#METABOLOMICS WORKBENCH Sid_lab_20230425_082546 DATATRACK_ID:3885 STUDY_ID:ST002586 ANALYSIS_ID:AN004258 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 BIN-67 cells ± SMARCA4 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 BIN-67 cells upon SMARCA4-restoration, leading to overall increased ST:STUDY_SUMMARY metabolic flux through glucose (lactate) and TCA cycle intermediates (citrate, ST:STUDY_SUMMARY fumarate, malate, aspartate) via pyruvate carboxylation.Conversely, the ST:STUDY_SUMMARY 13C5-glutamine SITA in BIN-67 cells revealed that SMARCA4-restoration decreased ST:STUDY_SUMMARY glutamine uptake and utilization via glutaminolysis to fuel the TCA cycle as ST:STUDY_SUMMARY indicated by reduced glutamine metabolites (glutamate, α-KG, m+5 metabolites) ST:STUDY_SUMMARY and TCA cycle intermediates (succinate, fumarate, malate, aspartate, m+4 ST:STUDY_SUMMARY 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 2023-04-25 #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 - 21_Ala_C13_Glutamine_1 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=21_ALA_C13_Q_1_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 22_Ala_C13_Glutamine_2 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=22_ALA_C13_Q_2_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 23_Ala_C13_Glutamine_3 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=23_ALA_C13_Q_3_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 24_Ala_C13_Glutamine_4 Treatment:Alanine 18h and C13 Glutamine 60min RAW_FILE_NAME=24_ALA_C13_Q_4_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 25_Ala_Glutamine Treatment:Alanine 18h and Glutamine 60min RAW_FILE_NAME=25_ALA_Q_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 1_C13_Glucose_1 Treatment:C13 Glucose 30min RAW_FILE_NAME=1_C13_GLUC_1_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 2_C13_Glucose_2 Treatment:C13 Glucose 30min RAW_FILE_NAME=2_C13_GLUC_2_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 3_C13_Glucose_3 Treatment:C13 Glucose 30min RAW_FILE_NAME=3_C13_GLUC_3_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 4_C13_Glucose_4 Treatment:C13 Glucose 30min RAW_FILE_NAME=4_C13_GLUC_4_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 11_C13_Glutamine_1 Treatment:C13 Glutamine 60min RAW_FILE_NAME=11_C13_Q_1_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 12_C13_Glutamine_2 Treatment:C13 Glutamine 60min RAW_FILE_NAME=12_C13_Q_2_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 13_C13_Glutamine_3 Treatment:C13 Glutamine 60min RAW_FILE_NAME=13_C13_Q_3_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 14_C13_Glutamine_4 Treatment:C13 Glutamine 60min RAW_FILE_NAME=14_C13_Q_4_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 5_Glucose Treatment:Glucose 30min RAW_FILE_NAME=5_GLUC_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 15_Glutamine Treatment:Glutamine 60min RAW_FILE_NAME=15_Q_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 6_A4_C13_Glucose_1 Treatment:SMACA4 repstration + C13 Glucose 30min RAW_FILE_NAME=6_A4_C13_GLUC_1_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 7_A4_C13_Glucose_2 Treatment:SMACA4 repstration + C13 Glucose 30min RAW_FILE_NAME=7_A4_C13_GLUC_2_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 8_A4_C13_Glucose_3 Treatment:SMACA4 repstration + C13 Glucose 30min RAW_FILE_NAME=8_A4_C13_GLUC_3_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 9_A4_C13_Glucose_4 Treatment:SMACA4 repstration + C13 Glucose 30min RAW_FILE_NAME=9_A4_C13_GLUC_4_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 16_A4_C13_Glutamine_1 Treatment:SMACA4 repstration + C13 Glutamine 60min RAW_FILE_NAME=16_A4_C13_Q_1_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 17_A4_C13_Glutamine_2 Treatment:SMACA4 repstration + C13 Glutamine 60min RAW_FILE_NAME=17_A4_C13_Q_2_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 18_A4_C13_Glutamine_3 Treatment:SMACA4 repstration + C13 Glutamine 60min RAW_FILE_NAME=18_A4_C13_Q_3_151221_01.mzXML SUBJECT_SAMPLE_FACTORS - 19_A4_C13_Glutamine_4 Treatment:SMACA4 repstration + C13 Glutamine 60min RAW_FILE_NAME=19_A4_C13_Q_4_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 10_A4_Glucose Treatment:SMACA4 repstration + Glucose 30min RAW_FILE_NAME=10_A4_GLUC_171221_01.mzXML SUBJECT_SAMPLE_FACTORS - 20_A4_Glutamine Treatment:SMACA4 repstration + Glutamine 60min RAW_FILE_NAME=20_A4_Q_171221_01.mzXML #COLLECTION CO:COLLECTION_SUMMARY BIN-67 with or without SMARCA4 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 BIN-67 with or without SMARCA4 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 21_Ala_C13_Glutamine_1 22_Ala_C13_Glutamine_2 23_Ala_C13_Glutamine_3 24_Ala_C13_Glutamine_4 25_Ala_Glutamine 1_C13_Glucose_1 2_C13_Glucose_2 3_C13_Glucose_3 4_C13_Glucose_4 11_C13_Glutamine_1 12_C13_Glutamine_2 13_C13_Glutamine_3 14_C13_Glutamine_4 5_Glucose 15_Glutamine 6_A4_C13_Glucose_1 7_A4_C13_Glucose_2 8_A4_C13_Glucose_3 9_A4_C13_Glucose_4 16_A4_C13_Glutamine_1 17_A4_C13_Glutamine_2 18_A4_C13_Glutamine_3 19_A4_C13_Glutamine_4 10_A4_Glucose 20_A4_Glutamine 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:SMACA4 repstration + C13 Glucose 30min Treatment:SMACA4 repstration + C13 Glucose 30min Treatment:SMACA4 repstration + C13 Glucose 30min Treatment:SMACA4 repstration + C13 Glucose 30min Treatment:SMACA4 repstration + C13 Glutamine 60min Treatment:SMACA4 repstration + C13 Glutamine 60min Treatment:SMACA4 repstration + C13 Glutamine 60min Treatment:SMACA4 repstration + C13 Glutamine 60min Treatment:SMACA4 repstration + Glucose 30min Treatment:SMACA4 repstration + Glutamine 60min 2-hydroxyglutaric (433_245) 1948.4825 1637.1375 400.5270 1357.4110 792.6740 4478.7545 5258.6275 8389.0895 14460.1925 5977.3565 5006.5735 6080.4990 4758.5380 11214.5270 6549.5915 6075.2485 12033.5525 7231.5350 12453.4140 14862.8130 8943.5730 14571.2000 11868.3790 14979.0510 9517.7050 2-hydroxyglutaric M+1 824.9975 682.0445 146.8005 663.3555 444.8870 1439.4850 1695.8250 3853.4045 5287.9025 2291.2840 1816.8860 2432.6275 1821.2765 3902.6920 2096.2460 2197.8060 4504.6900 2446.6750 4189.0695 5650.4025 3142.4955 5161.9710 4589.4780 5142.5505 3823.8935 2-hydroxyglutaric M+2 285.4635 314.5540 308.8340 104.2385 807.2825 941.2345 1951.6460 2763.7770 1073.0100 723.0490 941.6690 783.5490 1916.9590 1116.0105 996.1170 2794.5980 1281.5130 2547.5400 2637.8610 1447.3770 2836.9945 2434.5470 2610.6430 1568.3900 2-hydroxyglutaric M+3 97.4225 89.5660 40.6875 178.8685 41.7197 208.7385 170.8611 269.7485 533.0995 294.0855 302.2425 361.5860 441.5940 304.5150 222.7485 165.7605 628.9320 271.2295 558.8655 1119.0045 497.4740 550.6665 775.9420 628.8555 233.7735 2-Hydroxyglutaric M+4 77.1960 123.4455 212.3735 87.6295 278.3880 162.5680 228.3105 89.8995 2-hydroxyglutaric M+5 313.0435 291.4635 272.2480 1324.8830 920.0400 1569.9720 927.0845 2334.3315 793.1640 1375.6805 1161.8995 2P-Glycerol M+0 7768.6370 26694.1850 18334.5680 40362.9295 30463.1335 737.3810 1664.6920 1692.3260 1073.7580 7422.8305 4762.4785 8064.2230 3344.5735 8654.8190 8851.7875 1638.4845 3529.0140 3086.3735 3961.8165 9976.1035 4988.9495 9296.3990 12427.3288 10274.1280 10831.7040 2P-Glycerol M+1 3433.4565 13015.4695 8429.4630 19412.4435 13393.5625 262.7605 582.9975 912.6930 604.1840 3378.7805 2681.4965 3259.4525 1610.6365 4113.3400 4213.3400 704.5175 1793.9860 1422.5165 2207.5640 4423.2510 2038.6545 4466.8125 5753.3830 4543.8255 5304.1210 2P-Glycerol M+2 1902.5680 7166.1465 4953.4530 9515.7595 7599.6480 113.0165 301.4855 492.1450 311.0890 1816.2205 1468.0660 1855.0340 869.5715 2433.1575 2386.7385 407.7755 922.8405 619.6995 947.8305 2295.0190 1419.7880 2192.5830 2901.0740 2627.3880 2986.5790 2P-Glycerol M+3 579.8255 2288.1210 1071.7385 2861.7475 2245.1285 2606.3710 6099.5225 9041.9395 6598.8840 504.0520 391.4520 574.5580 145.8240 607.9390 449.5500 2245.4895 4590.9825 2998.2400 5429.6825 671.8805 298.0255 660.0490 808.0110 716.8350 626.0115 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 8766.0515 36551.1745 22235.9195 54562.6885 38512.0420 737.0400 1411.0485 1992.6180 1646.7795 9704.8880 6692.6550 11279.7535 3784.3510 12101.8960 17809.7885 2211.1460 5053.1585 4729.3260 5167.4785 13457.6810 8651.0075 13993.7070 17009.2475 18087.3200 14024.4995 3P-glycerol M+1 4258.2035 16142.0935 10806.5400 25434.8625 17577.6970 221.1450 747.2985 987.1645 510.7185 4284.7010 3297.8250 5525.6460 1964.4530 5086.8940 8397.1810 1125.7405 2211.2485 2161.3685 2227.9000 6032.0710 4169.2300 6084.8535 8033.0340 8228.5775 6490.3845 3P-glycerol M+2 2188.4210 9205.3660 5654.3090 13065.9925 9763.9465 215.7095 461.9050 727.6960 461.0700 2200.8880 1633.1010 2425.6750 1024.7650 2558.7075 4585.2195 702.2120 1273.4535 1134.4760 1338.1875 3192.7150 2051.9735 3349.8945 4193.0670 3848.8665 3504.2065 3P-glycerol M+3 596.6635 2736.4670 1859.7575 4056.7610 3080.6505 3869.0395 8436.0290 9885.6410 8158.2920 567.9330 313.9310 822.2410 279.7520 774.2400 1266.9780 3595.1355 8408.8215 6111.3165 7395.1640 917.2530 499.2170 1007.2145 1340.1595 1034.1300 1146.6815 3-phosphoglycerate (585_383) 5842.3860 4344.5620 2953.8360 8275.2580 2723.8655 2092.2305 2574.8820 1950.8450 1993.6320 1454.8115 857.9830 106.7640 1452.1020 3229.9365 1863.3615 3134.0315 1268.1245 3298.9770 3-phosphoglycerate M+1 2572.3400 1723.5845 1507.9060 4201.1495 1359.0870 88.9330 763.8520 1018.9670 833.6300 1004.3625 522.1690 316.9055 572.6195 1539.0380 925.5990 1526.9010 565.7170 922.3725 3-phosphoglycerate M+2 1410.7450 870.9140 732.6685 2244.0235 660.9105 426.2350 623.1565 430.5205 365.0350 373.9515 150.0555 300.0685 930.1415 207.7430 949.7405 279.4075 610.8055 3-phosphoglycerate M+3 320.1980 128.2470 169.0360 410.6355 44.3936 1757.5340 2125.6875 1786.5980 830.9400 40.8072 42.3800 68.0295 554.6185 618.9185 1345.3010 606.0990 161.1745 69.3875 113.0315 Adenine 2TBDMS 2460.1025 3854.2585 3396.7855 3816.5755 3573.7425 2062.6340 3122.9605 2508.5530 2190.9094 2178.0535 3370.8935 1770.7900 1575.0385 1272.9365 2495.8755 3866.9395 5979.9865 4136.5325 4317.0310 6234.0185 17021.5320 4155.9390 4008.7010 5077.2190 4735.5710 Adenine M+1 579.7685 911.1200 1172.0445 1167.5950 1267.3520 606.4480 662.9465 795.3275 628.0445 125134.3577 231355.6145 57738.7306 620.0348 544.8420 847.8390 1086.9645 1683.9275 1053.7740 997.2935 1744.2840 4407.9665 25713.8835 1040.9128 1156.0400 951.9410 Adenine M+2 88.6190 267.7855 300.0000 319.1330 267.6790 228.9370 225.7095 231.4875 208.3720 381.8840 701.0880 466.8980 515.2290 535.9045 1501.8680 343.1620 438.3575 292.4590 511.2790 Adenine M+3 750.6795 122.1615 204.8425 438.0695 1453.7945 1441.1175 536.4355 76.5590 222.8100 260.7940 224.7190 248.4965 Adenine M+4 Adenine M+5 662.9055 1249.0075 982.3413 3665.7703 2825.4886 911.9355 3651.7876 1028.8915 aketoglutarate (346_258) 12778.0920 6286.1960 2873.6980 4166.2695 7985.8230 5023.1305 10936.0980 18400.9825 26565.0080 10497.9637 2916.4302 10295.1883 9415.4564 29603.7040 7449.3000 24943.6430 43202.4160 22981.8120 43699.0135 51883.5540 19032.6313 63175.3564 39425.9197 56735.8565 26637.2155 aketoglutarate m+1 3477.3500 1976.5860 859.1310 1570.4280 1901.8965 1200.5970 3162.3940 4683.0925 7169.8975 3172.1510 899.3793 3143.4087 2487.4024 8040.7065 1967.1680 7129.4530 10890.2350 5689.1900 11164.6675 14523.2490 5698.3635 16935.1165 10951.7000 14855.0505 7203.2925 aketoglutarate m+2 1822.4395 1359.3610 283.7835 620.8040 789.1745 1157.1405 2657.7045 4160.7735 6853.5365 2284.0450 600.8430 2166.8930 1545.4530 2980.3775 687.9810 5262.8595 10499.2625 4790.5275 8239.0285 7254.4825 2601.2590 8018.2280 5489.6700 6358.5725 3042.1335 aketoglutarate m+3 2106.6845 1596.2570 783.7210 1161.6295 126.7090 557.5230 678.8800 1247.2385 3170.1090 706.6285 3478.9530 2407.8355 462.8135 74.5985 1228.4425 2516.3755 789.2685 2090.4790 5391.8775 1784.4855 5725.7825 3139.2175 848.3250 436.4210 aketoglutarate m+4 542.6960 315.5590 190.9355 288.2205 192.4955 671.8360 1245.4190 404.9030 1296.0925 1312.6315 89.9190 232.5445 353.3270 1008.9205 142.5690 611.2200 2214.4465 962.2320 2396.0600 1253.3745 100.9865 aketoglutarate m+5 5085.8900 4072.4410 1804.3320 2725.1900 88.2740 17907.1805 4953.5855 19381.7410 15041.6900 80.4555 25646.8615 8949.9135 24055.0170 16227.0395 Alanine (260_232) 19641601.3100 20003981.2700 18671823.8100 17865939.0100 14758861.3900 12256.6235 13128.8500 41139.5025 32109.2355 38679.8225 32275.4235 79984.1215 25941.9380 24000.4730 15413.9080 21054.6780 24923.1095 27814.2680 36312.4925 57580.4585 36500.3025 47567.6185 64519.1990 53103.6080 40595.6500 Alanine m+1 4466773.0460 4594030.4220 4249205.3700 4068057.6570 3434263.0050 2524.7145 2996.3535 9929.3440 7029.8585 7990.5270 7595.8105 18910.5520 6779.7050 5094.5795 3610.7440 5091.1735 6447.4030 6164.6940 8418.0680 13060.1565 8022.3385 11230.1325 14789.3930 12287.5605 10218.8290 Alanine m+2 1839591.5840 1908344.9730 1747846.5810 2121975.3850 1428989.2010 1362.1115 1425.7485 4138.5235 3440.1585 3772.7425 3424.0060 7771.3985 2934.5935 2162.5850 1722.0010 2506.2970 2841.2930 2366.1175 3803.8780 5510.3800 3404.4120 4962.1545 5784.9165 5214.6980 3982.9380 Alanine m+3 277922.5688 289998.2281 262163.9808 253690.5537 210435.1965 4999.9765 5256.0290 8710.6810 8404.1850 1071.4390 938.1955 1815.7995 881.4960 342.6090 188.8925 8987.3620 14415.3920 14317.2665 15999.3820 1425.6330 1067.0975 1144.1235 1384.6020 736.4950 619.2495 Aminoadipic 3TBDMS ? 432.6630 91.4655 124.9920 66.4020 198.7540 1400.7070 1706.1115 2318.1955 2430.5720 1712.2785 1427.7825 1483.0100 930.2035 2452.2125 1585.0205 648.6755 1721.7580 1158.3475 1878.4110 1567.8170 1044.4005 1712.2395 1682.5960 2203.5400 1205.5705 aminoadipic M+1 187.3940 103.2635 48.0647 39.1324 375.0435 549.2470 1084.1875 925.1355 631.5780 515.5025 641.1425 409.4770 1249.6355 743.2180 574.1325 614.4220 418.7175 725.2485 935.7685 420.4325 710.1635 735.2150 900.3405 409.4475 aminoadipic M+2 71.3345 128.3080 264.7895 345.9240 384.3250 201.8620 133.2165 160.7970 95.1020 425.7850 221.7535 275.1905 191.2195 253.0555 139.7615 207.7720 300.5740 268.2725 187.3595 aminoadipic M+3 83.0025 aminoadipic M+4 aminoadipic M+5 aminoadipic M+6 Asparagine (417_302) 12271.1230 16001.0880 12642.8935 16755.5145 771471.6900 527708.4185 520668.4315 451929.5010 271192.5235 548475.0881 875860.9532 467256.5775 443487.9930 406568.4600 374040.7890 65691.3220 104872.3625 140583.3715 96895.2650 104875.1245 177074.6020 137002.8450 204978.5210 166959.1655 334700.1020 Asparagine M+1 4516.3000 6396.8560 4278.9455 6319.5110 280407.5125 190889.1030 189539.0850 156104.7710 98258.8795 197047.8845 313362.1444 168816.9292 159444.3475 143168.7390 136009.2840 24468.3040 38598.7475 50441.5995 35226.8595 38834.5915 62200.3270 47185.9535 74471.6685 58595.2670 118252.0900 Asparagine M+2 2462.5570 2816.0805 2483.1400 3015.3255 125841.4910 87815.8160 87781.6165 76147.9860 43549.7195 90116.9235 146124.8280 80050.5800 76251.4220 69412.9540 61217.9335 11589.4575 17485.5935 22792.5765 16397.9000 18406.6920 28492.5230 22923.2405 35097.3790 28220.6300 53888.9610 Asparagine M+3 667.8040 628.3780 460.8890 1913.9945 28757.2750 20761.7785 20556.3030 17271.2555 10574.8785 21640.8925 34731.6260 19401.9995 17766.4695 15729.6110 14363.6560 2746.4360 4370.2325 5809.3070 4338.8225 4098.3970 7286.6655 5551.2680 7355.1255 6408.1895 12656.4395 Asparagine M+4 94.7875 165.9340 6797.8695 4395.5630 4772.2965 4324.4945 2624.6160 6955.6350 10970.7585 5963.8485 5083.7190 3715.1175 3404.8035 583.1705 992.8810 1353.9260 992.2660 1081.0115 1604.9670 1358.2150 1659.4215 1280.5115 2404.9080 Asparagine M+5 944.1175 803.1075 636.0945 723.5925 432.9020 1341.7720 2107.6710 1225.1845 1079.6760 467.4800 633.3995 142.0700 234.8105 119.1330 345.2930 192.8325 579.0570 Asparagine M+6 69.6570 163.4750 238.0715 568.5885 283.3450 177.7870 87.9802 100.3040 90.8770 114.6915 Asparagine M+7 Aspartic (418_390) 109621.2835 27847.2355 14735.9005 32445.5695 153268.8265 1531522.2360 1720955.0900 1777043.3370 1720781.5030 1318250.3860 1450408.2500 1429684.9450 1222856.0710 1990754.3040 2313729.5160 674774.0415 1648482.5660 1812951.5320 1561459.2190 1398989.6450 1534438.6080 1761890.7670 1699006.3120 2189312.6220 2041605.0190 Aspartic M+1 41602.6950 10503.9235 6254.5360 13124.5910 56405.2105 556128.9720 612425.1600 646566.3850 617983.4440 489626.7035 536343.8230 544993.7125 460165.9915 707514.8580 832148.3740 240460.6600 591970.2735 654181.3210 568344.4615 512138.5490 561751.2290 637668.0730 615587.7175 784213.2860 731757.0790 Aspartic M+2 27855.2980 7351.2640 4129.0845 8527.4840 26174.6380 351349.4715 387943.9965 406074.6090 418600.9540 389681.0260 421290.9510 454889.7805 357973.6905 329545.9330 385605.4835 142683.6090 386156.4500 392998.4225 323740.1490 317302.0545 320602.6290 361820.6110 345110.0110 362412.4210 339760.2335 Aspartic M+3 8764.1155 2113.7410 1205.1360 2767.5370 5596.2075 101000.1190 112217.4175 115922.2755 126380.4090 183218.7910 195656.2365 227454.4230 170831.4730 76815.0870 93096.6730 43896.4085 124339.3005 119546.2160 98370.3220 121044.2320 114551.8905 126469.4430 118835.2765 87433.9885 83541.7030 AsparticM+4 28233.3060 7267.4795 4321.9535 8972.1495 1808.7840 32887.3240 38947.2905 36629.9405 43578.9775 1126100.9890 1196215.9760 1394230.0820 1008272.5830 18747.5035 23104.0405 14072.2070 39851.7350 38273.7005 30284.1535 520440.1230 473496.1215 499691.7200 463104.0865 20631.3175 20609.2340 Aspartic M+5 8840.0440 2467.4165 1433.3765 3317.3475 319.2155 6899.7760 9304.6095 8012.6200 9639.0585 353733.9720 376356.3220 432733.7620 318417.8595 3677.5715 4676.6940 3134.2035 10219.7260 8767.1755 7252.6280 162254.1650 144814.1955 155315.7145 144139.0550 3336.5480 3380.5150 b-alanine M+0 3520.5200 4147.3180 2240.4680 3572.3730 1549.7245 10956.6050 12293.5195 24192.4595 22959.8120 16907.0130 13094.4390 17633.3035 11823.7400 24833.3015 16075.6835 11894.2965 24683.3630 18693.5415 24491.7865 25408.4120 18084.4750 25416.7170 24741.7925 28023.5885 21720.1560 b-alanine M+1 974.1180 954.3785 565.0080 1025.5010 476.7555 3014.6335 2833.0970 5428.5625 5575.2900 3741.5635 3108.1900 4487.0480 2083.7505 5097.4990 3581.2195 2532.8775 5973.3515 4129.7335 5832.9570 6418.5835 4097.9340 6245.1185 5592.4965 6800.9235 5200.7005 b-alanine M+2 363.0680 465.9770 144.6065 288.2045 203.2270 905.8155 1196.1060 2531.1355 2178.4810 1483.6955 1459.5460 1444.9470 1035.0215 2290.0000 1279.1960 1149.3505 1934.2390 1391.6110 2035.0050 2737.2530 1971.4675 2520.3280 2308.3045 3008.6150 2211.5035 b-alanine M+3 46.8720 258.7861 221.8055 468.6330 153.8832 198.8542 103.6303 248.1225 55.1492 397.0715 230.5535 125.8447 335.1330 110.0880 220.7460 394.6015 240.0440 447.0372 409.5682 527.7860 315.3410 b-alanine M+4 809.3405 629.8370 1087.4940 606.5995 785.1875 769.8965 641.3825 546.9065 901.4940 1018.3905 827.4910 1188.6715 762.6980 636.9115 2321.7535 1015.7240 716.6045 1010.5020 732.5420 79.4220 794.6170 631.7915 842.5760 747.7175 599.1465 Cis-aconitic (459_327) 1562.5050 653.9595 256.6215 877.9630 1231.2350 581.8570 485.5430 737.2940 1578.8835 2420.3450 1645.9470 2185.1510 1527.0795 5326.4845 5469.1190 1082.4110 2305.8150 1529.9975 2668.2750 5808.7170 3547.5185 5874.3415 6026.3130 7464.6005 5595.9355 Cis-aconitic M +1 631.4300 581.0165 119.1330 382.5560 452.7205 238.0300 199.2970 364.0910 690.6135 854.4995 601.8690 1132.5160 623.9290 2348.8485 2012.8390 403.5485 720.0590 663.8575 909.7255 1821.4710 1839.7105 2474.7935 2453.1470 2663.5780 2003.4320 Cis-aconitic M+2 375.1465 137.1075 74.5990 218.5190 305.2435 1009.5655 1656.6820 2170.7265 3649.4960 741.3050 407.9370 875.5585 531.4410 756.9475 946.1650 1918.5130 4983.7935 3367.6755 4289.3545 1730.2235 842.3785 1216.6620 1703.8925 1611.9010 895.5340 Cis-aconitic M+3 34.8820 59.5227 163.4660 467.3665 735.3740 1146.7135 636.3725 42.9242 588.8280 300.6765 115.6570 348.7815 825.4665 1742.5255 938.6845 1200.8175 723.6680 305.4365 537.7765 406.3060 255.4085 93.7440 Cis-aconitic M+4 275.4655 266.0825 85.6065 271.5625 70.6910 222.7285 540.5990 664.7295 1772.9325 999.3925 2147.9850 971.4980 36.6981 496.3220 1025.5595 698.7930 877.4940 1592.0615 742.3290 1387.3415 1644.9550 33.5265 Cis-Aconitic M+5 124.4485 137.7685 168.3725 827.4925 645.8635 971.1905 545.8690 136.7835 313.6295 263.3895 349.8785 852.4530 360.9415 690.6005 569.5665 Cis-aconitic M+6 280.0900 294.7780 661.1685 165.1070 100.6790 421.3900 117.1800 648.6585 173.5675 Citric (459_431) 101581.3335 33601.4480 13983.7150 44273.2340 69552.9130 36416.0725 52992.5450 97816.8270 197960.3020 245545.5293 169226.0495 324733.5695 162071.2295 719535.9250 360633.2060 97900.0960 287133.1140 139349.3370 275810.4100 917559.0065 534364.5785 1176327.9480 1018534.8390 1171467.3550 863719.2268 Citric m+1 (460_432) 42721.2680 15894.3885 6083.9110 20743.1085 27268.7030 14749.5020 21628.7490 39130.3805 86053.1405 101009.0800 71156.0160 137724.8745 65520.3965 270708.9700 130826.5845 41294.2330 118770.7990 55741.4950 110582.3840 357585.8225 211162.0230 455405.4890 396482.4365 446171.3370 320671.8510 Citric m+2 (461_433) 30982.2260 11902.2005 4903.8325 16588.0250 13137.5615 83128.5920 136923.8985 238244.3600 514971.5985 95713.2340 65484.5130 139919.5625 61053.5030 130740.7280 61141.5775 224785.9700 686621.0690 318309.0260 605995.4215 252982.8470 136832.3460 292823.2250 252209.9770 210886.0335 154170.4840 Citric m+3 (462_434) 11949.7395 4863.0240 2296.0180 7611.6075 3112.2295 29988.8275 47702.7460 84368.9635 181370.8010 54550.5475 36124.9990 83677.5040 32993.2480 32171.4820 16447.9085 78006.5945 244474.6215 110086.9990 209355.9935 113400.3350 58040.4470 115948.1830 96992.3125 54881.4980 40459.1130 Citric m+4 (463_435) 27961.6620 13695.2400 5762.4885 17931.3680 978.0585 18579.5680 33413.5625 56036.0230 133221.3600 221439.1870 142438.7190 323912.0545 135689.3390 8859.2555 4412.6925 47974.5375 168175.3720 69726.2770 125426.6330 285195.8745 146820.9685 275816.1780 240349.9770 14379.2135 10841.8685 Citric m+5 (464_436) 11551.5365 5916.6570 2432.9485 8149.2280 201.0265 5836.8740 10345.1370 17224.8330 42124.5345 102734.9650 67853.5045 157016.1110 65725.0745 1696.6635 619.9680 16632.1810 59227.2210 23896.0850 44382.8840 162308.0975 80219.7735 151614.0645 132259.9475 2847.5130 1706.1760 Citric m+6 (465_ 437) 5183.2340 2537.9830 1131.7605 3043.7560 2204.4085 3400.4310 6058.1030 15263.1735 58060.4355 38150.5865 89677.5885 36185.1380 542.1665 260.9865 5538.0940 21574.2860 7800.4170 14378.4340 79947.0535 36990.7835 73697.6755 62068.6775 910.1215 422.7010 Creatinine (284_341) 48850.5967 1532.0750 2878.3914 570.5425 35297.1567 105856.6639 5511.2663 2001.3675 Creatinine M+1 14507.9525 3044.0559 7930.8784 25779.2802 Creatinine M+2 5883.2676 4148.1490 9884.1224 Creatinine M+3 1507.1620 749.5325 1102.0935 1970.9365 1711.4155 2773.8750 1178.2585 3186.7920 2473.0473 729.2680 959.8620 1841.7890 2180.5207 3086.3631 2289.0530 505.5560 970.8176 674.8345 1029.1140 1641.2985 729.4650 1048.4620 862.0935 1125.6520 1322.0795 Cysteine (406_378) 42153.9505 87294.1120 21823.7090 23794.5380 128652.9070 67472.7035 103184.1685 175419.6110 140981.5410 242421.0865 114574.7225 461277.2465 178077.7455 141078.0295 65010.7095 22830.1215 57275.6595 17397.7920 38183.7130 62816.9800 10637.6420 42632.8325 22153.7320 52565.2230 18042.9225 Cysteine M+1 16386.1850 29957.2035 7325.1370 8335.6220 44912.4210 24276.6475 36324.9940 61006.6005 47957.1085 80669.4860 40661.1660 155339.2385 60760.4410 48727.2785 23572.9085 8424.6505 19770.0770 7040.1455 13887.6865 21850.0635 4197.6110 15526.3065 7588.5170 19019.1905 6829.9735 Cysteine M+2 8102.9880 17275.8535 3975.6660 5250.3865 26050.5395 13288.2330 20894.7800 34800.5100 27981.6720 47760.8695 22905.5160 87341.9060 36872.4915 26898.4320 13404.5810 4935.5225 11318.9665 3586.6020 7930.9240 12660.8165 2563.4790 9139.7245 4412.9350 10690.6805 3685.6475 Cysteine M+3 2492.6980 5087.7765 1230.3130 1387.2610 6719.5170 3738.5845 5359.4445 8768.6270 7482.4395 13110.5185 7078.4500 23639.9330 9403.7420 6738.1525 3594.0495 1391.2390 3480.0880 961.6475 2207.1730 3401.6930 540.5405 2273.3365 1270.4260 2631.4375 1101.8765 Cysteine M+4 653.7815 1449.7260 361.4920 316.9010 1922.5335 926.2930 1550.8080 2692.5650 2273.0175 3853.1205 1683.8190 6553.3090 3051.2765 1943.1245 965.6695 174.6075 872.6640 199.8570 606.6445 1136.1145 532.3710 384.9555 856.4510 243.9850 Cytosine M+0 1TBDMS 554.4820 837.0150 76.5505 459.2785 2493.9905 1621.5090 1544.3145 3077.5645 4224.3465 4879.7285 3763.3120 4164.8800 2101.2820 4574.5135 7377.1975 325.7130 961.9580 561.1435 874.3690 875.0940 2168.0550 1051.5095 879.2185 1181.2790 748.4885 Cytosine M+0 2TBDMS 2650.2990 3623.1965 3365.1610 4469.3175 4520.6985 2326.8265 3261.9475 2887.4970 3180.4690 3339.5630 5118.8230 3455.3394 2640.6520 2913.8085 3511.8305 1915.8195 3618.4615 3421.5990 2957.3410 4660.3015 8759.4160 4180.3670 4296.0350 3445.5535 4861.9740 Cytosine M+1 1TBDMS 76.2215 508.4040 180.7280 360.2115 1907.8300 1032.6470 1140.2705 2891.5590 3439.8830 3721.6940 2486.4660 3507.9510 2247.1820 3431.3420 5278.8730 347.5310 851.9050 470.9100 732.9050 887.3350 561.9735 745.0595 689.3305 1121.8850 510.6095 Cytosine M+1 2TBDMS 964.3600 901.3795 860.8260 1058.1165 1195.0163 573.9040 838.8526 597.2874 1234.0660 904.7520 1457.4893 866.3811 860.4190 1012.7970 1303.7762 750.8035 1079.7290 949.6510 988.1850 1313.7935 2753.9055 1185.1315 1465.2960 1111.3709 2058.3295 Cytosine M+2 1TBDMS 13223.9465 19317.5510 5806.4220 16585.1605 88897.2595 47498.4045 63714.4940 140119.6865 175351.7215 183721.7975 137275.1900 169410.1690 87046.5180 216184.8090 308027.3455 13439.6920 35078.6895 19383.0495 29477.2760 37225.2595 20085.6325 32310.2520 28666.8515 40583.1110 32174.9355 Cytosine M+2 2TBDMS Cytosine M+3 1TBDMS 3631.4510 5349.4745 1794.7840 4894.8580 24127.6620 14439.3206 17203.5640 37877.3470 47057.6770 48401.3640 36067.0125 45073.6450 23559.6435 56854.2565 81287.8898 3405.3770 9257.7580 5804.1520 7753.3240 10157.1680 4825.6160 8744.0665 7594.7400 11663.9195 8411.8015 Cytosine M+3 2TBDMS Cytosine M+4 1TBDMS 4589.1260 6636.1705 2284.7170 5839.5175 27748.2805 15901.9335 20024.4190 40023.5160 48897.4920 53161.7625 38722.1880 48763.2235 26761.4495 60233.8390 83273.6395 4574.9150 11350.0380 7756.7705 9487.2085 11914.4310 7103.3405 10537.2915 9586.8955 13273.8365 9794.4955 Cytosine M+4 2TBDMS 450.9115 1593.2345 1287.7115 1255.5280 6815.6495 3973.8535 2128.9160 2852.0445 6642.3055 2914.7705 8735.2175 2226.5465 2329.3758 50892.6545 4312.6015 4675.6715 10334.9455 3333.9670 3015.9710 5764.2895 3206.8560 3295.6945 8211.8195 3173.7615 DHAP 1/2 (484_452_383) 95585.3400 196929.8465 48099.5940 130153.0875 36550.0185 282.2690 1045.1820 1838.1425 1933.7005 31612.8790 17053.3805 51542.5120 23229.4570 76448.3960 110345.3015 1739.4765 2990.3600 881.1625 2568.4025 50693.0015 5489.8360 57054.6065 28942.1120 70379.4895 17438.3980 DHAP 1/2 M+1 33853.7945 68904.4190 17795.1230 44770.2615 13135.7190 109.4705 555.6350 735.4695 876.9510 10826.4665 6280.6680 17502.9800 7801.4170 26934.7240 39112.6560 495.3145 1117.2405 138.1545 845.2165 18067.8935 1713.1220 19943.9340 10432.0470 26714.2670 6007.9925 DHAP 1/2 M+2 15922.1815 33475.5745 8786.5690 20447.7170 6276.6635 83.7145 451.0875 1128.0790 1424.0640 5584.9510 2620.9040 8761.7960 4296.7240 13054.2040 19688.0535 514.5835 1248.5625 129.4220 973.6300 8801.1470 915.4160 9932.6245 4499.4575 11806.7680 2960.3370 DHAP 1/2 M+3 4162.9130 8175.7215 2144.4570 4806.8025 1505.7185 12456.1295 34964.6275 68374.2575 90758.6340 1587.9130 709.4900 2025.4205 880.6215 2952.6290 4740.9075 26240.8945 58171.0395 17640.3530 56622.3505 2311.7315 173.5555 2050.9230 1151.8850 2980.0345 621.7360 DHAP 2/2 (484_452_383) 60496.7585 118133.8765 34710.3185 83889.8745 24783.6520 142.0115 589.6075 1244.9075 1158.0820 22297.1980 9868.7360 36239.5930 14156.4900 45075.3315 79900.7805 905.7165 2236.4540 470.8580 2052.8990 35734.8575 3621.2980 39511.2425 19789.4760 52985.1815 11648.6645 DHAP 2/2 M+1 21231.8375 42265.7105 12082.9220 29256.2460 9061.9725 85.0190 286.2245 462.1285 428.0385 8127.1525 3715.4115 13192.5035 5161.3335 15993.5815 28606.5110 413.3640 557.0555 232.2025 609.8775 12934.5910 1023.8500 13656.2715 6866.6080 18071.0520 4268.9815 DHAP 2/2 M+2 10203.7725 19068.6725 6162.9120 13894.4100 4356.7090 37.5740 235.8680 454.1365 728.0630 3998.0370 1531.7680 6278.1990 2259.6515 8071.7740 13914.0600 277.4910 731.1450 81.8260 577.3395 6485.5055 533.7240 6511.1505 3329.0070 8446.7980 2239.0190 DHAP 2/2 M+3 2632.3575 4596.8755 1542.0480 3201.1535 1031.0635 7735.1630 23591.0470 49841.9890 60799.4675 747.2175 239.3290 1520.9035 607.3870 2007.5620 3455.0290 20099.9435 40960.8125 11887.6505 42435.5450 1507.6360 95.3715 1368.4155 736.3990 2295.2445 513.4180 Ethanolamine (232_144) 1673.9625 3070.4895 2221.9020 4743.3220 2026.1440 666.7365 1298.9900 1179.1550 1264.0940 1173.7130 1301.6120 1188.0270 931.4965 1104.3050 2585.5970 2784.6290 5170.1670 3308.8110 3800.7950 5535.2415 3556.1175 4821.4425 4815.0370 5075.4180 3795.1955 EThanolamine M+1 135.8135 249.1265 298.9710 473.8505 131.1765 61.9400 116.5290 77.7945 38.4090 87.8850 196.3370 357.9055 255.6145 507.8475 483.2490 241.3345 313.0565 332.5170 372.4165 252.0720 Ethanolamine M+2 429.2440 699.4840 641.6260 826.8025 402.9400 157.3420 171.6045 288.4485 336.6475 383.7570 193.7755 145.2445 636.6210 497.3335 1180.1605 687.6125 999.2885 1219.3090 635.7250 1029.6355 1105.4655 866.9490 782.6385 Fumaric (287_329) 25438.7685 21952.0905 10530.7290 23276.7090 23932.6835 61497.4855 75381.9523 114780.0543 189149.6780 89712.6898 63157.3840 94508.1430 59110.0345 193042.9086 146025.2529 71021.0496 146542.4040 91993.2110 143334.5417 193513.6010 117305.9068 200917.0095 173647.2170 183648.7820 140167.2418 Fumaric M+1 6927.8495 5887.6480 2643.1670 6443.7030 6175.0440 15886.7870 18723.2025 29460.3640 46707.4475 23110.9145 18059.0140 24995.9920 15850.4940 46899.9335 36574.8805 17210.8050 37738.0265 21895.8930 37191.9720 51162.7595 30302.4195 51234.1300 43616.5570 46311.9670 33030.4655 Fumaric M+2 3933.1605 2936.3385 1413.1890 3538.4150 2473.1400 8958.8750 12887.1665 18814.7575 34154.7805 18359.1690 13888.5700 23462.2025 13148.2075 20361.8690 15152.7355 10238.5945 25929.9895 13708.4335 21649.8100 32562.6510 17064.8860 28913.3150 24470.1465 18100.9150 14416.7910 Fumaric M+3 914.8445 555.5320 281.6125 885.1835 325.5750 2440.3010 2549.3720 4131.3815 8006.6205 8438.2045 5753.4580 11398.8080 5632.9380 3121.3025 2584.2740 2375.3780 6922.9635 3535.1490 6005.6215 11385.6420 5342.3800 9023.0845 7598.9615 3278.9965 2037.4010 Fumaric M+4 4490.9330 2144.1045 1059.5575 2773.3105 120.8640 251.1770 934.7110 1010.6555 2100.8430 62866.4830 44576.7110 77475.1845 40791.5925 586.0945 250.8370 699.2280 2029.8335 837.9520 1552.1245 65288.9405 29651.7670 52604.4335 42663.1835 614.4465 477.4880 GABA M+0 35453.3020 53311.3940 25904.0340 58409.6910 21122.3445 41356.4785 48700.8315 74456.8475 104385.5575 67038.9675 58373.2080 78481.1195 46301.4695 107193.3090 74629.1545 47328.9900 102027.4890 64409.0255 97647.4083 100646.8195 66481.6510 97031.9495 85662.0375 109329.1275 73270.5920 GABA M+1 8111.1160 13556.3110 6500.7975 14021.2730 5506.6110 9970.9670 11789.7255 17813.2455 26411.5890 15973.9895 12550.1985 19482.6120 11000.7090 26201.9960 18685.7295 10656.1875 22644.8315 15164.0570 24425.2435 23513.1005 16101.5020 23307.3185 21760.2765 26778.8255 18535.7415 GABA M+2 3194.2455 5063.7695 2521.1325 5693.7710 1876.2085 4057.6045 5089.5605 7310.2645 10170.8590 6281.4350 5014.0085 7931.9820 4714.6715 11195.4093 7910.3435 4383.8505 10142.6365 6328.0970 9720.5910 10347.7870 6319.5520 8640.1520 7736.7730 10508.5245 7010.8330 GABA M+3 332.7945 769.9125 176.8565 956.7240 178.7770 720.3460 822.6820 1057.8505 1498.2450 982.5560 834.1885 1295.7435 849.6955 1717.4385 996.3850 705.6230 1620.8430 919.7685 1475.0335 1447.0870 871.3130 1478.7360 1431.1225 1544.3260 990.9675 GABA M+4 172.6330 118.2779 106.1790 120.4945 45.0877 229.8680 252.7325 144.5870 297.2915 408.6775 144.0682 310.7995 121.8145 39.4460 284.9225 114.6335 309.3820 287.8735 609.6625 198.6750 252.7550 165.1765 73.3907 Glucose 2 M 2774.0620 3351.6785 2365.2600 3862.8955 3101.9660 170.3835 622.1390 761.7305 19556.1505 1696.6865 55659.6120 1018.5920 1503.6925 162904.7012 1662.7635 4009.6590 2054.5205 2683.2700 14325.2870 3899.3415 7621.7640 7531.0105 13025.6415 2840.0445 Glucose 2 M+1 1521.6895 1793.1055 1318.2770 1902.1535 1486.5810 78.1286 381.3070 11127.3935 695.5275 28843.5730 589.4215 763.3985 82740.7250 590.2625 1634.3325 847.2280 1225.2960 7139.5680 2235.3180 3804.7050 3471.5335 6350.3575 1386.7090 Glucose 2 M+2 793.0095 1085.9160 530.0985 1092.3070 678.0985 62.4960 195.0320 5336.3120 337.1010 15327.6145 217.1885 168.6090 42730.5995 402.2815 932.5095 465.1195 448.6225 3502.6920 896.0330 1973.6760 1871.4880 3640.2875 725.3780 Glucose 2 M+3 97.9755 317.8580 120.1815 468.3690 323.4445 1524.8310 4623.8090 14379.9895 190.8765 90.6280 116.9475 1071.1890 346.1880 566.7630 626.5050 1302.7660 148.8825 Glucose 2 M+4 363.5260 1364.9305 4486.1995 281.6740 155.3160 70.3640 282.0560 Glucose 2 M+5 250.0360 1174.0810 Glucose 2 M+6 375.0275 1153.2230 1406.1260 1634.0945 201.2880 2474.3090 6947.5155 5048.5675 5417.7240 Glucose 3 M+0 2774.0620 3351.6785 2365.2600 3862.8955 3101.9660 170.3835 622.1390 761.7305 19556.1505 1696.6865 55659.6120 1018.5920 1503.6925 162816.1724 1662.7635 4009.6590 2054.5205 2683.2700 14325.2870 3899.3415 7621.7640 7531.0105 13025.6415 2840.0445 Glucose 3 M+1 1521.6895 1793.1055 1318.2770 1902.1535 1486.5810 40.1501 381.3070 11127.3935 695.5275 28843.5730 589.4215 763.3985 82740.7250 590.2625 1634.3325 847.2280 1225.2960 7139.5680 2235.3180 3804.7050 3471.5335 6350.3575 1386.7090 Glucose 3 M+2 793.0095 1085.9160 530.0985 1092.3070 678.0985 62.4960 159.8780 5336.3120 337.1010 15327.6145 217.1885 168.6090 42730.5995 402.2815 932.5095 465.1195 448.6225 3502.6920 896.0330 1973.6760 1871.4880 3640.2875 725.3780 Glucose 3 M+3 97.9755 317.8580 120.1815 468.3690 323.4445 1524.8310 42.9660 4623.8090 14379.9895 190.8765 90.6280 116.9475 1071.1890 346.1880 566.7630 626.5050 1302.7660 148.8825 Glucose 3 M+4 363.5260 1364.9305 4486.1995 281.6740 155.3160 70.3640 282.0560 Glucose 3 M+5 250.0360 1174.0810 Glucose 3 M+6 287.7200 1153.2230 1406.1260 1634.0945 201.2880 2474.3090 6947.5155 5048.5675 5417.7240 Glutamic (432_330) Glutamic m+1 Glutamic m+2 Glutamic m+3 Glutamic m+4 Glutamic m+5 Glutamic M+6 Glutamine (431_329) 14318.2228 35785.5035 9037.4340 15658.2375 1504635.5480 3799123.2580 4403210.1280 2996324.2490 4509195.0000 Glutamine M+1 5562.7240 13145.9640 4151.3595 5972.9193 557797.7121 1419794.6320 1678514.4010 1132103.6790 1705112.7170 Glutamine M+2 2933.4325 5958.0645 1705.4505 3485.2425 250820.0360 653496.8950 754766.1055 521122.3700 772033.0810 Glutamine M+3 1053.7575 2870.6065 656.6115 1046.3735 60089.6405 158246.5115 179041.1645 124080.6836 189663.4820 Glutamine M+4 5142.4040 12586.2305 5211.1235 8350.5725 13609.5055 37513.2720 43981.7635 29961.8520 43685.7020 Glutamine M+5 134600.2320 302172.1135 129360.7840 208187.3250 5953.4310 8036.5980 31650.2585 22302.0185 7916.0475 Glutamine M+6 43159.9220 97487.3980 40595.1430 65705.8365 1623.2745 1712.9250 9200.5970 6513.5640 1596.4295 Glutamine M+7 Glyceraldehyde-3P (484_457_425) 4306.2980 7491.4480 1842.2665 7575.3050 1629.0765 21339.9500 4937.0475 22482.1370 4048.3075 7152.7760 5774.8025 3469.0125 911.2345 3977.8090 2309.7275 5506.9460 2017.4445 Glyceraldehyde-3P M+1 1383.2075 2681.8220 467.0110 2732.7425 511.2785 211.0765 184.9385 267.7885 7906.3450 1463.4345 7809.2595 1202.3575 2982.5100 2209.3360 34.2102 65.8875 35.2080 35.8600 1492.2895 301.6570 1229.1765 685.1070 1411.9620 702.5365 Glyceraldehyde-3P M+2 654.8205 1192.9715 313.5190 1210.2715 190.5015 90.3020 203.1705 3696.7455 811.9980 3310.9905 498.3065 1359.9135 948.0330 375.9500 90.4890 722.0210 204.2005 725.2080 258.2630 Glyceraldehyde-3P M+3 228.5805 293.4340 1550.9550 3395.7925 3743.4790 5994.7360 832.3670 865.0655 85.3465 420.7420 189.5605 1435.9035 3319.1430 1748.4115 3356.7590 109.3680 90.2360 185.6790 Glycerol M+0 443.5195 982.6465 1428.4570 1655.0945 1824.1520 142.9790 380.1575 432.4790 617.8225 317.1755 1050.0010 412.9360 4063.8610 499.2540 638.5265 98.6265 559.2510 585.7740 302.8245 517.5400 852.2910 191.9490 Glycerol M+1 Glycerol M+2 Glycerol M+3 Glycine (246_218) 34042.7715 98025.2575 65428.7615 97919.0810 1621329.4710 1162877.4520 1246653.5800 1325843.0020 931463.9035 995044.9890 1107536.2790 1003815.7640 856640.1545 1232192.4560 869277.7570 595051.4100 1602043.3180 1800593.8030 1780270.3680 1736487.0850 1883325.1570 1955071.0030 2133584.4020 1974612.1970 2652771.1730 Glycine m+1 7373.9665 21362.5855 14549.4220 23245.8180 364717.0430 255468.9540 280581.7340 294133.3410 204108.1785 220834.8955 245202.1585 226045.1775 187242.7060 270674.5505 193333.0430 131993.4875 351813.4465 396252.5830 401322.1460 378404.3535 420484.7215 439510.5595 468916.2635 439468.4885 588815.3885 Glycine m+2 3052.3190 9467.4315 6143.6925 9077.9890 153516.8545 107487.1910 117604.3725 122468.3475 88530.6095 90147.6510 102976.1965 92004.0940 78497.3060 109517.4980 81536.4305 56315.8530 150546.9980 170304.2825 167100.7740 161473.4890 174284.4410 180478.2910 198085.0800 181378.1370 246424.4010 Glycolic Acid (247_189) ? 2336.3135 3041.3870 2213.8255 2859.3365 1736.0690 1048.3690 992.7350 1428.7430 1911.1310 3659.7010 2312.4965 3392.6360 2009.2075 2214.3240 6861.5000 962.3375 1346.4070 977.7595 1430.2215 2737.8940 2251.8990 2859.4330 2612.2795 1672.6740 1751.6755 Glycolic M+1 489.5670 471.0625 604.0325 333.9960 319.7175 43.9425 198.3220 300.5445 340.7760 638.3075 368.5815 613.1085 332.9775 549.7655 1568.3580 144.2730 233.2115 94.4705 261.1425 566.9580 449.4430 407.3555 505.3795 207.8600 288.1660 Glycolic M+2 175.9506 277.6205 124.3410 243.0305 60.2175 298.3175 548.7570 539.6130 832.2675 366.9900 137.0355 250.5080 88.0200 191.7820 469.1475 244.6320 508.0955 254.3830 567.4030 295.6685 122.1185 229.5275 115.4893 71.6100 149.8260 Histidine (440_338) 5558.1670 6945.6960 4187.9830 6296.9460 20336.1825 12661.5245 14225.6725 20694.6925 17247.0820 36840.7040 32028.4755 34150.0445 16806.3635 18444.8395 58421.6034 3687.1260 10519.0750 7672.0335 9805.8775 12773.2935 9557.3850 12928.5100 14183.7460 13561.6275 13357.3625 Histidine M+1 2926.6255 3197.8810 1649.1945 3085.8255 8164.8770 4833.6330 4999.1700 7891.3640 7000.0770 15129.9355 12173.0540 14185.1735 6257.0360 7653.1695 24731.9670 1482.1840 3915.0110 2959.9940 3888.4275 5173.2525 4010.3505 5851.8450 6387.0645 6225.4555 5596.4795 Histidine M+2 1138.6900 1438.8165 463.7945 1388.0815 3773.1280 2125.9505 2125.2210 3317.4760 2927.2060 6813.2150 5569.9205 6393.5780 3149.0680 3257.7885 10597.0225 611.9930 1576.1805 1103.6595 1350.1195 2105.7455 1914.8210 2425.6475 2838.4595 2484.1900 2454.5210 Histidine M+3 1259.8885 952.6815 822.7290 1417.2550 721.7000 1187.0233 2646.0535 2811.9105 3551.8560 2380.0780 3427.8960 1550.1610 2622.6805 6319.8095 286.2220 1082.6145 688.2824 1340.1430 1917.0720 918.4255 1667.5215 1980.2145 2366.2730 1658.9430 Histidine M+4 524.8475 486.2665 90.8715 731.8180 432.7450 162.8585 469.8017 1235.8025 1258.6495 1496.1555 927.0540 1870.7931 713.0675 957.0830 2275.4398 96.0144 691.7505 97.3245 552.9990 1303.1670 496.9325 1265.7285 1113.8750 1033.6040 619.1550 Histidine M+5 3250.9745 2433.2165 386.8965 2407.8840 476.4440 238.3360 242.3845 1650.8285 5022.0980 2680.7845 5940.8690 1795.1495 2899.1500 7345.4475 571.8315 142.6610 504.1145 4995.0665 911.2585 4345.7525 3763.2895 2817.2335 1830.7955 Histidine M+6 1426.6220 1059.0110 200.9075 708.7135 86.5830 99.0150 150.1080 554.5615 1321.6465 2013.0525 700.1665 2291.5865 545.6475 1080.4015 2901.4715 92.1165 564.0995 176.4885 734.0385 2197.6455 518.1485 1968.4830 1548.2045 1364.5430 636.9850 Histidine M+7 354226.2468 244333.1985 42464.6110 274097.1555 38751.9130 1053.6935 2101.7640 8371.6480 53224.3320 503354.0723 182590.8092 597683.2171 158641.5721 262347.3831 703714.3452 2934.0570 17459.4770 2876.9765 8898.0022 528586.2116 89084.2920 414451.4361 333833.4012 229219.5666 140261.0501 Histidine M+8 127161.5220 92941.6785 16364.3665 101205.0061 13156.1770 419.7500 810.7235 3227.8610 22437.0390 188229.0531 70067.8235 225265.1256 60855.4450 97064.5470 267116.2540 1034.2000 6907.7320 1495.0985 3627.7025 199244.3765 33620.1845 156039.8955 125848.3835 84550.3690 51243.7010 Homocysteine (420_392) Homocysteine M+1 Homocysteine M+2 Homocysteine M+3 Homocysteine M+4 Hydroxyproline (416_388) 1010.3515 2134.4875 1603.6660 2605.4175 25940.7835 4212.8855 8258.0715 17552.4815 8942.5880 30455.8005 11375.1670 37439.3905 4106.5125 8468.8505 84471.9795 4665.3170 9831.1060 8178.9845 8321.6145 7981.1115 4232.5250 7094.1615 13455.9435 13926.2745 9932.5435 Hydroxyproline M+1 456.2545 926.7115 587.5055 438.6660 9490.1850 1506.2725 3181.1095 5851.1335 3336.5000 11072.0120 4117.5290 14570.3295 1312.9615 3188.4525 32791.2930 1512.0035 3689.2355 3043.5625 2958.0810 2823.1605 1637.2860 2280.3295 4742.0920 5358.1220 3613.1070 Hydroxyproline M+2 105.4620 182.0320 149.0790 115.2780 4288.1080 691.8285 1192.8550 3368.2210 1470.9090 5782.8070 1978.4390 6148.0720 751.3490 1263.2500 13960.6080 608.1635 1699.8355 1316.3415 1437.2265 1093.9230 696.5485 1162.7290 2106.3895 2324.0590 1752.6320 Hydroxyproline M+3 Hydroxyproline M+4 Hydroxyproline M+5 Hydroxyproline M+6 Hypotaruine (280_158) 14000.7130 12200.9215 11218.9225 14699.4860 8176.8810 39588.4035 39855.3480 38232.8260 23245.6780 44484.2975 55033.5515 40927.1299 37549.1895 30302.0985 39049.6430 35443.9845 70106.2330 95345.2225 71160.8250 78477.6810 99572.5515 76820.7335 114034.8109 77305.4130 118784.0470 Hypotaurine M+1 3460.2005 3134.3905 2839.0100 3709.7925 1734.2810 9423.0085 9530.2340 8979.4945 6040.7660 10990.7775 13905.0570 9717.8150 8216.0745 6879.2975 10095.3690 8011.6170 16283.8040 22607.9565 16443.0155 18428.4040 24799.9605 18559.1460 27387.9822 17801.5355 26784.2700 Hypotaurine M+2 2902.3465 2644.3565 2271.8820 2887.6245 1950.1145 6312.8015 6672.7670 6237.3750 4089.9815 8089.2770 8892.6075 6919.2255 6150.6040 4535.8140 7627.4150 5641.5020 11075.6075 14739.8580 11146.2100 11974.7905 15197.4885 11634.5250 16463.6935 11987.2815 17763.9880 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) 210395.2050 335164.4680 110245.5575 274517.0900 2154617.2540 952178.1440 1265301.1010 3124898.5290 4681911.0950 4061197.4850 2831088.4980 4034519.4250 1670375.5510 5355534.2710 8052400.5790 250464.8335 747772.6650 384427.8290 615424.9145 808591.3745 348794.9835 668564.7395 581786.7275 935005.5274 620634.6435 Isoleucine M+1 54997.6815 86388.2010 29196.8330 69852.2565 567158.8180 245921.1115 334514.4280 812408.4970 1250038.6460 1070912.8560 739779.4455 1071521.4960 439276.1530 1463229.9760 2167448.7570 64043.6130 196085.8645 100833.6025 160292.8825 211958.7145 90626.0235 177249.2075 149983.0135 245869.1025 160507.6275 Isoleucine M+2 21310.5420 34081.4855 12230.0505 27029.6025 222027.6860 95700.9360 127931.0235 316302.7215 480534.4725 414040.2485 289689.8805 412630.2550 172030.2750 561279.9085 827579.4040 24719.3730 75615.9755 39408.1665 62894.2115 80487.4700 34793.4370 67703.6870 58048.0875 93105.4655 61617.0600 Isoleucine M+3 3711.9985 5737.1395 1963.5800 4857.7215 38467.2700 16035.9705 21908.2620 54520.6475 82301.2065 72705.7685 49377.7965 72018.7200 29628.5015 98139.4500 145889.8730 4375.8165 13675.4385 6875.9910 11011.8045 14192.8025 6075.6110 11979.7890 10080.6730 15652.3180 10477.1410 Isoleucine M+4 667.6305 940.5025 190.2565 773.3470 6635.9085 2935.2185 3499.9460 8884.8985 14106.0635 12597.3135 8085.0320 12668.1385 4930.8050 16718.4875 25124.0480 377.1155 2095.8960 1119.8255 1892.0010 2183.4765 996.4020 1971.6675 1785.5625 2976.8615 1786.6010 Isoleucine M+5 194.8030 787.6215 252.0745 296.7850 1111.0760 1960.6720 1204.1055 1040.9730 1476.1235 535.0850 1615.0570 2756.8655 134.1790 219.1245 160.5630 110.1045 135.0825 270.2925 115.8780 Isoleucine M+6 192.8050 178.5815 192.1520 233.7860 Isoleucine M+7 Lactic (261_233) 4343442.0080 5881244.0620 1782209.6600 6495591.2720 1412604.8540 40256.7595 38640.2300 106423.8705 560164.3275 2898050.8830 1574050.5140 3027492.1090 1619769.5040 3681061.9980 4241864.6890 83023.1550 284130.5745 118557.8470 246198.9895 6128880.2450 3705838.3590 7077664.5770 4897863.9840 5877793.0170 3247812.4120 Lactic M+1 991798.4510 1355932.9480 401773.9340 1487120.9120 320977.2690 10701.0560 11137.5200 29534.3330 136640.1095 663478.6470 356993.6565 690844.6100 364090.4640 839114.0635 965246.5520 22092.5185 73913.3395 32456.0700 64676.0090 1407774.0830 833075.8075 1640155.0770 1115346.2400 1342671.7610 743022.2870 Lactic M+2 423573.0485 580598.8860 168798.6020 626870.5340 134548.2920 12536.0930 13983.8780 32456.3655 101918.2460 281627.3380 152967.0030 295271.6645 157340.4305 352745.5825 410464.3125 19611.4700 73691.9185 36185.2360 63912.9430 594077.1605 353725.4205 694782.2005 469331.6575 572149.0535 311285.2320 Lactic M+3 63383.9920 87168.2690 24988.9540 94484.2945 20546.4575 515327.4495 683825.1550 1628075.4380 3252508.6020 51723.5930 27435.3125 53498.1970 28164.5880 53349.8640 62111.8875 892010.8375 3529868.9990 1750168.0510 3176865.2110 101490.2250 59555.4045 120280.5435 80435.2850 85432.4255 47316.9690 Leucine (302_274) 195278.4555 305426.5310 98995.2430 267300.0840 1804588.7010 843570.4005 1160584.5930 2974935.3370 3731591.8150 3965365.2540 2777605.3950 3716832.4480 1641801.6990 4610599.7040 6736722.3930 197466.4520 607206.5270 310206.8320 490539.7675 631244.6345 306968.2960 550973.0190 487654.0255 726577.7320 543814.4245 Leucine M+1 51194.6640 77960.5205 26270.5635 69613.8795 475876.2610 224834.0320 306386.1365 795198.0770 998235.0155 1051584.9200 739720.3565 987429.3350 439001.6105 1236158.2600 1813179.6590 50992.1890 162053.5660 78771.8945 127526.8650 160979.0790 79848.3115 144562.3600 125060.6975 191489.7885 141048.0340 Leucine M+2 20912.2485 31132.7130 9839.4320 27787.3895 183295.7305 87437.9430 116981.8725 311129.2880 378226.6860 408886.9535 288875.5350 380351.8725 170540.5390 471695.4690 694681.6075 19039.7115 60446.4465 30921.7635 49077.0365 62262.4835 31015.6110 56268.6500 48943.2010 72690.4815 55870.9245 Leucine M+3 3867.4705 5985.2805 2002.9215 4765.7050 33712.9205 14855.6045 22121.6615 53910.2705 66643.7545 69195.1895 51325.5145 65197.3155 30088.6875 84094.5050 122592.4435 3232.4265 10774.8510 6023.5810 8522.7220 11129.4665 5218.3315 10123.4930 8608.9090 12204.0785 9540.2915 Leucine M+4 674.7750 1150.6980 176.5020 1018.9915 5593.6040 2575.1155 3754.8720 9265.4765 12649.0315 12076.9600 8985.3145 11564.7085 4871.1975 14298.0220 20806.1415 727.3395 2131.9210 1155.8290 1645.6100 1816.5780 771.6530 1782.3710 1503.3930 2178.8660 1573.3450 Leucine M+5 727.2965 353.5830 429.0100 1099.9895 1397.1835 1412.5425 1314.1345 1496.7240 618.2740 1557.9210 2774.7635 101.6250 174.2735 107.0895 261.2220 260.1935 71.9870 266.1805 106.5170 Leucine M+6 Leucine M+7 Linoelaidic M0 337_129_379 2710.8020 3005.8995 2573.2855 3121.7125 2799.6380 3693.6959 2918.6080 3912.8147 4406.3729 3588.9765 3313.2405 3582.6996 2607.1740 3141.4560 12682.9137 4722.3104 3939.5728 3553.2938 3392.8984 4104.4015 2613.2645 2839.4140 3650.2480 5156.1450 3104.0105 Linoelaidic M1 812.9300 798.7355 578.9335 1052.6195 681.7105 752.8975 813.1230 849.5565 1143.9225 593.2835 601.0360 862.3285 786.7705 565.9620 3252.1670 1211.4505 1056.6255 1029.3875 1094.6185 970.4250 764.3385 550.8760 808.6985 1156.8690 884.1475 Linoelaidic M2 Linoelaidic M3 Linoelaidic M4 Linoelaidic M5 Linoelaidic M6 Lysine (431_488) 553.5985 882.4675 872.1465 443.1605 2505.0415 1933.3240 1775.0595 2015.5645 1043.7170 2092.9960 2649.1435 1863.2920 1654.3320 1161.2790 3132.1635 606.3165 1143.7100 1370.8685 1222.0310 1192.3900 1204.4815 1179.3195 1216.6015 1269.1105 1759.0150 Lysine M+1 221.4450 203.8875 250.4190 239.3860 1076.0925 785.2305 634.4980 829.1925 242.3415 745.2390 804.0715 992.9045 566.3540 516.4860 1217.3860 379.4410 147.8320 465.4965 491.7240 270.3885 664.0170 633.8280 591.1070 431.3250 530.3470 Lysine M+2 74.9150 319.5315 101.0600 386.9085 256.0955 315.9000 356.2745 378.3245 142.6520 515.5780 147.8900 86.9700 205.4500 88.5360 86.5830 202.3125 206.1770 193.1515 Lysine M+3 Lysine M+4 Lysine M+5 Lysine M+6 Lysine M+7 Lysine M+8 Malic (419_287) 16358.0000 6138.9945 3159.6830 6898.4675 23143.2500 99753.1465 128350.1705 239721.3600 443800.4435 166307.6270 123265.5640 221420.4310 105070.8495 514604.5700 220609.3495 136229.9460 407529.9460 166496.8375 352467.0855 641386.7650 316605.2935 773387.4280 584141.6095 538127.0480 327874.2515 Malic M+1 6341.7300 2458.8230 1360.3520 3239.2620 8060.4730 33317.8030 43784.0390 86213.6735 159021.1225 64645.5680 45894.7480 83756.3710 39884.7910 180326.4880 77332.1920 48402.7630 146621.1370 60152.6880 126814.1645 235004.6435 114263.6945 274900.1130 204727.1490 188110.8110 115416.7245 Malic m+2 4672.5275 2367.0460 1175.4850 2284.3115 3897.6240 24306.8590 32034.0790 56036.6975 115094.8870 56497.8045 40461.5180 79359.4775 34734.4070 86232.4905 36402.0015 31112.3715 103456.5645 37089.1995 77349.3285 158671.8735 69819.7105 163665.4095 121382.4995 92465.3865 54500.4215 Malic m+3 1697.5730 661.0950 317.6475 690.8075 885.3985 7813.0030 9381.9835 16463.9420 34138.4900 28121.5390 19706.5500 42556.8365 18157.8460 20088.1720 8725.8125 10109.5150 35392.8875 12126.2050 24179.1395 60298.8400 25726.7015 60210.3975 44290.1325 20629.1005 12996.9425 Malic m+4 6145.6410 2383.8215 1326.4980 3069.5795 202.3380 2412.9750 3059.3650 5673.9465 12372.0640 176173.7890 125076.9495 249740.2850 102375.1390 5153.6660 1809.0010 3236.8290 10631.4260 3988.1075 7600.2335 252727.5220 104508.7750 226210.3190 172511.1260 5387.0490 2906.3325 Methionine (320_292) 8043.8290 11963.4230 6504.6755 8711.7480 137831.6325 128577.7720 163488.3325 297348.3865 350056.6675 145643.2840 116810.7435 143374.4210 78173.0550 436860.6765 757354.7770 32859.3305 70884.3625 46039.1290 62529.5395 39320.8915 24825.0110 37461.3405 35945.3875 81219.1915 70255.9925 Methionine M+1 2277.0085 3283.8595 1529.1305 2245.5770 34547.1770 34651.4470 42136.5925 74384.4260 86147.3585 38554.6355 30242.8605 36395.8685 20558.5460 113202.2560 191833.5610 8274.0895 19194.9690 12288.4240 16152.3270 10490.1035 6088.3665 9382.3650 9088.4185 22102.1840 18537.3465 Methionine M+2 1102.5775 1621.7800 1132.6400 1233.4885 18851.5115 18063.7345 22498.2885 41322.4015 50197.0435 20723.4445 16387.8740 19439.8850 11402.2260 61102.8960 107379.3080 4591.2855 10459.7965 6388.1785 8907.3620 6061.9495 3528.4085 4997.2040 4817.9625 11128.8805 10307.2075 Methionine M+3 197.4450 257.1980 237.4100 245.9170 3810.8530 3319.3535 4127.7660 8504.9125 8716.7235 3988.0745 3457.0435 4162.4435 2134.9300 12852.7295 20801.4850 1101.4255 2141.8400 1540.1630 1514.3460 1060.9970 674.6855 964.0575 900.3430 2342.2155 1861.8790 Methionine M+4 49.4989 930.0650 894.1615 1341.2395 2046.2515 2651.3535 921.6785 645.7970 1293.9150 531.1755 3510.2670 6000.4685 159.8730 495.0250 281.4575 395.2995 239.9000 33.5590 120.1990 357.4120 503.4610 407.6275 Methionine M+5 80.0730 98.0120 114.3465 229.9800 477.1205 208.7285 167.7120 51.1636 707.1475 994.0080 37.8039 49.6726 Methionine M+6 Myristic-D27 ISTD 551386.9120 547885.5220 587406.1318 498488.4560 407886.4071 418114.3895 466140.0048 375196.7580 367935.2778 312891.3435 406282.1309 344455.0845 428572.7005 437921.8435 626496.4130 451284.3535 335449.7064 332634.0020 374323.0920 360076.3195 412822.5660 460567.0875 414704.3313 470489.4346 387878.9506 Myristic M+0 (285_129_327) 7690.1960 7991.5365 7512.5990 7182.1467 8783.0815 9613.8239 7993.4572 9671.7470 9998.9335 9241.7959 7126.6172 9842.7612 7302.7723 9280.8554 25201.2121 15577.9810 14413.4273 16083.3387 12718.4011 10839.8221 10087.5040 12555.5947 11932.8895 24999.4514 13012.1291 Myristic M+1 1771.7075 1782.9625 1802.3005 1420.8305 2336.1370 2296.5960 2618.8130 2295.9785 2746.0455 2036.5656 1546.9199 2045.4705 2089.9570 1866.3317 6287.1109 3653.7395 3303.5732 4196.3465 3717.3530 2624.2908 2103.8035 2830.4070 2944.8923 6068.7490 3113.4080 Myristic M+10 Myristic M+11 Myristic M+12 1320.3455 2744.1962 957.5925 1369.5585 1030.0665 3473.6245 2709.5525 2391.4563 5185.3216 1958.8671 3566.7725 2593.7025 2018.0098 4391.1678 764.6124 2463.4605 4941.6642 2872.6041 3521.1490 4388.3591 7484.7280 5204.7775 3877.3075 4742.9655 2652.5172 Myristic M+13 270.3990 949.6860 196.7565 261.5230 231.0559 808.9630 692.3450 743.0320 1061.7893 517.4870 1004.3400 667.3220 545.2133 768.6805 437.1490 650.5455 1163.8815 794.3550 807.3700 957.4708 2209.2270 1271.3935 1078.9005 950.7968 656.8190 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 173499.1630 102808.7185 49404.7635 126803.7199 54024.3975 39100.8345 192177.8030 534814.7383 727569.2758 584275.8914 524167.4749 599057.6830 212147.0225 372215.3890 391925.2415 193328.0446 711669.4512 201787.0918 780928.8897 913156.9595 164178.3059 792444.1675 766060.1894 883653.1446 430679.4014 N-acetylAspartic (3TBDMS) M+1 65686.5460 39289.4585 19014.9430 50505.5380 21239.4875 14327.4405 72297.4122 200145.5393 278793.9558 224419.3020 197694.9680 230585.9268 82544.4280 144445.0655 147337.6040 74717.1480 267198.5658 76169.0800 287041.4161 345419.6550 61817.3605 297668.9009 290934.4795 337983.2919 164219.5940 N-acetylAspartic (3TBDMS) M+2 30922.0810 20035.1695 9290.4220 24944.9100 11128.6985 7397.4000 35819.7825 98828.6805 140339.1090 104931.3015 91576.8630 108240.9369 38871.1120 65338.7150 68483.9620 36010.7900 136581.6485 36461.6665 139690.4585 164391.8455 29550.8135 141142.4630 134454.1215 159854.5975 75764.2650 N-acetylAspartic (3TBDMS) M+3 7389.9385 5309.3760 2817.4490 6664.8445 2678.2105 1609.3615 9143.2190 25866.5905 36779.0125 27342.2450 23459.7615 29268.6010 9574.7755 16645.4860 17787.4650 9169.5095 32970.0375 9102.9525 35601.3540 41462.0290 8195.3980 34671.9875 34144.1935 39706.6325 19919.6715 N-acetylAspartic (3TBDMS) M+4 5467.4335 4571.0020 2509.4630 7766.8800 660.2865 441.8205 2564.4205 7397.0675 10458.0265 17735.5895 13198.7755 21347.6770 5922.8360 3960.2985 3927.8365 2443.6685 9200.9240 2629.4835 8602.5940 16775.5135 2644.6570 13104.3445 12299.1655 9438.3170 5024.0730 N-acetylAspartic (3TBDMS) M+5 1285.4490 1444.0900 633.7105 2334.8180 599.5265 1448.8630 2330.6635 4508.7540 3788.7955 5583.8895 1217.3840 674.7335 557.5245 271.6095 1970.3325 401.1725 1828.3685 4031.8425 575.5340 2970.6025 2590.1465 1831.4590 775.0055 N-acetylAspartic (3TBDMS) M+6 551.0070 472.7955 285.6705 733.9105 70.7420 309.6815 674.8395 2701.7730 1777.7360 2940.8450 882.4115 70.9590 121.5180 334.7285 92.8410 253.6335 1743.5430 248.8205 1123.9010 915.2085 288.5115 468.3345 n-acetyl aspartic acid M+0 45508.6751 36553.0201 15168.1444 36270.7796 22356.4626 158510.6854 71802.1727 81654.3956 172614.7450 73560.5392 72676.5042 68883.3179 123400.0167 322640.3917 95363.2243 86404.4375 134932.6206 143906.8583 98432.8555 155778.4877 239382.7891 199531.9207 113581.0939 179656.2477 130281.8350 n-acetyl aspartic acid M+1 12677.6820 9197.1571 3933.9100 9360.5295 5407.5195 43074.9950 19285.3895 21509.3183 44206.6168 17213.5975 20050.4728 18308.1258 31454.9706 84250.8543 25263.3140 22481.1681 35384.5103 37318.4765 24794.8290 39624.4006 62231.4893 51634.0052 29779.6114 47095.4469 32758.7096 n-acetyl aspartic acid M+2 5507.0145 4798.6870 1969.5575 4597.9870 2503.6865 18496.3215 8054.0053 9712.1876 21970.1353 7602.8540 8511.9370 8269.9389 13416.8430 33498.7540 11224.1075 10364.9210 14762.9298 16406.7115 10741.1803 16153.1626 26106.3785 21277.1015 12865.2980 18222.5271 13586.8236 n-acetyl aspartic acid M+3 1131.1650 699.9430 209.1185 896.0585 401.1360 3119.6130 1535.0415 1795.8580 4246.3895 1029.5550 1328.4325 2032.5459 2599.0120 5903.8860 1681.2265 1801.0215 2835.0315 2822.1870 1839.8005 3586.9595 5293.9325 4191.4465 2539.4855 3163.6185 2147.1475 n-acetyl aspartic acid M+4 830.5480 1361.4360 469.3125 1907.0745 36.7815 843.2935 147.3712 214.3928 884.8845 1371.5580 1545.6155 1545.0235 2843.2410 1090.6300 273.5275 372.6040 667.4065 457.8885 373.4890 1749.6862 2270.9510 1672.8083 1049.8978 696.9075 364.3383 n-acetyl aspartic acid M+5 234.4565 148.1895 258.0500 41.5209 217.5945 214.8154 324.4475 589.4530 79.8700 350.9500 376.4365 219.6834 n-acetyl aspartic acid M+6 68.4070 232.2525 224.7595 198.4190 232.1755 Niacinamide (179_ 136_ 221) 8904.7050 15154.2765 7533.1710 14733.1710 14200.2725 6704.5760 8467.9655 10298.5875 13838.3230 16854.4693 17156.6455 18277.5110 3957.7175 10364.4030 25089.1280 4616.2850 11647.5295 7044.2790 8995.8445 16355.1975 22117.7530 9987.1735 10970.3800 9879.2975 11539.8955 Niacinamide M+1 1144.2955 2447.6215 953.1740 2423.3330 2336.9015 442.6365 1258.9130 1388.2125 790.6600 2802.7055 2427.5450 2520.7260 1261.0185 819.8060 3832.4265 561.5185 1439.1550 885.5550 997.3460 2533.0070 3438.3975 1597.5150 1482.6605 1484.5845 1388.2135 Niacinamide M+2 96.3480 343.5180 73.9410 520.0860 663.8660 231.5605 372.2260 762.6420 333.1355 1146.9535 375.6170 1284.7105 381.9870 212.2760 2166.4815 163.1560 622.0040 399.3350 809.8270 1108.4715 80.0730 664.1090 588.1550 428.8310 Niacinamide M+3 69.0060 158.5730 357.5620 1142.1345 1192.3210 993.9295 1569.4080 2836.9500 1941.2105 1826.8345 1910.9980 1117.9465 3181.6060 4093.1840 598.1675 459.4685 566.2485 751.6835 117.2385 424.7570 624.8725 748.3745 528.5580 Niacinamide M+4 194.1060 2269.9111 148.5020 1129.5325 701.2645 595.8710 1608.4745 2340.0140 1567.4640 1438.9085 1891.3975 1065.0437 2694.5610 3252.6605 194.0700 407.7135 264.7145 396.5615 443.1150 2467.5046 527.7065 2296.1938 532.1320 443.3490 Niacinamide M+5 6298.4670 10331.4855 3805.5110 7866.9854 48429.0630 24571.6394 32840.5862 66044.0146 95282.6041 84188.4374 61105.3789 82802.0173 39198.0216 109707.9372 161825.3644 7611.8554 19659.1548 11212.6425 15796.6899 20834.0803 10368.2715 18181.0869 16183.8603 22805.6315 16970.9335 Niacinamide M+6 2032.1245 2883.9295 985.0735 2209.8065 13928.3715 6896.7045 8960.8280 19728.6305 28692.6825 24150.0810 17847.4190 23827.1760 12518.2225 32533.4560 47462.2425 2049.3595 5976.6210 3280.8200 4854.7225 6211.7010 3411.5300 5609.0380 4604.8520 7163.2180 5010.3905 Oleic Acid M0 28707.2386 25510.7352 31180.6842 28709.3770 38385.6126 33009.4989 35544.0857 36163.6125 31987.0486 48984.3126 22386.7132 50400.8314 26917.2718 26768.4834 307994.7667 68066.1662 49849.0026 66147.6849 53114.8960 39533.5082 28031.0734 34454.1615 41653.2842 83964.4066 41481.8937 Oleic Acid M1 8473.7024 8827.9515 8638.0265 7248.4877 9887.3356 9593.5010 9581.2595 10615.7722 9634.3163 13866.5575 5430.2153 14553.0740 6399.3279 8735.2995 85007.9761 19757.0860 11787.4647 17749.1783 14764.7960 13066.8635 7016.6930 8574.8830 10787.9535 23595.6370 12107.7010 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 1423.6580 2549.0055 1728.9119 2251.3985 2293.3277 2139.5807 3884.8628 2704.0275 3129.7785 2400.6378 1046.7021 3311.7160 1901.2335 1935.2975 22062.6742 3614.2324 4435.8110 4518.3902 3179.7071 2606.3043 2196.5635 2219.4588 2510.9935 4704.2894 2579.8344 Oleic Acid M3 558.8550 337.6910 453.5500 596.3968 500.3320 484.1960 544.0940 474.4459 595.5249 904.6700 663.2075 731.8056 378.7230 682.5745 2640.7297 932.4705 566.9645 973.7700 863.6440 480.2041 496.0848 560.7165 443.3612 1212.2573 642.1595 Oleic Acid M4 Oleic Acid M5 Oleic Acid M6 Oleic Acid M7 Oleic Acid M8 Oleic Acid M9 Oleic M+0 2 11553.3022 11580.6731 13224.2038 12102.2787 17689.9454 14894.4465 17161.7185 17058.7842 14634.5053 27838.7161 10260.5802 25072.7826 15764.8744 13075.4229 135053.7030 28348.2341 23763.4183 35875.6664 22987.6181 16992.2569 12973.4340 15532.2262 18691.9860 39296.1635 18661.1433 Oleic M+10 2 Oleic M+11 2 Oleic M+1 -2 6972.6222 7061.5487 7667.5990 5868.2898 20881.3757 18535.1094 17320.1574 16702.9703 10030.7874 28210.7313 26853.9207 24223.9476 17328.6770 9957.3617 59969.0650 13222.3415 11474.0260 15907.0523 12183.9151 9525.2218 10316.0245 9338.8232 13460.4560 14757.5925 13568.1247 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 1317.5129 1726.8660 2123.9859 1857.5351 6390.8760 5100.5074 4478.1340 4838.1498 2725.9941 7393.4515 8064.8658 6225.2070 4685.5691 2646.5408 15994.7270 3402.4390 3157.4576 4149.0600 3332.6672 2956.5549 3181.4594 2179.9155 3097.2226 4025.8151 3680.1517 Oleic M+3 2 571.5305 822.0440 793.7950 370.2955 2130.4519 1895.4165 1752.7205 1568.5587 1009.5600 2656.2015 2600.9518 1780.5751 1442.3225 1001.3900 4135.4520 802.6015 1132.6365 1628.5335 1092.4936 1079.6165 772.0193 824.1705 1302.1425 1118.8137 1260.4195 Oleic M+4 2 Oleic M+5 2 1562.7591 1551.0590 681.2880 895.1560 926.1935 42.9660 145.1730 699.7412 1245.6608 3299.1185 2189.0207 650.4650 1079.8489 724.8705 77.2060 511.4783 1898.3215 2116.5465 1161.7893 1396.8865 597.6818 1474.6148 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+3 190.4940 94.3950 136.1350 110.7595 213.2625 106.1805 276.7820 Ornithine M+4 Ornithine M+5 Ornithine M+6 Oxaloacetic (332_374) Oxaloacetic m+1 100.9050 Oxaloacetic m+2 Oxaloacetic m+3 Oxaloacetic m+4 Palmitelaidic acid M+0 311_ 129_353 Palmitelaidic acid M+1 Palmitelaidic acid M+10 Palmitelaidic acid M+11 Palmitelaidic acid M+12 Palmitelaidic acid M+13 Palmitelaidic acid M+14 Palmitelaidic acid M+15 Palmitelaidic acid M+16 Palmitelaidic acid M+2 Palmitelaidic acid M+3 Palmitelaidic acid M+4 Palmitelaidic acid M+5 Palmitelaidic acid M+6 Palmitelaidic acid M+7 Palmitelaidic acid M+8 Palmitelaidic acid M+9 Palmitic M+0 52973.8488 57551.2322 75462.8286 61846.2982 170528.5839 162850.1329 135182.9785 125299.1022 87284.5814 189560.8230 260948.0225 195150.7183 170297.2307 135986.6095 384762.4925 99822.3851 107613.4229 111706.5995 84222.9982 92654.1044 81653.9395 96898.4004 118149.4757 162575.0885 166967.9518 Palmitic M+1 13921.7150 13959.8550 18530.8225 15542.2890 53068.9420 45423.2441 39426.1270 37771.4870 25929.1895 44495.8942 65366.0810 44631.9790 41333.9660 39029.8714 101986.4090 24963.7120 29950.6465 28636.2595 23322.6660 22504.4880 21347.2810 24435.5835 28182.4525 43328.8735 43932.9690 Palmitic M+10 195.7365 254.0910 297.0980 179.7805 152.0840 560.9550 772.2035 287.7970 311.5715 291.8015 107.5085 82.7475 204.4845 383.2860 95.6970 277.8610 35.1540 194.4010 267.7665 Palmitic M+11 147.1770 285.2950 163.7955 122.0625 161.2375 223.9955 464.2085 283.3730 140.3750 240.6125 100.6330 83.3280 71.0115 164.4335 154.7215 Palmitic M+12 2540.1220 1437.4960 1414.6595 1213.4920 703.1925 1543.7090 3212.3245 1282.2035 1257.8345 1358.7295 1161.9795 253.3385 301.5315 496.1585 349.9965 322.4045 418.3650 283.6085 552.7155 377.4050 1029.5250 Palmitic M+13 336.7130 289.9705 278.7305 428.3490 19147.4240 13428.8350 13610.6175 10314.2100 5864.5930 14223.4265 23282.0040 11853.5865 10316.2945 9903.2105 8314.1515 1450.1530 2550.2025 3300.1085 1997.2740 2311.6695 4059.7615 2820.9930 4975.3610 3572.5225 8139.0980 Palmitic M+14 339.6670 924.9740 483.6260 787.6200 15312.8110 11333.4005 12071.0335 9877.8335 5491.1250 11402.4358 19034.5792 10152.3855 9248.1770 8674.0437 7839.9035 1485.6830 2222.1300 3347.6250 1907.4290 2288.8565 3447.5045 3251.8215 3791.7185 3388.6450 6797.8841 Palmitic M+15 181.6290 133.1295 187.8869 325.7880 5205.6190 4210.3680 3536.7224 3264.7880 2275.7222 4416.9235 6699.4575 3986.3990 3395.8570 3067.0564 2875.0710 538.0890 731.4460 1007.3550 1185.4666 55450.1759 1239.7675 1150.6350 1260.2545 55438.7919 2633.1280 Palmitic M+16 Palmitic M+2 3514.5730 9632.3401 6703.6141 6852.7174 133182.6549 98294.4385 96419.6628 77015.7675 45654.0354 96127.3237 161820.5880 80747.1652 79560.3407 72085.0772 83792.1995 16009.4369 21774.2104 27330.4551 19587.9927 20772.6724 30865.4120 23970.1727 37065.2523 35088.0352 63197.5477 Palmitic M+3 825.2380 1574.5675 1442.5660 1520.4340 43192.0145 30260.8012 27278.6087 20669.4174 14509.7349 30923.7332 50311.4347 26243.1483 24572.3270 22739.4962 22175.7455 4084.7745 6052.6041 8277.5780 6142.2830 6354.5400 10294.0485 6847.8297 11672.7220 9941.2355 18533.9390 Palmitic M+4 347.8675 570.2375 174.2655 448.0940 18074.2008 13322.5755 12620.2705 10306.4868 6742.7425 12253.6320 21577.1864 10929.3580 10839.6980 9801.8880 8932.0435 1444.5905 2709.0790 3146.7680 2402.5585 1980.7186 3118.1111 2718.7260 4561.8045 3811.8799 7700.8237 Palmitic M+5 48.6241 82.4100 56.5616 6877.7290 4702.8710 4559.4250 3678.2395 2075.8460 4621.0313 8439.8225 4015.0079 4231.2984 3396.7560 3259.2490 521.4480 1053.1870 1024.2475 852.2340 1235.3785 1823.6265 1188.6785 1895.2530 1200.4975 2968.0130 Palmitic M+6 224.1155 338.4665 253.7728 260.8690 2303.2680 1584.1955 1966.7195 1252.3855 1051.2550 14137.6165 24514.6205 12612.7550 13270.5370 1454.0320 1066.9965 160.6125 594.8115 508.3315 477.7225 2949.7160 3420.4150 3440.1095 3721.8430 417.7205 861.1290 Palmitic M+7 922.9955 595.3290 612.5760 366.3825 385.9528 3744.3910 5268.2141 3214.6575 2692.0160 375.2510 227.5820 84.9555 143.2725 189.7665 1395.7905 1129.9260 728.8000 978.8305 195.4350 356.9530 Palmitic M+8 213.6405 948.3250 543.1550 429.2600 305.3366 1190.4650 1550.4350 1353.3920 1184.8845 176.2470 184.7045 210.7880 151.4310 172.6940 292.1195 205.5250 317.6680 Palmitic M+9 333.1350 156.6510 296.2630 98.3010 768.1655 730.2165 520.1475 487.3360 132.5760 187.2255 162.7500 77.1435 100.6305 153.4185 218.9770 159.9035 82.0900 Phenylalanine (336_308) 15389.6570 23819.7485 11805.9560 13437.0330 120268.8900 66856.8700 84739.1620 147601.3010 232034.4445 136756.7530 118992.7220 160626.8295 79533.0455 234352.5865 428297.6170 27504.0335 59375.3810 36467.1385 52067.9975 52276.2330 30988.9490 50353.5815 45519.3790 64269.3335 53481.5930 Phenylalanine M+1 4621.1345 7154.8380 3656.1845 3834.6035 36286.3950 19981.1925 25623.6730 44501.6145 69140.5685 42230.3020 35456.8515 46651.9070 24521.5785 67155.8080 125787.3035 8821.9975 17841.5950 11246.5705 15678.5500 15374.9525 9519.8110 14524.7815 13931.4540 18223.0600 15051.1860 Phenylalanine M+10 Phenylalanine M+2 1886.1525 2499.7905 1573.2555 1443.1105 13761.6875 7972.6605 8859.2560 17193.5965 25335.3005 14876.8600 13869.0325 17982.4135 10021.9380 27204.9940 48176.8515 2954.0500 6720.1595 4272.0940 5517.1730 5986.7295 3082.0015 4946.9035 4724.9250 7340.1005 5730.0610 Phenylalanine M+3 289.5570 439.9360 157.6485 257.0604 2543.1120 1478.5600 1873.5200 3227.6145 4723.4875 3212.5765 2382.0960 3772.2355 1645.2390 5106.0515 8805.3680 523.5095 1222.1560 613.3435 1314.2420 935.3680 550.5490 1035.4485 913.8755 1137.8105 1122.2275 Phenylalanine M+4 145.7563 629.4380 257.9410 266.0960 468.9800 1044.4485 472.2430 444.9280 769.7390 354.6705 885.7350 1487.6250 146.6300 458.8795 82.4125 100.7162 214.6235 76.8710 33.3898 213.2550 275.5340 94.1480 Phenylalanine M+5 109.2100 108.4725 275.5140 202.0325 334.4205 136.7880 350.4815 101.0015 349.8805 527.5845 180.7280 114.0345 138.4400 81.7570 110.4400 104.5650 120.8160 206.8385 Phenylalanine M+6 Phenylalanine M+7 Phenylalanine M+8 73.2375 222.3920 127.4103 519.1505 811.6035 689.3063 375.6445 147.5450 477.8720 145.5625 447.1380 459.9115 129.8745 79.4930 498.6745 Phenylalanine M+9 Phosphoenolpyruvic (453_495) 5550.1390 3261.9920 2340.7875 4535.1550 1766.0445 3201.5410 2949.3450 3768.4980 3033.1350 2819.5125 892.2295 1195.8630 1626.3125 1613.4470 1985.7915 1137.3245 1417.2685 Phosphoenolpyruvic m+1 1773.6295 922.9300 643.2640 1622.3545 163.5770 1287.0510 931.8405 1523.1495 1024.3535 785.4655 226.2800 527.8945 538.5330 472.4330 626.3290 276.1785 412.3205 Phosphoenolpyruvic m+2 757.4160 569.1950 104.8755 610.3480 143.6170 467.9140 560.8840 658.9440 471.9110 430.4940 136.1455 201.2490 317.4730 373.9010 81.7520 Phosphoenolpyruvic m+3 161.1805 78.1815 1127.7120 1638.8225 1719.0970 1243.4115 95.7585 80.7795 303.9245 478.7475 745.7870 615.2055 Phosphoserine (584_482) Phosphoserine M+1 443.3225 Phosphoserine M+2 Phosphoserine M+3 Phosphoserine M+4 Proline (286_258) 33365.4125 26045.3855 11594.5705 18132.9715 122692.6600 105562.3725 125133.9960 264960.0410 172461.2895 210633.4055 160297.5475 233473.5305 93601.2875 282116.6190 391910.1530 55235.1455 102697.7935 144650.4955 82778.3495 76143.8640 98540.1295 89595.3815 136799.6535 168696.4800 180591.6455 Proline M+1 9089.8790 7010.0460 3145.3305 5013.0635 30709.4810 25584.0730 31129.0770 67516.9165 42843.5465 51321.7950 39477.6240 56886.7830 23320.1455 71418.9740 96283.5150 13702.9055 25459.0795 35572.1340 20798.9620 18564.7480 24274.7110 21762.5010 33766.6925 41866.4595 44254.0190 Proline M+2 3638.6975 2684.6907 1675.9095 2029.4295 12598.4690 11602.6485 13983.6140 27588.1835 19368.8400 23515.0380 15854.8120 24695.3945 10498.0800 28688.3160 41313.0720 6259.7970 10761.2420 15635.1575 9414.1905 7840.4795 10504.4025 9442.7610 14179.9420 17327.1080 19148.7565 Proline M+3 1677.4985 1720.3525 1120.8955 1352.5125 2277.3895 1924.9745 2047.6250 4863.3045 3293.8730 6139.6485 4307.0065 6673.9720 2940.1300 5173.8405 7207.2505 1277.9905 2020.1785 2629.3850 1701.1210 2247.7645 2608.5560 1919.7150 3056.4820 2289.9835 3292.7720 Proline M+4 496.0715 426.2775 113.0415 282.9655 283.0060 511.0424 599.5780 1056.5420 870.5380 1428.5600 1290.1523 2189.3495 1035.1650 1649.6580 1540.1710 294.3455 587.5960 606.0175 461.9155 492.3610 810.6525 477.4540 778.2650 393.0325 662.9865 Proline M+5 3617.1965 4552.4065 1637.6830 3332.1780 86.6415 144.3615 156.9470 15784.0535 10967.5360 18413.3960 8028.6075 36.3648 136.7100 5036.3125 5705.3040 4402.7385 6521.5990 1874.9230 2333.4430 Proline M+6 657.6670 964.2275 427.6705 897.5030 2796.3390 2227.8470 4029.8110 1474.8100 775.5950 1100.3490 673.1850 1139.6685 Propylene glycol 2TBDMS 247_189 ? 76385.5440 206272.8331 432028.8361 210451.1291 553020.4296 6618.7240 30301.3652 462035.6857 100927.8895 463766.1583 1144455.6640 621646.7739 21640.1730 18538.7830 2634938.7780 131732.0696 355582.4477 1006308.5370 327987.8211 532198.6269 41713.9685 2342734.6140 464501.0644 728893.5663 300510.9607 Propylene glycol M+1 16424.8320 45711.7110 96791.9055 47544.3365 120348.9405 1553.6165 6497.4670 102911.5484 22772.4060 104515.2495 257492.9865 139188.5090 4913.7540 4391.8820 586548.5975 29836.1880 80080.5480 223493.1451 72959.6725 120395.2815 8915.3015 524941.6963 103399.3181 159310.6633 67463.3445 Propylene glycol M+2 6671.9570 18303.0335 38740.5075 19324.9105 50301.0760 665.7400 2933.4915 42322.3785 10475.3025 41655.4195 105050.3835 55798.8165 1845.8705 1815.1415 236146.9560 11887.0780 32255.1545 92265.7010 30276.7965 48462.7670 3864.3360 212909.7300 43506.4840 66055.2085 26455.6150 Propylene glycol M+3 1125.2780 2669.2475 5661.3625 2634.9545 7646.9685 252.4040 6422.5070 1427.5565 5739.9225 15337.5305 8692.9710 289.6020 273.0120 35104.0055 1529.6950 4976.3710 13755.8070 4403.0415 7289.3100 419.6530 31829.6935 6273.7790 10205.2760 4165.0255 Pyroglutamic (300_272) 261596.1679 174825.4428 86650.4863 201465.6512 1814475.8060 1426672.0200 1804671.2340 3041048.7280 5471037.4570 813542.1265 747882.1497 912960.5815 542631.9309 4467010.6110 3943306.4770 1180516.3940 3421760.6750 2058810.6400 3333208.5590 1482723.8930 1509423.6600 1846782.3050 1628108.2850 3974454.4220 3317372.7730 Pyroglutamic M+1 68907.2155 47056.8975 23703.2425 56466.3250 454480.1668 362983.7300 458674.9147 778513.0851 1444381.7020 213119.5455 199313.6300 246541.5640 149270.9895 1147718.8020 1010021.7960 296800.8700 875648.4904 523872.1703 851316.8674 385222.7760 388000.2532 482211.8517 421121.2089 1024326.0160 855192.9380 Pyroglutamic M+2 32071.9035 22702.8245 10526.4225 26555.5110 190711.6112 219444.8584 282394.1195 459500.8797 959424.0913 117828.1725 113536.9777 136108.6626 81103.1735 478942.2175 419386.4236 178470.7033 583095.8570 323725.6622 508879.2971 184616.3875 178333.6865 223827.4675 194240.8576 420614.1548 351882.5527 Pyroglutamic M+3 26612.3760 19309.4190 9094.1120 24748.6740 32439.9605 43177.7659 55274.7505 85422.4355 192414.2255 142246.6430 154085.7575 185171.9270 100097.7325 79671.7622 68867.6750 34463.4640 116682.9105 62556.7820 92752.2260 129795.8360 104754.7350 128330.2940 100848.6379 68978.1240 57783.2255 Pyroglutamic M+4 650.4240 785.9435 281.7490 684.2300 2520.1870 2139.4015 2617.5315 4698.1710 6440.3305 97323.2790 76901.1360 7199.5510 3175.4470 3825.0190 7607.1035 4916.2480 7341.0925 66009.4665 1219.5019 4169.5915 3565.6065 7545.7935 3441.7615 Pyroglutamic M+5 93692.2155 70286.0565 37620.0440 96292.2355 1824.1955 2250.4475 3450.7305 5939.7265 12675.3235 1609904.3170 1930592.9100 1845229.0370 1395138.0670 3746.0405 3295.1150 2200.0610 8224.4053 4002.4545 7543.4210 924116.4836 1082196.6850 941798.3214 874740.5075 1768.8585 1445.9400 Pyroglutamic M+6 18896.5450 15249.2955 7950.4250 18441.2040 224.8150 528.2740 864.0625 1042.3325 3269.8435 330054.1630 392381.1514 373927.1205 277348.3792 679.6775 532.5065 490.1050 1903.3540 938.8000 1481.4465 187234.1466 218923.7245 187393.8460 171597.2540 147.4515 172.2685 Pyruvic (174_115) 79735.7278 79870.2467 19465.8701 12506.8484 8419.0665 2112.9820 3271.2230 6981.6820 16271.0490 49662.4928 30510.6030 98939.5636 45757.9690 93827.1763 35874.5171 5837.4975 9783.3320 4424.6775 9229.3135 91822.4758 13064.3102 86773.3537 18861.5517 90099.4825 19595.9187 Pyruvic M+1 9866.2748 10012.1355 2186.2810 1330.7845 1022.2535 202.8935 638.0345 914.7300 2028.3400 6559.8045 4214.0370 12053.3267 5838.3615 11827.8905 5007.0670 494.2310 1052.5580 567.2330 1371.6915 12070.3600 1588.0970 11066.2290 2238.2615 11290.1431 2174.7415 Pyruvic M+2 3717.5580 3674.8665 1348.5765 651.8910 460.1180 222.4005 286.2610 1021.1360 2124.8735 2074.1010 1525.4105 4177.5810 2412.4455 4073.8340 1957.5295 718.4295 1587.4395 539.6520 1387.0930 4985.4740 549.9225 4274.0965 779.9555 4178.3335 939.9305 Pyruvic M+3 570.6690 447.4360 46.6180 8131.5960 14621.5043 48776.6226 96685.7750 734.9475 381.3410 1064.3710 349.7440 405.7005 253.7825 34311.2584 71476.5817 15322.3454 697.9990 641.5240 100.0205 262.4270 Serine (390_362) 28185.2360 23870.0290 16232.6105 29117.5945 3427327.4190 1353166.2160 2100049.4410 2832661.4800 2256802.0630 2144455.5910 1345083.9810 2441904.9070 717933.2389 1777496.0770 3403958.6940 313881.7200 945370.3835 784459.6685 836490.1598 472171.0490 324010.4130 533470.3185 539943.1705 1030617.2720 991297.5135 Serine m+1 10448.3525 7685.5805 4917.5650 9446.8780 1203924.9910 470472.7720 729964.6440 999116.9785 784526.2815 740414.3190 457216.2380 853898.6310 247543.9480 615140.8610 1185218.5130 108839.9095 330522.7915 274397.0485 291510.9875 163515.0100 109835.1540 181702.5650 189263.8905 355492.4920 345517.1760 Serine m+2 4280.7415 3865.2010 2427.5890 4616.3010 557790.4845 220634.1830 340657.9120 461824.7865 375520.1730 349686.4070 216660.6425 396612.7300 116355.6620 288809.6365 553257.3295 50799.0490 155284.2910 127278.5745 134908.3255 76594.6550 51915.8395 83221.7910 87543.0085 162812.0990 158968.0570 Serine m+3 1126.9210 892.6960 555.8925 1052.0150 123702.5545 54264.6040 83723.7075 113492.3800 94892.0510 77046.3915 47883.5745 89414.1115 27145.0950 65770.0470 120893.3470 15190.6735 44441.9475 37155.5440 39233.3295 16792.1020 11651.0480 19294.5180 19118.9525 35534.1725 34726.1295 Serine M+4 95.1310 265.9895 32.5500 122.1600 29087.4695 12481.4460 20267.9415 27248.5980 22357.8540 17525.0475 11874.9930 20180.4210 7053.1445 15309.6915 27064.5775 3550.1590 10483.2155 9623.1700 8950.2250 4222.1050 3068.6180 5090.7400 5327.9510 9120.0430 8318.4575 Stearic M+0 341_129_383 60137.0679 56072.0787 73831.0341 61090.3577 58225.5355 44708.8541 48575.7127 50695.5697 48881.6754 81316.5465 90228.2684 91719.3003 58433.0970 55001.8058 200463.5290 65806.5012 85400.7921 59802.7912 63542.2283 71513.3271 51016.9898 72417.6854 69278.7410 76578.8310 61243.0135 Stearic M+1 17374.8405 16942.5470 21283.0020 18374.6355 16311.9165 12817.4700 13992.4395 15690.6395 14100.0690 24681.7150 25375.0975 25896.8067 16809.2475 15857.6619 57442.5813 19014.6050 23154.8793 16671.0895 17763.4539 19673.0849 15384.7043 19732.0593 18614.8885 21743.0574 17554.1685 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 4946.3645 4746.5905 5835.2825 4958.9665 4532.4055 3319.6614 3645.2100 4372.0530 3949.8216 5941.3238 8263.2405 7800.2025 4514.7755 4434.9848 15871.8016 5335.3890 7049.5101 4467.1740 5176.4098 5667.8452 4096.7565 5209.0779 5087.5879 5993.1527 4503.3365 Stearic M+3 1932.7325 3736.1686 1978.3120 2734.2974 1673.7840 2305.3190 3556.8266 3911.1772 3541.5965 3288.9316 Stearic M+4 503.7465 752.3940 502.3095 1291.4280 Stearic M+5 Stearic M+6 Stearic M+7 Stearic M+8 Stearic M+9 Succinic +1 1295.1165 1127.2340 415.9345 958.8980 1181.6760 1732.5580 1700.2610 2864.8510 5149.5390 1678.4980 1577.4746 2136.5405 1354.7685 3847.0855 5430.3710 1883.6570 4182.2395 2300.6280 3527.8335 9254.8415 4480.0120 6367.9365 4899.4820 5168.4710 4955.4000 Succinic +2 850.1340 731.8405 363.3924 552.9620 439.5925 1634.1790 1498.8740 2434.0520 4448.4070 15784.0535 10967.5360 3534.8300 1501.3835 1789.4670 2719.8120 1424.0735 3864.0225 1939.3120 3041.3040 7672.0140 3226.9780 4269.3685 3770.5385 1808.8465 2333.4430 Succinic (289_331) 3965.7085 3270.5580 2127.8880 2557.8610 5743.5945 7656.0730 7131.0870 10075.7570 18346.3415 4789.5415 6234.1030 8669.5760 4305.4480 17666.2365 22383.6900 6910.6970 17392.4955 9307.7755 14980.5350 34261.9900 17495.3840 25522.6080 20804.9705 18476.2090 19189.5750 Succinic +3 149.8470 964.2275 103.1835 897.5030 366.6940 307.1510 395.3065 1074.9660 353.7050 580.0165 4029.8110 294.0400 402.8975 257.5970 222.6985 747.2615 443.5745 559.0770 1706.0715 987.7950 1327.8830 585.7695 283.8945 324.9290 Succinic +4 1167.2615 1235.5095 292.7540 1206.0710 6947.7015 9041.5805 13918.0370 5341.5840 133.0080 485.9940 115.2990 19973.8045 8889.0915 11819.3010 9551.3410 Taurine 48072.7370 49699.4258 22005.7075 29194.2723 21793.1555 79017.2753 92959.4833 115528.2645 120874.4589 269444.7429 193908.1177 347628.9244 128926.0872 154720.5952 467865.5110 62468.3335 143011.0219 146865.3827 143394.5677 183675.1547 127614.9047 163053.4240 194738.5317 239981.8107 215530.6960 Taurine M+1 98296.7250 95603.3308 46527.2970 67678.6800 58052.9130 43755.6710 57145.9900 75679.0429 101445.9809 161296.9902 112550.7489 198819.7788 98336.2844 116902.4751 243130.0681 55209.7445 90414.3965 86633.5630 94220.3165 119526.9041 81700.7440 113991.0235 101234.5652 133233.8930 105861.7307 Taurine M+2 29075.1805 27741.9100 13210.4992 18911.4705 16364.6169 15916.4296 20392.3344 29323.7251 34805.4397 59692.5296 44518.1410 77600.7959 34228.8392 43339.6065 101372.9194 18672.1090 34423.0860 33434.3390 36654.5331 45007.0168 31158.1100 41609.0460 40706.4043 52644.9959 43818.6414 Threonine (404_376) 2155.0595 3266.2120 3189.1350 3765.0785 138537.0315 25945.2435 50378.1950 64428.5875 49666.4865 175741.1265 33807.6135 208621.6990 24901.7170 42108.9110 980224.1135 32751.5060 66725.3140 59797.8470 61254.7340 35799.3810 20616.5010 37042.4735 39345.4355 101235.6140 39969.5925 Threonine M+1 851.9675 1176.3610 997.1735 1095.8300 48920.1655 8592.8675 16755.9365 22934.8990 16915.3755 60664.2305 11417.8780 72033.9205 8527.5620 15760.3005 346607.7710 11161.9935 23949.2915 20603.2125 21605.1560 13005.3365 7126.4390 12842.5325 14635.1835 35520.2930 13918.1605 Threonine M+2 351.6340 400.8440 365.1735 401.2765 22075.3250 3957.8185 8122.1795 10292.7010 8613.9545 28207.9510 5400.8000 32873.5390 4100.5560 6560.0125 162567.6170 5059.1535 11380.7265 9469.7860 10068.9895 5866.7810 3383.8620 6155.4895 6594.4755 15899.3445 5780.7410 Threonine M+3 32.7144 157.2765 5052.3205 911.4040 1735.6395 2308.7165 2098.1180 6364.8535 1443.4760 8038.3400 961.6760 1653.5025 35382.6945 1157.8035 2479.0905 2048.9755 2720.4235 1307.9735 861.7950 1366.6740 1523.0990 3598.7060 1312.1475 Threonine M+4 1276.3810 92.1795 350.1960 565.9155 436.4590 1339.5475 305.4280 1625.4310 134.5000 469.4440 9105.5915 200.2970 472.9890 512.0615 379.6630 112.0830 376.1515 148.1025 595.9650 223.4930 Threonine M+5 35.7481 222.8000 215.9505 1360.3115 56.3595 83.7240 Thymine M+0 2 TBDMS 13843.5460 26391.9785 12264.7820 18807.6915 10328.9620 20690.5285 23367.9780 25612.0600 32001.8930 27939.3535 14827.1035 30765.9930 18741.9990 49179.9750 6576.1510 13189.1845 39317.7640 21832.3130 41220.4910 47897.9685 27270.7430 27992.6275 45204.3845 43645.8725 35162.5145 Thymine M+1 2 TBDMS 3149.3735 6549.9060 3048.5645 4858.3770 2207.0710 4926.4155 6126.9440 6415.6340 8386.7665 7260.6110 4295.9855 7784.1475 4856.6445 12213.7305 1877.3825 3251.5215 10527.5055 5481.6775 9940.9250 11019.5350 6691.2085 7129.0670 12197.0345 11353.0650 9250.8035 Thymine M+2 2 TBDMS 1499.1245 2766.4690 1295.0775 1849.6075 1301.2575 2370.5880 2730.0985 2688.8630 3755.4585 2888.9390 1683.7015 2860.2600 2009.0480 4878.7975 835.5060 1762.5045 3650.3425 2380.9160 4320.6095 4385.8115 2631.6495 2936.8110 5079.5390 5023.8665 3445.3990 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 489 531 244 137.1005 95.7880 1007.9245 329.2665 361.7450 369.9390 383.0675 1141.2245 312.0585 1572.4625 181.1965 472.0155 15910.5985 913.3765 927.2310 1188.3690 864.9185 539.3160 502.4740 432.4975 458.8815 1345.8540 523.3675 Tyrosine (466_302) 11844.0605 17663.4165 10058.0625 3964.2220 156518.1595 91622.5090 112454.1685 200797.2535 334273.5980 199177.0850 176899.0800 264389.2310 111548.1550 349987.1595 635829.7500 31607.5880 70370.1860 42729.7190 62438.0830 65507.9415 36239.2535 64770.1485 56421.1550 81155.2745 61688.3140 Tyrosine M+1 4694.3945 6703.4865 4049.8680 1616.6295 66059.3635 37247.5380 45402.9045 81772.9335 136816.0815 81002.3265 73845.8465 108425.1305 45267.7905 142695.2495 268789.8970 11724.7070 28530.3550 18202.4250 26104.4265 27362.1605 16004.9640 26291.6365 23335.2255 33420.3560 25176.2445 Tyrosine M+2 2210.5850 3145.0765 1639.5570 673.8810 28867.7495 16552.0360 20886.8480 36187.9355 61630.5655 37031.0750 32969.0735 47138.9035 20785.7865 64048.8820 117120.4815 5816.2340 13263.5035 7922.9490 11928.1000 11857.8035 6548.2520 11873.0235 10138.4095 14576.9320 11523.4035 Tyrosine M+3 426.4045 986.1690 507.6415 124.0855 8021.6710 4327.7500 5834.1140 10283.8150 16109.1755 9553.5710 9099.3140 13906.4420 5795.1845 16846.4885 30844.1720 1480.5695 3566.9220 2351.7415 3074.7645 3360.2305 2161.2925 3189.5310 2926.1010 4499.3475 3097.2700 Tyrosine M+4 128.5725 98.3710 44.3069 51.6371 1711.0430 1013.2675 1446.7225 2494.1605 4133.1505 2252.9020 2214.4840 3264.0345 1127.5570 4254.1620 7952.8190 226.0285 770.9140 611.6420 801.1725 698.8560 670.1245 661.6505 982.8285 896.3260 767.0700 Tyrosine M+5 207.4475 79.1575 643.5245 349.4775 375.5470 908.0310 1127.4820 1072.4360 793.6620 1770.7240 319.8965 1144.9580 3342.9193 183.3220 568.4105 526.4460 478.0690 719.0415 276.4280 646.2800 802.6840 617.4680 494.2615 Uracil M+0 69808.3980 73261.7605 91823.3925 80277.6096 84570.5930 36218.8340 54842.2945 53991.0610 43183.8185 50181.6085 83459.0085 62420.7770 48636.3670 37539.7880 56316.4620 43497.4010 49642.8670 45577.1795 57787.4180 50139.0881 101270.4145 50303.9610 58862.8855 55069.7635 72531.7121 Uracil M+1 15889.7610 19056.0670 21641.4485 19425.1495 19009.7940 9104.8725 13425.7210 12637.5495 11279.8980 12054.0905 21371.6865 16345.3770 11903.6275 9375.9330 14058.1740 11027.8185 12746.8840 11694.5780 14312.8285 12559.5355 24539.1620 12345.0465 15665.5530 13741.8720 18127.7370 Uracil M+2 6731.4965 7855.5530 8852.1080 8052.1155 8092.1500 3394.2270 5428.6575 5496.1815 4574.2485 5193.8655 8331.2395 6499.8155 4842.9020 3682.0350 5858.9915 4737.4465 5201.7195 4697.2385 5400.1385 4618.0500 9939.9560 5105.1240 5898.5475 5355.7210 7389.1495 Uracil M+3 1106.2501 1535.8430 1425.0430 1525.1790 1237.7613 521.5207 803.2828 617.6026 753.8089 898.7717 927.4845 1110.0911 638.3375 594.0402 857.3189 614.3984 643.8112 599.2591 874.4419 865.7207 1922.1515 1028.2784 906.6749 687.7727 879.2386 Uracil M+4 253.5353 241.6130 290.9080 217.4920 133.2695 41.7280 115.5525 154.6795 120.7605 248.4895 140.9133 229.8800 123.3645 159.6951 112.6230 52.7310 178.7550 149.8270 219.7299 70.3635 175.7343 168.0842 Urea (231_ 273) 13138.6465 12887.9025 8408.4195 14076.6265 13720.1315 10722.4400 9994.5060 15478.1110 45276.8745 15196.8385 14467.0075 14042.2660 9586.7910 18453.1180 20847.7130 12029.7600 16429.3750 12298.1965 16771.6320 12193.6945 11051.5005 13415.8710 16411.3215 19648.2575 12809.7575 Urea 3 M+1 Urea 3 M+2 Urea 3 M+3 Urea 3-TBDMS (?) Urea (M+1) 2941.6775 3313.5860 1584.6430 3200.5800 2939.2279 1637.6665 2320.5540 4364.9985 10354.8385 2648.7612 3755.5426 3838.8830 2133.8985 4815.7295 6255.3545 2376.2520 2689.1875 2577.0245 3551.7685 2813.2614 1847.8245 3751.6045 3763.5230 4591.9555 3136.5080 Urea (M+2) 1158.9450 1086.2560 638.5235 1052.0860 1167.5125 857.5725 961.1205 1520.8745 4260.0610 1143.4500 1118.8564 1145.5875 867.6710 1995.8770 1876.1975 888.6625 1297.0445 1168.9555 1857.0645 1156.5645 842.7760 1304.3180 1522.5035 1805.8110 1221.4685 Urea (M+3) 259.2905 89.5660 203.1705 238.6620 555.2640 102.2070 103.5090 127.0355 97.6500 164.0520 467.2575 98.0525 181.0550 71.0105 48.1740 138.0120 128.7700 72.6405 Uric acid (576_395_511) 474.4230 418.8005 249.1165 912.2835 579.5225 438.0790 921.5705 2411.4095 538.1260 694.5040 880.3160 107.7405 1620.4560 611.3090 332.5095 325.4220 831.8590 486.1375 175.3210 712.0120 528.1045 977.2640 991.4320 574.0400 Uric acid M+1 200.6515 474.2105 273.4465 570.3815 1221.1620 358.2570 192.8310 425.7740 648.4090 130.3885 180.1140 256.3860 310.4545 228.3215 407.0895 359.3860 430.4960 297.7505 Uric Acid M+2 96.4205 493.3600 74.8650 340.1175 163.4575 155.0055 Uric Acid M+3 Uric Acid M+4 Valine (288) 36067.1860 53451.9045 22070.0170 47251.2035 175386.2095 113134.5160 143030.3965 259476.6655 430108.1955 282878.8630 201056.7930 327192.8270 146841.4330 398408.5670 703523.1880 48126.4585 109817.5335 67421.5440 99730.2375 104963.6455 57925.0010 92428.3660 86424.9045 114185.4505 90665.9795 Valine M+1 8800.6085 13528.1005 5198.5535 12537.6445 43537.2075 27698.3415 35932.1425 64210.4350 107796.8395 70760.4665 49799.5965 79623.4115 34891.0550 100239.4955 175786.8120 12274.0570 28438.1810 16882.7950 24327.6270 27158.6810 14626.3365 24378.1110 22511.0350 28582.9085 21380.2450 Valine M+2 6097.9145 13148.4845 6073.1975 12292.5660 25732.3505 13089.2150 19768.2495 33621.8745 50427.1555 38472.6145 26071.9925 46996.4355 18529.8855 58194.2995 116754.3090 6605.2645 14059.8650 7559.5830 13287.1730 16847.2225 6658.2575 17459.3430 11830.8785 30064.3350 11547.0915 Valine M+3 1243.1245 3233.5310 1337.3370 2298.6015 4728.1590 2021.6215 3612.8035 6100.3420 9580.1090 7713.4235 4581.8805 7957.0330 3173.3840 11122.1890 22061.6465 1207.4110 2402.7705 1324.3985 2111.8660 3267.0845 1216.5950 3529.1100 1949.4440 6196.4235 2079.7575 Valine M+4 182.0660 795.9885 375.0530 867.4880 1014.7460 311.6470 935.2115 1763.1625 2440.0020 1690.0910 1427.4785 2215.1120 1059.3765 3085.7815 6480.0180 317.5210 648.4145 419.2050 569.8090 925.8710 88.6080 863.3775 510.7750 1976.7245 648.7370 Valine M+5 90.1635 89.9760 743.9345 3050.3205 11502.5955 16753.0325 245.6915 358.9720 272.6035 1075.5985 6675.8815 13482.7310 2197.1755 12832.6820 67.3785 112.0585 157.2740 Valine M+6 86.5830 370.6840 2247.0720 3237.8855 134.1605 1428.1700 2955.2765 474.5115 2712.7075 Xanthine 3TBDMS M+0 Xanthine 3TBDMS M+1 Xanthine 3TBDMS M+2 Xanthine 3TBDMS M+3 Xanthine 3TBDMS M+4 Xanthine 3TBDMS M+5 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 AsparticM+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 Linoelaidic M0 337,129,379 Linoelaidic M1 Linoelaidic M2 Linoelaidic M3 Linoelaidic M4 Linoelaidic M5 Linoelaidic M6 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 Palmitelaidic acid M+0 311, 129,353 Palmitelaidic acid M+1 Palmitelaidic acid M+10 Palmitelaidic acid M+11 Palmitelaidic acid M+12 Palmitelaidic acid M+13 Palmitelaidic acid M+14 Palmitelaidic acid M+15 Palmitelaidic acid M+16 Palmitelaidic acid M+2 Palmitelaidic acid M+3 Palmitelaidic acid M+4 Palmitelaidic acid M+5 Palmitelaidic acid M+6 Palmitelaidic acid M+7 Palmitelaidic acid M+8 Palmitelaidic acid M+9 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