#METABOLOMICS WORKBENCH WangZC_20190106_225359 DATATRACK_ID:1595 STUDY_ID:ST001167 ANALYSIS_ID:AN001929 PROJECT_ID:PR000779 VERSION 1 CREATED_ON April 9, 2019, 6:10 pm #PROJECT PR:PROJECT_TITLE Comprehensive Profiling by Non-targeted Stable Isotope Tracing Capillary PR:PROJECT_TITLE Electrophoresis-Mass Spectrometry PR:PROJECT_SUMMARY Prostate cell RWPE1 and prostate cancer cell VCaP were labeled with 13C6-Glucose PR:PROJECT_SUMMARY for 6 time points 0h, 0.25h, 4h, 12h, 24h and 6 days. Then CE-MS based PR:PROJECT_SUMMARY metabolomics analysis were peformed. PR:INSTITUTE Dalian Institute Of Chemical Physics, Chinese Academy Of Sciences PR:DEPARTMENT Group, 1808 PR:LAST_NAME Wang PR:FIRST_NAME Zhichao PR:ADDRESS 457, Zhongshan Road, Dalian, Shenyang PR:EMAIL wangzc05@dicp.ac.cn PR:PHONE +86-15998625250 PR:PROJECT_COMMENTS A Novel Tool Complementing Metabolomics Analyses of Polar Metabolites #STUDY ST:STUDY_TITLE Comprehensive Profiling by Non-targeted Stable Isotope Tracing Capillary ST:STUDY_TITLE Electrophoresis-Mass Spectrometry ST:STUDY_SUMMARY We developed a stable-isotope tracing capillary electrophoresis (CE)-MS ST:STUDY_SUMMARY metabolomics approach to cover polar metabolites as well as isotopologues in a ST:STUDY_SUMMARY non-targeted way. An in-house developed software enables high throughput ST:STUDY_SUMMARY processing of complex multi-dimensional data. The practicability is demonstrated ST:STUDY_SUMMARY analysing 13C-U-glucose exposed prostate cancer and non-cancer cells. ST:INSTITUTE Dalian Institute Of Chemical Physics, Chinese Academy Of Sciences ST:LAST_NAME Wang ST:FIRST_NAME Zhichao ST:ADDRESS 457, Zhongshan Road ST:EMAIL wangzc05@dicp.ac.cn ST:PHONE +86-15998625250 ST:STUDY_COMMENTS Comprehensive Profiling by Non-targeted Stable Isotope Tracing Capillary ST:STUDY_COMMENTS Electrophoresis-Mass Spectrometry - A Novel Tool Complementing Metabolomics ST:STUDY_COMMENTS Analyses of Polar Metabolites #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 - 12RWPE1_0-1 Cell lines:RWPE1 | Time points:0h SUBJECT_SAMPLE_FACTORS - 12RWPE1_0-2 Cell lines:RWPE1 | Time points:0h SUBJECT_SAMPLE_FACTORS - 12RWPE1_0-3 Cell lines:RWPE1 | Time points:0h SUBJECT_SAMPLE_FACTORS - 12RWPE1_0-4 Cell lines:RWPE1 | Time points:0h SUBJECT_SAMPLE_FACTORS - 13RWPE1_0.25-2 Cell lines:RWPE1 | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13RWPE1_0.25-3 Cell lines:RWPE1 | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13RWPE1_0.25-4 Cell lines:RWPE1 | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13RWPE1_4-2 Cell lines:RWPE1 | Time points:4h SUBJECT_SAMPLE_FACTORS - 13RWPE1_4-3 Cell lines:RWPE1 | Time points:4h SUBJECT_SAMPLE_FACTORS - 13RWPE1_4-4 Cell lines:RWPE1 | Time points:4h SUBJECT_SAMPLE_FACTORS - 13RWPE1_12-1 Cell lines:RWPE1 | Time points:12h SUBJECT_SAMPLE_FACTORS - 13RWPE1_12-2 Cell lines:RWPE1 | Time points:12h SUBJECT_SAMPLE_FACTORS - 13RWPE1_12-3 Cell lines:RWPE1 | Time points:12h SUBJECT_SAMPLE_FACTORS - 13RWPE1_12-4 Cell lines:RWPE1 | Time points:12h SUBJECT_SAMPLE_FACTORS - 13RWPE1_24-1 Cell lines:RWPE1 | Time points:24h SUBJECT_SAMPLE_FACTORS - 13RWPE1_24-2 Cell lines:RWPE1 | Time points:24h SUBJECT_SAMPLE_FACTORS - 13RWPE1_24-3 Cell lines:RWPE1 | Time points:24h SUBJECT_SAMPLE_FACTORS - 13RWPE1_24-4 Cell lines:RWPE1 | Time points:24h SUBJECT_SAMPLE_FACTORS - 13RWPE1_P3-1 Cell lines:RWPE1 | Time points:6days SUBJECT_SAMPLE_FACTORS - 13RWPE1_P3-2 Cell lines:RWPE1 | Time points:6days SUBJECT_SAMPLE_FACTORS - 13RWPE1_P3-3 Cell lines:RWPE1 | Time points:6days SUBJECT_SAMPLE_FACTORS - 13RWPE1_P3-4 Cell lines:RWPE1 | Time points:6days SUBJECT_SAMPLE_FACTORS - 12VCaP_0-1 Cell lines:VCaP | Time points:0h SUBJECT_SAMPLE_FACTORS - 12VCaP_0-2 Cell lines:VCaP | Time points:0h SUBJECT_SAMPLE_FACTORS - 12VCaP_0-3 Cell lines:VCaP | Time points:0h SUBJECT_SAMPLE_FACTORS - 12VCaP_0-4 Cell lines:VCaP | Time points:0h SUBJECT_SAMPLE_FACTORS - 13VCaP_0.25-1 Cell lines:VCaP | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13VCaP_0.25-2 Cell lines:VCaP | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13VCaP_0.25-3 Cell lines:VCaP | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13VCaP_0.25-4 Cell lines:VCaP | Time points:0.25h SUBJECT_SAMPLE_FACTORS - 13VCaP_4-1 Cell lines:VCaP | Time points:4h SUBJECT_SAMPLE_FACTORS - 13VCaP_4-2 Cell lines:VCaP | Time points:4h SUBJECT_SAMPLE_FACTORS - 13VCaP_4-3 Cell lines:VCaP | Time points:4h SUBJECT_SAMPLE_FACTORS - 13VCaP_4-4 Cell lines:VCaP | Time points:4h SUBJECT_SAMPLE_FACTORS - 13VCaP_12-1 Cell lines:VCaP | Time points:12h SUBJECT_SAMPLE_FACTORS - 13VCaP_12-2 Cell lines:VCaP | Time points:12h SUBJECT_SAMPLE_FACTORS - 13VCaP_12-3 Cell lines:VCaP | Time points:12h SUBJECT_SAMPLE_FACTORS - 13VCaP_12-4 Cell lines:VCaP | Time points:12h SUBJECT_SAMPLE_FACTORS - 13VCaP_24-1 Cell lines:VCaP | Time points:24h SUBJECT_SAMPLE_FACTORS - 13VCaP_24-2 Cell lines:VCaP | Time points:24h SUBJECT_SAMPLE_FACTORS - 13VCaP_24-3 Cell lines:VCaP | Time points:24h SUBJECT_SAMPLE_FACTORS - 13VCaP_24-4 Cell lines:VCaP | Time points:24h SUBJECT_SAMPLE_FACTORS - 13VCaP_P3-1 Cell lines:VCaP | Time points:6days SUBJECT_SAMPLE_FACTORS - 13VCaP_P3-2 Cell lines:VCaP | Time points:6days SUBJECT_SAMPLE_FACTORS - 13VCaP_P3-3 Cell lines:VCaP | Time points:6days SUBJECT_SAMPLE_FACTORS - 13VCaP_P3-4 Cell lines:VCaP | Time points:6days #COLLECTION CO:COLLECTION_SUMMARY cells were grown in RPMI 1640 medium containing 2 g/L glucose with 10% dFBS, and CO:COLLECTION_SUMMARY were harvested at 80% confluence. One hour before the isotope switch, the medium CO:COLLECTION_SUMMARY was aspirated and replaced with fresh unlabeled medium[1]. Subsequently, VCaP CO:COLLECTION_SUMMARY and RWPE-1 were cultured in RPMI 1640 medium with 2 g/L [U−13C]-glucose and CO:COLLECTION_SUMMARY 10% dFBS for 0 h, 0.25 h, 4 h, 12 h, 24 h and long-term for 6 days performing CO:COLLECTION_SUMMARY thereby 3 passages. 10 cm petri dish with 10 mL of media was used for each CO:COLLECTION_SUMMARY sample, and 4 independent biological replicates were prepared for the labeling CO:COLLECTION_SUMMARY experiments. Unlabeled samples were treated in the same way with medium CO:COLLECTION_SUMMARY containing unlabeled glucose. After the cultures have been grown for the CO:COLLECTION_SUMMARY targeted amount of time, the medium was aspirated completely, then cells were CO:COLLECTION_SUMMARY washed thrice with 5% D-mannitol solution, followed by inactivation with liquid CO:COLLECTION_SUMMARY nitrogen immediately. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY One hour before the isotope switch, the medium was aspirated and replaced with TR:TREATMENT_SUMMARY fresh unlabeled medium[1]. Subsequently, VCaP and RWPE-1 were cultured in RPMI TR:TREATMENT_SUMMARY 1640 medium with 2 g/L [U−13C]-glucose and 10% dFBS for 0 h, 0.25 h, 4 h, 12 TR:TREATMENT_SUMMARY h, 24 h and long-term for 6 days performing thereby 3 passages. 10 cm petri dish TR:TREATMENT_SUMMARY with 10 mL of media was used for each sample, and 4 independent biological TR:TREATMENT_SUMMARY replicates were prepared for the labeling experiments. Unlabeled samples were TR:TREATMENT_SUMMARY treated in the same way with medium containing unlabeled glucose. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After the cultures have been grown for the targeted amount of time, the medium SP:SAMPLEPREP_SUMMARY was aspirated completely, then cells were washed thrice with 5% D-mannitol SP:SAMPLEPREP_SUMMARY solution, followed by inactivation with liquid nitrogen immediately. Cells were SP:SAMPLEPREP_SUMMARY handled on ice during the preparation. 1 mL of precooled methanol, containing SP:SAMPLEPREP_SUMMARY 13.3 μM of MetS and CSA, was added to each cell culture dish. Cells were SP:SAMPLEPREP_SUMMARY harvested using a cell scraper, and transferred into a 5 mL tube. Then, 1 mL of SP:SAMPLEPREP_SUMMARY chloroform was added and vortexed for 5 min, followed by 400 μL of Milli-Q SP:SAMPLEPREP_SUMMARY water and 10 min of vortexing. After 5 min of standing, the mixture was SP:SAMPLEPREP_SUMMARY centrifuged to form a two-phase system (10,000 g, 4 °C, 15 min). The upper SP:SAMPLEPREP_SUMMARY layer was transferred and centrifugally filtered through a Millipore 5-kDa SP:SAMPLEPREP_SUMMARY cutoff filter (USA) (13,000 g, 3h at 4°C). The filtrate was dried and stored at SP:SAMPLEPREP_SUMMARY -80 °C. Finally, the upper extract was dissolved in Milli-Q water containing 50 SP:SAMPLEPREP_SUMMARY μM of 3-AP, DPA, DHD and TMA for capillary electrophoresis-time of flight mass SP:SAMPLEPREP_SUMMARY spectrometry (CE-TOF/MS) analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE CE CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME a fused silica capillary (50 µm i.d. × 80 cm) CH:FLOW_RATE a positive voltage of 27 kV CH:COLUMN_TEMPERATURE 20 CH:SOLVENT_A 1 M formic acid CH:INJECTION_TEMPERATURE 20 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6224 TOF MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS nebulizer pressure of 5 psig, dry gas temperature of 300 °C, nitrogen flow of 7 MS:MS_COMMENTS L/min, capillary voltage of 4 kV, fragmentor of 105 V, skimmer of 50 V, Oct RFV MS:MS_COMMENTS of 650 V, acquisition rate of 1.5 spectra/s and mass range of 60-1,000 were MS:MS_COMMENTS utilized. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative intensity after normalization MS_METABOLITE_DATA_START Samples 12RWPE1_0-1 12RWPE1_0-2 12RWPE1_0-3 12RWPE1_0-4 13RWPE1_0.25-2 13RWPE1_0.25-3 13RWPE1_0.25-4 13RWPE1_4-2 13RWPE1_4-3 13RWPE1_4-4 13RWPE1_12-1 13RWPE1_12-2 13RWPE1_12-3 13RWPE1_12-4 13RWPE1_24-1 13RWPE1_24-2 13RWPE1_24-3 13RWPE1_24-4 13RWPE1_P3-1 13RWPE1_P3-2 13RWPE1_P3-3 13RWPE1_P3-4 12VCaP_0-1 12VCaP_0-2 12VCaP_0-3 12VCaP_0-4 13VCaP_0.25-1 13VCaP_0.25-2 13VCaP_0.25-3 13VCaP_0.25-4 13VCaP_4-1 13VCaP_4-2 13VCaP_4-3 13VCaP_4-4 13VCaP_12-1 13VCaP_12-2 13VCaP_12-3 13VCaP_12-4 13VCaP_24-1 13VCaP_24-2 13VCaP_24-3 13VCaP_24-4 13VCaP_P3-1 13VCaP_P3-2 13VCaP_P3-3 13VCaP_P3-4 Factors Cell lines:RWPE1 | Time points:0h Cell lines:RWPE1 | Time points:0h Cell lines:RWPE1 | Time points:0h Cell lines:RWPE1 | Time points:0h Cell lines:RWPE1 | Time points:0.25h Cell lines:RWPE1 | Time points:0.25h Cell lines:RWPE1 | Time points:0.25h Cell lines:RWPE1 | Time points:4h Cell lines:RWPE1 | Time points:4h Cell lines:RWPE1 | Time points:4h Cell lines:RWPE1 | Time points:12h Cell lines:RWPE1 | Time points:12h Cell lines:RWPE1 | Time points:12h Cell lines:RWPE1 | Time points:12h Cell lines:RWPE1 | Time points:24h Cell lines:RWPE1 | Time points:24h Cell lines:RWPE1 | Time points:24h Cell lines:RWPE1 | Time points:24h Cell lines:RWPE1 | Time points:6days Cell lines:RWPE1 | Time points:6days Cell lines:RWPE1 | Time points:6days Cell lines:RWPE1 | Time points:6days Cell lines:VCaP | Time points:0h Cell lines:VCaP | Time points:0h Cell lines:VCaP | Time points:0h Cell lines:VCaP | Time points:0h Cell lines:VCaP | Time points:0.25h Cell lines:VCaP | Time points:0.25h Cell lines:VCaP | Time points:0.25h Cell lines:VCaP | Time points:0.25h Cell lines:VCaP | Time points:4h Cell lines:VCaP | Time points:4h Cell lines:VCaP | Time points:4h Cell lines:VCaP | Time points:4h Cell lines:VCaP | Time points:12h Cell lines:VCaP | Time points:12h Cell lines:VCaP | Time points:12h Cell lines:VCaP | Time points:12h Cell lines:VCaP | Time points:24h Cell lines:VCaP | Time points:24h Cell lines:VCaP | Time points:24h Cell lines:VCaP | Time points:24h Cell lines:VCaP | Time points:6days Cell lines:VCaP | Time points:6days Cell lines:VCaP | Time points:6days Cell lines:VCaP | Time points:6days 3-AP 424808.6816 395157.7919 418790.7508 382971.5318 433676.3795 416869.8742 436457.5858 328602.3373 437609.306 424489.7762 405080.1049 398255.0795 399337.3396 383957.6677 396972.3093 367626.3505 349820.6726 375950.5495 546095.272 589958.5444 588586.0618 568578.7054 380590.9449 403062.7402 429513.7488 445321.5402 420948.8557 410909.0565 408914.2545 408698.5841 454823.2879 435727.1744 379932.6807 412981.2227 410604.495 401340.9412 409884.4372 369113.9019 380068.3766 325272.6235 355928.7757 332970.8114 360379.6387 373039.1773 389576.0259 331544.2781 Spermine_M+0 3475.087327 1330.303654 2007.453678 1781.643005 2408.104169 1607.967582 2729.46046 2623.483945 0 2336.507099 3170.085902 2445.50228 1646.720471 3136.951817 3596.144433 2609.77745 3113.474529 4164.106642 3148.365944 2854.418027 3549.88032 1774.494847 0 4238.546896 7013.623884 1716.149215 13474.47608 8957.960787 6597.457881 6288.358603 14991.83464 11441.82928 0 1923.910581 0 0 1817.160119 1909.514826 3417.120614 2626.73 1639.031713 2254.038478 0 0 0 0 Spermine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2092.805519 0 0 0 2187.442892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermidine_M+0 24561.79668 17906.43638 19658.06004 19880.74417 12209.47762 9869.294675 16405.66325 22684.4599 14761.74475 20979.13066 32254.29505 33522.65656 24205.44493 34064.67775 35643.33715 32590.86063 34478.87408 33123.46111 26853.02185 27546.43451 22552.9363 19737.32811 5805.115662 17937.3199 22706.61621 8015.260628 42046.29123 34574.11905 22502.953 21263.65534 52408.62031 54157.7571 35718.6964 40294.24102 20539.08891 24056.61683 27847.88233 38114.9236 37384.2816 20248.21955 25658.62797 32224.98415 28416.22011 26517.91606 15037.27601 16275.66059 Spermidine_M+1 2773.174379 0 2016.116961 2124.28325 2012.504836 0 2907.249508 2324.134031 0 2288.097339 3451.076886 2223.932095 2252.222565 3347.491005 3432.100726 2883.314927 3277.864482 2886.844297 2916.057926 3191.347298 2889.339255 2033.985176 0 1251.238073 1784.639299 0 3355.766243 2626.183985 2430.487251 1810.718538 5080.620199 4483.684705 3564.365201 4260.700366 2460.029664 1969.681547 2901.854522 4555.673246 3491.441995 2438.368167 2699.460996 3685.720526 2860.484111 3549.547002 1245.707661 1309.724885 Spermidine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1867.260011 0 1389.420133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermidine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermidine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermidine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermidine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Spermidine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Putrescine_M+0 30473.07242 21090.50971 27210.26093 20306.4858 28762.9672 21402.4433 27078.99448 115125.6466 130432.9185 123601.9342 50184.14899 58170.28894 39375.35568 51636.2101 31681.13327 47341.09161 44121.51309 33985.57685 47679.64213 47448.55802 46839.89032 54981.9652 0 5388.266373 7072.628905 4356.858478 13568.71818 14062.54496 13521.10269 0 59074.70511 62722.68816 53740.67221 80406.30058 36393.66273 36848.19982 33601.85229 39714.10915 6946.566235 9123.163478 6946.523283 10272.84876 31202.28911 32668.98813 35056.11071 37646.2168 Putrescine_M+1 2255.046547 0 0 0 0 1785.020025 2344.181717 6641.004526 7593.313068 5842.052273 2853.479395 4856.557248 2310.394032 3836.144678 2618.820885 4548.110806 2436.242988 3519.543405 2340.872368 3516.219582 3138.168325 3180.349003 0 0 0 0 0 0 0 0 3680.658153 3279.343412 3678.08939 4434.4315 2075.175701 1767.408152 0 3134.019244 0 0 0 0 0 0 3279.580795 3487.943863 Putrescine_M+2 0 0 0 0 0 0 0 0 0 0 0 3096.330201 0 0 2288.668644 0 0 0 5433.119499 0 5617.297858 4775.718487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Putrescine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1748.940803 1698.51792 1228.354753 2198.653059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Putrescine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+0 2663.625823 1901.734156 2484.820798 4236.242693 1951.278961 0 4705.795892 6775.034028 5276.049593 5476.655997 2446.820838 2320.70342 1373.777319 2238.860638 2990.242029 2793.063588 3211.881689 2103.973044 8666.22584 1989.574922 2135.780691 2409.998013 3798.744473 2679.342104 2688.165151 2872.932906 3490.156127 4048.670671 3542.78446 1985.390366 2167.140725 2606.63182 2823.244843 3595.50338 5299.780195 4086.445858 4204.410803 3337.795088 1756.758766 1574.666725 1313.468406 4552.521427 4930.179038 6859.71463 3804.407121 4618.371649 N8-Acetylspermidine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+2 0 0 0 0 0 0 0 1825.366941 0 0 1869.161556 2693.135721 1867.543161 6415.465147 4481.100285 2661.36167 3339.894949 2427.50587 7905.531664 2316.187634 2299.455538 1922.771094 0 0 0 0 0 0 0 0 3319.584347 0 2591.472888 0 4191.961366 4173.417478 3400.085609 3993.19659 2219.987563 2770.963448 3858.795966 1768.307883 5177.616077 2134.481895 5067.964379 4895.824462 N8-Acetylspermidine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N8-Acetylspermidine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+0 9477.948092 9162.065648 7405.765968 9038.746802 10714.97853 10593.1019 13837.65624 11494.67632 10732.32945 11658.06285 11254.44088 12059.40239 9662.43962 15024.58949 18157.12302 13901.19506 13587.27419 15127.1641 3347.334929 4428.41712 4603.529871 4316.808052 9509.033244 8499.43515 8086.867619 8769.188866 11274.48929 10391.4938 10158.63741 10390.95096 13198.83813 14074.61525 10268.59417 12805.05665 11719.90405 11492.26655 12154.65927 9695.23162 10250.07751 7203.594737 8369.142137 7955.118752 4294.785737 4725.81438 3807.617742 4979.133033 Thiamine_M+1 0 1475.013679 0 1826.750206 1509.254255 0 1930.467629 1291.019562 0 2024.894441 1430.739263 1984.130769 2201.339497 2418.298829 2832.193474 1931.456596 2338.954433 2350.841544 0 0 0 0 1724.181618 0 0 0 1609.314607 2160.164715 1459.406864 1241.083025 2330.180553 1953.596736 1505.944864 2019.239438 1965.370074 1865.436681 2476.188343 0 1370.237802 1437.146615 1293.416867 0 0 0 0 0 Thiamine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thiamine_M+12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine_M+0 95099.48504 75660.61401 79592.91229 82786.53349 98528.11245 89717.39437 109204.5127 80242.81106 91522.9706 88370.76517 108234.7944 102471.708 81636.15852 139874.0374 281529.5895 184559.9716 193482.6108 238372.1153 44094.13688 50387.33484 43344.92602 34328.13683 60820.24506 30453.1777 26675.74525 29467.91594 24504.67443 26741.50395 25726.23301 27027.81865 15519.90967 15479.30245 15345.79034 17164.39089 57287.27493 68756.07643 47548.13635 23349.03444 51000.25775 39275.35144 46789.66805 45329.1083 18535.22791 22030.15833 24504.3977 25027.97255 Ornithine_M+1 6926.706004 4573.751378 5153.943307 5117.23 6934.114617 6493.225195 6710.473047 5946.031527 5958.147991 5581.10701 8283.167574 6548.202995 4864.488931 9534.383244 19526.4928 12399.71999 13522.6233 14857.89468 3435.240838 3479.059794 3598.416778 2626.858062 3955.42113 2170.879785 1920.475775 2797.574173 0 2702.317206 1940.146111 2235.145366 0 0 0 0 3047.523367 4434.497979 3966.240625 1950.800221 3719.406261 2205.043152 2828.476185 3333.401883 0 0 0 1630.152318 Ornithine_M+2 0 0 0 0 0 0 1801.374814 4360.617234 4088.318183 5916.242956 7387.805215 9491.400915 7212.873361 9392.898658 18313.08391 9755.354448 9619.743169 12282.61114 0 0 0 34309.37992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine_M+3 0 0 0 0 0 0 0 0 0 0 0 2398.844203 0 1370.239833 4178.726118 2155.044748 0 2447.15312 0 0 3902.213996 3133.34879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3122.07959 0 0 1491.891182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ornithine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Choline_M+0 220083.7604 190930.3675 202250.5784 194229.9482 236216.1855 222336.5144 258140.9541 242001.3186 237709.2118 240437.2509 222572.5331 228343.9431 211226.8259 247031.4052 281883.4684 228657.1979 237270.0197 241813.043 212980.8175 221319.7937 231616.16 182990.9907 414999.8194 317276.5681 351258.6359 373348.9205 413493.398 450995.7515 409782.0558 441108.202 543535.3011 612029.9342 513379.1669 558333.5307 441091.0307 480180.8048 532164.6108 550620.335 606688.0676 484227.7525 478675.8289 469469.1784 343156.9199 342906.643 300947.1188 345168.2548 Choline_M+1 13448.00763 10240.58236 11913.73335 12588.63193 14239.80615 14766.53352 16737.18671 14869.80206 14399.03136 14256.79248 14616.30281 14617.03625 12514.23289 14924.68965 18129.727 13381.46859 13578.4344 13992.46898 12496.81612 13207.96782 13454.32822 11588.06204 25872.2218 18614.36467 19312.91617 23053.85759 23874.20226 27763.80542 24355.22935 27243.17941 33243.38152 34008.11644 30261.83809 30773.83853 27293.46952 27304.93056 30868.1495 31037.9862 34186.2347 28755.02174 29614.11345 28221.8761 20533.12735 20815.91859 18094.40741 20313.05355 Choline_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1740.872799 0 0 0 0 0 0 0 0 1609.369517 0 0 1697.672721 0 0 0 2366.951705 2759.047523 1796.857001 1851.086544 2295.432287 1864.454649 1600.937202 2141.674693 2712.365912 1818.634414 2161.21577 1897.480957 0 0 0 0 Choline_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Choline_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Choline_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lys_M+0 171370.7401 144111.6306 142712.3146 158823.2895 187347.9789 171615.5371 222713.8954 152753.63 147913.568 143160.3019 161698.6413 149215.8476 143058.4227 172997.3175 279824.4116 166119.0261 181371.4894 211886.8782 87346.44477 93699.69548 83143.38901 75060.83271 134763.8731 87429.00864 93904.75961 106126.0516 109092.2638 102287.2715 107626.8863 109582.3389 100340.5315 116133.9117 97012.92123 114876.8738 113985.366 119815.2517 102577.0462 84083.20753 110525.804 79491.27847 104253.3756 95496.88281 41279.70046 50286.48889 47357.52044 50161.10724 Lys_M+1 12651.76917 12832.50016 11237.20786 11826.84028 13698.97288 13051.22643 17897.73564 11798.12979 11609.59901 11043.4466 12459.02908 11670.71512 11640.06125 12806.14786 20435.35106 12324.14809 15161.9193 15655.24064 6300.976683 6921.26639 6568.38783 6460.684367 10364.18782 6800.937515 6279.863107 8127.682284 8673.157976 8276.596628 7803.622857 8992.598335 7225.536865 7933.271234 7717.696886 8449.681178 8513.679686 8026.551228 8837.899633 6066.80798 9422.713882 6301.176958 8253.583751 8476.386887 3480.819468 4625.777475 3455.588581 4163.703916 Lys_M+2 0 0 0 0 0 2636.128182 0 6727.196909 3544.902143 0 4045.319407 7713.765615 0 0 5712.426616 3856.623509 3122.098804 0 0 0 0 0 0 0 0 2698.99865 3481.588485 0 0 2343.175112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lys_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lys_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lys_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5489.859565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lys_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Aminocyclopropane-1-carboxylic acid_M+0 4532.921963 3831.196848 4802.287967 3878.869379 0 0 0 0 0 5840.471318 0 0 2808.230409 4502.504793 4357.813313 3701.932167 3852.848691 5084.901505 0 0 0 5002.468777 3652.110646 4343.153955 0 1971.234935 6295.403618 3636.063373 5219.013343 5068.727236 6825.405929 6914.337205 6916.801965 6498.798526 6201.367107 6600.833055 5841.061493 5140.007313 0 3428.606464 0 0 3863.394125 3669.908267 0 0 1-Aminocyclopropane-1-carboxylic acid_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Aminocyclopropane-1-carboxylic acid_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Aminocyclopropane-1-carboxylic acid_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2296.693112 0 0 0 0 0 0 1-Aminocyclopropane-1-carboxylic acid_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+0 22820.77108 19775.58396 18433.12155 17521.44676 22067.29422 21243.40191 23445.02743 16569.40876 15794.8496 16019.18449 5636.428945 5856.70456 4754.854808 6584.168003 3563.902346 2976.860123 3287.600599 3226.944711 0 0 0 0 18463.50489 15732.12351 18365.2666 14009.17534 35258.74031 19475.34463 18196.64251 20940.62961 27082.08078 27216.74573 24854.60258 26966.5818 9431.105696 9642.170945 9755.923508 8979.71326 2539.750541 0 1988.42751 2716.331443 0 0 0 0 S-Adenosylmethionine_M+1 4127.886725 3673.062675 3568.795658 3394.86949 4374.769376 4809.310233 3762.557194 3000.720829 2978.748397 2501.859808 0 0 0 1433.666113 0 0 0 0 0 0 0 0 3118.741246 3453.318298 3211.468812 2874.279104 6831.712348 2666.903887 3435.472245 3689.300967 4467.245054 5292.827886 4907.445691 5703.123337 0 2454.791028 0 1635.994198 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1418.519414 0 0 1297.068498 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+5 0 0 0 0 0 0 0 6726.455697 6533.309479 6683.062836 10109.34987 10520.02114 7891.225066 11960.67752 15142.11675 11970.2193 12475.75562 13284.48136 10673.12281 11927.97177 11688.99951 9210.209243 0 0 0 0 0 0 0 0 11335.23582 12607.57804 11658.52524 11482.48923 14488.12829 16490.04897 14243.47767 12428.03763 10267.85129 4140.850456 9966.858838 10638.86782 11462.71952 7980.067342 7103.255646 7709.187336 S-Adenosylmethionine_M+6 0 0 0 0 0 0 0 0 0 0 1312.949625 1430.306486 1906.308118 1941.772381 3524.841625 3650.192661 1735.624782 3856.360238 2942.371596 2737.494809 2877.572673 2605.355647 0 0 0 0 0 0 0 0 2603.409092 2877.487489 2537.030235 2020.516787 2919.555745 4073.726757 4434.928713 3552.968219 4183.124879 0 4139.117184 4106.184201 4018.932502 3308.601967 2771.12266 3561.896029 S-Adenosylmethionine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1196.594307 0 0 0 0 0 0 0 S-Adenosylmethionine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylmethionine_M+15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arg_M+0 1463091.577 1181219.662 1188342.247 1213350.252 1293826.984 1206339.615 1601885.922 1223309.902 1176201.289 1213861.856 1526117.531 1432555.648 1160327.139 1684143.015 2667977.657 1452362.847 1616287.822 1986403.638 697538.7921 716497.9032 695804.3687 597810.1507 1136259.546 769895.4856 836076.1409 916544.6508 920433.8731 824406.4174 890676.8537 905271.1471 953242.7683 1071016.946 866257.9434 1015641.63 1072423.923 1005052.546 988244.4943 844974.4498 1493553.2 1100850.613 1313508.857 1186480.999 396035.625 479832.7301 453436.4864 470843.7029 Arg_M+1 99165.94584 86676.75436 83634.78911 87101.26425 89388.10253 84269.49263 111636.1157 90467.52472 86740.68291 88913.82495 109420.049 97916.3944 85755.39929 119948.8491 182843.0226 103607.0992 113873.4444 138240.3788 51451.54602 54362.95093 49211.42782 42336.81711 81391.11566 56948.0287 62635.44544 68633.668 65821.23132 59825.05742 63929.63783 66621.97372 69981.73079 79409.27399 63716.07248 74473.2385 80910.27706 72972.18016 75299.36631 61669.62047 107099.9121 75941.72317 91560.70883 81901.22521 29679.06033 36379.00427 35666.85441 37776.2893 Arg_M+2 10645.54925 7779.074457 10231.29969 9210.96846 8606.429475 8173.466231 0 9870.742201 9236.047386 0 11178.85087 10811.43288 8266.287561 11276.32548 18590.79337 11896.76607 11989.72774 14381.9082 7447.916801 0 9347.116832 5054.168571 8651.569535 7344.079059 6908.783878 8015.423748 7850.485772 6144.807619 7775.131441 7125.725126 7516.672075 8219.325874 4373.580338 7568.516918 8046.646935 7544.270214 7715.60777 7770.250711 9787.326077 8271.487923 9113.995056 7273.559299 3918.180083 4820.397563 3986.639373 4446.115022 Arg_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arg_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arg_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arg_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1936.95133 N6,N6,N6-Trimethyllysine_M+0 2039.419429 2161.413683 2523.201127 2011.019047 1978.96823 2647.207535 3225.61101 2103.199642 0 2171.03996 2749.262251 2079.522896 0 4080.487423 5737.469913 3092.277447 3263.396245 3841.469749 0 0 2898.669267 9155.207791 3178.6852 1572.684604 2186.433806 1474.202003 3187.294554 2175.780745 1714.190137 2253.202419 3115.850256 2544.361024 2036.632596 2146.496822 2682.743162 0 2596.471092 1600.421503 2605.156972 2197.307109 2385.242905 1813.994007 0 0 0 0 N6,N6,N6-Trimethyllysine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N6,N6,N6-Trimethyllysine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 His_M+0 986035.7751 842334.3286 841069.7217 872768.1952 999884.3241 922502.8546 1234685.495 835231.9973 934335.5483 894335.4575 1069014.003 1041323.818 853554.889 1239925.305 1817176.054 1014559.987 1112093.452 1401618.009 376165.872 380846.4217 397697.428 304369.7495 417893.0337 286114.4931 282462.5853 333529.2489 319335.6527 275797.7758 312878.198 319751.6051 341947.3308 360038.8945 307492.044 354570.4675 401178.6502 356655.7401 342802.3262 260378.5105 552209.9986 353316.8139 473363.8984 424807.3374 110146.897 134161.0553 134662.6465 135808.4697 His_M+1 73156.51357 59455.5136 61085.94085 65856.87525 71314.4071 64063.05763 87403.30496 61708.0751 55578.30917 66932.92001 76989.90788 74169.44946 62442.39316 89228.14265 125029.3566 74495.63624 79538.78065 102785.9954 33619.97783 31793.58703 30498.9965 22098.31867 31994.16449 22766.157 21669.78602 24780.0528 22354.66762 22524.47578 22744.47117 24193.63927 25897.84479 28703.67388 23135.43646 27532.08737 29016.56368 26028.84483 25288.71562 21569.73659 40843.00126 28056.43813 37512.61166 32757.15013 10297.98054 10841.09741 14614.67633 11860.80982 His_M+2 8522.764743 6287.589976 5610.043721 6676.743367 7266.095506 6460.165325 8021.091321 5784.367935 6601.478287 5966.555094 8625.45972 7604.573885 6798.775386 9160.677088 12378.80462 6404.205225 9117.608288 10866.26306 4924.251206 8918.469856 0 3458.007528 2841.749563 2870.975886 3891.235928 2964.219628 2194.302196 0 2630.266913 2826.203926 2709.217244 3089.28568 3381.704033 3084.755037 3813.884763 3159.927732 3385.837227 0 4192.228022 1990.004105 4831.28177 3906.385695 0 0 0 2300.831151 His_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 His_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 His_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 His_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Ala_M+0 17963.1491 18695.55622 0 13390.00346 0 6796.389315 0 12445.68361 0 12168.41824 25479.95744 25247.62721 22883.24922 29791.62286 74016.73013 35426.44918 37371.852 47608.87476 52410.85248 48348.51688 59172.48155 39425.85997 912290.3556 817952.7351 934058.5966 872151.2207 683255.8131 845625.9403 698084.1256 740179.9124 650919.7088 711959.7724 613500.9413 564149.9834 451632.5296 662381.2412 877142.234 687439.9877 1654579.29 1403890.199 1425738.442 1242036.708 450632.6256 484430.195 526661.4604 467604.9163 β-Ala_M+1 0 0 0 10599.25308 0 0 0 0 0 0 0 0 0 0 0 9488.544146 3598.426611 0 0 0 0 0 0 34111.33191 42336.39999 41469.26498 38603.66396 38556.5127 37289.56212 30744.17547 37435.69991 28033.32013 33438.10144 0 27495.33425 0 41842.45536 34229.39441 64401.80413 50723.1627 0 46804.31222 24568.09176 29418.61521 32460.07253 17498.5818 β-Ala_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4677.749482 0 4144.36365 3886.528178 2866.222861 3660.498646 3692.839981 3599.134485 3660.427126 3515.432771 2798.329727 3378.030955 2769.287463 3171.998958 4760.255273 4379.500144 8086.242075 9158.44207 5552.505829 6922.269068 0 3050.820151 2974.364749 3067.755006 β-Ala_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8570.193628 6308.769416 8158.04509 4839.814691 12742.23942 12237.06611 14950.18446 13709.01833 Creatinine_M+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986.761188 0 0 1602.230925 2658.808617 0 0 0 3028.952018 0 0 0 2478.828918 4224.198558 1841.77263 1973.938801 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine_M+1 0 0 0 0 0 0 0 0 0 0 0 5718.447523 3712.68799 0 4986.860252 0 4015.562678 3911.657048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5052.786844 0 0 0 0 0 0 0 0 0 Creatinine_M+2 0 0 0 0 0 3992.519754 0 0 3578.269077 0 3363.41852 0 0 0 4960.327019 0 4059.850832 4854.279366 0 0 0 0 3003.084899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3809.616548 0 0 0 0 0 0 Creatinine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatinine_M+4 0 0 0 0 0 0 0 2318.9927 0 0 0 8632.510572 3059.76986 0 3375.374528 0 11096.14886 8313.223646 0 0 0 0 0 10480.56759 0 0 0 0 0 0 0 2652.952921 0 6863.745086 0 0 0 5981.824773 0 0 0 7572.549365 0 0 0 0 1-Methylnicotinamide_M+0 235736.231 210163.7679 220428.7548 220010.03 218355.9595 193341.2984 244902.8061 221593.6972 234892.508 246164.5311 277050.1278 282579.734 245657.1782 304198.6761 374809.5164 307474.2172 329557.7072 333777.3237 166068.8229 168242.1511 163100.8867 140964.1915 248450.5701 207209.4256 220270.5304 217638.0425 241832.3596 254216.3346 234780.7996 241149.8606 293320.1227 294255.087 280808.396 283496.5729 270724.6599 282547.4021 292494.4901 296420.8223 264467.2158 231815.097 250433.6982 251438.917 155653.4989 149151.4314 140219.754 141596.7878 1-Methylnicotinamide_M+1 17796.79603 18646.24459 18120.63157 18133.45311 17529.59963 15694.80127 21254.00895 19340.44821 19068.77851 19064.52128 22799.25968 20792.06885 20944.41223 26438.44422 32684.22318 28193.95701 29054.96378 29124.98204 12757.44685 13689.54763 15162.13265 13179.96237 22476.63184 16431.69907 19984.31204 19035.94243 21416.21717 20165.9483 20882.56634 19299.19221 25471.63474 24608.31619 23444.11997 22558.48435 23068.78314 23882.19266 24869.73852 24810.70014 20738.36095 18174.31668 21859.53107 19369.30486 14344.55973 13375.30451 12125.33168 12622.11218 1-Methylnicotinamide_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Methylnicotinamide_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Methylnicotinamide_M+4 0 0 3979.418661 0 0 0 0 0 0 0 2033.867527 0 6137.51188 5475.107282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Methylnicotinamide_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Methylnicotinamide_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1-Methylnicotinamide_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinamide_M+0 5968.591641 6468.900358 5261.023532 5474.298403 0 2909.957122 3783.416111 3193.634618 0 3400.051586 5749.012352 7770.351305 5761.541672 6996.074305 5685.624762 5157.112251 6860.378095 5247.818865 0 0 10309.67988 0 13482.40138 10760.09654 13140.92533 9679.638446 4351.84283 7771.119533 6914.465291 7221.904585 5450.384067 7735.743005 5732.655478 0 6006.730335 6901.778268 8063.766418 8623.351695 10863.77805 10904.4171 9583.90205 8318.686986 6162.146963 9533.142893 9600.632172 9728.44841 Nicotinamide_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinamide_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinamide_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinamide_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6362.809898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3526.350366 Nicotinamide_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1799.474937 0 0 0 0 0 0 3136.001827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nicotinamide_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine_M+0 2565.748251 3100.956909 3080.482242 2650.193366 2182.063831 0 3296.341703 0 2764.000841 0 0 2464.281586 0 0 2448.48144 0 3631.354696 0 0 0 0 0 10188.6039 2565.663898 5193.087709 2971.804445 0 4012.566541 3065.8799 3645.932521 0 2416.198238 0 0 0 0 0 2759.126774 3965.518751 1692.763216 0 3634.214297 0 0 0 0 Adenine_M+1 233177.979 207855.5565 218496.4727 219290.8286 212564.0909 191497.2281 241669.0166 219244.605 208477.8226 241137.0377 275030.1658 281346.8427 244027.5454 302898.9565 371532.0147 305770.9833 327565.7244 332935.2126 161741.7841 151350.3866 157833.743 140044.5835 242361.7112 204995.5802 217846.9228 213504.0575 240120.1839 249338.2157 230653.5182 0 290392.7732 290519.7417 275522.8298 282764.6607 269829.5618 280172.9655 292560.919 0 264025.2463 229839.5433 247803.8882 0 152480.4755 0 139457.889 0 Adenine_M+2 17999.09825 16799.0571 17624.62819 0 17704.23992 15699.59366 21935.91587 0 16756.38957 20072.31103 17567.66003 0 0 24361.53023 27164.90688 23026.98705 27227.1089 21997.07015 13712.78201 0 0 0 0 12410.53077 18638.48421 18234.02097 16742.22597 0 18165.19773 0 0 18814.16583 0 18636.17845 22197.04947 23497.23426 23675.48667 0 20917.70924 0 15842.00272 0 0 12733.15753 11359.20751 0 Adenine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GABA_M+0 37568.80241 38624.46331 47671.19226 27302.84998 9423.192545 7079.568561 12283.52869 12987.62132 10683.25859 12824.87529 80427.07269 92635.76117 82239.58936 116003.8589 149121.2471 108404.5841 116228.1011 118133.7082 35938.0969 47487.61507 40644.63303 33653.25156 335511.0805 300865.5281 364128.8008 307025.6319 231657.9954 314177.586 222959.2436 254246.0967 145572.6218 166118.0627 146149.6579 127771.0949 182831.9795 187168.4797 224459.4729 188066.0586 634456.2422 509339.7552 500760.4619 503457.4476 230584.4093 270376.773 272498.9006 251427.4263 GABA_M+1 2235.524205 0 2905.659948 0 0 0 0 0 0 0 0 5832.777043 5424.629366 6850.824407 9650.624622 6173.458119 6521.559254 7561.898858 0 2734.668153 3052.975708 2522.612836 17429.92933 15823.92846 18034.14374 15752.48847 12805.85339 15295.72294 10631.4568 12789.65516 8506.074817 8673.697622 7556.987146 7833.577939 8841.04804 0 11896.18533 9547.67626 31003.13204 23952.14371 23807.62053 24651.28713 11757.70217 13286.56156 14222.02278 12715.5483 GABA_M+2 0 0 0 0 0 0 0 0 0 0 3352.211558 0 2641.979773 0 4524.517248 2349.164161 3193.019503 0 2589.606678 2204.844662 3175.529 1912.668538 0 0 0 0 1941.091626 1706.970758 0 1865.414638 0 0 0 0 0 0 0 0 5597.746619 4626.061586 4806.002103 5298.715792 2073.603072 2057.665199 2063.567634 0 GABA_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2307.066293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 GABA_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Amino-4-oxovaleric acid_M+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2714.056963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2124.809804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Amino-4-oxovaleric acid_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1768.469717 0 0 0 0 0 0 0 0 5-Amino-4-oxovaleric acid_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Amino-4-oxovaleric acid_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Amino-4-oxovaleric acid_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Amino-4-oxovaleric acid_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Aminovaleric acid_M+0 0 0 0 5656.58016 6033.064653 0 6467.053868 4750.216897 2792.914759 3466.228069 3920.257788 5402.19391 10433.21064 22008.94953 30075.64268 15426.9717 2727.709575 5139.358875 8948.558979 0 0 0 16912.19714 12984.45161 0 13432.34373 0 0 18029.61605 15017.14403 10636.25847 0 11604.19221 0 0 13951.84976 20136.0023 26779.06866 34078.08735 23553.4671 0 27864.1869 0 15020.68031 0 0 5-Aminovaleric acid_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3168.472493 0 0 0 0 0 2956.41273 0 0 0 3659.35999 0 1888.820143 0 0 0 0 5-Aminovaleric acid_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Aminovaleric acid_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Aminovaleric acid_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Aminovaleric acid_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanidoacetic acid_M+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11482.18348 7342.966496 8530.363024 10300.07307 6688.343198 7870.738335 7933.183015 8490.996317 6098.526998 6411.753964 5837.034336 5164.196356 6345.730822 5715.485557 5289.059537 4649.231164 16622.6613 10330.8092 15457.50878 13521.49126 3883.96605 3741.383599 3558.380578 3828.506735 Guanidoacetic acid_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanidoacetic acid_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3054.971067 0 0 0 0 Guanidoacetic acid_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4-Guanidinobutyric acid_M+0 13338.59157 12018.96743 12247.63928 9017.005011 4056.319643 3671.306944 5172.061855 4045.980385 3787.14401 5378.995612 9643.156906 8855.914131 7806.161724 11092.57427 18240.49815 10226.01571 11116.87684 12912.8757 7958.240212 7872.669495 8325.756201 5944.597061 25765.24919 23282.74933 25118.48817 22345.7385 16548.46094 18528.36069 16268.28184 18323.48775 11585.97871 12122.32869 11308.92135 9945.171839 11620.91316 15139.75118 16350.91075 13523.10489 38914.7352 27514.20017 31086.86555 25791.68536 6371.914761 9041.905469 8771.301939 9836.071583 4-Guanidinobutyric acid_M+1 3030.384833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5848.999089 0 2682.67525 2644.124407 0 0 4142.603195 0 0 0 0 0 0 0 0 0 3377.191122 0 3518.362283 0 0 0 0 0 4-Guanidinobutyric acid_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4865.736972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4-Guanidinobutyric acid_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1333.793379 4-Guanidinobutyric acid_M+4 0 0 0 0 1579.95432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3213.181688 0 2791.737727 0 2007.861291 0 0 1545.699384 0 0 0 0 0 2600.458717 0 0 0 0 1905.317934 2570.990237 0 0 0 0 4-Guanidinobutyric acid_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gly_M+0 1108485.673 983542.0309 985335.0987 936497.3407 909463.7134 706581.1996 999553.6962 929027.526 1018085.491 1097577.381 1255078.265 1307751.448 1133690.825 1583150.284 2186884.386 1189244.723 1262299.55 1540372.048 1103024.656 1120163.031 1165381.727 840301.9003 1175823.653 854966.6623 875740.1695 929107.9667 796742.7105 770888.4928 727600.3482 872165.8123 797846.3791 946488.8845 896865.5704 823572.1425 1105030.889 1198278.448 1117987.299 826296.1585 1775714.425 1293418.76 1428914.284 1380874.307 423392.1029 615300.403 700366.1797 2275354.74 Gly_M+1 29881.4241 22634.01133 25232.83531 21775.51091 24978.70303 18003.42602 23791.06697 25425.6262 26703.79446 26737.86333 32631.06264 31267.81449 27833.57145 38862.68317 52281.00199 30039.63453 30688.36886 37268.76094 27046.90443 28875.74559 27068.27448 20605.6863 29553.47573 20941.5273 22786.93453 22893.18398 21436.7099 20117.74862 20477.02564 22158.8628 19457.26798 25145.5554 21482.72884 20375.13787 27348.08413 31156.21067 24048.13705 22682.72505 48886.86046 34004.17959 35392.90957 36035.07692 12150.12074 17941.24004 19160.22215 53358.42951 Gly_M+2 4144.05915 4676.974191 3938.357056 5067.34014 4039.275158 2941.952192 4389.68878 6811.740764 6705.446774 7929.226235 14933.27284 16090.19065 14316.07471 18108.26208 41621.17254 15815.42647 15887.04887 24682.27753 35417.29722 31158.9852 35548.49923 24189.7913 4882.047165 4184.487695 4410.180112 3861.080093 6884.846985 6140.887068 5351.944647 6513.164246 22709.18866 21534.827 19271.49496 17278.10485 29840.98016 34895.97576 44113.30107 34718.35013 187164.3949 105709.7067 127828.5447 115216.1291 28453.06569 31301.67851 31638.36876 37229.84676 Gly-Gly_M+0 12168.83012 11840.37479 13803.61842 13169.97971 12245.18524 8095.875304 9992.910748 12158.0773 0 10869.21097 0 18129.20316 11718.08386 19237.15818 24317.41833 15015.8217 18296.86788 18259.0071 0 8115.757059 7856.570989 5091.655548 0 0 6244.953663 7886.466805 8091.017397 6753.209103 6375.079604 0 10458.18188 9288.872405 7113.231121 11581.02434 8116.415025 8716.074696 11650.6312 8008.659095 16741.91335 14875.96838 15222.90989 0 0 5695.017522 0 0 Gly-Gly_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gly-Gly_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gly-Gly_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gly-Gly_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylputrescine_M+0 15956.54803 15022.49792 17052.41663 12042.95484 7331.484868 7270.233772 8805.964927 30515.98583 39262.48421 40960.39197 19043.35537 20919.57522 16512.17921 22906.34986 9346.05228 13181.81664 11808.09572 10371.65698 8653.624829 14152.36902 9134.161839 8137.935011 5182.804259 5121.613543 6515.315585 5558.459583 8165.781428 9664.65896 6797.92559 6835.670423 39629.47001 40566.7274 36265.8415 43480.50597 50812.37293 45400.80951 38604.66889 31930.62348 2652.489494 3814.803976 2232.723885 3509.878161 13238.09946 13603.45899 13401.00978 14090.04542 N-Acetylputrescine_M+1 0 0 0 0 0 0 0 4005.798941 3822.137761 4139.619448 3126.602962 2146.103151 1866.46819 0 0 0 1769.890988 0 0 0 0 0 0 0 0 0 0 0 0 0 3783.327333 4588.532914 3004.472149 0 5411.682568 5170.825367 5016.511837 5526.520455 0 0 0 0 2211.950888 0 2211.372118 2837.537556 N-Acetylputrescine_M+2 0 0 0 0 0 0 2391.692453 19125.41669 20558.63733 20103.86462 26068.49549 25522.16583 23354.34822 32972.0572 17831.36726 20042.42523 18293.93054 16184.13838 12822.38922 13499.21819 15414.23872 11633.78362 0 0 0 0 0 0 0 0 20661.5902 17134.2844 17256.94404 0 39300.02284 38570.1649 36898.80594 31398.74465 0 8590.986351 5092.234236 6901.808981 14926.16956 16826.13814 16979.0009 16646.92644 N-Acetylputrescine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 1932.65669 2237.132534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2543.393815 0 2373.974517 2352.847952 0 0 0 0 0 0 0 0 N-Acetylputrescine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylputrescine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 N-Acetylputrescine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnitine_M+0 16951.19086 15485.29871 17392.83264 15726.35396 14817.58971 12217.94543 17670.92164 10619.08647 9012.660806 10592.38258 12412.77792 12973.56016 12429.95711 14169.82138 23804.99107 16189.36087 17092.88793 20062.15973 7259.439437 9289.301732 8290.015935 7742.371218 28394.41175 20472.10559 24411.47215 24606.46662 20002.54981 21836.33752 21946.88063 21179.73058 19096.43302 20926.23815 19549.73812 19598.46956 12185.51242 15313.26511 18057.59642 17608.46125 23134.49991 17182.36468 19593.62025 16565.62188 12137.71864 11400.77225 11634.99777 12149.76357 Carnitine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1866.727415 1930.626491 0 0 0 0 0 0 0 0 0 0 0 0 0 1983.934127 0 1541.268602 1730.407078 0 0 0 0 Carnitine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnitine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnitine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnitine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnitine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Carnitine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+0 3919.782394 4577.493669 3406.613578 3368.513596 3948.003928 4379.335452 4287.041711 3707.591293 3769.5255 4616.727673 4576.345616 4452.765002 4544.666196 5639.604945 8381.703818 5284.785939 5252.713656 5586.280887 3222.857224 3789.299601 3302.653177 3140.673335 5092.884241 3381.456297 4399.887832 3205.872974 4208.027445 3895.47564 3663.250679 3317.432222 4983.971127 5639.756305 4000.727025 4632.495752 4390.121063 4519.243713 5412.209353 4014.59597 4874.893316 4642.619252 5083.056456 4360.219815 2652.859312 3205.649733 2911.633011 3780.074426 Pyridoxine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+0 3374.365526 3750.291762 3493.146634 3600.398251 2154.191234 1660.282159 3451.28146 2254.166111 2789.575614 0 0 0 0 0 0 0 0 0 0 0 0 0 13073.84161 6674.585147 7128.273082 10577.89706 0 8615.059078 8128.05993 6339.768837 0 0 0 0 0 4010.490118 5217.967975 3720.573191 0 2408.33018 0 0 0 0 0 0 S-Adenosylhomocysteine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2180.768772 0 0 1850.874326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+5 0 0 0 0 0 0 0 0 0 0 1472.633096 0 2432.816578 0 3638.353065 1997.339778 0 2656.253498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5404.850412 5407.241671 6875.022693 5077.957874 6203.354876 9307.615679 4523.054711 3750.395634 4098.859881 9052.889223 8620.084447 7709.754511 S-Adenosylhomocysteine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2413.35974 3730.119276 1283.463964 1854.397298 0 3491.297778 2672.267736 2729.214735 S-Adenosylhomocysteine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 S-Adenosylhomocysteine_M+14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Leucine_M+0 0 0 0 0 0 0 0 0 0 0 0 0 6126.438378 0 0 0 0 0 0 0 0 7082.841293 12830.52099 0 10711.2872 0 0 7180.382126 11404.23865 10857.88481 13187.89876 0 0 8753.945327 9899.813558 0 0 0 0 17530.65123 0 0 0 8065.426806 0 0 β-Leucine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Leucine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Leucine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Leucine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Leucine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 β-Leucine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+0 1876.166024 0 2576.535632 2800.757253 2969.317431 2111.78665 2537.393922 0 2457.222809 2460.760317 0 2003.782989 2966.193558 0 4568.328148 3229.73219 3347.038058 3166.839119 3073.622662 2559.419743 2533.4737 0 1699.184942 0 2368.896675 1987.132658 1634.316793 0 0 0 0 0 1644.138676 0 0 0 1960.296858 0 2851.781096 2685.944773 2902.377017 2322.801054 0 0 3425.42693 2218.450313 Pyridoxal_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1361.905899 0 0 0 0 Pyridoxal_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxal_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatine_M+0 56720.73434 32271.86662 51934.47703 48431.05689 22200.1498 12226.71576 19229.24736 25545.87971 13919.30244 12763.86026 42104.90821 34651.85462 19233.36741 26560.20089 66584.32072 33951.69972 38081.11454 34700.45539 77956.21015 70330.75616 77232.35496 61379.85583 92434.16671 69527.11376 74868.55811 71677.82909 87020.43465 72418.55314 70272.30928 74600.65793 88117.3574 95769.6626 84310.40492 77549.92493 28330.80927 48721.57356 62604.69152 50632.51626 168202.4237 109859.9972 154125.5911 128256.5165 36430.35659 44301.67588 41592.01657 46863.34158 Creatine_M+1 5328.580957 0 0 0 0 0 0 0 3082.032348 0 3965.796423 3032.656621 0 2875.189131 3942.308325 4427.025649 2662.996476 0 4696.125107 5189.000839 6262.232865 4672.745248 6667.531843 5031.729511 5233.752648 4501.232124 6004.552936 6114.523399 6391.898491 4613.547007 7532.357099 7633.445085 8628.597213 5115.11785 2603.632547 3579.555353 0 3382.308095 9897.498741 6407.454582 9835.433774 6810.335537 0 4142.034816 0 5049.416973 Creatine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9953.146878 6139.406099 8538.390988 5902.844833 3167.061175 2950.11585 0 3700.658348 Creatine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Creatine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ala_M+0 564530.6923 467132.165 478723.9357 470957.5668 116689.7048 97984.89178 134691.9708 129432.6606 164939.8885 164973.3704 232464.9459 227570.0853 216231.3159 298188.633 686245.1696 362789.2812 400104.2801 552104.5601 42113.91763 44508.15522 45934.29021 35355.29296 510106.9735 355437.0241 382715.1905 418623.0024 168365.1467 191921.7476 167765.2226 176700.8438 219812.2544 228260.372 202680.225 219362.7457 285445.41 287894.2911 308999.994 225228.9206 727200.1671 449167.3346 609852.8373 506675.6958 57248.39362 73944.39455 77289.10087 74571.50725 Ala_M+1 28157.18997 28556.96835 24835.83825 20409.25542 18617.24195 16382.36625 15358.12675 17846.50037 12639.32475 14440.44702 23480.98935 24571.65151 18931.14587 28342.52678 60130.09246 34184.62925 36343.92382 47211.07859 0 0 0 0 25708.49205 24939.18937 25106.40817 23278.30042 16804.97946 13775.27488 14104.00783 10384.82515 19315.27221 17736.30775 18850.22832 17247.58996 21955.54946 27783.14457 24545.65013 0 67248.79302 46193.54136 64714.67036 47337.66881 17291.76542 18110.56326 17803.09976 10537.51612 Ala_M+2 2460.444828 2714.590357 3269.343241 3306.043872 3535.002075 1999.576343 3552.074197 9895.195687 10135.95804 11477.93302 28262.42368 27264.15863 22973.30112 36065.75662 109540.7306 51549.18513 55839.70858 77663.98841 17522.06053 16797.40512 19964.55363 12324.81812 3097.507307 1898.600918 2387.261527 2770.803445 3994.738732 0 3100.999564 3501.500528 9969.664413 11173.93076 8971.695104 8662.610531 15564.90113 17742.74894 16957.27895 13484.28322 75694.16603 43525.08728 59153.82045 46482.39398 9955.167969 10191.71857 11390.37823 11128.95065 Ala_M+3 0 0 0 0 75052.71697 64441.7583 89835.64095 319561.3597 341829.1247 398597.9834 1010793.714 952089.3432 845422.2701 1409681.711 4255629.825 1959425.206 2110150.292 3062976.976 638219.4508 569529.812 657795.6819 441192.3264 0 0 0 0 71648.45144 74069.00162 67556.61138 82888.84447 251157.0844 274950.435 229905.3241 248860.3168 425381.0878 387110.7942 431448.554 336256.7424 1766478.143 982445.1317 1350909.532 1165475.909 210601.9253 243700.4936 239077.8483 231214.4449 O-Acetylcarnitine_M+0 5257.59382 4627.302586 3884.897596 4339.625575 2256.421375 0 2503.968999 1794.076562 0 1840.181172 0 2195.477509 2259.134618 3259.73985 9152.739556 4184.259692 5200.073699 5191.479235 0 0 0 0 8287.964012 6413.927945 6677.714594 8433.346766 5904.627177 5809.649094 4629.535044 4534.133484 5568.830665 7154.225422 5003.449321 4882.453839 5783.232673 5202.635284 6733.623079 4883.115237 8363.236913 7628.05073 7714.737105 7190.928523 2971.321517 2492.796677 3375.21606 2693.422834 O-Acetylcarnitine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2712.674217 0 0 0 1973.806411 0 2470.151408 0 0 0 0 0 O-Acetylcarnitine_M+2 0 0 0 0 0 0 0 2634.188229 0 0 6341.291566 5477.810415 5143.524585 9185.894168 19689.26494 9168.897811 10747.65128 14516.47851 3749.103928 3101.137536 2826.017297 2973.975045 0 0 0 0 0 0 0 0 3366.397611 3796.465977 3399.190987 0 0 4740.105713 5471.561712 5847.119142 13347.06114 10256.81054 10247.73829 9462.78319 4292.464957 4638.958044 4174.71456 3596.574576 O-Acetylcarnitine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1776.56568 2739.830637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Acetylcarnitine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Acetylcarnitine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Acetylcarnitine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Acetylcarnitine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Acetylcarnitine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 O-Acetylcarnitine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys-Gly_M+0 0 0 0 0 2513.148712 0 5029.232811 0 0 0 0 0 8783.209344 0 0 0 0 0 0 0 4954.025939 0 0 2655.817176 0 0 6084.15683 0 0 0 14118.28034 12202.33673 11705.29137 13183.91019 5447.222983 0 0 5230.843237 0 5265.394181 0 0 7180.468377 0 0 1873.36373 Cys-Gly_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys-Gly_M+2 0 10006.47401 4851.244432 5828.279707 0 0 6032.429683 11913.69991 0 11140.48835 19452.05295 5147.952911 9808.700788 0 0 8889.421258 0 4842.505796 0 0 0 15437.921 14092.61287 0 0 16889.14078 1956.889739 0 0 2906.449012 10926.18923 0 11826.79409 4280.41528 0 0 0 9076.715911 0 0 0 9199.898624 0 0 0 0 Cys-Gly_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys-Gly_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys-Gly_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+0 43074.95743 37086.50942 33960.04443 35312.52689 40052.25698 35969.65369 47440.24256 36702.22795 39734.55811 37886.32906 39814.45958 35419.50424 28099.57587 44623.44486 59360.50097 36628.02658 41354.82134 49574.86075 10321.09138 11425.07212 11140.21105 8379.414101 33420.88591 22729.16492 23860.31806 26060.64644 24739.30878 27272.0365 28973.60585 28754.23154 29876.13826 27817.1512 25489.06649 26337.48855 38137.19997 35212.37619 36204.37643 25423.17624 37665.39532 28765.59632 34638.54328 32999.3547 9341.310247 11148.3859 10874.3719 10318.19385 Argininosuccinic acid_M+1 6320.627987 4631.702176 4366.561618 4597.483389 5513.914913 5361.150378 6011.400935 3826.507141 4711.079031 4612.178084 5760.948967 5452.704745 5006.689719 7256.330159 9923.009835 5963.841258 6227.039225 7079.459534 0 1835.027948 1687.132228 1887.74457 3795.644652 3198.127709 2406.768187 2405.416762 4017.864669 3509.875058 2493.284984 3577.540817 3846.3348 4097.151639 3005.138535 2965.10903 4906.453295 4979.864356 5318.151828 3017.417775 7848.033513 4529.983964 4901.79936 4637.512393 1903.663401 0 0 0 Argininosuccinic acid_M+2 0 0 0 0 0 0 0 2734.884233 0 0 7767.831666 7199.060878 6303.031541 8357.560119 17458.47981 8936.92057 8599.222867 11035.69405 5024.183727 3630.692359 3724.490312 3638.218877 0 0 0 0 0 0 0 0 0 0 0 0 2874.107794 2896.289913 3521.073931 2706.832213 9435.353023 6125.40567 6661.641478 6773.181586 0 2005.790398 2748.239256 0 Argininosuccinic acid_M+3 0 0 0 0 0 0 0 0 0 0 2613.810278 2748.352573 1908.995773 3097.136897 7294.497865 2599.526928 2570.64987 3173.642462 1922.129109 2423.992711 1932.89745 1982.153089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3200.689068 1682.568389 2805.786296 1903.244659 0 0 0 0 Argininosuccinic acid_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496.247578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Argininosuccinic acid_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+0 2737.141796 2559.419924 1706.163561 0 0 0 0 3402.153862 0 0 1795.20976 2722.799524 0 0 2155.035593 0 0 0 0 0 0 0 2811.023957 0 0 3482.15213 0 4666.749372 1740.551297 2564.820904 2185.220775 3006.266533 2819.339314 4298.210844 0 0 0 0 0 0 1646.190872 0 0 0 0 0 Adenosine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+5 0 0 0 0 0 0 0 0 0 0 0 2792.171287 0 2368.763995 5876.497226 2969.260853 3003.451416 3388.395364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1763.833371 0 0 1727.669316 2278.285742 5184.143378 0 3661.294516 2350.211767 2164.408432 0 2942.517191 0 Adenosine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1486.195223 0 0 0 0 0 0 0 Adenosine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Adenosine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+0 5872.005764 5440.57666 4711.37788 4678.948529 4303.471724 3791.039433 4436.302398 4141.182638 4570.931694 5606.999421 5631.495701 5471.544827 4736.22527 6648.560422 10582.07949 5706.549381 6544.458226 7769.132352 3649.264553 2972.10037 3243.349856 2971.404482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2479.751394 4174.169063 0 0 0 0 Kynurenine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Kynurenine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cystathionine_M+0 6437.544986 3521.740213 6303.693709 6295.678925 5385.205803 6114.481569 10553.62537 1762.516246 3510.693169 2813.538873 2970.690142 4098.1934 0 1840.942233 10664.52154 5967.546 4871.807119 5760.877593 2858.244142 2355.241458 3876.785186 1454.298988 261749.2447 190367.6504 208991.1252 232711.5404 183627.6489 182592.961 186834.2428 207135.827 158352.6733 166386.895 139489.9287 158509.4215 174794.2089 169830.7907 188721.3853 123442.082 415703.5581 266274.1849 331615.025 305674.8486 38235.94929 48245.0295 50897.29213 43407.20053 Cystathionine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24190.69038 18700.5023 19473.65053 21530.24631 17400.95917 16644.78511 17560.01432 18906.56627 15515.9464 15132.44309 14424.6915 15252.31949 18181.07965 17656.26016 20207.8725 14015.85562 55237.61162 36624.61722 43830.65886 40762.63327 5991.614143 6072.760506 6580.64177 5327.018846 Cystathionine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3695.638693 2201.159994 0 2205.32071 0 0 0 0 Cystathionine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4557.042041 4294.099817 4350.824704 3609.362247 8571.248029 9521.525868 10322.25204 7197.060401 52184.57944 28162.31932 36179.70402 30634.3916 0 3497.984196 3913.244398 3303.152683 Cystathionine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2601.416888 2087.762576 12524.11194 7363.582378 10987.42137 8872.247258 0 2863.366738 2784.06815 2214.698445 Cystathionine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cystathionine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cystathionine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ser_M+0 2200391.891 1906612.514 1896513.51 1924972.6 2327343.057 2118553.518 2791116.938 1978354.57 2162812.493 2172364.051 2225903.315 2061294.846 1670988.303 2497095.42 2464335.58 2044661.075 2129369.787 2371983.534 666214.8613 710568.9781 692468.6284 566923.737 1772420.179 1160232.171 1188908.663 1451864.086 1446124.422 1270504.118 1391489.122 1469816.148 1339354.676 1492098.143 1255858.714 1421506.526 1748047.866 1395942.908 1325863.735 936007.2399 1420677.377 924658.7684 1341145.009 1242296.017 310574.2399 379239.4883 360212.612 358600.6685 Ser_M+1 76678.26083 66278.74361 67672.20102 69813.22794 77694.75366 75136.43497 95626.90586 72849.59801 73776.11189 76447.04431 83065.65893 79258.78763 63111.43348 90569.76943 105006.9822 76351.28315 83229.70246 95471.05453 36589.18384 34456.09486 37121.76236 27259.40039 59333.20172 41998.25768 42781.42746 53643.11794 53340.10364 45837.18902 49240.8351 52528.31887 57108.10032 60872.98535 53480.1989 61138.50124 79441.80337 67848.31627 66974.64942 51633.76454 151482.4257 97221.83452 127068.8775 112412.0075 25649.08923 29797.3593 29965.80002 31340.4059 Ser_M+2 14483.34435 12165.97949 12113.59992 13138.26258 14948.47202 13788.16432 17415.89596 14281.43519 15219.48276 15089.34905 17191.14286 16308.84784 13041.5896 18801.14891 24814.56258 16700.68864 17820.14389 20973.88305 10592.28953 10297.34475 11137.70606 7713.451937 11495.12889 8186.674074 7830.33902 8759.172038 9306.070271 10273.43128 9968.594743 10437.29751 15201.02874 15501.93705 13875.01803 14245.84454 19965.58705 18929.43495 19718.92018 14805.136 65388.06912 35535.58623 51136.78077 41671.81953 9676.259852 11792.06684 12610.74205 12385.86361 Ser_M+3 0 0 0 2619.782948 7083.474113 5383.192982 5689.939607 20727.68012 15536.93042 20564.29016 44718.35565 42064.15444 33458.04008 50869.40137 81639.45764 51823.83049 50733.60235 67335.55022 26123.7713 28352.03818 30500.909 19217.80585 0 0 0 0 28900.1973 27188.46659 25017.83453 29689.84114 84142.20497 83264.55239 69645.31231 71170.72219 122546.4003 107372.6788 119232.8126 87092.48941 234625.8099 141845.2042 191390.2769 181881.9689 32313.07794 38646.49336 38066.21679 35551.557 Val_M+0 1832537.474 1663793.093 1623924.791 1609300.811 1948279.368 1807495.97 2341640.179 1610015.414 1705839.553 1723507.838 1874469.187 1836509.145 1514806.732 2207677.091 2650559.486 1712433.673 1862124.909 2111096.472 666650.2719 726392.4434 700991.9565 553991.1042 696494.6317 473728.2697 475476.9396 581953.2295 552612.4939 493377.1328 528503.3305 571415.1308 572836.0602 622885.7517 536104.2787 582414.3423 626577.6719 575184.6119 529391.6515 451794.1875 861386.9733 580003.3145 725531.2021 689205.9779 236036.7697 279324.0297 249097.5699 250269.7649 Val_M+1 99624.12854 92292.58787 90328.01555 91172.11313 110368.3219 99909.35855 130106.9433 88674.07621 95122.60505 95275.3041 104912.6591 98577.21148 84379.29883 115873.7939 144736.1488 94399.0688 103728.4151 119359.7404 42682.39589 42263.24672 41818.70573 34869.25762 42026.36863 29631.4245 28884.8874 35105.90589 31560.29117 31601.93359 34922.60341 35401.42496 35277.25027 38644.2387 31865.9133 35051.71717 37528.90582 34796.3844 31710.78416 24828.53769 47887.59052 33692.56164 45242.1208 40607.71847 16634.73701 17288.49917 16981.55277 14355.36578 Val_M+2 10087.2381 9756.774592 8984.03177 9591.608732 11659.30427 9742.490615 12442.64314 10753.80871 10715.27395 9221.70956 10672.88234 10222.74441 8578.277511 13067.20399 13827.02838 0 11652.17599 12941.58187 4264.034935 4450.855493 3205.451444 3127.124421 4223.984513 2905.195335 3363.281822 3515.017179 4013.133648 3566.04473 2638.75466 3104.865842 3972.612731 4490.084738 4450.928848 3425.911036 4007.140235 3470.579682 3406.148525 4296.116949 4821.355902 3943.985007 4874.098891 0 0 0 1745.273898 0 Val_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Val_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1085.48705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Val_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+0 5295.200484 4748.875048 4936.659389 5070.616286 3248.807394 3422.193573 5983.905986 2761.925368 3109.021041 3184.720664 1887.399865 1979.373708 0 1908.170541 0 0 0 0 0 0 0 0 0 4964.774343 3129.111726 6403.56571 2134.610664 5237.8517 5488.561246 5442.354593 2869.21313 4612.465417 3222.156313 2110.931147 2813.343747 2639.663105 2474.266707 1738.868962 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+5 0 0 0 0 0 0 0 0 0 0 3548.132177 2995.107562 2935.467899 2786.401662 3124.95516 1949.315077 3793.094817 2009.89554 2259.464717 1998.780075 2112.893717 0 0 0 0 0 0 0 0 0 0 0 0 0 2329.753854 4247.070726 3464.988087 3407.484456 3465.816105 4550.900021 3494.898827 2296.779596 2650.190035 4679.669378 4818.046519 4998.239687 5'-Deoxy-5'-methylthioadenosine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1671.859862 1627.125601 0 5'-Deoxy-5'-methylthioadenosine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5'-Deoxy-5'-methylthioadenosine_M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ile_M+0 6018484.563 5372790.479 5150259.125 5327048.101 6166301.469 5442014.547 6965127.203 5053414.285 5443711.253 5363565.906 6294971.628 6002100.279 4877181.74 7040900.85 8692030.738 6266540.379 6577087.459 7398841.519 2292357.984 2244343.853 2317400.876 1783801.049 2505360.297 1687588.236 1764199.885 2032751.804 1955669.512 1717679.094 1904925.468 1961852.306 2081587.462 2197534.615 1851404.085 2136836.396 2297508.683 2029464.533 1960947.465 1489448.787 3574109.769 2287637.305 3222392.679 2761786.635 781781.1929 917381.8708 861764.1095 852592.9518 Ile_M+1 365456.066 323778.8649 321304.1112 331308.675 380163.9571 342747.9481 461078.7217 314402.5806 343308.6702 338981.1509 378055.7509 381142.6434 305949.3892 447696.2103 604618.2642 399881.527 419442.5372 490927.0487 139283.935 143784.0984 147466.9127 120316.6046 152027.7825 112143.7224 115819.1562 132148.2337 127876.6291 115597.7048 125162.9205 128798.9876 135962.1189 142872.4548 121804.4075 137095.5504 144310.3644 128761.7302 124853.8794 98192.53577 226046.4612 147106.5026 209355.691 177279.3902 54112.68465 64491.63766 59733.10899 57291.06954 Ile_M+2 31569.33025 30396.95065 29911.77086 29626.53338 33451.74437 30516.51576 39778.51533 26532.10721 32745.86014 31245.96609 33444.92044 34222.9207 25627.25958 40317.60524 53364.25101 34859.1685 38017.81573 43990.51905 14377.47859 13310.37381 12570.11981 10867.80137 13935.28757 9970.186701 10875.442 12931.02684 11422.509 10168.02941 10958.19638 13048.69759 12340.75636 14268.13104 11940.40718 12862.03386 13523.51461 12082.11086 9344.710162 9897.520964 20815.0895 15188.39226 18910.39346 17123.91335 5366.231685 6655.192635 5101.886951 6603.570707 Ile_M+3 2932.132631 3866.460739 2592.874695 1854.934835 2362.07354 1618.405619 3507.046832 0 0 2338.934391 0 2160.143825 0 2403.414636 2336.443574 2841.94148 0 2759.804473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ile_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ile_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ile_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leu_M+0 6696073.226 5953400.685 6115008.995 6074301.431 7066910.425 6824595.79 8220356.835 5906102.325 6435340.193 6293269.922 6706702.912 6664977.24 5489373.891 7666344.333 9310098.271 6642506.485 7190270.593 7884167.249 2457295.189 2626569.487 2644335.239 2019621.583 3024565.789 2032013.18 2147994.731 2468715.747 2424497.072 2140742.175 2257735.252 2465072.525 2387016.08 2611570.728 2252538.215 2408731.031 2620079.389 2318152.919 2199277.59 1835681.538 4290918.416 2717370.625 3495819.382 3085722.16 890895.9166 1074655.255 972470.3426 1015900.074 Leu_M+1 428474.6296 375217.9261 377427.0894 370594.2766 439428.4122 424634.7448 525096.4677 358396.2659 396292.8362 391138.5551 436049.4359 411506.3632 335208.7115 490626.2008 637127.0661 407201.1281 439653.1885 504371.9408 158743.0392 161785.5289 160594.4271 125730.802 186707.8924 128385.5015 139743.6915 154351.8757 154589.6992 134590.4137 142034.5849 150218.5434 144829.8154 165593.1264 142930.5462 145957.0888 164976.6437 148174.0132 142932.0663 115056.8348 259795.6415 176393.3569 218143.5181 190602.6804 60440.36897 71377.30322 64391.25175 67559.68344 Leu_M+2 38377.6366 34049.22975 31492.83063 34403.23948 39683.9089 37832.72317 46316.86379 34626.15648 35821.34649 34657.81368 38013.65245 37305.33257 30910.37895 43587.26792 57705.31512 38623.05214 40492.78344 47287.72422 14348.02355 16135.90499 15359.06138 12900.03202 16944.45826 12404.84861 13167.9701 13972.14174 14969.12631 12940.417 12798.30969 15525.60732 14298.77714 17059.20287 14705.07681 13428.88138 15582.1879 12508.12642 13581.42662 10199.80859 23146.61254 14440.09035 20249.43733 16585.55191 5290.347465 6332.072634 5150.480997 6386.926647 Leu_M+3 1977.152054 2485.442914 0 2450.600416 3329.542011 0 4097.660158 3101.259958 0 0 2905.885197 0 2289.029549 2225.268819 2654.657009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leu_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leu_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leu_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asn_M+0 3607095.422 3103604.867 3140355.27 3154489.258 3422354.383 3137792.283 4032918.343 3190515.069 3306054.865 3414516.226 4078766.247 3821662.072 3198739.748 4624088.6 6313105.372 4176498.476 4422333.089 5148803.944 1558941.365 1572112.227 1645667.962 1237534.659 2886052.618 2088317.825 2215657.424 2533004.25 2447042.073 2204746.32 2444264.551 2565754.869 2589247.309 2674511.354 2309718.85 2560464.985 3255163.607 2681499.107 2729366.892 1909319.411 4518748.639 3053630.898 3934370.77 3496372.038 752195.5649 931687.1171 884818.8311 855944.1949 Asn_M+1 163931.7832 142272.8232 143300.7772 146209.6518 158893.8395 143532.9358 181389.9887 144036.9866 148812.3852 157481.588 186489.9375 171844.4879 145167.0654 208504.589 277750.118 188984.2159 198917.9433 228428.825 74654.70183 76101.41888 78782.21319 61698.7786 131758.3079 94829.86458 103120.0882 116294.0895 111325.99 103124.5781 111699.002 117146.1948 123622.2535 122710.5346 104199.257 120143.0741 143241.6869 122683.4338 122189.5574 87092.93169 199160.0746 135407.2674 177359.3031 160940.3169 38820.42024 44497.13908 45099.18926 42562.3603 Asn_M+2 20758.0131 23438.85387 24763.84401 20965.30948 24090.59638 24183.69508 27266.29595 20250.27935 25343.50852 26528.08029 28835.78 30079.98008 25100.65546 33683.54967 47437.64515 32481.55428 32245.57712 38743.70486 11531.6239 11097.73089 13089.83579 10500.67477 20407.83862 16334.73708 17195.45009 18921.48238 15939.15651 18736.7139 15604.65207 19773.57916 20419.34945 20385.38444 22240.98709 19511.56066 24604.39486 21438.01014 20583.24383 15132.51722 37872.43818 25175.39121 32718.82801 30190.1571 10914.44447 7272.644919 10864.42169 11469.19199 Asn_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 4661.697884 3214.672571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2873.711811 2563.166072 0 0 3800.297989 0 5176.980111 2390.940678 0 0 0 0 Asn_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+0 0 0 0 2045.383749 0 0 0 1876.323956 0 0 0 0 0 0 2404.000806 0 0 0 0 0 0 0 2930.951945 0 0 2715.269228 2970.356728 3028.912111 2427.8364 0 3356.502569 3664.658334 0 3597.743433 2093.638526 0 2922.545752 0 3219.819741 2605.464825 3241.844626 2235.825507 0 3538.345228 0 2174.049566 Pyridoxamine 5'-phosphate_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4912.308363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pyridoxamine 5'-phosphate_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thr_M+0 1347635.627 1181787.308 1175113.841 1180765.306 1340913.325 1262750.369 1639195.427 1166825.186 1268857.631 1283132.946 1506686.615 1391822.149 1192615.334 1731304.468 2357905.654 1492573.644 1602524.224 1926398.701 531389.1602 542668.0881 557576.7822 418336.9371 899382.3797 604317.6935 629339.9506 750448.6958 764616.2091 658896.2711 748411.1994 771918.1408 743069.7188 803889.7272 669822.3615 759721.0517 970843.9541 786393.386 761004.7372 561237.2778 1323824.044 763368.9904 1157220.283 1030942.752 218890.4705 267138.8128 250737.4133 248614.8815 Thr_M+1 64783.97721 58721.42534 55353.96167 57506.43766 63121.03054 60146.70701 78923.0328 57394.97252 60674.61612 60681.35126 72433.94856 66013.78663 56988.108 81031.44835 111230.0187 70294.10391 75517.63189 91079.8006 27865.92826 29011.72041 29029.48335 24338.62916 43323.1363 33911.4967 30857.7349 36560.69221 37048.92806 31517.01594 37662.71458 38554.15234 36774.04068 40833.68184 33794.25794 37814.90674 45325.33085 38995.83015 37141.72238 27651.04206 63444.39873 40712.29716 57335.39195 50208.96696 13693.28393 18001.62441 15395.5125 15214.55491 Thr_M+2 2515.751423 3211.9511 1516.213361 5059.597145 4146.654398 4306.93555 9702.333193 3868.970375 5071.925663 5648.719923 5364.479445 1205.926757 2016.729924 7936.140689 13926.59981 10715.43213 10717.25386 13465.29946 0 0 6331.140066 0 2065.75446 1928.219703 0 1772.98129 1719.338721 0 0 0 3899.566801 0 0 0 0 0 0 0 9639.388221 0 6789.693619 6958.987476 0 2334.429874 0 0 Thr_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Thr_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Gln_M+0 11173136.59 9853254.526 9723861.605 9970701.983 11765530 10869590.08 13221312.62 9542716.962 10020169.17 10227410.09 10883891 9961559.958 8682233.153 10833112.2 10128874.77 7345005.243 8026190.953 8343505.87 4138923.921 4311937.04 4240228.654 3381092.51 6402344.061 4353077.339 4475127.468 5118162.394 6319489.633 5717278.702 6237379.635 6513792.229 5124833.473 5745864.057 4733819.657 5442784.84 5462966.427 4204464.973 3978730.092 3054491.646 1273734.98 1445434.507 1667604.201 1723741.791 1054541.196 1345566.484 1120373.947 1180915.281 Gln_M+1 628642.1698 553269.841 550918.0871 560180.1533 681199.386 627079.1535 792163.4253 545409.5982 564157.974 572075.946 621157.603 561186.4959 483285.6043 640943.4875 581511.4702 402015.654 452154.9345 461601.1522 227366.6606 236975.1279 229190.9674 187005.7413 340023.2007 237277.4705 243747.2429 286138.6143 341089.4136 312348.0453 331057.6664 355692.7548 281080.0719 311113.294 248529.269 288312.8596 298352.5153 230477.5737 213878.4731 169892.8031 76049.82993 87251.31584 102067.1966 105063.0742 63940.90755 79394.49853 67237.66796 71405.6908 Gln_M+2 84534.29498 78149.54078 71268.36122 83161.26465 90770.80862 81164.23168 103710.6377 80267.9501 84019.93505 82747.57252 100806.5495 92742.39795 78090.57117 101116.9148 122662.7725 73304.33188 79265.22362 96233.55595 45556.25599 44682.24503 45732.60406 34368.46658 44448.4483 33278.0793 34547.64992 38884.06026 51109.73903 45038.00484 47835.58786 47874.34062 44583.3165 50668.59739 44529.79857 47100.23407 53027.71185 47746.79851 52668.72383 38410.97884 55886.96603 46418.98761 57597.29725 52120.88456 29575.25908 33454.36036 33246.22282 31920.08112 Gln_M+3 117437.155 102815.8144 94428.28402 117611.6577 134965.1268 99566.26664 165892.6232 86487.14731 92203.40748 102330.5167 137476.9582 104090.856 83935.21762 132265.9953 220206.4387 128169.3442 133228.6732 161996.3446 35562.58326 39674.21618 48535.87526 29040.14029 52029.70383 29671.29998 31266.8977 38338.18911 24076.99502 21603.57126 41441.78915 32641.711 39338.60396 37274.6342 35621.43989 32866.13911 63727.58474 44255.33765 44911.14845 5680.226247 58005.91912 49942.66415 70216.28904 59889.2687 13138.46095 17783.09009 21265.61828 16093.78078 Gln_M+4 4161.667075 3505.917635 3313.635821 3902.840539 5713.056133 4732.57612 7870.520117 4423.283464 7675.292449 7129.930463 8075.378754 6294.68214 5558.789412 2153.830787 23134.34488 10458.34886 10628.74845 15059.78791 8442.197688 6548.122227 7512.804578 4873.039129 1997.131642 0 2776.40001 0 1789.750541 0 0 2493.372822 2148.907676 3657.092423 3326.404836 3891.012252 5830.963722 2284.273038 2947.201442 2700.553338 10963.2413 7983.057347 8314.203343 8529.424487 4352.080124 5199.228824 5346.056786 3678.358451 Gln_M+5 0 1931.907174 1686.005565 0 0 1704.64734 1548.747072 0 1744.555463 0 3106.189497 0 2843.969582 1759.856667 1416.250236 1744.618958 0 4365.823793 5437.268273 0 4388.977365 0 0 0 0 0 0 0 0 0 0 0 0 1847.232657 0 0 0 0 3158.596417 3273.034587 2409.802046 1634.092252 0 0 0 0 Pro_M+0 2963111.184 2647804.817 2790845.293 2550412.065 2429841.284 2165147.39 2905073.021 2546455.486 2637880.277 2765911.765 3895601.923 3771906.497 3113464.903 4595774.898 7379165.77 4384852.104 4979912.258 5906661.506 2033294.601 2031753.489 2117628.03 1585796.992 2461597.545 1878823.103 2093089.28 2214098.721 1944655.463 1913432.58 1958368.808 1975314.016 2034808.861 2172066.709 1850135.64 1957700.099 2147645.706 2039106.037 2100399.673 1606216.634 4422316.592 2953746.331 3713938.019 3124531.854 871241.5647 1045082.168 957064.5599 950881.1297 Pro_M+1 163563.8125 143765.2718 155284.97 141321.5482 129605.9492 121989.2072 158222.9291 143115.2961 145958.5633 144591.0382 209174.5365 205539.4497 175425.56 246156.564 408775.506 237467.12 267609.6263 320282.1848 117809.491 121869.1859 127149.6465 93220.73413 135245.4094 101694.4475 116697.4986 122893.9783 111354.9483 98226.85116 108358.2767 109335.0339 110216.6275 118941.3528 104441.9618 108702.7685 117436.8328 115932.6459 118741.3549 90102.2069 245967.8751 168502.353 205471.7729 170449.3697 56176.40884 67778.80499 60014.99276 59238.49602 Pro_M+2 8881.199609 7125.494683 13258.91172 2933.16002 7596.879327 2220.938861 10108.56862 26223.8583 17787.85408 22496.26989 107783.4652 111984.2319 100927.187 123659.7946 286810.6006 118325.1543 133136.5845 167177.6084 126281.1373 123037.9018 130965.6898 97578.87943 5028.427906 4210.761918 5050.252646 8815.323373 2172.260964 6680.70808 6719.828002 1974.277263 19176.39665 18196.1477 13271.72289 13796.10406 18911.40739 26477.80067 31856.80034 24830.38674 129631.2755 93104.34172 95899.0405 73678.27728 41463.37641 44504.68479 46765.8314 42143.14042 Pro_M+3 2408.695489 0 0 0 0 3213.051939 0 4881.967991 5159.717535 0 16929.43308 17287.7167 17908.60614 19439.33541 46116.48913 17072.10025 17537.06297 23762.35874 37387.12763 31974.7121 34512.47765 26037.39154 0 0 0 0 0 0 0 0 0 2531.046242 0 0 0 4286.273011 5406.684154 3447.850259 22003.89119 18009.24883 14696.26723 11566.77728 7375.011894 7659.047819 8646.949437 7889.691135 Pro_M+4 0 0 0 0 0 0 0 0 0 0 14174.8809 15216.2097 13595.53998 15176.88663 41350.68329 15686.94954 15408.9762 19477.53182 35169.24271 31808.23246 38619.76755 27313.04088 5547.321201 0 18033.69131 20056.29769 0 0 17136.17635 18445.46747 0 0 16406.998 0 121820.9697 0 17014.05187 14880.95845 17384.9119 12015.3513 13752.10874 9231.483424 5313.532854 6440.380455 6325.679192 6505.622793 Pro_M+5 0 0 0 0 0 0 0 0 0 0 3710.765698 4671.67684 4950.94179 3417.534284 10641.04663 3679.953007 2824.8278 5087.992833 15414.81167 17341.56044 14957.19768 10499.08021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4977.120235 3558.598454 4079.059853 2264.877176 3829.96544 2519.314537 0 0 Glu-Glu_M+0 2724.476702 2789.61108 2280.493687 2417.417544 0 0 3053.883517 2828.072249 2097.588876 2596.972598 3189.844666 2726.036738 1663.300842 2675.920128 3091.662811 2122.948255 3268.83264 3108.969238 0 0 0 0 7098.261083 5919.911024 4792.526965 5592.841295 5703.320033 0 5304.246596 4797.790389 6837.954334 7164.899203 5957.96604 7209.377587 6139.805891 5491.808796 7531.181425 4684.650892 7830.931294 6365.037065 6431.841679 6293.530991 3045.685023 3832.802478 0 3407.882573 Glu-Glu_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2287.733104 0 2246.771818 0 0 0 0 0 Glu-Glu_M+3 2909.2922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3385.510699 0 0 0 0 8830.934553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3505.340033 0 3149.375224 2586.749495 0 0 0 0 Glu-Glu_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341.135763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu-Glu_M+9 4881.798875 0 4115.715593 4505.535015 4269.113721 4379.951452 3900.326129 5012.400636 4758.208167 4533.028927 3409.235824 4633.34083 4731.966699 3747.607306 3456.981166 4043.661717 2569.705948 3860.249257 0 0 1873.196997 2202.374231 4874.103382 3889.681214 4305.372511 3219.054342 5332.054588 4783.585321 5600.185704 6325.84109 5091.195877 4673.147136 4235.22796 3809.082332 3755.257622 3661.899449 3046.45447 1901.090756 0 0 0 0 0 0 0 0 Glu-Glu_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glu_M+0 11010205 10206625.62 9956838.363 9725556.538 8021541.505 7182287.92 9723773.302 9962290.762 10227419.5 10635079.96 10651720.92 10429041.66 8489071.842 12307329.61 12202021.86 10821488.36 11637425.6 11832921.01 3966273.646 4378726.591 4103698.227 3197334.285 13806655.5 11274826.05 12123149.41 11757149.44 12384351.69 12543732.28 11557187.7 12744896.22 14273765.6 14647985.32 12758890.87 13132855.94 13443987.81 13567554.72 13908964.28 11958630.44 13767165.65 12561680.28 13201630.98 12749040.21 8803141.311 9924387.966 9299213.917 9469384.583 Glu_M+1 628584.3925 557223.4886 568554.769 550019.7451 448065.8844 401904.7998 536026.6675 577677.9923 603001.2007 616272.9489 722169.2354 700359.3857 565719.1971 801997.5981 856228.0049 706830.79 746482.8635 801235.0946 335909.0512 364400.1019 349466.8138 269811.4963 809061.0321 631373.3756 696198.2765 677998.8838 717231.3557 732932.7909 668016.6866 728627.9923 873282.9304 915729.7243 784223.3469 804365.5343 846826.055 887388.0699 955921.2411 774461.9819 1109563.154 975710.8948 1039667.381 959484.067 609044.9292 701704.1268 659013.4952 670250.2497 Glu_M+2 90979.44445 86861.03316 82763.4194 87500.44077 116972.0132 106199.3418 153086.9599 717360.8408 551694.8946 612086.5324 2219092.38 2211639.618 1880248 2526610.019 3717431.901 2303240.392 2324542.236 2765524.12 1477660.156 1531983.937 1528323.134 1157609.639 117228.471 99160.51924 110396.4581 105489.1292 139368.448 138465.7915 126572.5758 139462.839 705467.019 734456.5561 624228.3831 587988.7674 999142.2673 1297326.062 1518844.286 1196378.195 3338692.217 2686208.092 2880970.567 2526193.166 1469587.959 1666713.825 1650254.402 1605099.451 Glu_M+3 3344.113796 3188.170505 4137.896569 7021.856285 8222.389097 5656.465172 10407.44098 65287.06229 45449.79376 49054.52243 325305.742 328492.2487 288104.5376 351168.2674 667590.6982 329311.769 321574.0992 406497.3222 404843.8741 399973.568 423832.5008 312405.1587 5277.493397 5265.873697 5015.235322 6933.908087 5871.633813 10037.9573 6538.653875 11770.48424 57504.99061 54698.76675 51676.12707 43287.31207 93545.47205 130493.8111 158152.5811 122328.1449 551068.3538 426803.6493 448643.3828 379674.4404 221279.3297 248712.4997 258715.1495 234887.1536 Glu_M+4 0 0 0 0 0 0 0 42054.66327 27909.42152 31524.48743 294971.6751 300798.1602 269106.8331 312661.0339 657026.4512 292198.3125 279899.0768 375942.5307 491118.1208 469299.3002 502815.9262 364762.4779 0 0 0 0 0 0 0 0 29375.91342 31425.04551 26814.18031 22189.20974 54992.88071 83138.10304 104592.2081 86101.76894 465744.1521 349067.5021 375604.6812 301642.461 185068.935 206010.3775 221731.8464 205524.301 Glu_M+5 0 0 0 0 0 0 0 8867.846871 6632.571531 7623.14103 62721.66579 62817.17564 60256.6571 63643.0673 145929.4965 58089.4595 59450.93011 81656.666 188368.0304 158440.8579 195190.297 136130.7948 0 0 0 0 0 0 0 0 7223.200594 8862.448765 6448.554435 5486.600731 12757.2346 17122.63404 21943.86409 17061.64097 103357.4944 78548.91751 82857.38352 64676.11556 45214.39619 49024.94182 54635.95363 50770.20881 2-Aminoadipic acid_M+0 5786.584447 6436.315428 4135.194963 0 5675.498537 0 0 0 0 3960.807143 6919.086795 5651.231498 4113.539501 4713.494424 10276.54575 7085.46193 7404.618409 10936.19739 0 0 0 0 9282.296071 8484.060021 7979.453255 7120.509652 19856.1484 13687.00318 11742.49004 8940.103036 21327.97226 14639.70548 15443.47336 10305.81764 8106.968998 14773.98129 10556.49173 8857.766048 17113.98697 10248.72863 12919.32234 0 6870.541683 6313.897443 5240.40104 4374.919962 2-Aminoadipic acid_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Aminoadipic acid_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3616.332409 0 0 0 0 0 0 0 2-Aminoadipic acid_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2-Aminoadipic acid_M+4 1224217.053 1307329.932 1166885.182 1287420.042 1437903.504 1370275.694 1670004.34 875486.7991 1209596.949 895605.6952 1227792.964 1282148.018 1146553.313 1787105.301 1904850.113 1477591.65 1023107.246 1618473.148 532350.2735 547313.6829 496423.1188 377593.7527 585353.6254 335184.0697 409060.9921 457097.5738 407302.4369 359353.7272 411661.6555 448950.2671 398187.6071 518659.1486 427936.5238 512122.3408 145070.9368 456641.9401 371513.7508 351630.9734 703120.1384 468582.8067 649126.8674 609877.8527 135242.3234 204728.7802 153474.8179 137417.8001 2-Aminoadipic acid_M+5 109792.7778 109592.1673 105979.4713 91118.68308 122380.1034 112820.6432 154128.2426 85345.13137 112377.286 100551.7339 128223.4856 137827.4968 110428.4863 166302.7955 212244.1815 133859.1247 120118.2365 139085.927 38514.16056 49783.29798 44821.23532 36048.00738 45337.15757 30779.5475 28808.7371 27732.52282 27883.72751 30313.19237 29338.93063 37710.75384 0 43912.51567 24121.31544 49886.81739 38610.70828 38801.00791 39106.60724 22852.55338 42050.42535 43343.71909 49887.55019 41016.66091 12090.63965 10356.99719 11927.4118 13750.54345 2-Aminoadipic acid_M+6 3137.885229 0 2598.48028 0 3165.095038 2243.008761 1637.970642 4100.123017 3866.584312 4972.712444 5432.246014 5752.195318 2486.995348 0 3831.664255 0 4349.212216 1671.773355 0 0 1977.324851 0 0 0 0 0 0 2535.976241 0 0 0 3083.697556 0 0 1612.879014 0 1715.720452 2127.23797 0 0 0 0 0 0 0 0 Trp_M+0 361526.1274 318742.3032 317278.9046 322998.9658 370666.7359 350510.7337 442220.0364 314317.8065 330971.6271 346526.84 398396.6614 381106.4397 307140.9699 441572.1432 562628.6595 360252.1185 389335.817 459171.1658 140381.9643 145725.2812 141891.2894 111059.2836 148396.5098 101216.0806 100908.4516 117463.1756 113737.7074 97876.82379 107897.8673 118092.6441 127622.3784 128683.709 117100.322 138277.4586 139728.5001 123303.7031 118451.1716 93045.10028 192630.3196 126153.9502 169744.8965 150604.7598 52092.58262 64598.39876 55529.05135 55163.26915 Trp_M+1 47796.31158 41367.2135 41028.40854 41435.29187 49177.44064 44710.03585 57424.47366 41438.85532 44314.33994 44922.3192 50479.98762 48946.87415 39759.96306 58754.45851 73239.49486 46720.57674 51018.86403 59894.11639 17607.37007 18535.69566 19529.0749 15191.4718 19788.95431 12962.01605 13150.66013 14984.10934 13865.10622 12512.63246 13106.45941 14742.85231 17630.94102 17058.11883 16373.46143 16742.72961 18714.50022 17032.67845 17052.60281 12343.72817 25234.44083 18428.3375 22687.2888 19716.25603 6886.835627 7579.51886 8503.635288 8360.28988 Trp_M+2 4010.691795 4117.142655 4076.015039 4086.068708 4870.549416 4843.027939 7357.641532 4789.380632 4299.135969 3763.237074 6894.218424 0 3696.7607 5302.60247 8967.260762 4609.796794 5210.405255 6658.10573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Trp_M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citrulline_M+0 4797.370523 4084.653679 4783.999775 4664.450627 4110.952856 4735.088495 4134.356845 3017.709503 4054.099648 3834.756741 4689.935931 5276.606387 14116.02721 4046.985629 7272.543499 3181.678919 4722.115096 4662.116528 0 0 0 0 13118.39599 4200.986878 0 2632.49008 4715.445876 3984.162526 0 4240.289079 2273.404838 4656.666211 4944.461986 3066.002705 4984.688549 13615.7479 4256.376615 3208.508403 4683.041819 5760.268386 5467.229404 3365.445436 2944.339914 2895.23397 7585.015245 4332.427522 Citrulline_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citrulline_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citrulline_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6637.110738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citrulline_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citrulline_M+5 0 0 0 0 2370.492376 0 0 3858.828098 0 0 2448.32652 0 0 6651.073244 0 0 0 0 0 0 1538.003808 2335.323442 0 0 0 0 0 0 5386.241993 0 1871.200895 0 3069.991049 2304.973503 0 0 0 4206.631381 0 0 0 0 0 2705.570661 3662.412017 0 Citrulline_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1663.44461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2243.475855 0 Phe_M+0 1483582.172 1320387.244 1304998.679 1295016.742 1502251.698 1380149.169 1829858.051 1251075.551 1356845.276 1336545.081 1586299.157 1515844.907 1191327.318 1804186.526 2416996.784 1505447.056 1644103.748 1901433.188 536929.5136 558673.8472 561115.3363 436457.36 593266.6786 409196.4323 425194.8589 501819.9402 472361.486 423775.6323 461778.1438 475590.243 492686.1326 527839.4993 438850.6334 516663.0694 548215.6668 478804.388 462240.5827 369327.0468 774319.1761 483919.248 663280.6682 615956.526 184460.1743 208759.5425 193679.6697 194873.7835 Phe_M+1 148210.8668 132317.6174 129331.4331 131682.9637 146950.6399 135284.8757 187365.5746 127796.5874 141033.3455 136880.2334 158098.1332 144691.0399 121009.5529 178914.2531 234566.0992 149380.6902 165941.6983 186492.6429 58424.90055 60843.66847 59613.17755 47068.48923 64861.02936 43967.26068 45038.65802 54013.29644 50178.06089 46016.16555 49142.55113 50857.18296 52647.8296 56738.47123 47688.86401 56771.85912 58570.86594 53404.98272 52422.93612 45313.96101 82986.568 50386.75669 72709.37589 65865.39654 22606.13923 23950.58726 24486.98034 23069.38486 Phe_M+2 14686.10629 12765.74149 11835.86743 10850.89044 13767.38199 13112.28187 15583.40063 12226.62687 13019.04917 11705.66821 15208.77053 12807.06736 10772.25155 16750.61591 22590.02723 13758.50018 14063.93442 16783.35629 4698.809842 5897.639142 4601.399508 3725.857061 4985.443238 3913.593417 4345.319911 4548.346251 4174.838607 4285.357196 3884.701597 4720.543708 4659.077052 5063.629402 4806.014054 3986.502638 4544.205097 5163.459641 4828.38641 3519.088921 8405.663624 4178.606565 5752.814548 5247.873335 0 0 0 0 Phe_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phe_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phe_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phe_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phe_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phe_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phe_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Betaine_M+0 0 15221.89815 0 0 0 0 0 20903.57492 20365.64 22877.02375 17913.19519 30478.68557 26855.58729 0 98200.2276 65100.92623 49005.41231 66719.27344 35566.74797 38371.11739 30606.89368 0 39183.05229 26437.29741 32954.6461 28003.11279 18173.28185 24819.45354 23911.20308 25691.03735 33251.83345 42903.32927 38532.92214 44156.65111 49083.01026 61272.51816 58500.33125 44646.98856 83461.2975 87311.25619 147555.8272 77488.05589 137190.6462 69711.16074 73240.43368 63970.01047 Betaine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1813.303915 4833.622053 0 3956.491372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4548.999619 0 0 0 0 0 3929.275929 8172.665145 5196.818803 0 Betaine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2637.381111 0 0 0 0 0 0 0 0 0 0 0 Betaine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Betaine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4736.234088 0 0 5439.960909 0 0 0 0 0 0 3323.182858 0 0 0 0 0 Betaine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys_M+0 0 0 0 0 0 0 0 0 3017.595627 2847.535977 0 4652.163835 3857.642674 4504.815968 13921.74756 5220.932638 5856.216794 20737.13004 5614.299082 7896.372477 5251.681194 5281.58378 4691.418584 6567.329017 6005.325231 3505.472074 124167.2383 3532.147323 7577.601314 4040.122181 241842.701 191668.9762 186492.7734 230065.9759 106839.6231 21637.62612 54440.98294 28013.79814 108897.7956 25066.70872 102693.9103 80105.97669 3700.711916 0 2633.140394 0 Cys_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5892.407236 0 0 0 10860.71576 8108.478066 9212.312548 11562.8436 4515.787323 0 2457.972295 0 5959.50587 0 3749.170997 5297.221922 0 0 0 0 Cys_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Cys_M+3 0 3187.527497 0 6700.541214 0 0 0 6050.405371 4111.742084 3339.397743 3386.189057 4065.146568 0 0 0 5181.925183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9153.573069 0 0 0 0 0 0 0 Tyr_M+0 1221653.433 1085829.258 1094537.389 1069665.994 1213223.974 1146136.611 1542225.212 1045524.064 1134533.451 1131114.617 1383029.959 1311387.141 1052932.871 1592778.215 2211342.925 1298821.578 1443796.368 1683060.321 478012.8644 487726.9446 486305.3015 362316.3957 510463.9688 339897.4728 362213.6814 423663.8689 403441.7817 327980.3705 386420.0828 409246.2391 428369.4122 458886.7553 380512.2218 421861.9058 483659.0407 416374.618 416946.8789 319354.5061 767428.2833 476733.3142 645064.8139 560002.8562 156241.2729 189508.3738 172518.0871 178136.5981 Tyr_M+1 162057.6242 104152.8376 190852.4754 167019.1249 162569.5908 171792.8077 194583.1112 134920.9001 165980.1334 145939.2318 177395.0865 169887.9 141318.2072 188034.3521 247809.4376 148856.1928 171690.4311 193807.7635 51342.6202 54812.88036 51729.2421 39701.82704 57962.86414 42139.58153 48853.9602 56418.0174 48729.99086 43976.68247 56110.27226 65635.57188 56923.9953 50627.91177 88956.20007 114236.3018 148924.9204 94819.47843 141053.5947 82050.19528 118866.9095 99548.20325 93118.45252 97107.82866 82584.84774 120020.467 113144.2009 143264.9833 Tyr_M+2 16051.152 20941.48313 19773.0093 14930.65531 16322.5839 19018.08886 21241.90627 16460.40539 15737.70306 17313.16197 18360.87479 19630.16865 16988.28314 21580.08393 27107.00342 15681.17253 21118.69876 20378.99082 8075.027711 7818.838824 8362.969487 9385.196977 7394.193563 6750.870387 9388.686182 5249.431967 6291.981612 6002.384908 5554.584091 7455.774555 7306.540645 7949.641582 9710.662508 7734.909663 0 11279.44917 9195.376331 7627.232294 12612.07758 8388.354017 0 9565.382674 4296.889778 8400.983292 7614.493844 6259.114691 Tyr_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 1480.419879 1568.733444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyr_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyr_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyr_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyr_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyr_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyr_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Asp_M+0 1334802.118 1117899.846 1107963.661 1017940.349 772214.0032 684352.3387 924491.9955 1418818.771 1391926.609 1484922.357 1332355.795 1218311.034 987290.8117 1485306.881 1356370.926 1056840.564 1208070.594 1212855.599 400440.9725 444603.2758 423451.3552 346799.7967 3702508.757 2774548.547 3045402.828 2907494.231 3524703.748 3683468.178 3386513.258 3500499.579 4520684.487 4946927.57 4146797.164 4276022.054 2851019 2903361.97 2999613.995 2251474.21 1923026.441 1686306.59 1916759.595 1723945.309 1015326.898 1237239.103 1093544.255 1094737.789 Asp_M+1 65696.90657 55412.40861 60005.26558 56827.92842 45257.03969 38770.58086 50963.6129 80802.75898 74585.66165 82627.27179 93774.86781 83056.067 74899.65571 100404.1838 102718.2609 75825.14534 78723.32787 87974.46624 43888.60776 48044.45415 47862.66714 42824.20429 167481.7037 127214.9135 145408.9398 136419.5348 161291.3757 169785.6563 158517.6208 162865.2117 219049.8623 245987.9416 202767.9733 203644.5708 157224.6583 165683.5415 172295.2188 137844.4985 159268.2813 142545.1044 157978.3845 131815.4857 80363.65721 94455.00491 83421.43681 84856.4773 Asp_M+2 10961.88521 9224.292492 8276.891889 8873.352129 8985.045098 7853.607055 12934.02815 93358.87804 68043.80933 77817.47298 249649.5151 225750.7345 192464.5464 264288.1551 353761.8328 201922.0037 213729.2131 248036.5325 130836.2434 141205.7093 148323.0298 115031.9788 33315.69662 23072.55718 26235.42162 23996.52462 30134.8564 31332.84819 29491.97729 30757.25212 162892.5454 176644.4251 150725.9798 136248.5374 166034.3726 211735.409 242835.884 180814.0828 372132.9593 293679.2753 335015.8292 279016.3301 160202.1072 190395.6607 178711.9843 175921.1146 Asp_M+3 0 0 0 0 0 0 0 17080.46584 12186.52949 15293.82998 78504.32669 74833.45603 64388.95187 78469.54898 121446.8379 60560.71784 62068.93962 75897.68432 72735.0829 76930.99081 76909.88545 59368.18213 0 0 0 0 10477.66866 10276.26616 9282.618861 9823.501451 60447.87362 62157.6499 51672.14219 53370.17232 48009.25428 57016.97915 63685.11889 48734.60473 119016.211 95283.58349 106619.7916 83488.64277 54575.96219 65683.15538 61414.11731 58675.6628 Asp_M+4 0 0 0 0 0 0 0 3583.304114 0 0 13904.10077 12772.56279 13409.80971 13100.68966 26784.87784 10919.97506 11337.15983 13386.02663 28864.78784 25704.4259 29953.5093 23703.13776 0 0 0 0 0 0 0 0 4659.133691 5499.734209 4778.579808 3550.270694 5012.165321 7349.34935 7697.552044 6850.309999 22028.30167 18038.04476 19300.24422 14173.57651 9929.629286 10595.51917 11554.81153 10646.82802 IS_Methionine sulfone 1393000.604 1371130.916 1356224.195 1178740.347 1317819.487 1382896.944 1536032.035 1315487.414 1492916.274 1396171.915 1337452.178 1335666.29 1087210.497 1411847.552 1098026.377 1052638.486 1241298.308 1097032.383 1600595.196 1609227.861 1711085.049 1595511.146 1343863.598 1187286.259 1325477.385 1172810.013 1331246.442 1287611.788 1333798.976 1401306.942 1327494.39 1530527.475 1194749.098 1262804.91 1303141.372 1165727.851 1312912.433 1021263.048 1161559.487 1017609.424 1020898.619 1011443.116 1009571.762 1261700.538 1107578.379 1034891.59 trans-4-Hydroxyproline_M+0 1626163.65 1474574.123 1488974.816 1394492.49 1314719.289 1212574.244 1663323.273 1337851.751 1417065.558 1438813.636 1988906.994 1858131.152 1521514.278 2292264.061 3799263.61 2091041.919 2291612.875 2890096.78 800680.9925 786424.981 805601.2762 606146.8756 1671689.145 1236772.9 1302578.681 1503414.888 1214541.803 1153433.779 1232542.752 1311763.898 1150901.886 1236488.655 1023722.932 1108628.046 1375435.072 1233765.886 1228755.455 922123.3363 2598035.809 1674258.667 2198300.691 1879431.599 385288.7018 462497.9315 422027.9981 419039.5709 trans-4-Hydroxyproline_M+1 93554.86252 87009.21139 88297.28069 83118.87292 78345.65959 72149.47416 101107.8474 78851.97759 84838.38393 84832.26653 114741.0941 109129.1794 89465.16519 133132.3987 211194.1234 124957.6477 135762.0417 162190.6885 46457.68694 46973.65746 52486.39653 42128.61365 99721.6873 76497.59284 78566.54303 87690.57316 72120.07415 67929.84576 74066.26158 78332.73974 70375.71639 78371.00353 64296.21043 65922.74289 81465.46174 74186.52243 74340.70122 61611.48441 154101.6382 103476.2927 127804.9141 113190.5792 15226.33338 31810.48777 27351.77564 28108.85438 trans-4-Hydroxyproline_M+2 12459.92013 11348.98109 13031.42761 12069.5178 9950.059239 9691.30241 12403.71419 12410.53147 12041.13952 11969.67205 15719.97931 15153.36404 12173.47166 17995.70402 26771.09334 16454.08265 18810.63125 22921.78093 7114.026291 8560.393293 6126.824918 5614.985112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21265.70049 15582.46696 19831.67989 15606.51784 0 0 0 0 trans-4-Hydroxyproline_M+3 0 0 5692.106223 0 0 0 0 0 0 5219.313946 0 0 0 0 3615.083354 3951.855882 0 0 0 0 0 0 0 0 0 0 0 0 2508.055961 0 0 0 0 0 0 0 0 0 0 0 0 5116.808417 0 0 0 0 trans-4-Hydroxyproline_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 trans-4-Hydroxyproline_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+0 1589954.914 1704001.05 1489367.742 1399160.694 445342.3222 486712.454 1389191.825 695347.9182 796258.0103 533329.0305 1374376.18 1568028.842 1491110.603 2105073.19 1318586.219 799709.258 1379346.867 883283.3437 242360.9086 279641.0059 275223.565 225377.634 8319846.812 5539122.544 4754576.365 5327282.317 581105.2689 7285277.523 3960645.384 3630069.366 508741.0564 1066662.931 648145.263 439696.8147 2688359.601 6718367.48 3933432.871 2551866.964 3162749.088 3547480.312 2532438.804 2564181.916 1317157.68 2975104.112 2667424.247 3205389.944 Glutathione (GSSG)_divalent_M+1 290386.4537 306994.5087 260650.2876 248724.7307 70565.74368 79206.24951 254145.0939 164224.5878 185626.1821 118117.8332 576562.9505 681577.5844 644534.8417 907498.973 812441.7975 398779.7514 675692.1955 453947.3715 207660.6767 234802.3765 242080.3753 188375.0517 1888581.443 1214822.39 989618.991 1183009.768 101317.1236 1632452.861 823593.0475 751753.1561 108893.2147 248059.9086 138228.5004 99132.90229 853913.8557 2677756.24 1491274.911 919566.769 2243690.295 2469655.225 1634463.196 1570768.49 836624.2619 1909789.786 1810261.877 2129969.451 Glutathione (GSSG)_divalent_M+2 17352.38584 22906.51449 19736.28095 12593.11971 3497.281371 4361.85494 12641.8783 16355.5537 15976.80243 8141.021616 116088.2629 142264.1988 136126.5121 176882.4636 237951.6012 91715.99732 154978.5011 110701.5254 109859.5717 111008.5771 123988.8988 93189.04256 169778.2496 102355.0632 82455.70792 101115.1905 4973.569973 148434.9465 72019.40491 62406.05733 5928.535248 18636.0607 12588.26749 6863.902489 105845.8971 346424.8962 212509.2396 136096.3196 599240.4231 616119.4509 421805.2461 400167.504 244835.0874 506798.7702 515440.1814 574125.694 Glutathione (GSSG)_divalent_M+3 5408.840126 6392.008485 3771.87904 3898.816121 0 0 3633.670414 0 3879.495654 0 32110.27814 40347.51492 38800.08259 52320.68595 73628.17943 23182.83879 41426.54024 30363.62455 40266.64533 41476.89869 47817.53551 35032.7304 52758.78259 34570.80967 24271.44364 35221.34889 0 46676.02758 21310.68351 15943.41884 2898.380565 6516.634944 3162.059382 0 34498.86571 135439.0869 71620.03488 41815.09935 238563.1771 240522.2518 144632.6173 138294.3267 74944.36997 176064.9868 178167.023 209807.9638 Glutathione (GSSG)_divalent_M+4 0 0 0 0 0 0 0 0 0 0 3801.498551 5629.904461 5506.962035 7879.545137 14170.96257 2581.431005 6899.465314 4161.522381 10895.57819 8052.227097 9832.24667 6810.217556 5184.340374 0 0 2019.445606 0 3701.594756 3223.124043 0 0 0 0 0 4905.876294 19409.99751 10764.90879 7104.019087 42359.8056 40256.11568 25136.98422 21347.65059 11250.97592 28090.55271 29592.21257 37803.40249 Glutathione (GSSG)_divalent_M+5 0 0 0 0 0 0 0 0 0 0 1994.618895 0 2701.161249 4842.988468 7336.703012 0 3357.884729 0 0 0 4077.996421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8969.408871 4751.032495 0 21701.08271 19143.73389 12821.54541 11930.62278 1645.550388 14245.01926 14239.30703 18606.82564 Glutathione (GSSG)_divalent_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1956.554914 0 0 5371.190501 4870.345635 2499.746047 0 0 3194.835784 4389.80211 4847.043485 Glutathione (GSSG)_divalent_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3294.828536 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2817.13304 1361.224314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1595.002478 0 0 0 0 0 3046.590607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3568.280037 0 0 Glutathione (GSSG)_divalent_M+13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSSG)_divalent_M+19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4004.399053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1861.668526 0 0 0 0 Glutathione (GSSG)_divalent_M+20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 γ-Glu-Cys_M+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17066.96773 30164.79882 40360.61409 27856.60734 111177.0675 46428.20748 71419.32847 78834.92016 103958.2348 93130.0442 89251.42492 88594.78308 28363.78556 11978.18588 31594.84008 25691.72537 21381.40928 17784.97872 23489.65986 20325.44815 15290.72259 11478.92058 11873.18796 8778.429306 γ-Glu-Cys_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3921.756897 2508.658348 11244.1178 3478.855919 7253.227639 7662.35926 10828.06783 9802.304937 9855.295073 10351.15541 3440.592764 0 3802.450581 3349.078324 2518.847276 0 2438.436293 0 0 0 0 0 γ-Glu-Cys_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2679.062481 0 0 0 0 0 0 0 0 0 2434.829095 0 0 0 0 γ-Glu-Cys_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 γ-Glu-Cys_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 γ-Glu-Cys_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2135.581811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 γ-Glu-Cys_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 γ-Glu-Cys_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 γ-Glu-Cys_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSH)_M+0 2969583.672 2518953.84 2961835.18 2441552.829 2739183.995 2403388.383 2203265.136 3140370.198 2726644.239 3207876.689 3567827.712 3127709.004 2268226.182 2918784.674 3925328.667 3740961.211 3076611.305 3958744.865 1567099.441 1625881.91 1545142.837 1174635.606 3778924.71 7479793.877 10847085.31 6513608.629 14188988.15 7084302.363 10471758.21 11230206.32 16899347.23 17248574.09 15772259.18 15260568.62 10448105.97 4916104.688 12145329.63 10504126.24 11250088.45 8794490.613 10849378.58 9595459.742 7347916.154 6636155.56 6123781.827 5161505.22 Glutathione (GSH)_M+1 354683.3694 302450.3663 351620.0511 295283.3633 330443.0528 292011.4762 273448.1845 383422.1284 335789.7805 394109.4893 442057.8908 392525.3462 290239.5488 366661.4037 504877.3797 465406.8047 392510.5654 502204.5772 226321.9923 234563.814 224966.9687 168118.9722 452572.0521 852466.3608 1222399.473 755138.1747 1642974.212 811724.1329 1186003.07 1285968.442 2003224.546 2048107.54 1861404.371 1820910.462 1202664.889 580463.8154 1446501.882 1237958.91 1450074.093 1131272.713 1386906.307 1214195.876 945922.2395 857772.9461 794111.4446 673724.1353 Glutathione (GSH)_M+2 0 0 0 0 0 1451.215695 2054.152931 18753.99696 4246.966944 21021.64366 536017.2798 473341.2559 358442.9783 426301.25 887150.3298 678137.9537 547098.7689 755335.5691 576547.7645 559637.1148 575077.101 412695.8691 0 0 0 1828.736506 0 0 0 0 0 3779.503238 0 3548.096933 861734.8126 510916.2456 1326245.285 1130635.42 2766380.504 2006638.83 2466934.076 2080316.422 1720153.995 1517570.237 1487187.997 1223056.975 Glutathione (GSH)_M+3 0 0 0 0 0 0 0 9565.934449 7368.046071 1823.195783 93910.63912 84702.08426 64053.35592 73440.43599 179516.1382 116320.8289 97367.67703 140913.8695 164547.0905 156668.8627 164331.0771 116909.593 0 0 0 0 0 0 0 0 0 2492.8939 0 0 94555.63321 46150.24587 155038.063 145409.4094 442172.9425 332953.822 404204.8129 328797.7797 306747.1551 267356.2959 271867.7245 219864.6352 Glutathione (GSH)_M+4 0 0 0 0 0 0 0 0 0 3703.443578 59719.08829 51390.87493 44936.52811 38036.64517 139738.0443 84217.6353 64292.59202 97332.73375 170560.7531 151825.1964 166973.5408 116840.9469 0 0 0 0 0 0 0 0 0 0 0 0 12509.25342 17990.79012 48670.32109 58630.19282 377446.6652 265939.7253 318966.1785 254834.8338 248058.8335 217787.4283 224252.4085 180016.3229 Glutathione (GSH)_M+5 0 0 0 0 0 0 0 0 0 0 10562.06816 8921.824863 9527.797296 10050.99141 37870.50996 18491.70197 14602.65545 20376.25354 65747.63654 54249.64595 60523.17404 41140.96271 0 0 0 0 0 0 0 0 1389.007813 0 0 2153.163907 6281.608038 4966.811357 9931.124198 10085.71776 84096.95794 57577.2676 66826.65697 52646.78639 61860.3411 54824.33242 54002.42345 43054.36896 Glutathione (GSH)_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1535.336353 6269.011845 4143.267542 5660.82887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24506.45586 16399.65837 13316.98201 9980.845445 10992.22511 6194.377717 9702.375289 4104.281988 Glutathione (GSH)_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4501.780592 4739.943655 2522.978113 0 0 1158.794449 3453.995247 1943.225873 Glutathione (GSH)_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSH)_M+9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glutathione (GSH)_M+10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hypotaurine_M+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48629.74073 43852.45187 49970.61342 46218.68642 40253.2154 47701.87786 43122.17709 42958.06934 43152.23701 48749.61347 43122.51125 38922.95068 30075.64918 35525.78938 42997.44569 30977.40844 41605.3856 36110.40789 0 32362.12143 7631.792137 9449.445143 9931.924196 8513.706053 Hypotaurine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Hypotaurine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphorylcholine_M+0 1554879.557 1533868.228 1509334.206 1372349.228 999847.3252 881264.6048 1141547.101 1154844.598 1002343.909 1081063.732 2027425.143 1930114.345 1674207.43 2171946.339 0 1461468.116 1627320.607 1758454.46 1463029.036 1518845.33 1499676.35 1139273.896 1662473.532 1350908.09 1560364.777 1442936.256 1535676.578 1698017.952 1448410.164 1506562.428 2312756.884 2437318.556 2050533.597 2024084.882 1279051.435 1596338.254 1819406.993 1289240.338 1609972.746 1335474.036 1351806.257 1059330.792 915139.8068 1272088.973 1157420.875 1133415.962 Phosphorylcholine_M+1 95852.47289 97259.04817 91508.93051 44189.75739 63834.5326 57946.10101 74679.68865 48542.28756 65370.20492 70243.35479 125385.1688 117345.2099 106259.0298 130053.8774 0 95952.12874 102631.738 109725.1606 88760.79617 90766.74788 93432.78062 68784.61938 100433.662 86539.70942 98473.5235 88548.33066 91374.69373 101963.8319 74475.0394 94367.6012 136519.9485 141846.7316 122445.9516 121014.3861 82338.34329 101589.0982 111050.6822 78961.20828 100422.1482 84802.35711 84563.35182 67574.61107 58456.90024 82054.01421 73590.80355 73823.25697 Phosphorylcholine_M+2 14732.90119 14726.748 0 0 7745.753053 8082.823404 0 12456.55166 9443.93103 10448.43736 19655.01424 19436.31602 15865.58969 6745.237268 0 13550.87264 13392.89482 17974.11517 15536.85259 15461.62411 14560.41312 11051.18087 16279.43169 11600.09276 5028.744205 13299.23569 14491.78374 16084.89177 13327.82144 15725.61405 21938.01637 23146.34682 18557.40526 18048.90074 10773.63214 16221.21534 17425.183 12154.92108 16154.03158 11767.00352 13758.52461 10002.53698 9506.910731 6971.310095 9015.800582 10432.62508 Phosphorylcholine_M+3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphorylcholine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Phosphorylcholine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Urea_M+0 76576.2418 76081.06868 66559.63586 52478.26122 65806.1215 74938.70166 72166.26109 63009.51928 73342.19023 72851.69759 55406.2819 77101.71875 64171.84413 71647.08493 112099.5241 100308.3989 83984.48057 101659.2429 87276.11501 0 74494.35925 58628.22267 148295.9483 57769.91261 58162.70996 57465.85382 150737.6756 54402.80516 36293.0262 63552.1965 133093.5173 154294.4394 151019.2869 147808.4009 66858.12351 197925.4804 68111.75492 50616.6986 68234.90918 52422.70023 71371.11645 75362.87946 59644.44816 62742.16732 65098.40121 68406.05167 Urea_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glycerophosphocholine_M+0 213592.1547 193459.6429 173319.2158 227192.7143 336365.9353 381709.0143 428525.4932 308077.4469 433804.7453 428895.5855 354478.1386 320505.1594 261099.1057 471476.4675 281815.9377 207206.3836 233160.8633 277044.7229 40603.40789 40958.08921 36259.73075 29694.3965 794999.6837 549544.4941 609087.2219 617234.1022 869208.5954 678408.6563 746263.9262 768035.203 1635359.85 1656190.879 1349225.907 1512724.317 1764302.687 1392610.49 1283408.971 864221.8424 636920.4243 494926.1098 539702.5696 493464.4083 216614.7261 327874.323 270730.1805 306156.8465 Glycerophosphocholine_M+1 22965.0076 20112.60888 18234.14748 22404.95759 32261.28242 41037.44517 43375.90439 32921.94209 43049.78878 41950.51792 36191.59794 34360.66902 29037.47359 45201.89159 28940.98616 21916.87488 25141.52726 25125.41753 0 0 0 0 79736.31274 52516.6779 58710.1407 59603.18928 86818.12584 64948.4191 71968.02887 74599.36357 153650.5038 151986.1473 131663.1809 145428.5792 166231.6032 131191.9255 122079.4537 86368.90987 61533.78717 48301.89658 55738.54996 52383.36274 23529.99903 34511.75245 28336.97857 30856.98047 Glycerophosphocholine_M+2 0 0 0 0 0 3426.716154 0 0 6411.956576 7404.983577 0 0 0 0 6575.986436 0 0 0 0 0 0 0 5748.594767 8421.251758 8515.978613 8010.415941 12941.55669 10777.69758 5977.894826 11580.75139 4636.891009 22926.96445 18968.97218 20072.29923 30790.41057 22463.03811 21048.43129 14417.14503 11601.93919 8121.843101 2693.474151 10041.50286 5497.582973 1279.740044 6696.713684 2504.66024 Glycerophosphocholine_M+3 0 0 0 0 0 0 0 6208.019125 6799.475899 11307.11783 36283.9838 35359.55115 27334.85222 44068.16838 68091.95568 45008.21469 50487.53435 61023.8935 29650.7945 29167.99977 28819.86572 21419.8448 0 0 0 0 0 0 0 0 24711.73619 25052.30865 23168.24185 22778.71623 81270.1831 65968.27597 64097.68266 43435.25538 139675.5646 98808.76167 104867.7626 96150.49552 104003.4424 157404.2674 132166.7274 135666.3233 Glycerophosphocholine_M+4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6560.993079 4822.224652 0 0 8647.675901 6980.716232 7369.996547 4621.903243 6419.973443 9520.715937 6735.138471 8486.359538 Glycerophosphocholine_M+5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glycerophosphocholine_M+6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glycerophosphocholine_M+7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Glycerophosphocholine_M+8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 DPA 1023109.723 1041913.028 1033561.14 986045.9888 976700.4792 998570.6406 1062402.247 959478.5736 1094055.493 1031009.115 1000782.773 976118.4359 1063722.09 960627.809 963555.5797 992691.0886 997016.0056 952080.5757 1202086.52 1125046.918 1242387.43 1129535.519 956530.8965 939850.7819 1032375.592 1098650.194 1021327.753 979716.8061 1010278.045 982349.3569 1012898.527 1131682.288 960813.5504 985674.3348 998820.5237 1005600.977 970170.503 933534.3881 1062794.596 1045975.719 966843.3483 940321.4889 918282.2062 1003145.507 920722.7908 866289.9051 Taurine_M+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8867.617657 0 0 0 0 0 0 0 0 0 0 0 0 0 4318.224485 0 0 0 0 0 0 Taurine_M+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Taurine_M+2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantified m/z Migration time KEGG ID HMDB ID 3-AP 87.091674 4.4199834 - - Spermine_M+0 203.2230 4.465 C00750 HMDB01256 Spermine_M+1 204.226372 4.465 C00750 HMDB01256 Spermine_M+2 205.229722 4.465 C00750 HMDB01256 Spermine_M+3 206.233072 4.465 C00750 HMDB01256 Spermine_M+4 207.236422 4.465 C00750 HMDB01256 Spermine_M+5 208.239772 4.465 C00750 HMDB01256 Spermine_M+6 209.243122 4.465 C00750 HMDB01256 Spermine_M+7 210.246472 4.465 C00750 HMDB01256 Spermine_M+8 211.249822 4.465 C00750 HMDB01256 Spermine_M+9 212.253172 4.465 C00750 HMDB01256 Spermine_M+10 213.256522 4.465 C00750 HMDB01256 Spermidine_M+0 146.1652 4.522 C00315 HMDB01257 Spermidine_M+1 147.168523 4.522 C00315 HMDB01257 Spermidine_M+2 148.171873 4.522 C00315 HMDB01257 Spermidine_M+3 149.175223 4.522 C00315 HMDB01257 Spermidine_M+4 150.178573 4.522 C00315 HMDB01257 Spermidine_M+5 151.181923 4.522 C00315 HMDB01257 Spermidine_M+6 152.185273 4.522 C00315 HMDB01257 Spermidine_M+7 153.188623 4.522 C00315 HMDB01257 Putrescine_M+0 89.1073 4.716 C00134 HMDB01414 Putrescine_M+1 90.110674 4.716 C00134 HMDB01414 Putrescine_M+2 91.114024 4.716 C00134 HMDB01414 Putrescine_M+3 92.117374 4.716 C00134 HMDB01414 Putrescine_M+4 93.120724 4.716 C00134 HMDB01414 N8-Acetylspermidine_M+0 188.1757 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+1 189.179088 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+2 190.182438 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+3 191.185788 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+4 192.189138 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+5 193.192488 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+6 194.195838 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+7 195.199188 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+8 196.202538 6.387 C01029 HMDB02189 N8-Acetylspermidine_M+9 197.205888 6.387 C01029 HMDB02189 Thiamine_M+0 265.1123 6.588 C00378 HMDB00235 Thiamine_M+1 266.115658 6.588 C00378 HMDB00235 Thiamine_M+2 267.119008 6.588 C00378 HMDB00235 Thiamine_M+3 268.122358 6.588 C00378 HMDB00235 Thiamine_M+4 269.125708 6.588 C00378 HMDB00235 Thiamine_M+5 270.129058 6.588 C00378 HMDB00235 Thiamine_M+6 271.132408 6.588 C00378 HMDB00235 Thiamine_M+7 272.135758 6.588 C00378 HMDB00235 Thiamine_M+8 273.139108 6.588 C00378 HMDB00235 Thiamine_M+9 274.142458 6.588 C00378 HMDB00235 Thiamine_M+10 275.145808 6.588 C00378 HMDB00235 Thiamine_M+11 276.149158 6.588 C00378 HMDB00235 Thiamine_M+12 277.152508 6.588 C00378 HMDB00235 Ornithine_M+0 133.0972 6.837 C00077,C00515,C01602 HMDB00214,HMDB03374 Ornithine_M+1 134.100504 6.837 C00077,C00515,C01602 HMDB00214,HMDB03374 Ornithine_M+2 135.103854 6.837 C00077,C00515,C01602 HMDB00214,HMDB03374 Ornithine_M+3 136.107204 6.837 C00077,C00515,C01602 HMDB00214,HMDB03374 Ornithine_M+4 137.110554 6.837 C00077,C00515,C01602 HMDB00214,HMDB03374 Ornithine_M+5 138.113904 6.837 C00077,C00515,C01602 HMDB00214,HMDB03374 Choline_M+0 104.1070 6.876 C00114 HMDB00097 Choline_M+1 105.11034 6.876 C00114 HMDB00097 Choline_M+2 106.11369 6.876 C00114 HMDB00097 Choline_M+3 107.11704 6.876 C00114 HMDB00097 Choline_M+4 108.12039 6.876 C00114 HMDB00097 Choline_M+5 109.12374 6.876 C00114 HMDB00097 Lys_M+0 147.1128 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 Lys_M+1 148.116154 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 Lys_M+2 149.119504 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 Lys_M+3 150.122854 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 Lys_M+4 151.126204 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 Lys_M+5 152.129554 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 Lys_M+6 153.132904 6.906 C00047,C00739,C16440 HMDB00182,HMDB03405 1-Aminocyclopropane-1-carboxylic acid_M+0 102.0550 7.043 C01234 - 1-Aminocyclopropane-1-carboxylic acid_M+1 103.058305 7.043 C01234 - 1-Aminocyclopropane-1-carboxylic acid_M+2 104.061655 7.043 C01234 - 1-Aminocyclopropane-1-carboxylic acid_M+3 105.065005 7.043 C01234 - 1-Aminocyclopropane-1-carboxylic acid_M+4 106.068355 7.043 C01234 - S-Adenosylmethionine_M+0 399.1445 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+1 400.147867 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+2 401.151217 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+3 402.154567 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+4 403.157917 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+5 404.161267 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+6 405.164617 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+7 406.167967 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+8 407.171317 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+9 408.174667 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+10 409.178017 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+11 410.181367 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+12 411.184717 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+13 412.188067 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+14 413.191417 7.088 C00019 HMDB01185 S-Adenosylmethionine_M+15 414.194767 7.088 C00019 HMDB01185 Arg_M+0 175.1190 7.088 C00062,C00792 HMDB00517,HMDB03416 Arg_M+1 176.122302 7.088 C00062,C00792 HMDB00517,HMDB03416 Arg_M+2 177.125652 7.088 C00062,C00792 HMDB00517,HMDB03416 Arg_M+3 178.129002 7.088 C00062,C00792 HMDB00517,HMDB03416 Arg_M+4 179.132352 7.088 C00062,C00792 HMDB00517,HMDB03416 Arg_M+5 180.135702 7.088 C00062,C00792 HMDB00517,HMDB03416 Arg_M+6 181.139052 7.088 C00062,C00792 HMDB00517,HMDB03416 N6,N6,N6-Trimethyllysine_M+0 189.1598 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+1 190.163104 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+2 191.166454 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+3 192.169804 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+4 193.173154 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+5 194.176504 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+6 195.179854 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+7 196.183204 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+8 197.186554 7.202 C03793 HMDB01325 N6,N6,N6-Trimethyllysine_M+9 198.189904 7.202 C03793 HMDB01325 His_M+0 156.0768 7.309 C00135,C00768,C06419 HMDB00177 His_M+1 157.080103 7.309 C00135,C00768,C06419 HMDB00177 His_M+2 158.083453 7.309 C00135,C00768,C06419 HMDB00177 His_M+3 159.086803 7.309 C00135,C00768,C06419 HMDB00177 His_M+4 160.090153 7.309 C00135,C00768,C06419 HMDB00177 His_M+5 161.093503 7.309 C00135,C00768,C06419 HMDB00177 His_M+6 162.096853 7.309 C00135,C00768,C06419 HMDB00177 β-Ala_M+0 90.0550 7.310 C00099 HMDB00056 β-Ala_M+1 91.058305 7.310 C00099 HMDB00056 β-Ala_M+2 92.061655 7.310 C00099 HMDB00056 β-Ala_M+3 93.065005 7.310 C00099 HMDB00056 Creatinine_M+0 114.0662 7.319 C00791 HMDB00562 Creatinine_M+1 115.069538 7.319 C00791 HMDB00562 Creatinine_M+2 116.072888 7.319 C00791 HMDB00562 Creatinine_M+3 117.076238 7.319 C00791 HMDB00562 Creatinine_M+4 118.079588 7.319 C00791 HMDB00562 1-Methylnicotinamide_M+0 137.0709 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+1 138.074289 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+2 139.077639 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+3 140.080989 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+4 141.084339 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+5 142.087689 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+6 143.091039 7.350 C02918 HMDB00699 1-Methylnicotinamide_M+7 144.094389 7.350 C02918 HMDB00699 Nicotinamide_M+0 123.0553 7.396 C00153 HMDB01406 Nicotinamide_M+1 124.058639 7.396 C00153 HMDB01406 Nicotinamide_M+2 125.061989 7.396 C00153 HMDB01406 Nicotinamide_M+3 126.065339 7.396 C00153 HMDB01406 Nicotinamide_M+4 127.068689 7.396 C00153 HMDB01406 Nicotinamide_M+5 128.072039 7.396 C00153 HMDB01406 Nicotinamide_M+6 129.075389 7.396 C00153 HMDB01406 Adenine_M+0 136.0618 7.577 C00147 HMDB00034 Adenine_M+1 137.065121 7.577 C00147 HMDB00034 Adenine_M+2 138.068471 7.577 C00147 HMDB00034 Adenine_M+3 139.071821 7.577 C00147 HMDB00034 Adenine_M+4 140.075171 7.577 C00147 HMDB00034 Adenine_M+5 141.078521 7.577 C00147 HMDB00034 GABA_M+0 104.0706 7.655 C00334 HMDB00112 GABA_M+1 105.073955 7.655 C00334 HMDB00112 GABA_M+2 106.077305 7.655 C00334 HMDB00112 GABA_M+3 107.080655 7.655 C00334 HMDB00112 GABA_M+4 108.084005 7.655 C00334 HMDB00112 5-Amino-4-oxovaleric acid_M+0 132.0655 7.966 C00430 HMDB01149 5-Amino-4-oxovaleric acid_M+1 133.06887 7.966 C00430 HMDB01149 5-Amino-4-oxovaleric acid_M+2 134.07222 7.966 C00430 HMDB01149 5-Amino-4-oxovaleric acid_M+3 135.07557 7.966 C00430 HMDB01149 5-Amino-4-oxovaleric acid_M+4 136.07892 7.966 C00430 HMDB01149 5-Amino-4-oxovaleric acid_M+5 137.08227 7.966 C00430 HMDB01149 5-Aminovaleric acid_M+0 118.0863 8.021 C00431 HMDB03355 5-Aminovaleric acid_M+1 119.089605 8.021 C00431 HMDB03355 5-Aminovaleric acid_M+2 120.092955 8.021 C00431 HMDB03355 5-Aminovaleric acid_M+3 121.096305 8.021 C00431 HMDB03355 5-Aminovaleric acid_M+4 122.099655 8.021 C00431 HMDB03355 5-Aminovaleric acid_M+5 123.103005 8.021 C00431 HMDB03355 Guanidoacetic acid_M+0 118.0611 8.227 C00581 HMDB00128 Guanidoacetic acid_M+1 119.064453 8.227 C00581 HMDB00128 Guanidoacetic acid_M+2 120.067803 8.227 C00581 HMDB00128 Guanidoacetic acid_M+3 121.071153 8.227 C00581 HMDB00128 4-Guanidinobutyric acid_M+0 146.0924 8.272 C01035 HMDB03464 4-Guanidinobutyric acid_M+1 147.095753 8.272 C01035 HMDB03464 4-Guanidinobutyric acid_M+2 148.099103 8.272 C01035 HMDB03464 4-Guanidinobutyric acid_M+3 149.102453 8.272 C01035 HMDB03464 4-Guanidinobutyric acid_M+4 150.105803 8.272 C01035 HMDB03464 4-Guanidinobutyric acid_M+5 151.109153 8.272 C01035 HMDB03464 Gly_M+0 76.0393 8.329 C00037 HMDB00123 Gly_M+1 77.042655 8.329 C00037 HMDB00123 Gly_M+2 78.046005 8.329 C00037 HMDB00123 Gly-Gly_M+0 133.0608 8.374 C02037 HMDB11733 Gly-Gly_M+1 134.064119 8.374 C02037 HMDB11733 Gly-Gly_M+2 135.067469 8.374 C02037 HMDB11733 Gly-Gly_M+3 136.070819 8.374 C02037 HMDB11733 Gly-Gly_M+4 137.074169 8.374 C02037 HMDB11733 N-Acetylputrescine_M+0 131.1179 8.433 C02714 HMDB02064 N-Acetylputrescine_M+1 132.121239 8.433 C02714 HMDB02064 N-Acetylputrescine_M+2 133.124589 8.433 C02714 HMDB02064 N-Acetylputrescine_M+3 134.127939 8.433 C02714 HMDB02064 N-Acetylputrescine_M+4 135.131289 8.433 C02714 HMDB02064 N-Acetylputrescine_M+5 136.134639 8.433 C02714 HMDB02064 N-Acetylputrescine_M+6 137.137989 8.433 C02714 HMDB02064 Carnitine_M+0 162.1125 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+1 163.11582 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+2 164.11917 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+3 165.12252 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+4 166.12587 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+5 167.12922 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+6 168.13257 8.531 C00318,C00487,C15025 HMDB00062 Carnitine_M+7 169.13592 8.531 C00318,C00487,C15025 HMDB00062 Pyridoxine_M+0 170.0812 8.655 C00314 HMDB00239 Pyridoxine_M+1 171.08452 8.655 C00314 HMDB00239 Pyridoxine_M+2 172.08787 8.655 C00314 HMDB00239 Pyridoxine_M+3 173.09122 8.655 C00314 HMDB00239 Pyridoxine_M+4 174.09457 8.655 C00314 HMDB00239 Pyridoxine_M+5 175.09792 8.655 C00314 HMDB00239 Pyridoxine_M+6 176.10127 8.655 C00314 HMDB00239 Pyridoxine_M+7 177.10462 8.655 C00314 HMDB00239 Pyridoxine_M+8 178.10797 8.655 C00314 HMDB00239 S-Adenosylhomocysteine_M+0 385.1289 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+1 386.132217 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+2 387.135567 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+3 388.138917 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+4 389.142267 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+5 390.145617 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+6 391.148967 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+7 392.152317 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+8 393.155667 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+9 394.159017 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+10 395.162367 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+11 396.165717 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+12 397.169067 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+13 398.172417 8.722 C00021 HMDB00939 S-Adenosylhomocysteine_M+14 399.175767 8.722 C00021 HMDB00939 β-Leucine_M+0 132.1019 8.751 C02486 HMDB03640 β-Leucine_M+1 133.105255 8.751 C02486 HMDB03640 β-Leucine_M+2 134.108605 8.751 C02486 HMDB03640 β-Leucine_M+3 135.111955 8.751 C02486 HMDB03640 β-Leucine_M+4 136.115305 8.751 C02486 HMDB03640 β-Leucine_M+5 137.118655 8.751 C02486 HMDB03640 β-Leucine_M+6 138.122005 8.751 C02486 HMDB03640 Pyridoxal_M+0 168.0655 8.788 C00250 HMDB01545 Pyridoxal_M+1 169.06887 8.788 C00250 HMDB01545 Pyridoxal_M+2 170.07222 8.788 C00250 HMDB01545 Pyridoxal_M+3 171.07557 8.788 C00250 HMDB01545 Pyridoxal_M+4 172.07892 8.788 C00250 HMDB01545 Pyridoxal_M+5 173.08227 8.788 C00250 HMDB01545 Pyridoxal_M+6 174.08562 8.788 C00250 HMDB01545 Pyridoxal_M+7 175.08897 8.788 C00250 HMDB01545 Pyridoxal_M+8 176.09232 8.788 C00250 HMDB01545 Creatine_M+0 132.0768 8.841 C00300 HMDB00064 Creatine_M+1 133.080103 8.841 C00300 HMDB00064 Creatine_M+2 134.083453 8.841 C00300 HMDB00064 Creatine_M+3 135.086803 8.841 C00300 HMDB00064 Creatine_M+4 136.090153 8.841 C00300 HMDB00064 Ala_M+0 90.0550 9.022 C00041,C00133,C01401 HMDB00161,HMDB01310 Ala_M+1 91.058305 9.022 C00041,C00133,C01401 HMDB00161,HMDB01310 Ala_M+2 92.061655 9.022 C00041,C00133,C01401 HMDB00161,HMDB01310 Ala_M+3 93.065005 9.022 C00041,C00133,C01401 HMDB00161,HMDB01310 O-Acetylcarnitine_M+0 204.1230 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+1 205.126385 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+2 206.129735 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+3 207.133085 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+4 208.136435 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+5 209.139785 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+6 210.143135 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+7 211.146485 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+8 212.149835 9.033 C02571 HMDB00201 O-Acetylcarnitine_M+9 213.153185 9.033 C02571 HMDB00201 Cys-Gly_M+0 179.0485 9.214 C01419 HMDB00078 Cys-Gly_M+1 180.051841 9.214 C01419 HMDB00078 Cys-Gly_M+2 181.055191 9.214 C01419 HMDB00078 Cys-Gly_M+3 182.058541 9.214 C01419 HMDB00078 Cys-Gly_M+4 183.061891 9.214 C01419 HMDB00078 Cys-Gly_M+5 184.065241 9.214 C01419 HMDB00078 Argininosuccinic acid_M+0 291.1299 9.438 C03406 HMDB00052 Argininosuccinic acid_M+1 292.13325 9.438 C03406 HMDB00052 Argininosuccinic acid_M+2 293.1366 9.438 C03406 HMDB00052 Argininosuccinic acid_M+3 294.13995 9.438 C03406 HMDB00052 Argininosuccinic acid_M+4 295.1433 9.438 C03406 HMDB00052 Argininosuccinic acid_M+5 296.14665 9.438 C03406 HMDB00052 Argininosuccinic acid_M+6 297.15 9.438 C03406 HMDB00052 Argininosuccinic acid_M+7 298.15335 9.438 C03406 HMDB00052 Argininosuccinic acid_M+8 299.1567 9.438 C03406 HMDB00052 Argininosuccinic acid_M+9 300.16005 9.438 C03406 HMDB00052 Argininosuccinic acid_M+10 301.1634 9.438 C03406 HMDB00052 Adenosine_M+0 268.1040 9.833 C00212 HMDB00050 Adenosine_M+1 269.107381 9.833 C00212 HMDB00050 Adenosine_M+2 270.110731 9.833 C00212 HMDB00050 Adenosine_M+3 271.114081 9.833 C00212 HMDB00050 Adenosine_M+4 272.117431 9.833 C00212 HMDB00050 Adenosine_M+5 273.120781 9.833 C00212 HMDB00050 Adenosine_M+6 274.124131 9.833 C00212 HMDB00050 Adenosine_M+7 275.127481 9.833 C00212 HMDB00050 Adenosine_M+8 276.130831 9.833 C00212 HMDB00050 Adenosine_M+9 277.134181 9.833 C00212 HMDB00050 Adenosine_M+10 278.137531 9.833 C00212 HMDB00050 Kynurenine_M+0 209.0921 9.877 C00328,C01718 HMDB00684 Kynurenine_M+1 210.095419 9.877 C00328,C01718 HMDB00684 Kynurenine_M+2 211.098769 9.877 C00328,C01718 HMDB00684 Kynurenine_M+3 212.102119 9.877 C00328,C01718 HMDB00684 Kynurenine_M+4 213.105469 9.877 C00328,C01718 HMDB00684 Kynurenine_M+5 214.108819 9.877 C00328,C01718 HMDB00684 Kynurenine_M+6 215.112169 9.877 C00328,C01718 HMDB00684 Kynurenine_M+7 216.115519 9.877 C00328,C01718 HMDB00684 Kynurenine_M+8 217.118869 9.877 C00328,C01718 HMDB00684 Kynurenine_M+9 218.122219 9.877 C00328,C01718 HMDB00684 Kynurenine_M+10 219.125569 9.877 C00328,C01718 HMDB00684 Cystathionine_M+0 223.0747 9.917 C00542,C02291 HMDB00099 Cystathionine_M+1 224.07805 9.917 C00542,C02291 HMDB00099 Cystathionine_M+2 225.0814 9.917 C00542,C02291 HMDB00099 Cystathionine_M+3 226.08475 9.917 C00542,C02291 HMDB00099 Cystathionine_M+4 227.0881 9.917 C00542,C02291 HMDB00099 Cystathionine_M+5 228.09145 9.917 C00542,C02291 HMDB00099 Cystathionine_M+6 229.0948 9.917 C00542,C02291 HMDB00099 Cystathionine_M+7 230.09815 9.917 C00542,C02291 HMDB00099 Ser_M+0 106.0499 10.005 C00065,C00716,C00740 HMDB00187,HMDB03406 Ser_M+1 107.05322 10.005 C00065,C00716,C00740 HMDB00187,HMDB03406 Ser_M+2 108.05657 10.005 C00065,C00716,C00740 HMDB00187,HMDB03406 Ser_M+3 109.05992 10.005 C00065,C00716,C00740 HMDB00187,HMDB03406 Val_M+0 118.0863 10.039 C00183,C06417,C16436 HMDB00883 Val_M+1 119.089605 10.039 C00183,C06417,C16436 HMDB00883 Val_M+2 120.092955 10.039 C00183,C06417,C16436 HMDB00883 Val_M+3 121.096305 10.039 C00183,C06417,C16436 HMDB00883 Val_M+4 122.099655 10.039 C00183,C06417,C16436 HMDB00883 Val_M+5 123.103005 10.039 C00183,C06417,C16436 HMDB00883 5'-Deoxy-5'-methylthioadenosine_M+0 298.0968 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+1 299.100188 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+2 300.103538 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+3 301.106888 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+4 302.110238 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+5 303.113588 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+6 304.116938 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+7 305.120288 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+8 306.123638 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+9 307.126988 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+10 308.130338 10.087 C00170 HMDB01173 5'-Deoxy-5'-methylthioadenosine_M+11 309.133688 10.087 C00170 HMDB01173 Ile_M+0 132.1019 10.233 C00407,C06418,C16434 HMDB00172 Ile_M+1 133.105255 10.233 C00407,C06418,C16434 HMDB00172 Ile_M+2 134.108605 10.233 C00407,C06418,C16434 HMDB00172 Ile_M+3 135.111955 10.233 C00407,C06418,C16434 HMDB00172 Ile_M+4 136.115305 10.233 C00407,C06418,C16434 HMDB00172 Ile_M+5 137.118655 10.233 C00407,C06418,C16434 HMDB00172 Ile_M+6 138.122005 10.233 C00407,C06418,C16434 HMDB00172 Leu_M+0 132.1019 10.332 C00123,C01570,C16439 HMDB00687 Leu_M+1 133.105255 10.332 C00123,C01570,C16439 HMDB00687 Leu_M+2 134.108605 10.332 C00123,C01570,C16439 HMDB00687 Leu_M+3 135.111955 10.332 C00123,C01570,C16439 HMDB00687 Leu_M+4 136.115305 10.332 C00123,C01570,C16439 HMDB00687 Leu_M+5 137.118655 10.332 C00123,C01570,C16439 HMDB00687 Leu_M+6 138.122005 10.332 C00123,C01570,C16439 HMDB00687 Asn_M+0 133.0608 10.467 C00152,C01905,C16438 HMDB00168 Asn_M+1 134.064119 10.467 C00152,C01905,C16438 HMDB00168 Asn_M+2 135.067469 10.467 C00152,C01905,C16438 HMDB00168 Asn_M+3 136.070819 10.467 C00152,C01905,C16438 HMDB00168 Asn_M+4 137.074169 10.467 C00152,C01905,C16438 HMDB00168 Pyridoxamine 5'-phosphate_M+0 249.0635 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+1 250.066837 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+2 251.070187 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+3 252.073537 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+4 253.076887 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+5 254.080237 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+6 255.083587 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+7 256.086937 10.470 C00647 HMDB01555 Pyridoxamine 5'-phosphate_M+8 257.090287 10.470 C00647 HMDB01555 Thr_M+0 120.0655 10.527 C00188,C00820 HMDB00167 Thr_M+1 121.06887 10.527 C00188,C00820 HMDB00167 Thr_M+2 122.07222 10.527 C00188,C00820 HMDB00167 Thr_M+3 123.07557 10.527 C00188,C00820 HMDB00167 Thr_M+4 124.07892 10.527 C00188,C00820 HMDB00167 Gln_M+0 147.0764 10.755 C00064,C00303,C00819 HMDB00641,HMDB03423 Gln_M+1 148.079769 10.755 C00064,C00303,C00819 HMDB00641,HMDB03423 Gln_M+2 149.083119 10.755 C00064,C00303,C00819 HMDB00641,HMDB03423 Gln_M+3 150.086469 10.755 C00064,C00303,C00819 HMDB00641,HMDB03423 Gln_M+4 151.089819 10.755 C00064,C00303,C00819 HMDB00641,HMDB03423 Gln_M+5 152.093169 10.755 C00064,C00303,C00819 HMDB00641,HMDB03423 Pro_M+0 116.0706 10.822 C00148,C00763,C16435 HMDB00162,HMDB03411 Pro_M+1 117.073955 10.822 C00148,C00763,C16435 HMDB00162,HMDB03411 Pro_M+2 118.077305 10.822 C00148,C00763,C16435 HMDB00162,HMDB03411 Pro_M+3 119.080655 10.822 C00148,C00763,C16435 HMDB00162,HMDB03411 Pro_M+4 120.084005 10.822 C00148,C00763,C16435 HMDB00162,HMDB03411 Pro_M+5 121.087355 10.822 C00148,C00763,C16435 HMDB00162,HMDB03411 Glu-Glu_M+0 277.1030 10.879 C01425 - Glu-Glu_M+1 278.106379 10.879 C01425 - Glu-Glu_M+2 279.109729 10.879 C01425 - Glu-Glu_M+3 280.113079 10.879 C01425 - Glu-Glu_M+4 281.116429 10.879 C01425 - Glu-Glu_M+5 282.119779 10.879 C01425 - Glu-Glu_M+6 283.123129 10.879 C01425 - Glu-Glu_M+7 284.126479 10.879 C01425 - Glu-Glu_M+8 285.129829 10.879 C01425 - Glu-Glu_M+9 286.133179 10.879 C01425 - Glu-Glu_M+10 287.136529 10.879 C01425 - Glu_M+0 148.0604 10.935 C00025,C00217,C00302 HMDB00148,HMDB03339 Glu_M+1 149.063785 10.935 C00025,C00217,C00302 HMDB00148,HMDB03339 Glu_M+2 150.067135 10.935 C00025,C00217,C00302 HMDB00148,HMDB03339 Glu_M+3 151.070485 10.935 C00025,C00217,C00302 HMDB00148,HMDB03339 Glu_M+4 152.073835 10.935 C00025,C00217,C00302 HMDB00148,HMDB03339 Glu_M+5 153.077185 10.935 C00025,C00217,C00302 HMDB00148,HMDB03339 2-Aminoadipic acid_M+0 162.0761 10.956 C00956 HMDB00510 2-Aminoadipic acid_M+1 163.079435 10.956 C00956 HMDB00510 2-Aminoadipic acid_M+2 164.082785 10.956 C00956 HMDB00510 2-Aminoadipic acid_M+3 165.086135 10.956 C00956 HMDB00510 2-Aminoadipic acid_M+4 166.089485 10.956 C00956 HMDB00510 2-Aminoadipic acid_M+5 167.092835 10.956 C00956 HMDB00510 2-Aminoadipic acid_M+6 168.096185 10.956 C00956 HMDB00510 Trp_M+0 205.0972 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+1 206.100504 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+2 207.103854 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+3 208.107204 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+4 209.110554 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+5 210.113904 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+6 211.117254 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+7 212.120604 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+8 213.123954 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+9 214.127304 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+10 215.130654 11.015 C00078,C00525,C00806 HMDB00929 Trp_M+11 216.134004 11.015 C00078,C00525,C00806 HMDB00929 Citrulline_M+0 176.1030 11.040 C00327 HMDB00904 Citrulline_M+1 177.106318 11.040 C00327 HMDB00904 Citrulline_M+2 178.109668 11.040 C00327 HMDB00904 Citrulline_M+3 179.113018 11.040 C00327 HMDB00904 Citrulline_M+4 180.116368 11.040 C00327 HMDB00904 Citrulline_M+5 181.119718 11.040 C00327 HMDB00904 Citrulline_M+6 182.123068 11.040 C00327 HMDB00904 Phe_M+0 166.0863 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+1 167.089605 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+2 168.092955 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+3 169.096305 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+4 170.099655 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+5 171.103005 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+6 172.106355 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+7 173.109705 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+8 174.113055 11.095 C00079,C02057,C02265 HMDB00159 Phe_M+9 175.116405 11.095 C00079,C02057,C02265 HMDB00159 Betaine_M+0 118.0863 11.266 C00719 HMDB00043 Betaine_M+1 119.089605 11.266 C00719 HMDB00043 Betaine_M+2 120.092955 11.266 C00719 HMDB00043 Betaine_M+3 121.096305 11.266 C00719 HMDB00043 Betaine_M+4 122.099655 11.266 C00719 HMDB00043 Betaine_M+5 123.103005 11.266 C00719 HMDB00043 Cys_M+0 122.0270 11.277 C00097,C00736,C00793 HMDB00574,HMDB03417 Cys_M+1 123.030377 11.277 C00097,C00736,C00793 HMDB00574,HMDB03417 Cys_M+2 124.033727 11.277 C00097,C00736,C00793 HMDB00574,HMDB03417 Cys_M+3 125.037077 11.277 C00097,C00736,C00793 HMDB00574,HMDB03417 Tyr_M+0 182.0812 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+1 183.08452 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+2 184.08787 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+3 185.09122 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+4 186.09457 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+5 187.09792 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+6 188.10127 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+7 189.10462 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+8 190.10797 11.344 C00082,C01536,C06420 HMDB00158 Tyr_M+9 191.11132 11.344 C00082,C01536,C06420 HMDB00158 Asp_M+0 134.0448 11.523 C00049,C00402,C16433 HMDB00191,HMDB06483 Asp_M+1 135.048135 11.523 C00049,C00402,C16433 HMDB00191,HMDB06483 Asp_M+2 136.051485 11.523 C00049,C00402,C16433 HMDB00191,HMDB06483 Asp_M+3 137.054835 11.523 C00049,C00402,C16433 HMDB00191,HMDB06483 Asp_M+4 138.058185 11.523 C00049,C00402,C16433 HMDB00191,HMDB06483 IS_Methionine sulfone 182.048157 11.922967 - - trans-4-Hydroxyproline_M+0 132.0655 12.020 C01157 HMDB00725 trans-4-Hydroxyproline_M+1 133.06887 12.020 C01157 HMDB00725 trans-4-Hydroxyproline_M+2 134.07222 12.020 C01157 HMDB00725 trans-4-Hydroxyproline_M+3 135.07557 12.020 C01157 HMDB00725 trans-4-Hydroxyproline_M+4 136.07892 12.020 C01157 HMDB00725 trans-4-Hydroxyproline_M+5 137.08227 12.020 C01157 HMDB00725 Glutathione (GSSG)_divalent_M+0 307.0833 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+1 308.08661 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+2 309.08996 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+3 310.09331 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+4 311.09666 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+5 312.10001 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+6 313.10336 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+7 314.10671 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+8 315.11006 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+9 316.11341 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+10 317.11676 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+11 318.12011 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+12 319.12346 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+13 320.12681 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+14 321.13016 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+15 322.13351 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+16 323.13686 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+17 324.14021 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+18 325.14356 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+19 326.14691 12.133 C00127 HMDB03337 Glutathione (GSSG)_divalent_M+20 327.15026 12.133 C00127 HMDB03337 γ-Glu-Cys_M+0 251.0696 12.717 C00669 HMDB01049 γ-Glu-Cys_M+1 252.072971 12.717 C00669 HMDB01049 γ-Glu-Cys_M+2 253.076321 12.717 C00669 HMDB01049 γ-Glu-Cys_M+3 254.079671 12.717 C00669 HMDB01049 γ-Glu-Cys_M+4 255.083021 12.717 C00669 HMDB01049 γ-Glu-Cys_M+5 256.086371 12.717 C00669 HMDB01049 γ-Glu-Cys_M+6 257.089721 12.717 C00669 HMDB01049 γ-Glu-Cys_M+7 258.093071 12.717 C00669 HMDB01049 γ-Glu-Cys_M+8 259.096421 12.717 C00669 HMDB01049 Glutathione (GSH)_M+0 308.0911 13.139 C00051 HMDB00125 Glutathione (GSH)_M+1 309.094435 13.139 C00051 HMDB00125 Glutathione (GSH)_M+2 310.097785 13.139 C00051 HMDB00125 Glutathione (GSH)_M+3 311.101135 13.139 C00051 HMDB00125 Glutathione (GSH)_M+4 312.104485 13.139 C00051 HMDB00125 Glutathione (GSH)_M+5 313.107835 13.139 C00051 HMDB00125 Glutathione (GSH)_M+6 314.111185 13.139 C00051 HMDB00125 Glutathione (GSH)_M+7 315.114535 13.139 C00051 HMDB00125 Glutathione (GSH)_M+8 316.117885 13.139 C00051 HMDB00125 Glutathione (GSH)_M+9 317.121235 13.139 C00051 HMDB00125 Glutathione (GSH)_M+10 318.124585 13.139 C00051 HMDB00125 Hypotaurine_M+0 110.0270 17.871 C00519 HMDB00965 Hypotaurine_M+1 111.030377 17.871 C00519 HMDB00965 Hypotaurine_M+2 112.033727 17.871 C00519 HMDB00965 Phosphorylcholine_M+0 184.0733 20.089 C00588 HMDB01565 Phosphorylcholine_M+1 185.076673 20.089 C00588 HMDB01565 Phosphorylcholine_M+2 186.080023 20.089 C00588 HMDB01565 Phosphorylcholine_M+3 187.083373 20.089 C00588 HMDB01565 Phosphorylcholine_M+4 188.086723 20.089 C00588 HMDB01565 Phosphorylcholine_M+5 189.090073 20.089 C00588 HMDB01565 Urea_M+0 61.0396 20.543 C00086 HMDB00294 Urea_M+1 62.042989 20.543 C00086 HMDB00294 Glycerophosphocholine_M+0 258.1101 21.097 C00670 HMDB00086 Glycerophosphocholine_M+1 259.113453 21.097 C00670 HMDB00086 Glycerophosphocholine_M+2 260.116803 21.097 C00670 HMDB00086 Glycerophosphocholine_M+3 261.120153 21.097 C00670 HMDB00086 Glycerophosphocholine_M+4 262.123503 21.097 C00670 HMDB00086 Glycerophosphocholine_M+5 263.126853 21.097 C00670 HMDB00086 Glycerophosphocholine_M+6 264.130203 21.097 C00670 HMDB00086 Glycerophosphocholine_M+7 265.133553 21.097 C00670 HMDB00086 Glycerophosphocholine_M+8 266.136903 21.097 C00670 HMDB00086 DPA 192.13829 21.4157 - - Taurine_M+0 126.0219 21.484 C00245 HMDB00251 Taurine_M+1 127.025292 21.484 C00245 HMDB00251 Taurine_M+2 128.028642 21.484 C00245 HMDB00251 METABOLITES_END #END