628.9110 887243.6305 982473.6940 1026016.0650 1089846.4660 823513.0540 1088336.8490 987127.3340 923403.1805 910612.5850 1143697.4410 1127749.8760 962712.4850 Myristic M+0 (285_129_327) 24055.0095 13849.4340 26479.3725 23993.9665 24175.8830 18142.7029 7822.1500 11148.1751 11140.2721 12631.9074 10214.2485 11056.9764 8603.6117 18408.3781 10225.3966 13260.8875 12061.1471 8631.5355 14572.8921 11126.6950 15986.0416 9879.8821 14121.5922 17743.7310 13498.2510 11663.1282 8865.7270 11886.8821 10283.1915 9462.7119 10036.6081 7326.2097 8846.1991 11025.1085 12570.3105 15030.9935 18154.6504 13268.4800 14239.1014 10453.3471 12766.9645 12262.8734 14944.1477 12942.5612 10352.8604 Myristic M+1 5681.6865 3266.4880 6545.2610 6219.6950 6026.6090 5686.1295 2039.5950 3188.4965 2981.6965 4412.0560 2780.4980 2806.0120 1975.2475 5312.4640 3340.8100 3369.1310 3509.8570 2412.3155 4393.0564 2142.0676 4223.3085 2695.8738 4675.1237 5727.8194 3951.7935 2973.2350 2145.8875 3944.8895 2107.0762 2599.6330 2523.2815 2263.1030 2017.4345 2962.6515 3885.0125 3523.5210 4455.8084 2854.2450 4131.9745 2606.6770 2774.6575 3459.2660 3815.7665 3812.2240 2937.1501 Myristic M+10 Myristic M+11 Myristic M+12 1564.2535 437.4050 1314.1782 732.9319 1337.6190 1165.1683 1674.4978 872.5866 2859.8175 4688.4050 1427.6428 862.6184 6097.3273 1056.5669 673.6436 953.7141 1833.5200 1426.4801 3125.7240 1552.6916 Myristic M+13 Myristic M+14 Myristic M+2 79118.0128 38768.6235 95109.5940 109039.6325 44439.1010 437020.6585 44363.7700 142875.0315 85323.9817 203363.5271 66566.5268 123865.6345 43787.4335 301306.6021 184131.0809 96723.5460 173396.7200 107789.1834 263361.8210 60771.4365 145561.0950 92983.5545 192672.9868 342417.9935 60403.1890 76818.0126 42962.0858 135568.5997 79251.3885 38925.1290 59885.0580 32727.8279 40926.3450 65274.0322 59978.3167 40575.6876 111466.7940 42073.9535 78472.9805 27158.5405 25788.9798 60888.7992 41295.8765 100931.3960 35727.7648 Myristic M+3 19668.4579 8207.1207 22732.3885 28093.4450 11270.3075 109651.9224 11453.1420 36098.7782 21017.1567 60837.0050 19107.4020 30847.4395 11922.4297 75494.3275 45503.5552 24029.1825 44731.5025 26532.9449 65151.8709 16103.7090 33905.7118 23875.3375 46774.3573 89004.7840 15177.2845 18716.4683 10769.7289 32173.7985 20531.1940 10183.2560 15737.1260 9048.5740 9237.8933 17057.8180 15827.5749 10087.1600 28061.4228 12211.2250 19195.9957 6430.2700 7250.9662 15951.1318 9990.1975 25308.9205 9093.3041 Myristic M+4 9852.8821 5161.9457 11108.6705 13469.3240 6649.9155 48770.8450 5092.7312 16684.9242 10234.5292 29109.0790 8128.4094 14239.9305 5010.4867 33451.3397 21675.2010 10111.6073 21917.9135 12829.1152 30902.9225 6476.9069 14417.5240 10925.7560 20754.2445 38456.4041 5030.7720 9668.8067 4633.3452 16201.3327 9136.4299 3885.8522 7993.9385 4036.1756 4302.8074 7957.1840 6672.5255 5470.4145 13076.8646 5678.3240 10095.0240 1870.3126 28250.2547 7614.8520 4422.2410 10407.9858 3655.1862 Myristic M+5 3207.8260 1162.6755 2945.4355 3906.1250 2083.6140 11280.6120 1517.6335 4010.5065 2707.8495 3819.2740 1880.3619 3059.1788 7018.6540 4746.3290 3057.6003 4803.4315 3529.6365 5706.8129 2368.3910 2720.3393 2893.9710 5169.4082 9790.0745 2899.3163 1968.2305 1860.8345 3441.1455 2963.5920 1831.5115 1917.6085 1107.8595 1709.8615 2788.9310 3084.3190 2589.7155 3498.8680 2898.2910 3240.6076 1221.6250 1693.0765 3026.3550 3225.0890 4112.7907 1928.2870 Myristic M+6 1265.8340 585.9010 1528.7095 1626.4600 395.0775 2431.8970 117.5660 1123.5785 652.4615 2068.9106 1500.7055 1117.5005 969.2610 1251.4645 850.0080 1804.5505 2247.2073 1557.0030 2610.6745 2121.2185 320.7425 727.3035 469.1845 888.8545 809.5895 894.4135 783.8530 690.7060 464.7680 671.9315 500.5580 558.8870 1054.4215 1773.3415 1275.1490 1045.4000 498.5995 Myristic M+7 209.4965 271.0395 42.3150 157.2990 81.1010 234.0980 223.7510 70.3080 153.0795 175.6275 441.0965 677.4620 88.9385 154.6695 118.2140 88.2720 203.0365 84.6975 87.3680 85.9320 144.5895 230.2805 143.6085 Myristic M+8 Myristic M+9 N-acetylAspartic (3TBDMS) M+0 3635895.7680 1663604.5940 3752570.5220 2056124.0990 3497613.1990 1056679.3620 275539.0985 1012183.6360 2301536.0500 676450.5326 1458622.3980 4249241.1600 2580573.9530 530466.8475 1377189.1730 2930991.8770 2246067.6320 2702425.3370 2809557.9870 2855679.9680 4726612.8680 2338767.5430 3538743.0870 1367876.1570 4384473.6010 203603.0105 287312.7334 320912.1514 182889.4520 294414.2146 152525.1840 314909.0140 513365.2111 526737.3215 535049.4785 302248.4560 207523.8805 346580.8334 289017.4174 207233.7476 338017.7890 225387.3420 259328.0060 360159.0905 589276.2076 N-acetylAspartic (3TBDMS) M+1 1406707.4190 634740.7530 1448079.9900 789183.0425 1359920.2470 404464.9755 103733.8335 379482.8120 883814.5470 259875.7576 553563.7199 1654612.0160 993624.6910 201036.7870 523860.2135 1124612.8190 847383.4678 1045532.4330 1078205.2650 1100237.1170 1834864.2840 897376.2715 1381359.0090 519363.1940 1711434.2800 75308.8765 109658.3020 122338.5435 68415.1880 112810.4670 55559.9298 115743.2553 195926.7931 201030.8535 202336.2990 114592.9025 79450.8620 129729.0850 109918.6355 77728.4008 127764.4770 84189.1938 95770.9105 137350.8195 220990.4672 N-acetylAspartic (3TBDMS) M+2 670685.7170 296396.3060 690383.4255 371648.6360 627971.1435 192731.4625 49775.4255 186678.0655 434473.4865 122979.8545 261504.6240 796119.1915 479894.1876 93719.9530 235491.2430 556272.3075 412958.9885 507723.6680 516803.9930 511611.6042 867397.3661 421819.0890 641699.8895 242362.1975 806372.5791 37021.0175 54257.7615 58645.1905 34215.2535 52062.9100 26552.0095 55517.5015 92683.7590 93291.4185 92835.2980 57543.8150 38750.1770 61609.9930 53749.5355 36765.4560 60465.4790 39936.9520 46909.9355 61948.7935 102901.4675 N-acetylAspartic (3TBDMS) M+3 169161.1495 75168.1785 175606.6150 93337.0630 155759.6085 49040.6535 12791.1995 48542.7300 107735.2245 31478.0210 67771.1680 207006.5875 124763.4515 23107.4390 60325.8820 141854.2580 103125.0425 131001.8560 130938.7320 131480.1950 223635.9975 106207.5310 166997.6190 61048.4265 202257.2275 9833.0140 13515.8640 15841.0740 8899.6915 13471.5450 6649.9540 14465.5550 22776.3950 24278.4280 22786.6790 14800.8990 10228.1805 15786.7960 13018.9260 9696.5610 15228.1625 10324.3770 12325.6290 15791.0205 26156.2310 N-acetylAspartic (3TBDMS) M+4 64579.8965 28723.6875 67983.4460 37162.0860 38881.1450 12817.4920 3441.5520 13138.1240 28131.4735 14678.1555 33031.9365 103822.2010 66607.0210 5935.1965 13986.6500 36173.8920 26665.8740 33796.0630 33394.1125 49009.2440 90579.5880 41695.5465 61780.1990 14436.7930 47566.8790 2621.6425 3745.2850 4003.8470 2323.4165 4436.2255 2659.6155 6266.9890 8881.9470 5778.6730 6046.9040 3915.1140 2718.0925 4386.4810 3541.1570 3959.8660 6716.7405 4166.2595 6033.0410 3914.1250 6599.5495 N-acetylAspartic (3TBDMS) M+5 14769.5240 7060.6305 15823.3850 9379.6000 7000.8650 2552.6660 648.1015 2414.4385 6006.8765 4346.1245 9409.5505 28391.7235 18716.4275 1141.4455 2434.0765 6869.7925 4722.0335 6506.1005 6444.6130 12201.9320 22210.6400 10311.3730 15183.5715 2832.2000 8950.3455 423.9965 446.4035 824.0000 506.9420 1154.2280 618.7770 1551.6750 1987.2445 877.3445 1018.4460 662.3380 465.3485 718.8570 725.6860 1017.6515 1737.1010 1350.1215 1593.6695 679.8990 1147.5345 N-acetylAspartic (3TBDMS) M+6 5988.8815 2777.7750 6460.1600 3719.0620 1031.0745 489.4000 73.0240 352.1600 1107.3235 2166.7980 5242.6980 15807.8215 11049.5835 79.4895 446.6170 1088.6495 1035.4290 1358.3100 1085.3840 5798.3125 10338.0230 4506.3980 6487.6835 359.8755 1584.4655 224.7280 424.9435 372.9145 832.2325 988.8025 46.8720 180.1105 127.3975 464.3715 854.9640 483.2820 1006.8945 124.2060 n-acetyl aspartic acid M+0 413975.8995 234896.8698 475677.6706 563385.7447 224229.5692 2115403.9500 220126.9299 696944.8843 435080.2595 1275537.0180 389170.2780 632110.6615 222443.2434 1457751.5570 932303.2750 481105.3871 873154.0281 546212.7840 1311466.5870 318083.1927 764201.4300 458550.1063 1003021.2470 1710329.5780 290236.9965 384129.1254 224699.8616 671969.4893 383785.6567 197222.4542 312345.8950 177853.9619 211610.6400 328668.0538 315513.3511 194536.0425 549856.4301 222545.7116 379195.4025 129594.4951 162312.4068 324708.4582 203852.0830 488268.7071 188131.1970 n-acetyl aspartic acid M+1 107885.0422 62510.7215 127450.4407 144250.7542 55733.1733 559072.7760 55727.3937 183436.7955 111030.1965 331147.9634 102060.9180 168436.4690 57300.6857 385769.9985 250433.4700 125060.6230 226324.2735 143336.4345 335774.6056 85232.0133 202497.2521 125886.8717 256137.1982 443841.1262 78304.5660 101535.6590 56338.1457 174095.6100 102223.1775 51099.5797 81234.7458 46534.2643 56781.1210 87143.6005 83192.7175 48438.3984 141796.3665 59372.5070 100540.6890 33120.1057 43662.0520 85160.2385 54665.6603 124873.7845 46650.7944 n-acetyl aspartic acid M+2 45944.6849 25962.4898 53498.9490 58052.4045 23583.5380 240968.8294 23446.4710 81238.6255 48466.5110 141248.3619 39638.8702 69705.3979 25369.9835 157034.2111 102147.8700 50430.8940 96157.8100 62062.0800 143255.0493 34545.3699 79423.1559 48555.4379 108592.7666 187032.0010 31430.6800 43735.8941 26467.0470 74986.5110 42595.3325 22728.3835 36097.8145 21272.6646 23299.1511 34269.3900 35358.9230 23251.8040 63521.5100 25729.6362 44783.7646 13867.3344 18795.1543 35379.0585 24031.9190 51699.6063 20240.0790 n-acetyl aspartic acid M+3 8785.3005 4736.5170 10682.7160 11868.5035 4438.7815 40907.8960 4521.8045 13739.1487 8575.4111 27100.7495 8130.1240 12842.7427 5035.3261 27774.9580 18283.3375 10780.8830 16392.0322 11331.2240 25875.3791 5578.3035 15981.0155 10139.7430 19273.0400 31192.1580 5886.5830 8102.2735 4786.8090 13532.6135 8171.6995 4710.6975 6076.9200 4031.2025 4482.8931 6419.2795 5338.9399 4329.9335 11426.9945 4310.4521 8716.4105 2960.3325 2984.2455 6174.7975 4554.4430 8864.1592 3674.4725 n-acetyl aspartic acid M+4 4172.8180 2527.3700 4547.3955 6957.0120 811.9825 10231.0380 939.8730 3610.3630 1772.3195 16826.6177 5368.9030 9437.9468 4519.2575 5321.0020 3177.0000 2418.7550 4041.9360 2396.6225 5958.6750 2887.9203 8490.7435 5177.5035 9741.8353 6204.5760 980.4665 1663.8320 951.8390 3294.5295 1986.5880 1696.3340 3052.4355 1897.6767 2532.3755 1183.2480 1331.1770 979.0435 3042.4335 1241.0245 2032.7570 1835.4325 1953.7085 4272.0920 2865.5117 1813.6470 917.7750 n-acetyl aspartic acid M+5 774.3860 256.2425 794.9075 974.0040 101.9805 1531.8565 93.7440 594.0610 249.9300 4084.9715 1388.1965 2176.9865 871.3750 715.4480 293.5565 245.9415 566.3725 196.0720 732.8985 478.0595 1858.4205 835.1145 2162.2995 987.0900 3811.1030 406.8935 603.8975 177.8275 395.6725 623.7165 453.3270 408.0045 112.6386 151.7345 98.3565 426.5705 42.6847 299.6610 224.7150 414.6660 856.0240 517.7385 145.4985 n-acetyl aspartic acid M+6 273.3865 286.9250 287.5685 491.3795 265.6860 112.6810 3008.4760 743.4850 1672.5130 676.8205 150.4705 50.2852 311.4355 1071.8695 414.9290 1293.9620 183.6670 483.0780 328.9410 178.5445 168.0140 141.9905 215.3350 490.6150 412.1295 679.3680 Niacinamide (179_ 136_ 221) 20168.8890 9168.9065 32575.2840 17671.3335 20395.4310 18943.8760 2875.5610 10092.8470 8402.6665 9134.8205 9879.4420 12213.5345 8776.1770 7847.0680 24847.4345 11965.4440 12165.8000 9874.3735 12733.1990 6693.7535 8659.2983 7411.1745 10618.7515 32243.8055 16335.6740 11313.4725 6902.2780 46308.4645 8585.5120 5980.3575 6293.1600 6726.7965 8230.9450 10539.1060 19513.7545 12025.3245 17289.7185 11649.0580 11766.7635 6317.2085 10040.4435 8571.7760 10537.7810 17412.7188 14012.8900 Niacinamide M+1 3233.9405 1547.3160 4559.1215 2473.5230 3262.7070 2678.0165 366.0410 1585.9950 1308.3255 1422.7905 1547.7235 1845.9470 1351.8445 1122.5045 3897.3170 1703.1140 2263.6135 1361.8380 1850.8470 734.6460 1650.0110 1030.3530 1744.3140 5314.7945 2213.9825 1927.5045 985.2095 7017.6750 1124.0565 776.8100 975.4820 929.7080 684.1815 1200.4055 3310.4145 1768.0940 2626.4365 1686.7615 1978.8590 999.4300 1502.8885 960.7950 1410.7255 2692.5840 2099.1390 Niacinamide M+2 1128.7025 454.3730 1752.0360 740.9150 912.4405 765.8365 56.3980 581.3690 345.7920 244.2970 223.9220 859.5535 216.8590 310.0085 1398.4100 490.6025 583.9310 330.8815 683.7025 188.9080 133.1830 193.4650 528.4920 1615.2895 936.5900 547.0740 142.3540 2253.6095 465.4865 126.4060 127.7185 123.4985 209.4005 646.5420 817.0805 608.0875 850.4325 526.2555 947.9475 322.4000 375.2235 317.9400 447.2030 1188.9880 596.3425 Niacinamide M+3 Niacinamide M+4 Niacinamide M+5 Niacinamide M+6 Oleic Acid M0 70928.4674 28274.9410 66721.8560 64340.8337 65319.2846 19099.2449 9266.6115 13776.1536 14554.6420 6249.0805 7581.3086 14067.0881 7936.7779 17158.6800 9679.3905 15159.9105 24386.7410 10361.5902 17941.4956 13555.5713 20471.0335 12935.1560 13793.2719 20649.9419 18013.4819 27261.2472 12480.3427 27608.2605 14636.9079 13798.4476 12845.1332 10976.3885 14153.9403 17669.9122 28224.7895 41071.5053 43035.2115 28424.5355 31809.2894 21547.6698 34868.0062 28642.7445 29023.6967 24725.0055 18099.2982 Oleic Acid M1 19217.1615 6663.8933 19156.3558 15681.5843 18152.2575 4535.6312 1869.2225 4160.4790 3207.5317 2278.8685 1606.0701 3964.0638 2750.7162 5128.0388 3265.1863 4158.8665 6103.0735 2274.6489 5155.8369 3248.6069 5810.8840 3228.8395 3952.2660 6013.6783 4320.0715 6631.4690 3092.0403 6433.7302 3473.7978 4070.1495 3078.1426 2917.9465 4550.3693 4438.4791 8300.0745 12326.3680 10923.7136 6713.2340 9247.2296 6590.2920 8951.4173 9464.2240 9563.6193 6561.8120 5444.4041 Oleic Acid M10 Oleic Acid M11 2877.5760 356.3160 2495.0534 1083.8405 98.7780 2151.3460 4228.6840 1346.3740 11261.2453 4076.9170 1642.1140 5008.1070 2102.9400 649.3540 605.6336 736.6683 2867.6247 247.5685 Oleic Acid M12 648.6845 596.0295 306.1225 505.0475 961.7850 69.1120 2495.1733 922.9705 308.1095 1226.3695 246.5380 69.3315 145.5855 627.5175 Oleic Acid M13 394.3665 265.3350 171.9605 712.2910 67.3785 1380.5405 632.3250 100.9050 558.2415 89.9175 452.6320 266.7285 Oleic Acid M14 84.6300 232.5560 87.3050 196.0400 514.2505 140.6900 275.6175 83.9790 161.6960 Oleic Acid M15 113.9250 107.9060 90.1635 473.9655 Oleic Acid M16 Oleic Acid M17 Oleic Acid M18 Oleic Acid M2 4576.9722 1073.2465 5612.0998 4756.4475 4798.4080 934.8483 926.8197 847.0805 345.1884 546.9675 510.7370 1274.5850 499.9645 816.9043 508.8465 1034.0825 1482.0877 700.5390 695.4203 820.7074 1495.9898 1194.0011 1572.9300 1890.9645 1977.8460 1902.9860 999.5832 1985.5187 1686.2605 1219.4804 887.2497 250.7897 1041.5557 1401.4075 1753.8657 3856.0313 2402.6063 1592.5135 2451.0466 1116.1697 2361.3926 2125.1835 2220.2505 1690.8056 1325.5292 Oleic Acid M3 898.4542 1299.8910 1048.3329 1060.4995 Oleic Acid M4 Oleic Acid M5 119.4585 658.1702 278.1075 783.8492 83.3280 202.9230 120.4350 2819.6060 1057.6671 3121.6295 1530.3781 1602.1565 4976.4296 186.8930 2446.4560 610.6415 1038.0235 784.0940 1427.9710 1660.6893 4119.5469 1913.8552 185.3450 153.9615 92.5190 1034.1967 1556.0018 1531.7000 802.9614 2776.4115 1365.5385 246.8005 171.4060 117.6295 659.4590 953.1655 20759.6108 1419.3536 Oleic Acid M6 174.5790 120.8785 171.6375 72.3210 857.2770 332.4290 897.1660 535.0420 708.2325 1543.6110 79.8035 857.9345 112.9485 262.1225 252.2000 318.5310 553.2600 905.9530 593.3275 88.2685 416.5325 520.1880 472.2590 113.5995 764.3255 600.9115 142.7000 154.3625 6321.0844 581.9760 Oleic Acid M7 88.6165 214.9070 261.4910 423.8843 384.9880 706.0540 215.9335 74.9295 214.7175 377.5060 292.8445 127.9975 192.1145 415.4005 2840.4145 Oleic Acid M8 Oleic Acid M9 136.4385 164.3775 390.5565 783.1175 278.5185 542.6345 87.0420 104.4855 Oleic M+0 2 106576.4305 31052.8654 103086.7470 91840.6780 103372.9930 38538.8080 13662.2986 22759.6705 26203.1153 7582.7573 8698.3425 19851.5395 10515.2841 27717.4995 13671.0015 13301.8448 18021.8780 9803.2339 15982.4060 12045.9690 18465.8737 10941.2768 15033.7405 18176.7393 19017.6420 12769.5598 9425.4895 15770.0489 8163.5650 8912.6983 8873.8830 5536.1295 8438.5225 10508.6561 13818.8752 24893.9140 30623.9930 19830.6035 20501.7938 14438.5262 19504.9997 17880.4915 19694.7467 15249.7250 11184.6961 Oleic M+10 2 Oleic M+11 2 1092.7185 1631.6975 987.3530 102.3000 47.9220 1249.6692 2504.5565 727.0899 5480.1558 85.0085 1876.5155 1088.3630 3082.9585 1577.2595 391.2115 818.5678 540.6550 1198.8539 160.8248 72.3155 Oleic M+1 -2 31298.8387 12118.9250 31477.1450 31169.5540 31262.5757 15647.9403 5833.4665 7774.4161 11026.6636 7627.1161 6563.6589 11129.7910 6901.6710 12669.1349 9654.4920 7344.9585 11804.9667 6057.2675 11820.1119 5350.4260 8792.0556 6206.5000 5831.6462 11737.8698 9543.8526 11722.1311 6678.1258 13780.9872 7011.7579 6277.6577 7588.7648 6853.5515 6382.8475 7758.7952 10879.9475 10612.6037 14655.5345 8645.0420 11963.1387 6294.2592 8162.8915 9722.4467 8880.2065 12451.0090 7803.2365 Oleic M+12 2 111.3745 Oleic M+13 2 Oleic M+14 2 Oleic M+15 2 Oleic M+16 2 3661.7670 2759.4826 3937.6057 3677.9032 3836.0935 750.5433 681.3842 706.2247 92.5120 1740.2769 1929.6860 1305.2870 1699.0667 2763.1230 1125.1406 2349.8443 2197.6380 2247.0216 3982.6956 4619.9644 3656.6069 4199.6456 4752.3532 Oleic M+17 2 1206.2545 619.7978 1370.6604 1248.5925 1042.0375 207.8050 354.0295 456.4930 354.2520 351.5000 243.2425 731.7825 586.2105 152.3850 375.7780 860.9900 150.7880 946.9325 1015.4195 967.2780 1205.2695 130.2800 1262.4135 1910.1375 1833.3855 Oleic M+18 2 Oleic M+2 2 8675.6152 3081.6614 8112.9235 7110.5795 7173.2498 5256.3588 1207.2134 1841.9751 2981.6633 1605.2129 2625.4215 2816.0982 1902.8417 4055.5140 2225.0180 1935.9940 3583.5204 1894.0385 2795.6542 1403.9515 1993.9586 1994.7045 2259.8532 2878.0760 2621.5180 3566.2614 1770.6811 3939.8808 1585.9820 2043.7865 2316.9492 1434.8730 1427.0982 1722.9576 2525.0315 2280.1300 3901.7445 2571.9223 3630.9910 1918.4625 1480.3273 1687.9570 1686.3565 3810.2165 1585.6567 Oleic M+3 2 1943.2088 807.4915 1420.1295 1800.2117 1559.6749 1365.0030 599.6010 1110.4615 975.1515 792.8505 954.7215 923.5665 914.8290 877.8955 667.9717 702.4525 1245.7900 705.0935 933.8261 352.9685 619.9660 563.5375 570.3510 912.6855 1009.5650 1348.4360 582.5938 1330.2590 394.9700 706.5700 927.3686 724.4935 339.5542 725.9079 876.0407 800.1297 1163.7097 762.8859 889.0857 400.9585 821.0000 645.1281 1327.4850 576.0675 Oleic M+4 2 Oleic M+5 2 1571.4166 1528.6074 1162.9293 12822.4805 Oleic M+6 2 507.4105 1020.9620 344.3135 3230.5392 Oleic M+7 2 Oleic M+8 2 367.3675 90.8930 352.7210 225.4185 150.7685 370.9635 233.1165 288.9515 549.6605 Oleic M+9 2 490.1700 543.5415 368.3210 Ornithine (474_417) Ornithine M+1 484.2980 392.3140 587.6405 800.9750 363.7675 670.4920 449.4125 689.0370 653.3690 660.6370 202.8810 291.8565 393.4465 171.3040 322.4430 533.5495 904.5795 530.9815 282.6805 698.2580 334.3950 440.2285 431.5040 258.6610 464.9600 Ornithine M+2 Ornithine M+3 Ornithine M+4 Ornithine M+5 Ornithine M+6 Oxaloacetic (332_374) 464.8295 560.2705 204.8560 160.8590 439.5450 215.9795 234.7955 77.1435 1811.7630 180.0015 127.8154 239.1690 107.1425 119.7891 353.5945 Oxaloacetic m+1 107.1395 83.3280 155.0280 Oxaloacetic m+2 Oxaloacetic m+3 70.3625 Oxaloacetic m+4 Palmitic M+0 165668.2998 141395.2325 189232.0729 195329.1212 198333.2855 108639.3805 58442.3247 69675.7393 98662.1690 62729.2350 71551.9835 70716.1898 79018.6791 123752.7476 63502.4805 78271.7045 77434.1068 51507.2235 97137.1665 83562.8785 103157.0858 64741.4235 77315.7888 125045.7580 106972.1382 96455.0953 61229.3880 101990.9367 60109.2471 79463.2196 80088.9895 68435.3835 80077.0853 76722.8074 92093.6910 122971.8863 133732.4130 82185.9263 94970.9862 102952.5860 100024.5526 83491.1084 112521.7177 88222.4025 71584.5909 Palmitic M+1 41552.8335 34765.8765 47925.3990 49522.0373 49799.0195 30351.5575 14472.9295 18452.3917 25245.1705 15953.8150 18171.4565 17015.1865 20438.4345 33126.7855 17111.6208 21495.7685 18484.2141 15008.7735 26371.0938 21893.6998 27208.6884 16012.0985 20243.4485 33402.5350 29247.1500 26787.5050 16554.1005 26609.6838 16660.0790 19979.1065 21003.4825 17700.6335 20261.3371 21540.1815 24130.4665 30827.7540 34771.6342 21364.1010 25889.2600 25525.2343 24785.3775 21309.9890 27625.2071 22817.1276 18816.8995 Palmitic M+10 102.5855 91.4655 140.0340 87.9435 334.5200 77.1435 102.8580 140.0225 Palmitic M+11 Palmitic M+12 548.2305 216.0215 389.7545 238.4130 272.8440 367.9260 274.3165 516.8035 541.9995 308.4500 277.1740 662.6315 409.3630 141.7285 161.1985 266.3980 156.2930 222.1010 353.9540 Palmitic M+13 1230.0160 120.5505 266.0630 100.2540 129.9275 3709.4585 1198.1455 1559.9300 3122.6135 2388.5115 3695.8310 3812.3340 4193.7670 2789.9840 2302.3795 2741.1330 3186.5165 2379.0880 4309.4142 2289.9445 3465.2085 2276.2610 3191.5235 6065.1120 4348.4300 4204.2100 2057.1120 5772.2925 2226.7980 1758.3975 2373.4900 2113.6175 1510.9480 2599.5555 1989.2060 1534.0415 1833.4795 1534.3430 1296.1480 1040.9590 993.8120 1324.4010 1509.9840 2313.6670 1329.7560 Palmitic M+14 642.6260 435.2040 2500.6809 1069.1830 2594.9962 1825.9286 1956.5725 2949.4760 3149.5210 2589.3516 1808.3065 1681.8467 2314.6350 1842.7056 1421.5329 2831.4398 2252.2593 2906.9617 2065.3775 2474.1609 4250.5261 3253.1897 3037.0285 1442.3314 3189.5485 2579.2340 1605.8770 1898.3545 2198.1255 1671.6095 1985.4277 1975.0169 1512.8655 1624.0922 787.3640 1403.5578 809.5390 925.9815 822.5480 1691.9765 1655.7219 1329.7310 Palmitic M+15 228904.2990 101626.4055 229055.8580 131220.1250 211084.6395 40515.1914 86581.0640 262757.9992 155376.2197 84800.0277 174943.3785 287016.0622 141480.8515 220533.8545 258676.0790 16746.0350 644.2395 18337.6980 30183.2215 31926.9105 12458.5110 20459.2210 13065.8210 16096.4690 35376.5065 Palmitic M+16 Palmitic M+2 12335.7575 9865.0587 14918.2140 13208.1615 14136.7139 29443.8100 11995.3540 15317.4013 20515.1861 20528.7437 17779.4639 25187.2815 27736.7445 22593.3178 17600.6676 20630.8655 23693.8480 16453.4110 26778.1692 17270.7436 30009.7643 11767.1396 23978.6352 41596.4733 33285.7251 28395.0020 13723.3667 37928.4010 18106.4860 14069.5061 18627.4593 19781.5385 14613.9479 20062.3745 19385.6339 14454.7240 19234.0450 13975.3183 13958.8830 14306.3023 11557.4906 14382.6690 18068.2487 18872.0761 11447.1833 Palmitic M+3 2405.6098 1805.3320 1735.0698 2801.4865 1801.6571 6979.4362 2635.1120 3908.2724 5892.0615 5854.7920 9304.4765 4180.0499 8996.0225 6150.5196 4988.7230 4922.7051 6180.0281 4556.3168 7749.4081 5141.4585 6141.7934 3647.7084 7240.1540 12071.9957 8108.6321 7151.3846 4558.2074 10115.2187 5087.4220 4181.7495 4847.7010 5775.1055 2250.0932 4944.9868 5328.8925 4184.9590 5235.8859 3501.6375 3453.0542 3102.4315 2817.7425 3182.1585 2354.5541 4357.0575 3457.3355 Palmitic M+4 4008.9350 944.1370 1911.5454 2739.2572 2119.1220 3172.8790 3017.2255 3758.8140 2606.6460 2463.8165 2373.3681 2685.4398 2145.9280 3553.6285 2425.7610 3677.1295 2230.5975 2835.0805 5448.7005 3693.9705 3672.1070 1930.3240 4556.1175 2287.8280 2122.5655 2241.4575 2484.0800 1654.8375 2461.1700 2358.5045 1651.6015 1901.8020 1185.3660 1292.6000 1149.9550 729.9660 781.8610 1299.1670 1521.2258 1323.6110 Palmitic M+5 1087.3250 182.3805 565.4760 1002.7795 180.7615 1308.2560 1403.2195 1945.2065 789.7830 859.2395 638.2810 1021.0415 818.9520 1130.2660 928.9330 1560.3155 687.1615 1336.9890 1766.4810 1354.6920 1325.4090 613.0170 1707.5650 791.1645 462.7180 767.2715 930.4215 452.1735 681.0130 699.0200 401.6180 589.5020 328.5475 359.2965 222.1120 182.6660 312.7205 689.4750 576.8625 496.9600 Palmitic M+6 426.3440 179.4665 400.8410 343.3055 2011.9070 2082.1815 2948.3280 3201.9150 290.7785 277.8735 463.4635 806.2275 234.5460 707.0925 2193.5965 3435.7495 2185.6800 2578.2550 525.4570 448.8205 600.7885 157.6195 622.6340 279.6855 1178.6340 1405.4975 1733.5040 1462.0040 325.6170 347.3470 125.7740 185.3400 110.1120 169.7540 737.5810 627.9720 738.2580 727.6200 122.4510 69.7640 Palmitic M+7 602.1360 261.7550 Palmitic M+8 Palmitic M+9 Phenylalanine (336_308) 18110.1525 12169.8030 20816.1250 17274.0705 18004.1830 76937.4630 18359.4935 55767.9475 60819.0710 35767.7095 34149.0710 58272.5405 45190.8370 48688.3200 53450.9970 114420.3420 131117.1185 98639.6130 157527.7065 57125.9855 82864.8325 57837.4350 79935.6525 125147.8470 109861.1460 111674.8980 79540.2245 154897.1320 91610.0145 52463.8575 50021.0310 56410.2370 65995.7690 114991.6840 91998.6725 83756.3215 109250.9500 84987.8435 113649.9005 39382.1665 47511.7760 49579.2285 50468.3200 147878.8040 78857.9340 Phenylalanine M+1 5459.5980 3476.0590 6359.9045 5525.3175 5594.6110 23948.5330 5244.7975 16627.3880 17346.3575 9931.4745 10523.8615 16973.9390 13351.9705 14154.4425 14266.6380 33753.8970 38080.1605 29322.1445 47261.6980 16591.5430 24653.9825 17268.3625 22279.8575 35867.7070 31940.5765 31551.3350 23738.0045 45890.8725 26493.3055 14950.3040 15460.0080 16410.2705 18802.1380 33915.5985 27502.1025 24914.8215 32962.4365 25416.3485 32661.9720 11275.3425 14226.5145 14321.6065 14385.8065 42772.4015 23229.6260 Phenylalanine M+10 75.9000 Phenylalanine M+2 2473.4760 1443.6940 2211.9165 1977.7015 2065.9140 8131.0335 2065.9580 6098.5555 6694.7090 4067.9260 3744.0740 6516.9600 5087.2220 5197.4300 6344.2880 12498.0035 14902.8270 9940.8185 17537.2100 6573.9625 9145.2180 6435.1215 8971.1055 14556.8700 11615.8390 12775.3180 9028.7310 17263.8975 10170.4055 6119.4750 5778.6620 6811.8265 7610.3085 12150.5030 10684.1305 8887.7205 12050.6745 9858.0910 12868.4105 4471.3315 5465.4490 5399.1185 5510.9600 16859.8295 9044.2855 Phenylalanine M+3 388.6055 227.6375 276.0965 381.1450 397.5395 1726.9290 323.4045 1219.3355 1266.9000 739.6100 688.7575 1364.8415 1155.8920 1126.2120 1324.8810 2643.2010 3015.1055 1986.5415 3498.7880 1095.5485 1623.3055 1389.9705 1659.3045 2976.2560 2059.2200 2575.6530 1550.2280 3324.1850 2288.0530 1066.6590 1060.8065 1257.6520 1297.7820 2760.0265 1834.1075 1864.9225 2651.9985 1772.6610 2415.6715 695.0760 952.0200 957.1565 1237.8035 3247.3915 1902.1230 Phenylalanine M+4 355.3510 309.9355 175.9275 127.1400 201.9160 143.6485 176.9223 421.4070 169.9825 551.6410 363.6880 512.8855 192.6960 275.1670 116.5290 263.7795 414.5300 372.1965 353.7515 230.9830 653.8385 273.5665 115.2810 204.4995 162.2265 503.0530 337.3270 155.6550 590.1565 341.9975 390.9880 120.2420 95.1015 365.6175 144.1965 547.1310 164.4455 Phenylalanine M+5 Phenylalanine M+6 Phenylalanine M+7 Phenylalanine M+8 Phenylalanine M+9 Phosphoenolpyruvic (453_495) 5017.7810 3058.7275 5249.0380 4601.8645 5402.1650 230.3911 284.1670 5030.0670 5952.1980 7546.4170 6268.4995 3933.2345 5154.8695 265.7740 2476.6010 4280.1900 2583.4650 3458.5500 3751.9620 3459.1310 149.5625 165.1530 329.4165 76.2340 4885.9380 4492.2155 5477.1795 5453.6380 5283.8365 3207.5760 227.3615 33.7001 205.5445 6044.3425 5042.5280 5251.3965 3886.3025 4926.2135 4411.9200 Phosphoenolpyruvic m+1 1856.2320 1118.7855 1726.6360 1301.3675 2005.2190 1650.7200 1771.5390 2358.6890 2106.4390 1380.6320 1667.7180 74.9260 915.9450 1181.1175 928.6025 1051.7130 1462.7630 1032.9875 134.9303 1841.8595 2131.7475 1809.0365 1566.1585 1856.9595 1462.7470 1924.6380 1510.6660 1704.3385 1395.8565 1620.7400 1466.7495 Phosphoenolpyruvic m+2 918.0385 591.2005 884.5380 830.3265 963.3300 583.1740 1130.0030 1148.3580 922.3310 580.7060 886.8240 319.5210 882.3940 452.3015 600.2115 659.7050 530.6130 93.4905 111.4920 913.4720 687.0240 954.4230 761.3710 859.4390 677.9835 84.6300 1259.9305 765.0855 729.2360 715.5550 929.1900 520.1340 Phosphoenolpyruvic m+3 4212.2115 1065.0880 2373.1145 3716.5920 92.1740 1771.6420 2280.2835 1440.7400 2438.5500 44.5935 5330.1195 3421.7290 7971.6920 4278.8550 153.3720 3920.1020 4890.2110 3026.6470 4195.1325 86.3250 Phosphoserine (584_482) Phosphoserine M+1 Phosphoserine M+2 Phosphoserine M+3 Phosphoserine M+4 Proline (286_258) 147823.9010 139357.5085 191918.3505 134703.0945 265735.2730 133120.2690 31268.0470 92498.2580 167587.6015 95239.7500 93935.8895 152507.2425 141721.4935 84858.9495 101225.2915 148655.4945 257452.4270 149421.8425 255600.3780 138079.8465 239125.8110 194064.6645 203008.6680 381112.4610 458402.2690 341365.6880 138946.6225 682843.9655 202587.2880 155897.4750 200417.8260 172838.6765 162897.2810 408079.3005 191949.5335 133554.3385 182128.8825 112504.7330 137192.9870 208636.7705 103338.3450 87490.8965 94864.3285 291752.1640 89274.8630 Proline M+1 38682.9425 35619.8010 49712.7165 34633.2690 65132.7155 33615.1385 7320.8540 24111.1785 42927.9955 24638.5440 23856.4385 39313.6835 36522.1755 21368.7120 25827.7720 36445.8660 63905.6725 36862.1865 62902.0845 35239.8925 58176.8150 49672.2235 52101.2980 96731.8885 113597.0930 84426.2520 34396.1935 170910.7895 49598.5245 39656.4490 49874.5365 43027.1805 39237.1335 99963.3700 47964.2575 32924.7460 45534.9825 28264.8525 33615.1285 52498.9215 27370.0975 22641.7480 24094.6475 72211.0925 22902.9555 Proline M+2 16928.9060 15104.5740 21249.3570 14853.8150 27772.4815 15788.7205 3518.1095 11040.4545 20210.6815 9947.7805 10656.9995 18012.7730 15318.5330 8742.4655 10176.9370 16854.4585 29226.5765 17764.9595 29064.3480 14369.7385 24053.0095 19462.5900 22451.3105 36791.7090 46735.8250 36648.7435 14583.2175 72347.2175 21950.7495 15385.4615 20778.7155 18760.9960 16334.9125 39560.5480 18728.1095 13618.8620 19499.8005 13077.7735 14276.8175 20763.2440 10483.2110 8600.1840 9976.7460 28130.8225 9117.8375 Proline M+3 8859.4240 9040.4865 11914.5340 8517.1470 4211.2185 2418.5115 496.2110 1678.2110 3676.2580 4542.7405 4871.2795 8212.6955 7835.5620 1636.4735 1398.5925 2844.4925 4338.9425 3584.0145 4481.2560 4725.4685 9089.5375 6624.6175 8067.3995 6602.7115 7678.2585 6560.4340 2136.5635 12965.0170 3791.3065 3133.2740 4350.7860 4473.6635 3680.0625 6574.2815 3172.2325 2416.6825 3828.5000 2104.2045 2504.3985 5470.4275 2512.7235 2550.8900 2860.4105 4312.5590 32533.1435 Proline M+4 2758.9230 2935.8930 3950.8220 3139.4350 950.7070 752.5200 304.7060 917.9095 1953.3240 2482.4645 3389.9120 3191.5490 323.1328 6863.4115 589.2395 1051.1440 503.0390 1295.1146 1855.0955 3777.2110 2714.9660 3043.7155 1223.7743 1198.1070 1245.9100 622.8730 2915.4873 994.3423 1492.2700 2228.7600 1871.9255 1561.1245 1123.7080 654.9949 413.0750 1000.7905 367.8090 750.8130 2349.7505 1192.6595 1050.1930 1191.6500 888.2080 345.5285 Proline M+5 26441.6740 25058.0770 34985.0620 26315.4985 20317.9695 21151.6965 36733.2550 34082.5715 99.0395 181.4989 123.7620 229.7843 21614.1895 37279.1090 28762.2970 31171.8065 178.8920 225.3270 302.9885 650.9050 37.1070 19564.7480 25715.2490 25783.6305 21497.5265 117.8945 32700.9970 16611.2455 14499.5200 17062.5945 Proline M+6 5302.0000 4755.8965 7023.9640 4735.6465 4515.2040 3800.6115 7217.0710 6430.1705 3791.6470 6518.4835 5800.6730 6703.6135 3855.1125 5519.1055 5495.1550 4400.7745 6655.4735 3295.2750 2488.6770 3058.0270 Propylene glycol 2TBDMS 247_189 ? 615.2710 491.7155 834.3930 577.2375 1325.7295 391.2365 39.3855 304.1705 740.9280 294.8830 578.1915 788.7135 68.0800 254.3335 1335.6720 682.6365 545.3170 726.1930 1154.8800 816.1440 661.6355 652.6950 597.5200 2005.7020 238.1020 774.6290 630.6045 426.3360 669.2170 144.5735 726.2105 1227.3810 781.6265 1080.7160 1181.2405 491.8075 577.1345 541.7005 792.6125 1007.6275 403.0260 827.0105 1042.3095 1527.0445 Propylene glycol M+1 204.8095 277.2315 98.9520 282.9985 127.0359 145.8240 161.2305 105.8415 296.1380 75.5700 88.9335 164.1525 75.8925 224.6985 194.7130 98.4520 87.5595 147.6280 77.8450 141.6775 193.7315 228.0705 Propylene glycol M+2 96.1020 107.8415 83.7145 93.8060 178.1465 116.5840 153.0485 75.9030 93.0930 Propylene glycol M+3 86.9690 Pyroglutamic (300_272) 540574.7347 302296.2956 700481.4980 534378.9921 1562755.0430 4848634.3450 665289.1415 2213862.6420 3504857.1580 389772.0177 411403.3455 597598.7852 585972.6748 2004259.7300 2329788.2040 4358224.0750 4928915.8970 4004608.6870 6706781.9840 510858.3116 728894.9598 538750.4010 643756.9571 3115793.6220 3191488.0540 3310374.9760 2665472.5310 5651217.3870 2451955.8120 394894.8458 386828.3734 486954.3113 612798.3737 2833331.6540 2730048.5280 2466856.4150 3572429.2670 2692146.5980 3078291.9210 376770.1606 604287.3877 465156.0362 466758.5237 4126379.7530 2422110.3520 Pyroglutamic M+1 139413.8742 78957.1830 184669.2410 136638.1695 392000.7670 1243255.8060 166324.2120 557175.8425 899061.1448 104137.1560 109281.7485 157317.2375 156651.6686 502459.4267 596990.4660 1124889.4280 1269063.9070 1035954.0340 1728109.9750 132692.3350 187167.6954 139008.5614 168684.9350 788628.9459 819528.6460 828964.3450 677948.4383 1454562.1540 631424.2294 100095.2787 97332.8770 125291.2265 152883.7149 730195.4303 689910.6085 620619.5062 913418.9799 685272.1863 785947.9215 96152.4050 152479.9955 120931.0040 119382.5318 1057466.8040 622271.1564 Pyroglutamic M+2 60441.5852 35119.8060 81947.9065 60346.2435 166494.5159 623118.9729 86102.6645 282186.3826 459164.8440 50974.3625 51665.4719 79557.0082 81222.6550 206036.0216 241824.9460 589482.8887 634835.7545 533922.9355 852334.8300 62134.4859 85073.6347 64970.0428 76613.7161 322842.6075 336914.3292 398486.7061 315968.0673 684724.1683 292212.8601 44084.0580 41795.1029 54437.3945 66300.4365 296734.7635 285079.0671 301577.0279 432966.3857 336183.6575 374922.0941 41876.9701 65424.9730 51931.2693 52580.8775 422736.0206 252634.1983 Pyroglutamic M+3 30320.4955 18579.0520 41500.8525 30569.4480 27401.2745 112028.4886 16222.0240 53220.8360 84600.1180 41597.0055 47180.1000 73671.3900 76628.5635 33308.1810 39842.2640 109888.9790 117006.2355 97622.5890 153625.5670 52637.2975 75220.8265 52064.7185 65202.6040 54917.7950 53985.8840 68995.9515 57517.7070 121509.4080 50782.1435 20819.5193 20438.8150 32804.3330 35410.5525 49329.9531 47310.7155 54222.9845 79186.0395 61640.1820 68518.7075 22768.6970 32341.4515 28261.8830 31635.3235 72309.8680 42311.3925 Pyroglutamic M+4 10780.2200 6245.8444 15069.2442 11620.5221 5914.6095 29667.3926 4404.2945 15027.6790 23132.1720 22545.1788 23122.6607 37331.4059 42666.8210 6407.4450 7434.8919 31397.4415 31797.8730 27331.8080 39179.1505 30922.7696 43491.8293 28902.9532 36633.1345 9707.4795 8949.5408 16747.8373 13897.6810 30183.3320 11936.5470 17142.6454 16945.8533 25651.4180 28238.8314 9818.1378 7829.0542 14259.5575 19697.2310 16313.4445 17507.9840 14955.9698 22562.1913 19438.3059 22234.6360 13025.4810 8071.5482 Pyroglutamic M+5 95554.5280 63164.3560 133252.8550 103645.2950 1258.5600 4681.0465 759.8625 2451.9665 3654.2290 295007.6856 283456.5445 475983.3038 571683.8066 766.5125 2045.2345 4501.7668 27501.2245 4501.6050 6235.3125 455195.0056 604626.8331 415462.7077 538032.9969 1012.7990 2123.5490 2520.0165 2043.4295 5079.8500 2155.1695 291911.3683 296870.6301 454905.0360 470093.4753 1107.6070 2213.6422 2590.3390 3413.3490 2464.3875 3027.6265 252828.5735 360918.8731 317839.6468 332350.2789 1380.3645 1554.0555 Pyroglutamic M+6 18667.1590 12091.0060 26998.0190 20828.1325 197.6645 1121.5905 543.9685 715.5630 57968.1025 55355.0795 96288.8295 114202.1752 89.1945 315.2785 1119.3530 5299.9515 994.1575 1412.6735 91552.0915 120997.7980 82882.5720 108724.5105 96.6735 352.1150 669.2110 350.1075 1044.7055 499.8380 57449.9406 57181.0432 92429.5440 94331.7505 346.7480 408.5205 792.1010 566.7160 625.9725 49877.6660 71890.2170 63187.4915 64589.3250 410.7135 Pyruvic (174_115) 299987.3470 161233.2129 394446.3301 316305.0812 302664.6382 43198.4748 11629.5455 30379.2297 23479.9535 402686.3912 214515.6379 697719.8397 254782.9084 231330.1038 273562.6040 27372.7253 76740.8080 18099.7346 38320.5033 416485.5805 691369.6417 386948.5818 625675.5958 214666.6598 289098.0781 18018.7411 23104.9182 47449.8281 31063.5600 678095.7284 483079.4023 426695.5810 1108505.9800 374299.8832 442616.8576 22155.1212 45036.3131 30334.4619 32618.7504 681814.0140 1198980.1260 1626599.1550 741458.7830 952560.1675 610957.1295 Pyruvic M+1 37134.6841 19180.9280 47229.2789 36625.2744 35985.4558 9323.3540 2065.0065 7488.5490 4734.9530 49230.9744 25700.6029 83862.5846 31535.9748 27927.3988 33317.9022 5522.0065 14069.0618 4083.7410 7770.3025 51777.1507 85188.1758 47415.3875 76158.8213 27065.5069 37305.3893 3343.0725 4715.4915 10808.3641 6239.0325 81494.8339 57945.2539 51999.7613 134781.1907 45840.5761 52710.5298 5314.1925 11466.4493 7867.3215 8219.2570 84278.7711 143986.9147 194922.0837 91984.8490 116193.9395 73841.6897 Pyruvic M+2 14047.5435 7789.7310 17527.2317 15532.4735 14191.9055 9797.5665 1697.6350 7106.4705 5030.7165 18283.5885 9788.4305 32098.4212 11998.3825 10362.6155 13597.6064 4827.8840 8665.1250 3263.7035 6795.7985 19079.1439 33607.0745 18298.8380 28283.5952 10479.3930 12363.9051 1960.2105 4537.5085 10876.1915 5572.4020 30333.4679 21418.7083 19717.7480 52427.4487 16560.4871 18179.0321 4970.9365 12302.1671 8195.6785 8504.6605 30548.7129 55395.3994 77899.0263 34281.3423 44303.7486 29122.2447 Pyruvic M+3 1411.6470 663.7865 1799.0475 1248.6325 1165.5995 464691.9344 83610.1799 342884.3971 230377.7871 2647.6695 1473.2250 5576.1255 2258.5995 6084.3540 1221.6380 205683.8074 269378.8468 167805.8197 280898.7073 2804.0105 4575.9975 3177.6190 4642.2470 850.5645 1110.1395 78136.4576 242242.3338 576012.5034 294288.3681 4649.5990 2747.5690 2123.0435 6556.7585 1373.2050 1556.3505 279066.7843 680171.3073 441918.7933 384386.3348 4292.8630 7509.9540 10260.1980 5824.6485 3688.4635 2259.3630 Serine (390_362) 82944.2860 93996.3850 92547.8595 79400.6190 98618.9835 787632.9670 197661.8890 454366.1025 1007096.0260 273474.2760 474756.9535 685017.1025 645658.7010 412084.1850 456337.9470 1159631.0000 1027519.3550 1114630.5970 1350496.8110 600395.7315 991804.9805 697684.6960 632799.8450 1245928.6070 1462548.4310 798143.1735 749873.4120 1342275.2820 638683.8300 406211.6075 328461.4460 448540.2355 466207.0055 854032.5518 759813.1950 573465.6530 814695.0110 618177.1890 603093.5600 283818.8235 298877.3105 297544.7730 316300.0295 648785.2435 530947.9305 Serine m+1 28838.4435 32920.0050 32540.2955 27034.3560 33445.2760 274184.1940 69987.1735 159371.0130 352490.5030 95043.2625 161156.9595 235272.8130 224736.3665 139030.4070 156607.7050 405601.0435 362045.2685 391390.5525 467540.7740 207766.3545 351313.1000 246160.7535 212574.5880 427224.3720 507826.9370 278854.2620 262380.5820 472838.9380 230074.0735 137441.3405 115090.2490 156313.3815 155220.5145 294979.3800 264641.4730 198130.2135 286033.4735 215536.6525 208583.8445 97860.4315 103565.5890 102508.5785 107426.3045 223264.2520 184823.1840 Serine m+2 13719.2240 15416.1765 15107.8740 13150.0730 15618.3510 130570.7250 31501.8975 76134.5855 167274.6355 45777.8155 75499.8880 110974.2805 103657.1175 64104.1450 74723.6290 188635.2855 169520.3345 184627.8020 220858.6860 94269.7140 165379.4250 112599.0840 98132.9525 199026.1115 233395.2835 131281.0880 120706.6030 222945.8800 103887.6380 64162.7015 51662.6465 73034.4340 74793.9990 137576.5920 122418.7280 92375.1055 134851.6690 100183.3090 97991.2345 45918.1040 47655.1250 47000.3205 50359.4595 105321.9035 85401.8820 Serine m+3 3232.8100 3339.5015 3570.2120 3160.3280 3531.0340 66743.5515 16911.4865 38398.8070 84926.8985 9864.4315 17220.7565 25306.5230 22762.5370 15029.2290 17379.2390 65431.9375 59500.2810 64369.6300 75315.1280 22454.9660 37777.6360 24967.4100 23113.6465 45430.3880 54029.9495 54801.8300 53607.4210 93661.9690 46896.4515 15150.2910 11386.5905 16943.6505 16637.8690 31534.9305 27365.6155 45558.8570 63805.6410 47407.9850 45007.8650 10626.6620 10831.4800 10732.6875 11928.2900 23329.3155 20448.0575 Serine M+4 725.3635 801.1090 679.2420 857.7250 846.8145 18896.7050 4665.6865 11105.8570 23129.6430 2205.7490 4968.2865 5820.6715 5634.0815 3610.8105 4460.0455 17324.1625 15946.2495 16210.7335 20461.1835 5478.3920 8925.3720 6308.3515 5517.4630 11491.6780 12460.1235 15184.7225 14095.5140 26246.6895 12984.3475 3660.6840 2843.4240 4452.6120 3898.3320 8337.8230 6371.6790 12438.5020 17504.2770 12808.9750 12628.5900 2549.1095 2765.1340 2941.7395 2802.1315 6057.5305 5067.9810 Stearic M+0 341_129_383 98009.0934 107025.0953 108218.3846 104641.5831 109359.8081 71538.3058 47913.2055 56513.7000 60304.5122 43577.1781 57820.3019 53507.7665 59284.5212 77541.4273 50844.1542 62441.3083 59068.4425 42325.4959 67771.0873 53676.7544 57276.5468 48314.8460 53675.9243 72276.9902 67981.6367 68060.5754 54475.2340 70696.6684 54769.7769 60763.0972 55431.3253 56264.3939 63329.3662 67414.1661 70704.5765 86121.6049 97406.3344 66231.7859 75635.6159 78763.7855 75020.3295 64893.7051 78731.1511 80221.6081 67875.5337 Stearic M+1 29056.9270 30160.5365 30204.7044 30627.1758 31249.2370 20792.1584 13458.1395 16599.8335 17278.4478 12495.6740 16775.4970 15736.4788 17366.4160 21398.3828 14982.2576 15826.6260 16905.4437 11593.2346 19455.8350 14686.6345 16290.3361 13611.4205 14561.0905 20712.3101 18608.6140 18975.5797 14932.7870 17878.6054 16102.3101 16275.3905 16096.2870 15934.3705 17328.3185 19729.3175 18757.5876 24076.8270 27943.7522 18961.7315 21118.5969 21842.1165 20985.9380 17706.2399 21262.4995 23281.9582 18797.9572 Stearic M+10 Stearic M+11 Stearic M+12 Stearic M+13 Stearic M+14 2519.6453 1479.1343 2914.8735 2518.6461 1427.6114 296.7876 1429.3275 1270.9344 1145.4383 548.4179 1987.1423 3884.0022 1006.6308 2306.2096 775.3019 1687.4845 828.7998 3116.2651 1138.9385 644.5328 809.4580 1836.8193 2379.1473 1198.9504 2055.1640 3541.5638 1152.7915 660.9221 1409.6462 1003.7773 1084.2948 512.7032 1657.5696 2276.0193 2231.0485 3945.5807 2289.5444 2052.0932 731.5171 2846.5724 1279.0135 2105.6429 Stearic M+15 1312.6995 972.9735 1320.8620 1558.4410 636.6483 72.2610 351.1895 490.7435 130.0095 1337.5515 559.9673 1385.1490 340.3385 670.9706 1039.3900 641.9770 259.5445 471.6780 760.2840 1029.7419 618.1395 1032.1849 1401.9530 709.7115 223.7805 486.8985 817.1825 676.2435 1724.1730 1529.6839 1007.7365 1054.6365 644.5780 1294.0265 480.8282 1795.8652 Stearic M+16 1021.9565 1303.5661 1531.4210 Stearic M+17 Stearic M+18 Stearic M+2 7820.3025 8930.7905 8503.6015 8629.5726 8757.7585 6243.3620 3877.9115 4770.8935 4712.5524 3983.8510 4269.6410 4808.3935 5136.4115 6601.4670 4287.8835 5374.7825 5714.0930 3506.0160 5040.2503 4396.4900 4391.0685 3331.0380 4532.0260 5744.4554 5930.4045 6781.6510 5300.3355 5900.2581 5768.3935 5724.3175 5338.7995 4568.3669 5907.8550 5023.6879 6461.8635 6916.7604 8461.7912 5186.8807 6231.1262 6320.7015 5386.7282 5984.8120 6309.7255 8248.9642 6383.4865 Stearic M+3 1558.7145 1405.4885 1641.1934 1628.3210 1707.2815 1210.1530 1625.1425 2170.4999 1808.7375 1561.2761 1133.4590 864.2887 1692.1710 Stearic M+4 Stearic M+5 Stearic M+6 Stearic M+7 Stearic M+8 Stearic M+9 Succinic +1 2573.8615 2078.2970 2057.9185 1436.3440 2923.6095 8191.5386 1921.2425 8029.7110 5936.5825 3765.9415 2904.8255 5430.4340 5470.7380 5543.0965 6525.3460 8767.6120 8423.5450 7039.5875 12493.4420 4385.1795 6359.7795 4168.2975 5743.8360 13221.6533 8943.0660 5635.8235 3725.6625 5849.4165 3652.5765 5084.5355 3953.1600 4051.3340 5058.9305 6870.2750 9055.9870 5811.7010 7340.8170 5932.4705 5809.7865 2453.2885 3047.8640 3446.1670 4456.1255 9965.1785 7848.9930 Succinic +2 1978.0956 2359.5120 1332.2379 1559.4270 1146.3845 8024.0050 1210.1565 6361.1155 4745.0740 4622.8160 4062.6265 6725.8075 7408.5745 2633.2845 2464.3915 8384.9780 8660.1905 7417.4930 12219.7760 4821.5170 7041.6090 3800.7630 6327.6450 5022.7985 2985.3435 3339.8355 2774.2745 4233.0785 2515.5115 3203.9915 2733.4670 3281.7415 4185.8300 2337.7650 4085.2495 4548.7575 5785.3900 4361.4295 4936.3790 2063.9425 2812.8720 2797.6495 4272.5635 4168.0820 3072.7360 Succinic (289_331) 7571.7980 7916.8860 7694.0165 5755.0870 11886.6315 39115.1455 7078.8870 28370.1640 23921.4695 11250.0900 11039.9545 15850.5850 15942.3830 21626.2030 25150.6850 32307.3240 36630.5465 28779.9855 48161.2905 17206.3925 23145.1955 15385.8185 22802.3355 50392.1495 37585.4190 19410.1990 15409.2235 25287.5455 14039.8640 17883.5540 14642.9580 14622.8425 21064.5350 25373.5615 37985.0195 23783.0530 30457.3510 22122.6055 23593.0585 8788.0365 13850.4400 13158.1605 15697.0780 40168.0545 32533.1435 Succinic +3 521.4870 528.6850 464.4525 138.3375 1879.7230 297.6550 1981.5135 1260.5135 1312.6585 1600.2830 2241.7260 2108.5590 371.7937 339.9955 1744.8925 1932.8035 1504.5440 2625.0900 1518.9550 2317.8745 1388.2350 1899.5375 987.5170 579.2900 685.0920 303.8955 977.6310 543.1740 1475.2418 1293.3340 1469.7250 1577.5640 242.4975 498.6190 685.3100 1027.5905 891.7385 742.0160 486.0603 1041.9400 939.3630 1617.1000 492.6015 370.9760 Succinic +4 5224.5465 4046.5485 4094.0670 2520.5405 492.6840 160.5435 266.0290 123.1120 13397.6710 12808.1410 20113.7350 20836.9065 666.6890 594.7635 492.6300 710.3815 20545.0825 24348.7490 15198.6540 22765.5305 86.2197 157.2670 77.2620 191.2630 117.2950 19481.3255 16104.2340 17418.5055 23196.8635 151.6830 382.9370 227.6525 11000.6340 17373.9565 18716.6505 24114.8280 98.0760 Taurine 1314598.8920 603124.9164 1271222.5240 1111428.3460 1165958.4160 811196.9942 238559.7154 543242.7127 604576.5079 483103.9008 440665.5413 720328.0930 568679.7773 453905.9472 592105.7219 677748.1415 947619.4273 690333.9473 1208379.3820 652082.0064 1017942.6080 584655.1220 867682.4782 1458683.4560 826462.2901 3643520.4960 2864231.0350 6853755.6350 3096451.6810 3006960.2030 3226898.2960 2637316.2420 2853144.7750 3965237.6130 5069576.8670 1639903.1000 2581903.7170 1615386.5180 1831595.5990 1404075.2510 1587245.6710 1858934.1010 1771259.8380 2277880.6290 1720159.5450 Taurine M+1 301942.4699 139073.1874 311092.1523 254577.3233 267860.8900 180095.0172 54539.5260 122120.8840 136694.2425 97718.6948 112298.9969 177774.1232 138393.5069 102274.6109 129238.9879 153971.3568 208270.1803 150260.4792 272122.3902 137359.6424 241895.0982 146670.1006 213504.0482 311564.1936 204751.8407 813999.6070 658148.3986 1516308.2690 701004.8772 638390.0809 763936.0117 561401.8603 602814.4968 891706.1269 1154258.3560 359126.2281 565770.5292 356022.7413 403057.6162 342493.3513 386622.0468 465828.0292 439871.9896 499895.1962 403804.2143 Taurine M+2 171097.2047 90811.0902 172000.2149 156606.4924 157283.2854 110799.2455 33437.5155 73057.6319 78720.4677 60468.9624 69519.9896 108413.4807 87021.0945 61034.3435 79150.7958 93176.5741 129642.5316 92585.4577 166532.7068 82690.7344 147664.5738 90666.4336 139014.3525 196572.0157 132706.1656 500191.2779 397861.5003 951269.7641 430857.1629 405226.2536 454970.8760 366415.3552 392772.6182 533760.9961 739090.9974 224998.5579 339180.9035 213864.3349 243490.6599 207401.5830 260405.5082 272775.5586 259521.2839 297499.6260 239979.8733 Threonine (404_376) 11345.4565 7544.0070 11706.0670 10003.7830 12171.5945 37985.5075 14407.3910 27930.1425 71587.9330 14400.5860 27562.3960 35491.8195 38475.3220 24452.2805 20796.7200 55488.0170 49383.0570 50376.0020 51977.6145 35227.1425 68874.5700 39460.3530 29107.2035 63620.8010 101846.3095 45582.2990 59346.8610 57936.5860 48013.2725 39037.4645 23204.3570 33610.3540 38210.7380 72117.3920 67118.2785 131168.2735 92951.5990 76070.5330 64627.1250 52187.9650 67321.3935 39422.8340 59977.1995 50057.7020 55921.7385 Threonine M+1 3688.5255 2841.6690 4232.7045 3370.8685 4502.1785 13122.6650 5064.4990 9525.7995 23866.4880 4891.5790 10061.3740 11945.8030 14120.7130 8545.5680 6982.6145 18418.5980 17547.7175 17311.7255 16421.8375 12727.1950 25794.3160 13162.9775 9854.1405 20635.0625 36233.3525 15579.5820 20647.7590 20914.9515 16932.0340 13314.3245 8092.5975 11430.2800 12142.7565 24471.2395 21828.1960 43470.4190 31603.8925 27097.0940 22921.6985 18905.3535 23353.3580 13706.8465 20502.7500 17656.2875 19392.3610 Threonine M+2 2094.4170 1182.2360 2123.1290 1600.5590 1922.9770 6494.6315 2394.3945 5190.0385 11201.8610 2207.3030 4814.1100 5752.4305 6666.9265 3992.5505 3287.1290 8578.4195 8578.6100 7834.9985 8278.5665 5916.5055 11256.1900 6282.0990 4638.9790 9989.3520 18282.0735 7225.5350 9163.6360 8801.4270 7434.7030 5969.7250 3784.8010 5371.9600 6125.0055 12029.0830 10071.2480 20738.8950 14032.9840 11938.0850 9977.6755 7699.9435 9886.4690 6223.8000 10462.2530 8235.1885 8683.7775 Threonine M+3 241.6065 236.4285 326.9500 123.5540 598.0140 1349.0480 541.8915 1137.5460 2989.9350 298.3965 1230.3820 1363.8095 1204.8710 1001.6470 677.7340 1993.0555 1805.6385 1809.5250 1884.2300 1543.6325 2501.3905 1549.9745 1037.9180 2466.0675 3798.9145 1779.6715 2306.4315 2090.4320 1769.0650 1634.0950 867.8270 1114.4950 1169.6580 2880.1030 2128.4115 5209.9830 3430.6855 3175.2750 2344.0185 2268.4505 2591.1220 1392.7525 2255.5555 1942.1920 2228.5360 Threonine M+4 74.6035 168.1040 134.5320 589.4295 232.1860 69.3315 151.0835 182.3815 299.6485 396.0505 188.5490 312.0880 247.8205 708.9800 383.4090 201.8965 464.2040 1025.3780 320.5310 419.2825 367.9020 281.1540 364.0615 243.7995 158.9735 694.9550 586.7100 1265.9425 953.8620 683.9710 350.3650 416.8805 524.9800 218.2015 433.9230 354.0430 367.9545 Threonine M+5 99.2775 99.0290 204.1965 Thymine M+0 2 TBDMS 11641.4990 8825.3750 17248.1818 13914.5020 19174.5710 11440.6300 9900.5775 19312.0805 23182.2555 5150.9795 12544.8430 12856.5850 18323.8505 3281.9470 14208.4405 27376.9225 21536.2560 21265.6920 22852.1615 12500.2670 11323.0125 15821.1915 11556.9265 20606.4500 19497.2630 16862.9260 11468.2625 28075.3255 15116.2070 5932.4925 4317.4220 10202.4415 13960.7785 18106.0400 12358.0300 11606.1780 11929.9940 11108.6415 18295.4708 7404.1030 11894.9930 7139.9445 8166.9365 33304.4945 18387.5000 Thymine M+1 2 TBDMS 2721.1100 1916.1385 4764.1695 3456.0785 4891.8770 2908.0060 2614.2240 5158.6415 5841.8440 1351.3670 3053.4310 2502.4605 4289.8565 753.7310 3756.2330 6528.0460 5347.3455 5640.5065 5555.9620 3436.4685 2559.6840 3658.1770 3126.8630 5005.8995 4859.1280 4153.0895 3044.6805 7499.3795 3565.1200 1217.1885 1304.5950 2457.2870 3834.7275 5076.4335 3669.2145 2645.5485 3122.0535 3008.4110 5337.8760 2223.9050 3250.5025 1586.0645 1993.9765 9145.9275 5046.7330 Thymine M+2 2 TBDMS 1182.8210 889.3185 1735.7885 912.2175 1792.4720 1434.4120 1076.0670 1798.3580 2557.4150 642.1820 1416.7965 1236.4915 1902.6515 375.0545 1752.8400 2685.7800 2017.0085 2002.7255 2470.7080 1415.0780 905.2935 1412.5885 1304.6650 2089.6215 1971.8230 1690.7760 1271.0155 3035.7090 1508.3730 709.3565 451.6440 1076.8185 1587.8045 1974.4850 1435.3955 1366.5340 1069.5535 1409.6495 2208.3310 457.5215 1464.7810 648.6745 946.0625 3363.0755 2118.5725 Thymine M+3 2 TBDMS Thymine M+4 2 TBDMS Thymine M+5 2 TBDMS Tryptophan M+1 327.7655 304.5640 88.2945 204.8525 153.6915 219.1200 387.2165 176.4775 171.0280 251.7875 567.2545 160.6235 444.3075 78.1900 845.2830 288.5380 1254.8000 1119.8020 1480.3460 841.7910 296.7425 141.0185 236.7725 1332.8480 219.2105 1955.0840 2519.6720 1927.6910 1900.3290 194.3875 403.4295 292.0990 176.1725 1072.4210 237.4245 Tryptophan M+2 71.9355 114.6310 313.6060 213.0150 583.8725 426.4280 586.9595 603.1355 340.6540 611.7175 962.1390 678.1085 695.8670 810.2515 Tryptophan M+3 163.4960 207.0935 264.1555 96.8220 194.1390 129.9465 115.0080 Tryptophan M+4 99.6810 77.1435 Tryptophan M+5 Tryptophan M+6 1537.1355 649.3610 1653.7775 1297.4750 1453.1945 120.8280 74.2140 915.9675 900.8275 656.6250 603.5020 1177.3740 630.5415 538.9245 2077.7965 163.4960 207.0935 1352.9480 907.5980 1058.5555 1294.9825 2051.2350 264.1555 96.8220 194.1390 129.9465 1698.8215 2301.8065 1476.8110 2140.4315 115.0080 1688.8200 Typtophan 3TBDMS 489 531 244 588.6020 192.4500 664.7005 384.7170 554.6475 813.0405 94.4515 817.4255 1177.3630 69.3880 359.8570 195.3655 954.2630 1509.3695 838.6405 901.8475 158.8440 445.5505 211.6715 1739.6250 945.7000 2566.3285 2543.1130 3404.6630 2333.3980 417.1305 229.5970 336.1095 334.9050 2944.4360 902.9570 4331.4165 5308.5165 3929.8205 4076.1725 748.9635 828.2990 709.0740 808.1360 2909.3865 656.9360 Tyrosine (466_302) 19318.5065 11197.4745 22907.7135 19601.8720 17987.7785 71704.7270 16330.6035 47873.9400 54362.9465 36792.1285 34212.3460 64020.3785 44339.6155 44626.5370 52160.6055 106977.1695 117702.5005 92370.0425 145623.3940 57451.2555 85742.5870 63654.9475 83403.1890 109638.0410 119537.4525 98716.9720 77909.5435 134150.0890 81742.0455 55932.9835 53390.2095 59570.5545 69208.3850 109970.3725 100191.3995 82651.4860 107075.7010 82696.3085 103509.3290 39019.6870 51481.5840 53812.3650 51835.4850 141792.2475 87233.8945 Tyrosine M+1 7619.4140 4774.3975 9389.1910 7574.2035 7789.1560 29031.6245 6464.8075 20702.2170 22514.1015 15866.0645 14308.6365 26150.3565 17408.3545 18175.9445 21787.9125 41489.3590 47466.7420 37525.1585 60015.4850 23049.5395 35289.9275 25086.1060 33149.0870 45456.9860 48460.5545 39803.3500 31173.1700 56024.4315 33138.6710 22259.7805 22055.7755 24056.1395 28591.0990 45235.4755 41233.3335 33962.3490 45274.5240 32130.3580 41919.6550 15544.2400 20698.2470 22387.2785 21260.5075 56249.4070 34143.6195 Tyrosine M+2 3440.4450 2252.7495 4132.9000 3991.3910 3529.6050 12739.0615 2997.9115 9086.6770 9895.0770 7318.9670 6473.7335 12247.5275 8360.8000 8607.0400 9110.5765 19942.6025 21703.0115 17030.6875 27738.3680 10572.2140 17030.1990 11835.9020 14964.4605 20059.5495 22662.8990 17066.0020 14350.2800 25280.4595 14598.1260 10600.9680 10255.4685 10702.0330 13258.3830 21112.2020 18152.7705 15129.9235 18927.4760 15373.3395 18073.2365 7804.6135 9018.6530 10420.0110 10016.2405 26713.9210 15893.1080 Tyrosine M+3 1108.1780 522.0280 1309.0265 793.9890 938.9125 3717.0840 758.2625 2253.4990 2865.8035 1760.2690 1651.4480 3656.6950 1953.4015 2220.7750 2309.5735 5235.2085 6008.0065 4742.4605 7558.9485 2971.5330 4712.2035 2792.2870 4184.7940 5838.7920 5913.0090 5185.4055 3930.2885 7106.2765 4380.2225 3018.4420 2871.5220 3029.1960 3251.8335 6006.3020 5593.2435 4075.1475 5450.9840 4068.6770 5362.9510 2008.3130 2643.3665 2968.6735 2465.5265 7094.5690 4653.2210 Tyrosine M+4 128.9495 83.3280 116.0560 120.5585 203.1805 1004.5185 566.7050 655.6180 385.9520 428.6635 576.3960 559.1865 729.0750 534.1015 1178.8495 1468.3785 1126.4195 1696.9360 588.1830 1329.7445 700.4220 1042.6880 1305.6325 1346.9570 1112.1555 739.6695 1865.6580 1105.4280 735.3955 653.8410 671.2180 1042.8195 1202.7915 1075.7840 947.4900 1253.7040 1108.7220 1286.9445 364.0455 567.5970 660.4420 714.4450 1339.1660 1005.8075 Tyrosine M+5 97.3245 190.2405 105.7953 98.3885 106.7640 115.6100 83.3280 67.0806 98.0535 96.0920 130.6545 341.4130 364.4305 302.2830 370.6415 78.5060 161.5235 186.6570 256.0425 486.8780 341.2666 349.7120 79.8005 433.5780 284.9240 267.9625 162.1800 260.8465 102.6160 439.4470 290.1326 304.8265 404.7815 268.9774 313.0135 104.8110 355.8510 226.6010 166.9815 662.6145 599.5490 Uracil M+0 63647.2705 39697.1056 82002.5609 64579.5835 70919.3530 80992.8355 19569.1950 56577.0570 45095.4685 34680.9910 47515.6095 52560.5931 47729.7015 48744.1710 66856.0970 40719.2375 47459.1787 45077.1320 60431.9069 30103.6895 38406.6715 36081.9625 43059.3180 92981.9466 43610.9560 76866.8831 32593.9430 115069.0471 48964.9317 26387.3305 29640.8395 35975.8690 25098.0830 45908.1405 51283.0360 54988.9245 69884.3320 48202.8740 62228.8045 28725.2060 26087.2595 28018.6260 33821.6050 47837.1810 32234.4285 Uracil M+1 15718.0830 9801.3198 19017.4330 15538.0525 17188.1150 20453.9065 4614.1345 14021.5616 10456.3355 9528.7410 11765.4665 13031.4890 12203.0175 11487.2875 16382.1715 10157.2569 11688.4022 11682.8900 14912.3140 7536.1030 10502.7465 7845.0760 11099.3210 22262.1241 9727.6965 18643.3980 7922.1955 27337.8490 12417.7910 6543.0405 7071.4415 8551.8195 6446.9245 10662.3215 12706.0395 12932.3643 17229.0700 11009.9265 14970.6505 7719.8610 6710.5585 6943.4750 7888.9195 12706.4790 8011.9110 Uracil M+2 7173.9705 4129.4265 8404.6660 6414.8280 6979.3315 7553.6115 1801.4885 6453.7085 4632.4005 3456.4455 4503.4960 5657.8655 4743.7830 4735.4250 6583.9535 3897.1760 4868.8425 4559.1750 6766.6000 3058.8770 4481.9900 3256.4820 3884.4715 9381.3520 4047.6305 7577.7820 3376.8090 10520.8390 4937.0495 3003.2050 2860.1430 3478.0080 2702.3180 4237.9280 5087.9125 5908.1595 6955.3100 4970.4860 5812.1566 2949.0975 2720.1635 2855.8750 3693.7100 4960.5700 3425.0640 Uracil M+3 Uracil M+4 Urea (231_ 273) 5904.1485 14973.8215 11196.8250 5317.8890 18495.0880 15269.4615 2525.9420 8721.9815 11258.6240 4072.5415 5972.4210 9776.8360 7669.7360 8454.6365 5951.1315 15702.6820 19423.3630 11845.8855 22926.7295 10609.5935 12427.7180 7833.0900 12875.0435 21820.8790 14394.1440 11548.1210 9342.8645 23292.5915 12259.2010 9153.4990 9084.6010 9822.5600 9965.7185 27612.9480 13258.7190 11016.5795 17923.3895 10570.7735 13860.9665 8399.1315 9767.3795 9608.6255 8561.8120 19537.1000 14088.8935 Urea 3 M+1 Urea 3 M+2 40234.6780 Urea 3 M+3 15588.5365 Urea 3-TBDMS (?) Urea (M+1) 2071.0900 3819.6600 3446.3345 2130.5740 4952.0370 3786.2325 277.3260 2146.7380 2314.0925 933.0880 1583.8865 1917.9695 1688.6705 2144.4845 1751.4355 3735.7900 4845.0400 2934.8660 5593.0995 2579.9485 2752.7660 1847.8285 2815.4180 4546.1150 3251.4764 2509.1440 2311.0905 5509.3800 2190.8735 2109.6610 2011.3460 2273.4935 2628.1520 6101.7135 3926.8420 2206.1470 3990.6925 2710.3530 3828.3435 1460.9390 2615.8120 2095.2550 2109.7835 4547.4205 3361.2195 Urea (M+2) 862.3495 1149.9580 1355.1940 678.4910 1671.7390 1376.2045 120.1690 827.3845 929.3315 335.8065 427.0610 863.0235 686.6435 568.2455 334.4780 1658.2385 2205.3540 907.4565 1974.4870 1121.3280 1045.9750 759.2675 958.5050 1986.3855 943.6595 1137.1885 792.9795 1925.7190 1401.6565 770.9460 1002.4430 912.2640 725.2945 2737.1090 1531.7185 1124.2405 1431.6290 891.7505 1459.2930 712.8365 1159.1130 696.7195 885.7950 2151.7310 1286.7190 Urea (M+3) 58.2645 184.6950 262.1505 198.4080 91.4655 156.3365 235.9025 127.6515 531.0470 74.2675 172.9810 137.8120 222.7755 214.3430 167.7720 99.9285 321.1385 129.9500 211.0005 102.2070 223.6995 388.5965 231.5435 173.2940 108.3915 80.7240 144.4180 219.2145 113.3655 Uric acid (576_395_511) Uric acid M+1 Uric Acid M+2 Uric Acid M+3 Uric Acid M+4 Valine (288) 34213.2370 25058.6455 41716.1220 35625.7045 38258.0590 136633.9780 32305.4040 93898.9490 110202.5080 62600.2515 62393.6625 118865.9560 83070.3595 78422.2435 89440.0340 225945.6645 266634.6515 195523.3855 316789.2440 114177.0050 163442.2380 119472.0245 147871.0465 230869.4920 224369.1435 213139.2750 172720.0145 335805.7465 183208.9460 120420.1120 102339.5335 123303.3880 148839.1075 231706.3270 201548.5910 166642.3385 218533.4885 178579.9555 235042.7550 79941.4475 110886.6980 107047.5785 97426.3725 302974.0650 185274.6510 Valine M+1 8875.9875 5924.9160 11487.5010 9292.9805 9869.7320 35083.1865 7703.3915 23400.5480 27539.3660 15676.2960 15348.8655 28623.3565 20531.2670 20119.4095 22527.2710 58160.2890 65819.9595 49263.4875 79546.9340 28696.5030 39189.4830 29228.8830 37966.6955 58174.5400 54854.3970 54449.9570 42520.8815 82043.7800 46629.3795 29280.8415 26254.6545 31772.5725 36749.4335 57393.1680 49483.1500 42631.2060 55598.8305 44577.3670 58159.6320 19985.0315 25930.7440 26529.7810 23856.3750 74705.8395 46582.3460 Valine M+2 4657.9900 4751.7020 6805.7515 5342.1035 6688.0920 14084.3000 3542.3715 10457.7950 11713.4365 7003.2770 6661.8490 13956.9295 9802.2945 9723.3305 11025.7135 22670.5995 26378.5865 19564.3605 31724.4835 13363.7610 18460.1645 12382.2210 16344.6530 23686.8090 25188.6710 21589.5615 17370.4730 35316.3395 18914.1835 15455.1945 11699.0440 13091.8500 18304.5465 24785.8635 29107.3785 16556.4900 22268.4595 17746.9075 23592.2640 8752.8450 12748.0765 13491.4530 11007.7800 36396.2880 24574.0095 Valine M+3 1026.7825 747.4085 1282.1885 1019.8405 1154.7335 2319.0685 439.0865 1725.6485 1966.2785 976.9845 1184.6365 2263.9470 1434.3055 1402.3185 1990.3745 3943.6820 4623.0470 3585.1630 5499.3330 2216.1870 3572.4980 2442.8955 2617.1360 4567.4755 4713.7555 4038.3765 3051.5060 5505.8005 2983.1085 2642.8155 2459.9935 2560.0145 3412.8305 4303.8900 5230.5060 2861.4460 3686.5125 3105.6860 3841.6010 1560.5070 2018.0815 2562.2030 1905.1395 6421.8250 3930.3985 Valine M+4 241.3630 145.1730 211.3885 225.0025 117.5555 401.8890 97.0940 292.7675 366.8180 232.2100 229.0640 649.1415 322.5270 295.4380 455.0230 702.1320 810.7705 659.1270 1117.7180 425.3215 745.1685 419.6030 667.9810 826.2975 737.8730 734.7635 410.3385 1056.3335 599.4595 712.2175 629.8575 430.1390 799.4050 791.0745 1259.2750 394.0795 471.8750 481.3295 831.6045 293.0775 537.6690 409.5555 296.9580 1725.1875 1073.9375 Valine M+5 1793.6625 332.9785 1869.5895 1013.8800 752.9805 1853.5765 880.4855 3658.5060 80.1255 45.2652 757.7685 1385.9310 4976.8140 1280.4370 78.4455 238.3290 504.7830 3471.9245 810.8325 1083.6390 182.0115 Valine M+6 588.1265 396.0220 98.7110 91.5250 320.1025 89.1870 743.8675 153.7530 258.2150 1165.0390 255.6395 479.3590 103.2805 299.0720 Xanthine 3TBDMS M+0 5308.1125 890.0745 2033.4650 3898.6235 4778.4005 11033.4120 3462.4515 13802.9115 4216.8210 2777.7670 5887.7990 3390.0900 3188.2155 2959.9120 2299.5795 4823.3795 293.7420 Xanthine 3TBDMS M+1 1157.3325 89.5125 569.2090 1105.3765 1064.7590 2745.4910 737.1260 3145.6100 115.0140 938.3990 963.1840 1377.6115 920.5000 44.2680 1108.7760 989.2265 722.6655 1402.5045 543.7845 Xanthine 3TBDMS M+2 1128.7930 514.0555 1060.9240 884.3215 340.4090 1842.8540 181.7255 982.2345 1295.1770 1424.5690 812.6740 2453.2140 1100.0600 1173.7345 1235.8825 1919.6955 2788.3315 1372.2255 3454.8535 2043.6845 1483.0870 1713.4620 1662.0145 2716.1640 731.7390 678.4855 1101.1350 891.8320 488.1480 585.2385 435.4785 872.9130 853.7135 1336.1935 594.6830 638.2505 476.4620 1064.4035 263.4765 527.3090 325.4695 800.0505 2206.4995 1543.6365 Xanthine 3TBDMS M+3 5020.6880 6661.5240 6046.3855 5496.7170 4881.9525 4464.5140 5153.3710 7923.3175 6523.6040 8201.6770 4338.6255 7120.2085 5340.7530 5347.1405 11372.3270 6455.6570 6944.4505 6212.8665 6452.3220 12177.8990 5551.3575 4396.5117 6125.9100 7507.1305 10879.2710 Xanthine 3TBDMS M+4 1876.2095 2417.9635 2569.2165 423.3445 1850.3600 1803.3055 1764.3620 3144.9545 2692.8425 3212.8665 1940.6670 2736.9350 2026.7850 2098.6300 4942.5760 2401.1130 2622.8505 2536.2920 1920.0705 5701.0365 2044.5770 1963.1800 2322.9590 3047.7470 4441.2545 Xanthine 3TBDMS M+5 910.3150 1008.6300 1078.3640 1051.1695 375.8980 593.2805 863.1350 1251.7115 830.2075 992.7185 651.3810 1183.9030 825.0135 1062.1420 2148.4550 978.8700 1230.5325 1176.6890 949.3455 2292.7610 606.0795 771.6040 1078.1325 1688.9565 1988.2410 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-hydroxyglutaric (433,245) 2-hydroxyglutaric M+1 2-hydroxyglutaric M+2 2-hydroxyglutaric M+3 2-Hydroxyglutaric M+4 2-hydroxyglutaric M+5 2P-Glycerol M+0 2P-Glycerol M+1 2P-Glycerol M+2 2P-Glycerol M+3 2-phosphoglycerate M+1 2-phosphoglycerate M+2 2-phosphoglycerate M+3 2-phosphoGlycertate (585,383) 3-hydroxybutyrate (275,233) 3-hydroxybutyrate M+1 3-hydroxybutyrate M+2 3-hydroxybutyrate M+3 3-hydroxybutyrate M+4 3-Hydroxy isobutyric (275,260) 3-Hydroxy isobutyric M+1 3-Hydroxy isobutyric M+2 3-Hydroxy isobutyric M+3 3-Hydroxy isobutyric M+4 3P-glycerol M+0 3P-glycerol M+1 3P-glycerol M+2 3P-glycerol M+3 3-phosphoglycerate (585,383) 3-phosphoglycerate M+1 3-phosphoglycerate M+2 3-phosphoglycerate M+3 Adenine 2TBDMS Adenine M+1 Adenine M+2 Adenine M+3 Adenine M+4 Adenine M+5 aketoglutarate (346,258) aketoglutarate m+1 aketoglutarate m+2 aketoglutarate m+3 aketoglutarate m+4 aketoglutarate m+5 Alanine (260,232) Alanine m+1 Alanine m+2 Alanine m+3 Aminoadipic 3TBDMS ? aminoadipic M+1 aminoadipic M+2 aminoadipic M+3 aminoadipic M+4 aminoadipic M+5 aminoadipic M+6 Asparagine (417,302) Asparagine M+1 Asparagine M+2 Asparagine M+3 Asparagine M+4 Asparagine M+5 Asparagine M+6 Asparagine M+7 Aspartic (418,390) Aspartic M+1 Aspartic M+2 Aspartic M+3 Aspartic M+4 Aspartic M+5 b-alanine M+0 b-alanine M+1 b-alanine M+2 b-alanine M+3 b-alanine M+4 Cis-aconitic (459,327) Cis-aconitic M +1 Cis-aconitic M+2 Cis-aconitic M+3 Cis-aconitic M+4 Cis-Aconitic M+5 Cis-aconitic M+6 Citric (459,431) Citric m+1 (460,432) Citric m+2 (461,433) Citric m+3 (462,434) Citric m+4 (463,435) Citric m+5 (464,436) Citric m+6 (465, 437) Creatinine (284,341) Creatinine M+1 Creatinine M+2 Creatinine M+3 Cysteine (406,378) Cysteine M+1 Cysteine M+2 Cysteine M+3 Cysteine M+4 Cytosine M+0 1TBDMS Cytosine M+0 2TBDMS Cytosine M+1 1TBDMS Cytosine M+1 2TBDMS Cytosine M+2 1TBDMS Cytosine M+2 2TBDMS Cytosine M+3 1TBDMS Cytosine M+3 2TBDMS Cytosine M+4 1TBDMS Cytosine M+4 2TBDMS DHAP 1/2 (484,452,383) DHAP 1/2 M+1 DHAP 1/2 M+2 DHAP 1/2 M+3 DHAP 2/2 (484,452,383) DHAP 2/2 M+1 DHAP 2/2 M+2 DHAP 2/2 M+3 Ethanolamine (232,144) EThanolamine M+1 Ethanolamine M+2 Fumaric (287,329) Fumaric M+1 Fumaric M+2 Fumaric M+3 Fumaric M+4 GABA M+0 GABA M+1 GABA M+2 GABA M+3 GABA M+4 Glucose 2 M Glucose 2 M+1 Glucose 2 M+2 Glucose 2 M+3 Glucose 2 M+4 Glucose 2 M+5 Glucose 2 M+6 Glucose 3 M+0 Glucose 3 M+1 Glucose 3 M+2 Glucose 3 M+3 Glucose 3 M+4 Glucose 3 M+5 Glucose 3 M+6 Glutamic (432,330) Glutamic m+1 Glutamic m+2 Glutamic m+3 Glutamic m+4 Glutamic m+5 Glutamic M+6 Glutamine (431,329) Glutamine M+1 Glutamine M+2 Glutamine M+3 Glutamine M+4 Glutamine M+5 Glutamine M+6 Glutamine M+7 Glyceraldehyde-3P (484,457,425) Glyceraldehyde-3P M+1 Glyceraldehyde-3P M+2 Glyceraldehyde-3P M+3 Glycerol M+0 Glycerol M+1 Glycerol M+2 Glycerol M+3 Glycine (246,218) Glycine m+1 Glycine m+2 Glycolic Acid (247,189) ? Glycolic M+1 Glycolic M+2 Histidine (440,338) Histidine M+1 Histidine M+2 Histidine M+3 Histidine M+4 Histidine M+5 Histidine M+6 Histidine M+7 Histidine M+8 Homocysteine (420,392) Homocysteine M+1 Homocysteine M+2 Homocysteine M+3 Homocysteine M+4 Hydroxyproline (416,388) Hydroxyproline M+1 Hydroxyproline M+2 Hydroxyproline M+3 Hydroxyproline M+4 Hydroxyproline M+5 Hydroxyproline M+6 Hypotaruine (280,158) Hypotaurine M+1 Hypotaurine M+2 Hypoxanthine M+0 Hypoxanthine M+1 Hypoxanthine M+2 Hypoxanthine M+3 Hypoxanthine M+4 Hypoxanthine M+5 Isocitric (459,431) Isocitric m+1 (460,432) Isocitric m+2 (461,433) Isocitric m+3 (462,434) Isocitric m+4 (463,435) Isocitric m+5 (464,436) Isocitric m+6 (465, 437) Isoleucine (302,274) Isoleucine M+1 Isoleucine M+2 Isoleucine M+3 Isoleucine M+4 Isoleucine M+5 Isoleucine M+6 Isoleucine M+7 Lactic (261,233) Lactic M+1 Lactic M+2 Lactic M+3 Leucine (302,274) Leucine M+1 Leucine M+2 Leucine M+3 Leucine M+4 Leucine M+5 Leucine M+6 Leucine M+7 Lysine (431,488) Lysine M+1 Lysine M+2 Lysine M+3 Lysine M+4 Lysine M+5 Lysine M+6 Lysine M+7 Lysine M+8 Malic (419,287) Malic M+1 Malic m+2 Malic m+3 Malic m+4 Methionine (320,292) Methionine M+1 Methionine M+2 Methionine M+3 Methionine M+4 Methionine M+5 Methionine M+6 Myristic-D27 ISTD Myristic M+0 (285,129,327) Myristic M+1 Myristic M+10 Myristic M+11 Myristic M+12 Myristic M+13 Myristic M+14 Myristic M+2 Myristic M+3 Myristic M+4 Myristic M+5 Myristic M+6 Myristic M+7 Myristic M+8 Myristic M+9 N-acetylAspartic (3TBDMS) M+0 N-acetylAspartic (3TBDMS) M+1 N-acetylAspartic (3TBDMS) M+2 N-acetylAspartic (3TBDMS) M+3 N-acetylAspartic (3TBDMS) M+4 N-acetylAspartic (3TBDMS) M+5 N-acetylAspartic (3TBDMS) M+6 n-acetyl aspartic acid M+0 n-acetyl aspartic acid M+1 n-acetyl aspartic acid M+2 n-acetyl aspartic acid M+3 n-acetyl aspartic acid M+4 n-acetyl aspartic acid M+5 n-acetyl aspartic acid M+6 Niacinamide (179, 136, 221) Niacinamide M+1 Niacinamide M+2 Niacinamide M+3 Niacinamide M+4 Niacinamide M+5 Niacinamide M+6 Oleic Acid M0 Oleic Acid M1 Oleic Acid M10 Oleic Acid M11 Oleic Acid M12 Oleic Acid M13 Oleic Acid M14 Oleic Acid M15 Oleic Acid M16 Oleic Acid M17 Oleic Acid M18 Oleic Acid M2 Oleic Acid M3 Oleic Acid M4 Oleic Acid M5 Oleic Acid M6 Oleic Acid M7 Oleic Acid M8 Oleic Acid M9 Oleic M+0 2 Oleic M+10 2 Oleic M+11 2 Oleic M+1 -2 Oleic M+12 2 Oleic M+13 2 Oleic M+14 2 Oleic M+15 2 Oleic M+16 2 Oleic M+17 2 Oleic M+18 2 Oleic M+2 2 Oleic M+3 2 Oleic M+4 2 Oleic M+5 2 Oleic M+6 2 Oleic M+7 2 Oleic M+8 2 Oleic M+9 2 Ornithine (474,417) Ornithine M+1 Ornithine M+2 Ornithine M+3 Ornithine M+4 Ornithine M+5 Ornithine M+6 Oxaloacetic (332,374) Oxaloacetic m+1 Oxaloacetic m+2 Oxaloacetic m+3 Oxaloacetic m+4 Palmitic M+0 Palmitic M+1 Palmitic M+10 Palmitic M+11 Palmitic M+12 Palmitic M+13 Palmitic M+14 Palmitic M+15 Palmitic M+16 Palmitic M+2 Palmitic M+3 Palmitic M+4 Palmitic M+5 Palmitic M+6 Palmitic M+7 Palmitic M+8 Palmitic M+9 Phenylalanine (336,308) Phenylalanine M+1 Phenylalanine M+10 Phenylalanine M+2 Phenylalanine M+3 Phenylalanine M+4 Phenylalanine M+5 Phenylalanine M+6 Phenylalanine M+7 Phenylalanine M+8 Phenylalanine M+9 Phosphoenolpyruvic (453,495) Phosphoenolpyruvic m+1 Phosphoenolpyruvic m+2 Phosphoenolpyruvic m+3 Phosphoserine (584,482) Phosphoserine M+1 Phosphoserine M+2 Phosphoserine M+3 Phosphoserine M+4 Proline (286,258) Proline M+1 Proline M+2 Proline M+3 Proline M+4 Proline M+5 Proline M+6 Propylene glycol 2TBDMS 247,189 ? Propylene glycol M+1 Propylene glycol M+2 Propylene glycol M+3 Pyroglutamic (300,272) Pyroglutamic M+1 Pyroglutamic M+2 Pyroglutamic M+3 Pyroglutamic M+4 Pyroglutamic M+5 Pyroglutamic M+6 Pyruvic (174,115) Pyruvic M+1 Pyruvic M+2 Pyruvic M+3 Serine (390,362) Serine m+1 Serine m+2 Serine m+3 Serine M+4 Stearic M+0 341,129,383 Stearic M+1 Stearic M+10 Stearic M+11 Stearic M+12 Stearic M+13 Stearic M+14 Stearic M+15 Stearic M+16 Stearic M+17 Stearic M+18 Stearic M+2 Stearic M+3 Stearic M+4 Stearic M+5 Stearic M+6 Stearic M+7 Stearic M+8 Stearic M+9 Succinic +1 Succinic +2 Succinic (289,331) Succinic +3 Succinic +4 Taurine Taurine M+1 Taurine M+2 Threonine (404,376) Threonine M+1 Threonine M+2 Threonine M+3 Threonine M+4 Threonine M+5 Thymine M+0 2 TBDMS Thymine M+1 2 TBDMS Thymine M+2 2 TBDMS Thymine M+3 2 TBDMS Thymine M+4 2 TBDMS Thymine M+5 2 TBDMS Tryptophan M+1 Tryptophan M+2 Tryptophan M+3 Tryptophan M+4 Tryptophan M+5 Tryptophan M+6 Typtophan 3TBDMS 489 531 244 Tyrosine (466,302) Tyrosine M+1 Tyrosine M+2 Tyrosine M+3 Tyrosine M+4 Tyrosine M+5 Uracil M+0 Uracil M+1 Uracil M+2 Uracil M+3 Uracil M+4 Urea (231, 273) Urea 3 M+1 Urea 3 M+2 Urea 3 M+3 Urea 3-TBDMS (?) Urea (M+1) Urea (M+2) Urea (M+3) Uric acid (576,395,511) Uric acid M+1 Uric Acid M+2 Uric Acid M+3 Uric Acid M+4 Valine (288) Valine M+1 Valine M+2 Valine M+3 Valine M+4 Valine M+5 Valine M+6 Xanthine 3TBDMS M+0 Xanthine 3TBDMS M+1 Xanthine 3TBDMS M+2 Xanthine 3TBDMS M+3 Xanthine 3TBDMS M+4 Xanthine 3TBDMS M+5 METABOLITES_END #END