#METABOLOMICS WORKBENCH xpan1020_20220920_073034 DATATRACK_ID:3466 STUDY_ID:ST002313 ANALYSIS_ID:AN003779 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Dietary inclusion of nitrite-containing frankfurter exacerbates colorectal PR:PROJECT_TITLE cancer pathology, increases oxidative stress, alters metabolism and causes gut PR:PROJECT_TITLE dybiosis in APCmin mice PR:PROJECT_SUMMARY This study investigated how the colorectal cancer pathology and metabolic status PR:PROJECT_SUMMARY of adenomatous polyposis coli (APC) multiple intestinal neoplasia (min) mice was PR:PROJECT_SUMMARY perturbed following 8 weeks of pork meat consumption. PR:INSTITUTE Institute for Global Food Security PR:LAST_NAME Pan PR:FIRST_NAME Xiaobei PR:ADDRESS 19 Chlorine Gardens, Belfast, Antrim, BT9 5DL, United Kingdom PR:EMAIL x.pan@qub.ac.uk PR:PHONE 02890975984 PR:DOI http://dx.doi.org/10.21228/M81M72 #STUDY ST:STUDY_TITLE Dietary inclusion of nitrite-containing frankfurter exacerbates colorectal ST:STUDY_TITLE cancer pathology, increases oxidative stress, alters metabolism and causes gut ST:STUDY_TITLE dybiosis in APCmin mice ST:STUDY_SUMMARY Colorectal cancer (CRC) is the second most prevelant malignancy in Europe and ST:STUDY_SUMMARY diet is an important modifiable risk factor. Processed meat consumption, ST:STUDY_SUMMARY including meats with preservative salts such as sodium nitrite, have been ST:STUDY_SUMMARY implicated in CRC pathogenesis. This study investigated how the CRC pathology ST:STUDY_SUMMARY and metabolic status of adenomatous polyposis coli (APC) multiple intestinal ST:STUDY_SUMMARY neoplasia (min) mice was perturbed following 8 weeks of pork meat ST:STUDY_SUMMARY consumption.Dietary inclusions (15%) of either nitrite-free pork, nitrite-free ST:STUDY_SUMMARY sausage or nitrite-containing sausage (frankfurter) were compared against a ST:STUDY_SUMMARY parallel control group (100% chow). Comprehensive studies investigated: ST:STUDY_SUMMARY gastrointestinal tract histology (tumours, aberant crypt foci (ACF) and mucin ST:STUDY_SUMMARY deplin foci (MDF), lipid peroxidation (urine and serum), faecal microbiota and ST:STUDY_SUMMARY serum metabolomics (599 metabolites). ST:INSTITUTE Institute for Global Food Security ST:LAST_NAME Pan ST:FIRST_NAME Xiaobei ST:ADDRESS 19 Chlorine Gardens, Belfast, Antrim, BT9 5DL, United Kingdom ST:EMAIL x.pan@qub.ac.uk ST:PHONE 02890975984 ST:SUBMIT_DATE 2022-09-20 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - M10TP1 Group:Control | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_87_0_1_1_00_1008945253.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_87_1_1_1_00_1008945253.raw SUBJECT_SAMPLE_FACTORS - M1TP1 Group:Control | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_74_0_1_1_00_1008945166.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_74_1_1_1_00_1008945166.raw SUBJECT_SAMPLE_FACTORS - M2TP1 Group:Control | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_86_0_1_1_00_1008945171.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_86_1_1_1_00_1008945171.raw SUBJECT_SAMPLE_FACTORS - M3TP1 Group:Control | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_03_0_1_1_00_1008945185.raw; 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RAW_FILE_NAME=MXP500L-0-8111_1008947005_77_1_1_1_00_1008945393.raw SUBJECT_SAMPLE_FACTORS - M25TP1 Group:Sausage | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_89_0_1_1_00_1008945404.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_89_1_1_1_00_1008945404.raw SUBJECT_SAMPLE_FACTORS - M26TP1 Group:Sausage | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_06_0_1_1_00_1008945419.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_06_1_1_1_00_1008945419.raw SUBJECT_SAMPLE_FACTORS - M27TP1 Group:Sausage | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_18_0_1_1_00_1008945423.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_18_1_1_1_00_1008945423.raw SUBJECT_SAMPLE_FACTORS - M28TP1 Group:Sausage | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_30_0_1_1_00_1008945438.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_30_1_1_1_00_1008945438.raw SUBJECT_SAMPLE_FACTORS - M29TP1 Group:Sausage | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_42_0_1_1_00_1008945442.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_42_1_1_1_00_1008945442.raw SUBJECT_SAMPLE_FACTORS - M30TP1 Group:Sausage | Time point:Week 0 RAW_FILE_NAME=MXP500L-0-8111_1008947005_54_0_1_1_00_1008945457.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_54_1_1_1_00_1008945457.raw SUBJECT_SAMPLE_FACTORS - M21TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_58_0_1_1_00_1008945752.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_58_1_1_1_00_1008945752.raw SUBJECT_SAMPLE_FACTORS - M22TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_70_0_1_1_00_1008945767.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_70_1_1_1_00_1008945767.raw SUBJECT_SAMPLE_FACTORS - M23TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_82_0_1_1_00_1008945771.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_82_1_1_1_00_1008945771.raw SUBJECT_SAMPLE_FACTORS - M24TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_94_0_1_1_00_1008945786.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_94_1_1_1_00_1008945786.raw SUBJECT_SAMPLE_FACTORS - M25TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_11_0_1_1_00_1008945791.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_11_1_1_1_00_1008945791.raw SUBJECT_SAMPLE_FACTORS - M26TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_23_0_1_1_00_1008945801.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_23_1_1_1_00_1008945801.raw SUBJECT_SAMPLE_FACTORS - M28TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_35_0_1_1_00_1008945816.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_35_1_1_1_00_1008945816.raw SUBJECT_SAMPLE_FACTORS - M29TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_47_0_1_1_00_1008945821.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_47_1_1_1_00_1008945821.raw SUBJECT_SAMPLE_FACTORS - M30TP2 Group:Sausage | Time point:Week 8 RAW_FILE_NAME=MXP500L-0-8111_1008947005_59_0_1_1_00_1008945835.raw; RAW_FILE_NAME=MXP500L-0-8111_1008947005_59_1_1_1_00_1008945835.raw #COLLECTION CO:COLLECTION_SUMMARY Blood samples were collected from the tails of all animals at week 0 and a final CO:COLLECTION_SUMMARY cardiac puncture blood was taken at the termination of the study (week 8). CO:SAMPLE_TYPE Blood (serum) CO:STORAGE_CONDITIONS -20℃ #TREATMENT TR:TREATMENT_SUMMARY Each treatment group received one of four diets for the duration of the study, TR:TREATMENT_SUMMARY the dietary groups included; Control, which consisted of 100% AIN76 (Altromin, TR:TREATMENT_SUMMARY Germany). Sausage meat (15%)/AIN76 (85%), Frankfurter (15%)/AIN76 (85%), TR:TREATMENT_SUMMARY unprocessed pork (15%)/AIN76 (85%).All meat was freeze dried by European Freeze TR:TREATMENT_SUMMARY Dry (UK) and powderized. Altromin then incorporated this into pellet composed of TR:TREATMENT_SUMMARY 15% meat powder and 85% AIN76. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were dispensed into a 96-well plate, dried at room temperature for 30 SP:SAMPLEPREP_SUMMARY min and then 50 µL of phenylisothiocyanate (PITC) was added. After a further 20 SP:SAMPLEPREP_SUMMARY min incubation at room temperature samples were dried under nitrogen for 1 h. SP:SAMPLEPREP_SUMMARY Ammonium acetate (3 mM) was added, and the plate was shaken at room temperature SP:SAMPLEPREP_SUMMARY for 30 min and centrifuged for 2 min at 500 g. Each well then had 150 µL SP:SAMPLEPREP_SUMMARY transferred from it to a 96 deep well plate along with and equal volume of dH2O. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME Biocrates Quant500 CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-TQ-S MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:MS_COMMENTS ESI positive acquisition Data were acquired using Waters Masslynx and processed MS:MS_COMMENTS using the MetIDQ software. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples M10TP1 M1TP1 M2TP1 M3TP1 M4TP1 M5TP1 M6TP1 M7TP1 M8TP1 M9TP1 M10TP2 M1TP2 M2TP2 M3TP2 M4TP2 M5TP2 M7TP2 M8TP2 M9TP2 M31TP1 M32TP1 M33TP1 M34TP1 M35TP1 M36TP1 M37TP1 M38TP1 M39TP1 M40TP1 M31TP2 M32TP2 M33TP2 M34TP2 M35TP2 M36TP2 M37TP2 M38TP2 M39TP2 M40TP2 M11TP1 M12TP1 M13TP1 M14TP1 M15TP1 M16TP1 M17TP1 M18TP1 M19TP1 M20TP1 M11TP2 M12TP2 M13TP2 M14TP2 M15TP2 M16TP2 M17TP2 M18TP2 M19TP2 M20TP2 M21TP1 M22TP1 M23TP1 M24TP1 M25TP1 M26TP1 M27TP1 M28TP1 M29TP1 M30TP1 M21TP2 M22TP2 M23TP2 M24TP2 M25TP2 M26TP2 M28TP2 M29TP2 M30TP2 Factors Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 0 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Control | Time point:Week 8 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 0 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Frankfurter | Time point:Week 8 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 0 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Pork | Time point:Week 8 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 0 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 Group:Sausage | Time point:Week 8 1-Met-His 2.1500 1.9700 2.5600 3.4400 2.7200 2.7600 2.0200 3.3300 2.1000 2.5100 2.3400 3.1900 1.9800 1.6300 1.1800 1.5300 2.9100 1.7300 4.1600 1.1600 1.9400 2.2600 4.2400 4.9000 2.4500 3.9200 2.8000 2.3700 3.9500 4.6900 3.6000 4.5100 6.0100 5.9300 5.2100 4.9200 4.8900 5.1500 3.2600 2.7800 2.7700 3.8300 2.7700 4.3000 2.6200 3.0600 3.3100 2.6900 3.0400 2.8000 3.2900 3.2000 4.7100 3.1400 2.3000 4.1600 4.4500 5.1400 4.0100 2.3800 3.1300 2.1500 2.6700 2.9000 3.3100 2.1900 3.3100 2.7200 2.6900 4.1000 4.6600 6.7900 5.5400 3.6600 5.7400 3.8000 5.5400 2.5900 3-Met-His 1.1900 1.0700 1.2300 1.7500 1.6600 1.4700 1.0000 2.2400 1.1600 1.1500 1.5000 2.6200 1.2000 1.1100 0.6580 1.0100 1.5400 1.2500 1.8400 0.6910 1.0700 1.1800 2.8800 2.6000 1.4900 2.2000 1.3700 1.4200 2.0500 2.3900 2.5500 2.4100 2.5300 3.3100 2.6600 3.1800 2.6700 2.9700 3.6600 2.0000 1.2300 1.8000 1.6500 2.6000 1.3100 1.6600 1.9000 1.5600 1.5400 1.6600 1.4800 1.5100 2.1000 1.7800 1.3200 2.3700 1.7600 2.7400 2.1100 1.5000 1.7800 1.0700 1.5600 1.9400 2.0700 1.1400 1.6200 1.3500 1.3500 2.9900 3.2700 2.6900 2.0900 2.9700 2.4100 2.3400 2.0900 1.1000 5-AVA 0.1680 0.2590 0.4370 0.3130 0.2320 0.2340 0.2060 0.3140 0.1140 0.1380 0.1720 2.8100 0.1780 0.0820 0.1250 0.1350 0.0830 0.0860 0.0450 0.0510 0.0550 0.0580 0.5790 0.0930 0.0890 0.2580 0.0870 0.0630 0.2470 0.2910 0.3630 0.0680 0.1370 0.1480 0.5680 0.2850 0.2710 0.2810 1.3000 0.1150 0.0770 0.1680 0.1280 2.8400 0.1760 0.0930 0.1820 0.2890 0.1730 0.1320 0.0880 0.1380 0.1360 0.0930 0.1100 0.1120 0.0860 0.1540 0.0960 0.1040 0.1330 0.0870 0.0720 0.0830 0.1140 0.8060 0.1080 0.1130 0.1970 0.8130 0.1130 0.1210 0.3200 1.0100 0.0780 0.0860 0.0510 0.0550 AABA 3.6800 3.4600 4.7000 6.3900 4.9300 4.0500 3.4800 7.8500 3.6100 4.1800 9.5900 11.9000 10.5000 20.1000 11.9000 9.9200 11.9000 14.9000 18.4000 1.4700 2.2000 2.5500 12.9000 8.1500 2.8400 7.2900 2.8800 2.8100 7.1100 6.8000 10.3000 7.1800 6.3400 8.0600 8.0000 8.2500 10.5000 8.3200 20.2000 3.9700 3.1900 4.5200 3.4900 11.0000 3.8400 4.7100 4.8100 4.7400 4.5500 11.4000 21.1000 20.3000 20.8000 13.9000 16.0000 11.3000 14.6000 20.6000 9.2400 3.6800 3.8300 2.5300 4.6400 4.2600 4.6400 4.2000 3.5800 3.5200 4.1800 16.9000 13.0000 14.9000 8.3900 16.7000 8.0000 34.0000 19.2000 23.9000 Ac-Orn 0.0360 ADMA 1.0100 1.0200 1.2200 1.5600 1.2900 1.1800 1.0400 1.4500 0.8700 1.1300 1.0600 2.9000 1.0700 1.2800 0.9220 1.1700 0.9260 0.7310 0.9570 0.5500 0.7550 0.8950 1.0100 1.3200 0.9240 1.2400 1.0200 0.7930 1.2200 1.0700 1.0500 0.9690 1.4400 1.4100 1.4500 1.2100 0.9650 0.8270 0.6850 1.4800 1.0700 1.5300 1.1600 1.7400 1.0900 1.7600 1.3900 0.9760 1.3600 1.1800 1.1900 1.0900 1.2700 1.3500 1.2100 1.4200 0.7910 1.6700 0.9470 0.9580 1.4900 0.8790 1.2200 1.4800 1.4100 1.3600 1.3500 1.2100 1.1000 0.8410 2.1900 1.1000 0.6990 0.8960 1.0800 0.9750 0.7190 1.0400 Ala 578.0000 510.0000 516.0000 1188.0000 1038.0000 780.0000 527.0000 907.0000 587.0000 583.0000 1615.0000 2427.0000 876.0000 1127.0000 896.0000 1010.0000 973.0000 1182.0000 787.0000 295.0000 390.0000 486.0000 1039.0000 808.0000 506.0000 950.0000 598.0000 538.0000 867.0000 813.0000 939.0000 791.0000 628.0000 1086.0000 626.0000 1114.0000 1231.0000 759.0000 1691.0000 1170.0000 527.0000 826.0000 707.0000 959.0000 629.0000 556.0000 689.0000 707.0000 704.0000 1473.0000 1004.0000 1337.0000 1154.0000 765.0000 1220.0000 508.0000 1616.0000 902.0000 769.0000 722.0000 525.0000 776.0000 916.0000 809.0000 773.0000 859.0000 636.0000 562.0000 1916.0000 1333.0000 1568.0000 927.0000 1454.0000 1240.0000 979.0000 1399.0000 399.0000 alpha-AAA 9.5300 7.2900 10.9000 14.6000 8.9100 8.1300 8.7600 9.4400 7.5700 9.7500 34.7000 22.5000 33.4000 47.1000 33.3000 25.4000 22.8000 30.0000 23.6000 2.3100 5.5200 4.9400 12.5000 17.3000 7.0400 13.6000 8.3100 8.0700 14.2000 9.8800 8.1900 20.5000 9.6500 10.9000 9.6400 11.4000 24.2000 13.7000 5.2600 9.9400 7.6500 10.8000 6.1900 9.6800 8.4800 7.9700 8.4300 11.0000 9.9000 23.1000 19.3000 21.8000 21.1000 39.2000 16.8000 16.8000 20.2000 22.1000 25.6000 8.2400 7.6700 7.4900 6.9500 9.5100 9.1000 4.3500 7.1800 8.3900 8.4700 17.1000 31.4000 49.0000 38.1000 8.4000 25.6000 17.1000 62.0000 9.1500 Anserine 0.6860 0.4100 0.6750 0.8490 0.6730 0.6740 0.4280 0.9040 0.5410 0.6690 0.3510 0.5240 0.4670 0.3670 0.3580 0.4200 0.3100 0.3270 0.4720 0.2990 0.6300 0.6670 1.2000 1.5400 0.5280 1.0100 1.0900 1.0600 1.2700 0.5370 0.6280 0.5850 0.6010 0.5770 0.5660 0.6120 0.5690 0.4820 0.8410 1.3000 0.5320 0.8900 0.5370 1.1700 0.6360 0.5740 0.7570 0.9980 0.9270 0.3660 0.2800 0.3430 0.6110 0.4530 0.3440 0.4050 2.4600 0.4970 0.4180 0.6400 1.5200 0.6230 0.6060 1.1600 1.2700 0.5090 0.6220 1.0700 0.8740 0.6640 0.8960 0.5390 0.4280 0.6580 0.4910 0.5910 0.4430 0.2010 Arg 125.0000 113.0000 35.9000 125.0000 397.0000 57.5000 129.0000 166.0000 432.0000 118.0000 107.0000 224.0000 134.0000 134.0000 139.0000 42.4000 53.2000 77.7000 163.0000 162.0000 10.7000 319.0000 59.4000 70.6000 106.0000 206.0000 195.0000 215.0000 245.0000 217.0000 150.0000 182.0000 249.0000 183.0000 312.0000 60.8000 145.0000 79.0000 249.0000 55.7000 67.3000 97.5000 92.4000 101.0000 187.0000 196.0000 199.0000 233.0000 179.0000 235.0000 115.0000 269.0000 162.0000 106.0000 110.0000 82.2000 116.0000 109.0000 98.1000 88.7000 73.8000 94.3000 102.0000 517.0000 315.0000 246.0000 140.0000 187.0000 181.0000 194.0000 164.0000 Asn 33.4000 30.4000 30.6000 98.3000 83.1000 62.3000 21.5000 53.6000 34.8000 33.4000 68.9000 135.0000 66.7000 74.3000 80.8000 69.6000 48.0000 55.7000 48.7000 18.7000 23.1000 28.0000 56.7000 43.6000 35.9000 50.2000 41.1000 33.3000 44.5000 45.1000 62.4000 54.0000 48.2000 73.4000 53.3000 51.9000 61.7000 58.3000 83.2000 95.2000 30.9000 46.7000 31.8000 48.9000 28.6000 27.3000 40.4000 44.0000 37.9000 68.3000 72.2000 87.3000 68.7000 84.9000 63.4000 74.2000 32.5000 82.7000 50.5000 44.2000 38.3000 29.7000 52.1000 63.8000 49.4000 86.6000 56.0000 36.9000 33.2000 84.0000 112.0000 77.8000 45.8000 75.7000 63.1000 67.7000 156.0000 50.1000 Asp 10.9000 10.7000 9.7000 35.7000 38.2000 23.5000 8.7600 20.5000 10.0000 9.7800 11.6000 252.0000 6.7500 20.1000 26.5000 33.0000 10.9000 6.3700 8.1400 7.0000 6.5700 9.3500 10.3000 11.8000 8.0400 16.5000 10.1000 7.9000 10.6000 18.4000 9.3500 10.1000 13.3000 10.8000 16.1000 19.2000 8.2700 5.2800 11.6000 70.5000 8.0200 10.3000 15.9000 16.4000 8.2400 14.9000 10.5000 8.2400 8.9900 18.8000 31.8000 48.3000 8.8700 30.7000 5.8500 54.0000 5.2500 20.1000 8.4600 14.2000 12.6000 6.7100 14.4000 16.1000 11.9000 7.6400 11.1000 8.2600 8.8300 40.6000 243.0000 13.4000 10.4000 12.9000 19.5000 7.7800 28.4000 4.3600 BABA 0.0960 0.1050 0.1430 0.1640 0.1270 0.1510 0.1030 0.1220 0.0890 0.1090 0.0710 0.1940 0.0380 0.0640 0.0390 0.0820 0.0810 0.0640 0.1470 0.0120 0.0770 0.0970 0.0890 0.1150 0.0720 0.0960 0.0810 0.0980 0.0980 0.0820 0.1040 0.1000 0.1030 0.1110 0.0990 0.1300 0.1070 0.1700 0.1280 0.1220 0.1090 0.1300 0.0800 0.1700 0.0880 0.1530 0.1090 0.1120 0.1120 0.0420 0.0900 0.0900 0.1400 0.0840 0.0990 0.0910 0.1300 0.1100 0.0670 0.1050 0.1190 0.0910 0.0660 0.0920 0.0840 0.0940 0.1390 0.0750 0.1220 0.0960 0.1910 0.0940 0.1120 0.1080 0.0660 0.1190 0.0670 0.1400 beta-Ala 2.9000 2.9900 3.4000 4.7700 3.5400 2.9800 2.5800 3.6400 2.9500 2.9000 2.0700 5.6900 1.5900 1.9700 1.9200 2.2200 1.3600 1.2300 1.5000 1.3400 1.9700 2.3300 1.8200 2.7000 2.4300 2.2500 2.4300 2.0600 2.3100 2.0100 1.7600 1.8400 1.9100 1.8100 2.1200 2.0500 1.6100 1.1400 0.5440 4.2900 2.9300 3.7600 3.5900 2.8000 3.0100 3.6000 3.3500 3.2600 3.4500 1.7700 2.3600 2.2500 1.4700 2.1900 0.8990 2.8800 0.9550 2.9600 1.9700 3.1300 3.9900 2.7600 2.7700 3.0600 3.1400 3.0900 2.5600 2.7200 2.4500 1.1500 3.9400 1.8900 1.8700 0.7470 2.0600 1.1400 1.3100 0.5480 Betaine 43.8000 45.6000 51.6000 65.6000 86.4000 59.6000 41.6000 70.4000 64.1000 62.4000 37.1000 106.0000 31.4000 33.9000 50.9000 44.1000 52.1000 28.0000 52.2000 27.8000 41.0000 39.6000 51.5000 59.5000 72.1000 61.7000 51.2000 35.0000 54.1000 73.9000 70.5000 45.2000 75.2000 85.4000 84.8000 72.3000 43.9000 44.1000 32.4000 78.8000 49.6000 62.5000 69.4000 74.2000 61.3000 60.8000 64.9000 55.0000 48.1000 42.1000 74.2000 58.3000 54.1000 49.9000 48.6000 79.4000 33.1000 62.0000 38.4000 62.3000 60.0000 37.2000 64.4000 71.2000 63.8000 117.0000 52.5000 40.0000 44.8000 34.6000 68.9000 30.7000 41.3000 27.8000 39.7000 53.3000 29.2000 47.3000 c4-OH-Pro 0.0040 0.0260 0.0350 0.0060 0.0110 0.0140 0.0250 0.0210 0.0150 0.0260 0.0100 0.0240 0.0060 0.0110 0.0200 0.0090 0.0240 0.0120 0.0380 0.0130 0.0150 0.0130 0.0100 0.0190 0.0220 0.0210 0.0220 0.0120 0.0080 0.0070 0.0220 0.0110 0.0020 0.0200 0.0070 0.0180 0.0150 0.0020 0.0040 0.0040 0.0180 0.0060 0.0030 0.0190 0.0410 0.0050 0.0040 0.0030 Carnosine 2.2800 1.6300 2.3400 3.6000 2.3700 2.8000 1.6700 2.8900 5.8200 2.8700 0.1990 0.5230 0.3800 0.2040 0.1860 0.3200 0.1870 0.1110 0.2560 0.7230 1.4900 1.9700 2.4900 4.4100 2.5900 2.4500 2.7900 1.8700 3.8100 0.5680 0.3690 0.9620 0.5850 0.5490 0.5260 0.3670 0.5110 0.7700 0.2330 4.8500 1.7800 2.4200 2.8900 2.0300 2.3400 2.2100 3.4600 1.9700 2.9900 0.1710 0.1450 0.2090 0.4150 0.2620 0.0650 0.3250 1.3800 0.3100 0.2590 1.8500 5.3000 1.3700 2.2300 2.8400 3.0600 1.3100 2.0400 2.7000 3.1600 0.2590 0.3950 1.0000 0.3460 0.1720 0.3460 0.2850 0.8120 0.0680 Cit 82.6000 79.6000 78.5000 128.0000 108.0000 85.0000 76.1000 112.0000 71.1000 85.4000 100.0000 118.0000 138.0000 103.0000 123.0000 136.0000 76.1000 76.5000 90.9000 34.6000 50.4000 64.0000 90.4000 90.8000 78.0000 104.0000 79.8000 76.2000 96.1000 85.0000 79.4000 111.0000 106.0000 139.0000 109.0000 119.0000 125.0000 103.0000 84.2000 105.0000 67.9000 109.0000 74.9000 112.0000 72.9000 81.7000 86.2000 84.3000 82.2000 88.1000 89.1000 89.0000 121.0000 96.8000 89.2000 173.0000 98.3000 149.0000 86.4000 82.3000 83.7000 67.2000 75.3000 123.0000 103.0000 112.0000 123.0000 89.7000 72.9000 98.8000 84.6000 123.0000 89.5000 82.5000 90.3000 91.3000 102.0000 86.1000 Creatinine 15.6000 13.0000 19.2000 22.5000 25.4000 28.6000 18.4000 21.0000 22.9000 15.9000 14.3000 18.6000 16.0000 16.4000 15.2000 16.3000 13.3000 14.0000 17.5000 9.1800 15.3000 17.6000 30.5000 25.0000 14.5000 21.1000 21.1000 20.4000 26.3000 17.4000 17.6000 25.0000 19.0000 22.3000 21.3000 20.6000 21.8000 17.5000 13.7000 21.1000 16.7000 22.9000 25.8000 22.1000 19.5000 18.3000 17.7000 18.5000 21.7000 22.9000 15.3000 16.6000 18.6000 19.2000 13.6000 20.5000 21.3000 22.3000 18.2000 18.4000 20.9000 17.1000 18.4000 27.6000 21.1000 25.2000 21.0000 23.7000 17.9000 23.9000 20.8000 26.7000 15.0000 16.5000 17.4000 14.5000 18.2000 13.2000 Cys 30.4000 27.7000 36.8000 60.5000 46.6000 41.9000 33.8000 31.7000 35.7000 35.4000 28.6000 57.4000 38.0000 35.1000 28.4000 26.9000 32.7000 30.0000 33.9000 12.3000 22.5000 26.4000 27.3000 36.8000 33.0000 33.1000 36.2000 34.0000 31.8000 25.1000 22.3000 34.5000 34.3000 37.8000 27.2000 30.4000 29.1000 39.5000 18.4000 50.6000 37.6000 47.3000 35.7000 22.1000 33.5000 44.7000 45.9000 39.7000 43.3000 31.1000 32.7000 24.2000 29.7000 28.4000 27.2000 45.7000 33.5000 36.1000 39.5000 41.2000 48.5000 30.1000 37.6000 44.5000 39.5000 32.7000 45.6000 40.0000 36.9000 17.2000 39.8000 25.8000 37.2000 15.7000 33.1000 32.9000 31.8000 29.9000 Cystine 0.5200 0.7400 0.5970 2.8400 1.7600 1.6100 0.6360 0.8900 0.6590 0.5860 0.4260 0.5800 0.3920 0.7950 1.0100 0.4120 0.3740 0.2390 0.5260 0.1240 0.5480 0.5260 0.5180 0.5240 0.8130 0.7510 0.6650 0.7590 0.5310 0.3600 0.2310 1.1400 0.4460 0.5360 0.1100 0.5370 0.1950 1.0100 0.1290 2.5300 0.9110 1.1600 0.7030 0.4400 0.5960 1.4300 1.2700 0.8870 0.8910 0.5530 0.5710 1.0900 0.2720 0.5310 0.2340 1.6200 0.5730 0.7230 0.6110 0.9010 1.4100 0.8430 1.3700 1.4400 1.1400 0.8260 1.6400 1.2400 0.9260 0.5760 1.8700 0.4680 0.6890 0.1980 0.3720 0.4140 0.9960 0.2840 DOPA 0.2490 0.2550 0.2470 0.2970 0.2710 0.2680 0.2630 0.2570 0.2440 0.2520 0.2400 0.2350 0.2470 0.2480 0.2380 0.2420 0.2250 0.2310 0.2270 0.2360 0.2410 0.2490 0.2480 0.2520 0.2570 0.2530 0.2480 0.2400 0.2440 0.2260 0.2240 0.2320 0.2260 0.2260 0.2200 0.2240 0.2280 0.2310 0.2270 0.2570 0.2500 0.2570 0.2420 0.2380 0.2570 0.2430 0.2620 0.2500 0.2480 0.2370 0.2280 0.2320 0.2270 0.2440 0.2270 0.2310 0.2300 0.2380 0.2300 0.2550 0.2420 0.2520 0.2500 0.2580 0.2650 0.2800 0.2540 0.2520 0.2440 0.2390 0.2260 0.2430 0.2270 0.2360 0.2260 0.2210 0.2430 0.2210 Dopamine 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0640 0.0610 0.0610 0.0650 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 0.0610 GABA 0.2880 0.3060 0.4020 0.6110 0.3860 0.3300 0.3370 0.4240 0.3270 0.3330 0.3310 1.1400 0.2600 0.3770 0.3550 0.4080 0.2240 0.2890 0.2540 0.2260 0.2290 0.2740 0.2320 0.2660 0.2870 0.3220 0.2690 0.3150 0.3260 0.4010 0.3560 0.2260 0.2990 0.3440 0.4360 0.4310 0.3830 0.2790 0.2150 0.4140 0.3370 0.3800 0.4010 0.4260 0.3520 0.3890 0.3420 0.4050 0.4150 0.3000 0.3310 0.4230 0.2540 0.3170 0.2210 0.3940 0.2500 0.3660 0.2780 0.3400 0.3600 0.3710 0.2730 0.3450 0.3440 2.0400 0.3330 0.3140 0.3530 0.2680 0.8100 0.3110 0.2530 0.2800 0.2760 0.2430 0.2230 0.2010 Gln 653.0000 582.0000 676.0000 1141.0000 988.0000 832.0000 568.0000 766.0000 682.0000 728.0000 739.0000 808.0000 588.0000 860.0000 852.0000 775.0000 708.0000 673.0000 851.0000 329.0000 458.0000 561.0000 994.0000 961.0000 609.0000 999.0000 767.0000 688.0000 860.0000 704.0000 683.0000 730.0000 804.0000 886.0000 813.0000 1006.0000 768.0000 856.0000 1035.0000 1183.0000 605.0000 867.0000 683.0000 681.0000 622.0000 735.0000 921.0000 884.0000 849.0000 651.0000 725.0000 809.0000 850.0000 752.0000 638.0000 795.0000 487.0000 670.0000 482.0000 871.0000 810.0000 648.0000 835.0000 881.0000 773.0000 997.0000 753.0000 765.0000 709.0000 905.0000 510.0000 653.0000 573.0000 896.0000 682.0000 863.0000 942.0000 680.0000 Glu 145.0000 119.0000 139.0000 239.0000 170.0000 172.0000 122.0000 180.0000 121.0000 149.0000 131.0000 413.0000 105.0000 147.0000 118.0000 107.0000 66.5000 102.0000 131.0000 46.0000 67.7000 95.8000 120.0000 163.0000 111.0000 142.0000 109.0000 103.0000 159.0000 99.1000 93.5000 93.0000 83.8000 89.9000 102.0000 112.0000 117.0000 78.9000 62.6000 292.0000 111.0000 149.0000 161.0000 178.0000 107.0000 152.0000 138.0000 141.0000 133.0000 142.0000 141.0000 120.0000 96.8000 142.0000 60.3000 150.0000 94.3000 188.0000 104.0000 113.0000 164.0000 87.5000 120.0000 137.0000 143.0000 131.0000 125.0000 90.1000 104.0000 122.0000 298.0000 141.0000 104.0000 74.7000 112.0000 77.4000 205.0000 44.3000 Gly 331.0000 286.0000 292.0000 633.0000 570.0000 463.0000 286.0000 563.0000 301.0000 298.0000 392.0000 1579.0000 262.0000 339.0000 403.0000 330.0000 295.0000 245.0000 304.0000 167.0000 238.0000 277.0000 317.0000 357.0000 322.0000 417.0000 315.0000 307.0000 393.0000 506.0000 409.0000 342.0000 483.0000 519.0000 574.0000 486.0000 454.0000 389.0000 273.0000 677.0000 308.0000 423.0000 368.0000 648.0000 333.0000 371.0000 399.0000 349.0000 364.0000 501.0000 544.0000 664.0000 474.0000 586.0000 396.0000 652.0000 216.0000 567.0000 317.0000 373.0000 378.0000 271.0000 371.0000 427.0000 400.0000 416.0000 413.0000 297.0000 285.0000 379.0000 1413.0000 373.0000 328.0000 290.0000 476.0000 451.0000 465.0000 315.0000 HArg 0.4680 0.6370 0.6670 0.6470 0.4700 0.4590 0.5270 0.6880 0.5560 0.5950 0.3980 0.5240 0.5750 0.6140 0.9190 0.8030 0.3000 0.3160 0.2970 0.2680 0.4380 0.4430 0.8940 1.2300 0.4730 1.0500 0.5380 0.4130 1.0800 0.7300 0.5770 0.8490 0.6000 0.8520 0.9160 0.7500 0.7310 0.7000 0.5090 0.5260 0.5660 0.5700 0.6590 0.6080 0.5310 1.0500 0.5370 0.6200 0.7700 0.3190 0.2750 0.4350 0.2590 0.5350 0.5290 0.4150 0.2410 0.3530 0.2940 0.7920 0.9260 0.4710 0.9470 0.7810 0.5970 0.6320 0.7980 0.9050 0.6090 0.4300 0.2630 0.4680 0.2490 0.5070 0.4420 0.5300 0.2540 0.3730 HCys 1.6700 2.0100 2.6000 3.2200 2.3400 1.9600 2.6200 2.0600 1.8100 2.4000 3.5700 3.2900 9.6500 6.0700 3.6000 3.6400 3.5700 6.6900 2.6000 0.7760 0.7980 2.0400 2.5700 3.1700 1.6400 2.5200 2.5900 2.2900 1.6600 2.1100 2.1100 3.8900 2.0900 2.9000 2.0700 2.1000 4.2900 3.7700 1.2700 2.6600 1.6200 3.0800 1.7900 1.6800 1.6500 2.6600 3.1000 2.1600 2.6600 2.2200 2.0000 1.7000 2.6200 2.9100 1.6400 4.1800 2.7200 2.7400 4.1500 2.1400 2.9500 2.0400 1.6300 2.4500 2.7300 1.4600 2.3600 2.5100 1.7400 2.3900 2.2800 4.3000 3.8800 2.1900 2.7600 2.0100 5.3200 2.5000 His 64.5000 49.5000 61.9000 195.0000 176.0000 134.0000 53.5000 83.2000 215.0000 71.7000 93.5000 145.0000 95.2000 102.0000 115.0000 101.0000 78.8000 84.6000 67.7000 33.1000 42.2000 51.3000 93.3000 69.9000 106.0000 77.4000 76.3000 63.6000 60.2000 82.0000 75.2000 110.0000 83.4000 108.0000 86.4000 94.3000 91.4000 91.5000 179.0000 193.0000 50.9000 76.6000 57.1000 44.0000 57.9000 30.7000 131.0000 78.7000 73.5000 92.4000 116.0000 96.6000 90.8000 110.0000 103.0000 116.0000 64.1000 96.4000 71.9000 92.0000 70.2000 53.1000 81.5000 88.2000 75.7000 89.7000 85.8000 72.1000 87.2000 147.0000 122.0000 105.0000 65.6000 133.0000 82.5000 100.0000 235.0000 94.3000 Histamine 6.4500 2.7500 1.8200 1.3800 1.5100 1.1100 2.0500 4.2300 1.8300 1.0900 0.6640 0.8230 0.4350 0.6440 0.5310 0.5970 0.4520 0.6400 0.9760 1.5600 1.4300 1.3400 1.3400 2.4300 1.9700 3.5500 1.8300 1.0200 3.6300 0.4450 0.7160 0.5330 0.5320 0.5350 0.6100 0.9790 0.5140 0.5430 0.2710 2.5900 0.9150 1.7600 3.5400 4.7100 0.9940 4.0700 1.5700 1.0600 1.6900 0.7900 0.6020 0.5710 0.8870 0.4710 0.3910 0.6400 0.7020 0.6040 0.5970 2.9300 2.6100 1.1500 2.4200 2.5800 4.3800 1.4200 1.5700 0.5090 1.6400 0.4020 0.9480 0.5730 0.4180 0.3430 0.6090 0.6410 0.4880 0.3420 Ile 91.1000 76.6000 109.0000 218.0000 154.0000 145.0000 85.9000 144.0000 71.4000 86.3000 146.0000 280.0000 175.0000 201.0000 186.0000 189.0000 120.0000 146.0000 99.9000 33.4000 55.6000 63.0000 121.0000 116.0000 74.8000 113.0000 85.7000 70.6000 105.0000 110.0000 137.0000 149.0000 120.0000 131.0000 97.2000 160.0000 151.0000 155.0000 127.0000 168.0000 75.6000 90.5000 67.6000 138.0000 79.6000 96.0000 81.8000 102.0000 100.0000 184.0000 191.0000 146.0000 180.0000 181.0000 107.0000 229.0000 86.8000 235.0000 153.0000 77.2000 104.0000 68.5000 116.0000 134.0000 141.0000 121.0000 99.8000 99.2000 93.8000 193.0000 256.0000 291.0000 111.0000 127.0000 117.0000 155.0000 379.0000 137.0000 Kynurenine 1.1900 1.0400 1.2800 2.8700 1.3800 1.3900 1.0700 1.4000 1.1500 1.5000 0.7430 0.9360 1.1500 1.2000 1.1300 1.1000 0.7310 0.8460 0.7290 0.5850 1.1600 1.1500 1.9200 2.2200 1.5700 1.3600 2.0900 1.5500 1.2400 1.0000 0.9260 1.2300 1.0500 0.9290 1.2400 1.1300 1.2200 0.9740 1.0300 1.4700 1.0400 1.4700 1.0100 1.1800 1.0600 1.4500 1.0600 1.1000 1.6300 0.5000 0.5170 0.4410 0.6950 0.6450 0.6920 0.4760 0.5640 0.6200 0.5310 1.2500 1.4200 1.0800 1.4000 2.1900 1.9600 1.5600 1.7100 1.8400 1.5200 0.7960 0.5710 0.9390 0.5570 0.8350 0.5110 0.4900 0.8600 0.5100 Leu 189.0000 172.0000 197.0000 825.0000 531.0000 446.0000 178.0000 291.0000 156.0000 187.0000 231.0000 540.0000 267.0000 321.0000 383.0000 303.0000 169.0000 242.0000 161.0000 74.3000 110.0000 131.0000 189.0000 202.0000 156.0000 244.0000 194.0000 155.0000 170.0000 177.0000 207.0000 264.0000 184.0000 208.0000 153.0000 228.0000 253.0000 266.0000 211.0000 622.0000 151.0000 189.0000 151.0000 181.0000 151.0000 146.0000 171.0000 222.0000 203.0000 271.0000 356.0000 282.0000 302.0000 267.0000 157.0000 361.0000 135.0000 358.0000 208.0000 187.0000 191.0000 144.0000 224.0000 290.0000 283.0000 207.0000 203.0000 180.0000 151.0000 337.0000 462.0000 440.0000 166.0000 206.0000 173.0000 252.0000 219.0000 Lys 351.0000 402.0000 400.0000 299.0000 874.0000 378.0000 397.0000 522.0000 907.0000 598.0000 744.0000 870.0000 343.0000 420.0000 323.0000 190.0000 267.0000 314.0000 615.0000 550.0000 397.0000 844.0000 475.0000 317.0000 555.0000 542.0000 580.0000 956.0000 446.0000 663.0000 472.0000 649.0000 670.0000 554.0000 804.0000 360.0000 434.0000 381.0000 526.0000 360.0000 457.0000 463.0000 447.0000 488.0000 463.0000 480.0000 646.0000 492.0000 525.0000 211.0000 539.0000 399.0000 529.0000 505.0000 343.0000 653.0000 661.0000 534.0000 430.0000 496.0000 461.0000 397.0000 611.0000 670.0000 315.0000 801.0000 411.0000 477.0000 395.0000 Met 79.3000 66.3000 71.4000 259.0000 213.0000 155.0000 76.9000 146.0000 72.7000 74.3000 157.0000 215.0000 196.0000 205.0000 202.0000 187.0000 84.8000 140.0000 68.3000 36.4000 46.6000 79.9000 126.0000 107.0000 91.0000 135.0000 102.0000 75.9000 107.0000 115.0000 95.8000 263.0000 78.4000 152.0000 68.2000 98.9000 234.0000 153.0000 141.0000 257.0000 60.0000 105.0000 68.9000 96.8000 67.3000 68.1000 80.3000 92.7000 82.8000 109.0000 119.0000 124.0000 88.1000 200.0000 82.5000 138.0000 54.2000 124.0000 110.0000 118.0000 77.3000 65.4000 102.0000 143.0000 114.0000 102.0000 115.0000 74.0000 64.2000 180.0000 133.0000 214.0000 103.0000 144.0000 93.1000 74.2000 270.0000 58.9000 Met-SO 2.3700 2.3900 2.1200 4.4700 3.6500 2.4300 2.8500 3.1300 2.2600 2.4800 20.0000 16.1000 41.9000 38.0000 10.9000 21.3000 9.2900 27.2000 5.7600 0.9830 1.4300 2.4800 4.8200 3.3900 2.6900 3.4200 2.9800 2.3300 2.6400 4.8200 3.0600 7.9900 2.6100 6.5900 4.3800 3.9100 10.4000 6.0600 6.1000 3.6700 1.9800 3.0800 2.0200 2.5100 2.3400 2.0800 2.4000 2.3000 2.1300 10.4000 5.0100 8.0300 8.1000 33.2000 5.4300 10.7000 2.8600 18.8000 12.9000 3.9300 2.1100 2.3600 2.5900 4.2500 3.0700 2.9200 2.7600 1.9700 1.7200 13.1000 5.7100 61.2000 15.1000 7.7200 10.1000 3.8400 38.0000 3.1400 Nitro-Tyr Orn 153.0000 166.0000 251.0000 372.0000 419.0000 427.0000 131.0000 300.0000 225.0000 161.0000 133.0000 121.0000 158.0000 221.0000 151.0000 159.0000 89.4000 82.2000 104.0000 102.0000 132.0000 136.0000 101.0000 103.0000 256.0000 216.0000 238.0000 150.0000 201.0000 95.2000 106.0000 96.9000 91.8000 114.0000 85.6000 151.0000 109.0000 121.0000 122.0000 1525.0000 193.0000 196.0000 184.0000 156.0000 186.0000 280.0000 227.0000 203.0000 211.0000 110.0000 235.0000 970.0000 101.0000 121.0000 138.0000 166.0000 81.6000 117.0000 87.1000 265.0000 196.0000 152.0000 245.0000 283.0000 265.0000 279.0000 294.0000 212.0000 213.0000 351.0000 118.0000 125.0000 119.0000 191.0000 99.6000 106.0000 280.0000 128.0000 PAG 0.6280 0.4080 0.8320 0.7290 0.8460 0.9800 1.1100 1.3700 0.6570 0.5650 1.9700 3.5200 2.0700 1.5100 1.5600 2.3800 1.7300 1.1700 0.7040 0.4510 0.3930 0.5670 1.0500 1.6200 0.6960 1.7500 0.5080 0.6150 1.9300 1.8600 1.2600 1.3300 1.7900 4.1100 1.9900 3.6900 2.4600 1.9000 0.6630 0.6490 0.5640 1.2500 0.5230 2.4900 0.9030 0.4070 0.5610 0.5830 0.6010 1.6700 1.6600 1.5100 1.6700 1.7500 1.2900 2.0600 4.2600 2.1900 1.6300 0.4300 0.5800 0.7080 0.3800 0.5240 0.6980 0.3120 0.6380 0.5620 0.6750 1.2500 3.2200 1.8600 1.6400 0.8930 1.5500 0.8130 1.0400 1.2100 PEA Phe 97.0000 71.4000 94.2000 220.0000 166.0000 148.0000 85.2000 114.0000 83.3000 95.7000 109.0000 211.0000 115.0000 143.0000 149.0000 144.0000 84.6000 98.7000 94.2000 33.7000 61.5000 77.1000 110.0000 85.0000 92.9000 102.0000 109.0000 90.4000 87.4000 88.6000 97.8000 110.0000 95.1000 122.0000 99.0000 100.0000 121.0000 114.0000 155.0000 183.0000 76.8000 111.0000 71.8000 74.8000 78.3000 67.3000 93.7000 113.0000 103.0000 136.0000 132.0000 137.0000 140.0000 157.0000 127.0000 139.0000 91.5000 144.0000 105.0000 96.1000 94.6000 77.5000 96.5000 122.0000 117.0000 132.0000 110.0000 99.0000 88.0000 165.0000 178.0000 147.0000 78.7000 135.0000 101.0000 154.0000 252.0000 124.0000 PheAlaBetaine 0.0050 0.0090 0.0060 0.0060 0.0130 0.0020 0.0100 0.0060 0.0110 0.0080 0.0070 0.0050 0.0080 0.0040 0.0050 0.0050 0.0050 0.0060 0.0080 0.0110 0.0050 0.0070 0.0090 0.0080 0.0070 0.0080 0.0060 0.0060 0.0070 0.0120 0.0060 0.0060 0.0060 0.0110 0.0100 0.0080 0.0070 0.0060 0.0130 0.0110 0.0080 0.0120 0.0060 0.0140 0.0080 0.0080 0.0200 0.0040 0.0090 0.0060 0.0070 0.0060 0.0070 0.0130 0.0040 0.0050 0.0110 0.0100 0.0070 0.0080 0.0100 0.0060 0.0060 0.0110 0.0110 0.0030 0.0050 0.0020 0.0150 0.0050 0.0090 0.0050 0.0060 0.0100 0.0070 0.0060 0.0050 0.0030 Pro 138.0000 110.0000 94.9000 326.0000 301.0000 211.0000 115.0000 224.0000 122.0000 121.0000 276.0000 583.0000 315.0000 310.0000 330.0000 358.0000 154.0000 258.0000 133.0000 71.4000 90.5000 117.0000 231.0000 182.0000 164.0000 217.0000 153.0000 110.0000 185.0000 204.0000 213.0000 282.0000 177.0000 281.0000 164.0000 210.0000 326.0000 250.0000 318.0000 360.0000 101.0000 172.0000 124.0000 239.0000 138.0000 129.0000 163.0000 137.0000 133.0000 254.0000 213.0000 219.0000 221.0000 383.0000 166.0000 242.0000 116.0000 341.0000 189.0000 155.0000 146.0000 101.0000 218.0000 285.0000 225.0000 243.0000 198.0000 120.0000 115.0000 315.0000 480.0000 364.0000 151.0000 287.0000 213.0000 165.0000 403.0000 110.0000 ProBetaine 2.3300 1.9500 2.6700 3.9300 3.8800 3.3100 2.7700 2.4400 2.0400 2.8300 1.8000 1.4400 0.9890 0.7610 1.1900 1.9200 2.0600 0.9480 0.9030 0.8580 1.5200 1.8900 1.1900 1.1700 2.4700 2.0600 2.3600 2.1400 1.9600 1.0800 1.1300 0.8880 1.0900 1.0200 1.0800 1.0100 1.2000 1.0500 1.2500 3.9000 1.8900 3.1000 2.3500 1.5900 2.5500 2.4600 2.2000 2.4200 2.3100 0.9530 1.7300 1.3600 1.6400 1.1500 0.8160 1.4500 1.1100 1.6200 1.4300 2.9700 2.6700 1.8900 1.9500 2.4200 2.3500 1.9300 2.3700 1.9600 1.7100 1.3600 2.8300 0.9820 1.3900 1.2500 1.1800 1.6100 1.4800 1.4400 Putrescine 2.4700 1.6600 1.9100 2.2500 1.5400 1.7800 1.6500 2.4000 1.6400 2.0600 1.8200 4.9500 1.2300 1.6500 0.8700 1.5100 1.2300 1.1100 1.7500 0.6330 1.1500 1.3900 1.6200 2.3900 1.4400 2.1000 1.7400 1.5000 2.2900 1.5700 1.5000 0.8520 1.6200 1.4300 1.7600 1.8500 1.1500 0.9780 0.4430 2.2700 1.7600 2.4100 2.0900 2.7500 1.5400 2.7700 1.9500 2.0700 2.3400 2.0300 1.9600 2.4400 2.0500 2.2000 1.4400 2.6000 0.8760 2.5000 1.8300 1.4200 2.6900 1.3000 1.2700 1.9000 1.8600 1.2000 1.6000 1.5200 1.8100 0.9300 5.0800 1.6200 1.3100 0.5940 2.2000 1.3700 0.9550 1.0200 Sarcosine 1.7200 0.8790 1.8300 2.2600 1.7800 1.4800 1.8700 1.3600 1.2400 1.7600 2.8600 3.4000 3.0900 2.8400 2.7200 3.3200 1.0400 2.5600 1.1400 0.4740 0.9520 1.1100 2.2500 1.3000 1.9500 1.5500 1.7100 1.2800 1.3400 1.6500 1.8700 3.2900 1.3300 1.6700 1.0200 1.2800 3.8100 4.3400 3.9500 1.9800 0.9880 2.1400 0.9790 1.4000 1.2700 0.7290 1.2200 2.3400 1.5100 1.6300 0.9450 1.3100 1.9000 4.0100 1.6300 1.3800 1.4500 1.8300 2.3500 1.8800 1.1200 1.3600 1.1000 2.5700 2.5900 0.7990 1.9500 1.2300 1.0800 3.4000 3.2300 4.2100 2.4700 3.3600 1.7600 1.8900 5.3200 1.0300 SDMA 0.2100 0.2040 0.2920 0.3160 0.2450 0.2670 0.2120 0.2910 0.1800 0.2310 0.2160 0.4990 0.1860 0.2350 0.1660 0.1960 0.2000 0.1580 0.2510 0.1000 0.1620 0.1870 0.2350 0.3040 0.1890 0.2770 0.2180 0.1970 0.2850 0.2420 0.2640 0.1870 0.3670 0.3240 0.3290 0.3150 0.2170 0.2170 0.1870 0.2760 0.2560 0.3670 0.2850 0.3230 0.2450 0.3250 0.2750 0.2410 0.2810 0.2010 0.2260 0.2370 0.2380 0.2180 0.2120 0.2810 0.2120 0.2920 0.2160 0.2140 0.2880 0.1900 0.2730 0.2790 0.2490 0.2290 0.2580 0.2600 0.2250 0.1860 0.3900 0.1780 0.1640 0.1530 0.2420 0.2370 0.1620 0.1990 Ser 150.0000 141.0000 139.0000 442.0000 376.0000 300.0000 129.0000 223.0000 164.0000 151.0000 227.0000 436.0000 194.0000 252.0000 241.0000 203.0000 162.0000 172.0000 168.0000 85.1000 103.0000 133.0000 184.0000 183.0000 157.0000 206.0000 181.0000 152.0000 174.0000 164.0000 158.0000 184.0000 186.0000 209.0000 183.0000 216.0000 207.0000 227.0000 204.0000 422.0000 159.0000 213.0000 169.0000 174.0000 149.0000 103.0000 197.0000 175.0000 170.0000 192.0000 229.0000 266.0000 206.0000 202.0000 153.0000 244.0000 108.0000 240.0000 148.0000 213.0000 169.0000 145.0000 215.0000 263.0000 198.0000 220.0000 227.0000 165.0000 129.0000 255.0000 245.0000 232.0000 166.0000 202.0000 177.0000 241.0000 411.0000 139.0000 Serotonin 6.1100 11.8000 9.3800 8.0300 3.8200 2.4000 Spermidine 5.9600 3.9100 3.5800 2.9500 2.9900 3.0100 3.8600 6.6100 3.8200 4.1000 2.6900 11.9000 1.0300 2.8600 1.5800 1.9500 1.4400 1.2000 2.9000 1.0500 1.6700 2.2900 2.1400 3.6100 3.6300 3.4800 3.0200 2.1800 3.8800 4.2000 3.4200 1.4100 1.8100 1.3000 1.7600 4.5400 3.1200 1.9100 0.3410 6.4400 2.7700 3.4600 5.1800 7.5800 2.5900 8.9000 3.6100 3.0500 3.8400 1.7800 2.7100 4.1400 1.7900 3.9900 1.7300 3.1600 0.6910 3.9600 1.4700 2.3500 4.7900 1.9100 3.5400 3.3400 4.2800 3.1000 3.6100 1.9600 3.8100 3.0100 6.8000 1.7400 1.8600 1.0800 2.4800 1.0100 1.7400 0.8290 Spermine 0.4640 0.3890 0.3550 0.3030 0.3280 0.3650 0.3240 0.5270 0.4000 0.3550 0.2850 0.4570 0.2330 0.3370 0.2320 0.2620 0.2170 0.2150 0.2870 0.2600 0.2790 0.3250 0.3070 0.4210 0.3390 0.3680 0.3790 0.2890 0.4310 0.3300 0.3430 0.2220 0.2510 0.2070 0.2550 0.3360 0.3360 0.2580 0.1900 0.7350 0.2950 0.3420 0.4890 0.4660 0.3050 0.5730 0.4260 0.3450 0.3730 0.2640 0.2820 0.4890 0.2380 0.4120 0.2450 0.3020 0.2070 0.2870 0.2050 0.3070 0.4480 0.2580 0.3950 0.3770 0.3650 0.3090 0.3510 0.2890 0.3790 0.3130 0.3640 0.2330 0.2730 0.2170 0.2640 0.2110 0.2510 0.2030 t4-OH-Pro 17.2000 19.0000 18.7000 27.9000 23.4000 19.4000 14.3000 21.1000 14.8000 16.9000 4.5200 8.7600 4.5400 5.2000 5.4300 5.5600 3.5800 3.9100 4.7300 7.8000 14.6000 13.4000 26.9000 33.9000 15.9000 24.8000 14.4000 13.5000 23.9000 12.2000 13.0000 16.4000 10.3000 17.3000 9.9100 13.1000 23.3000 19.9000 14.0000 22.9000 20.9000 26.1000 30.8000 14.5000 18.7000 25.9000 17.5000 22.1000 24.7000 15.8000 7.8700 30.8000 11.2000 11.3000 4.6000 12.9000 5.0600 11.0000 7.5400 14.6000 23.9000 11.5000 20.8000 20.8000 18.6000 15.0000 20.7000 19.8000 15.4000 13.7000 8.3600 12.0000 13.9000 13.3000 9.2100 5.6200 21.2000 2.4500 Taurine 276.0000 Thr 149.0000 158.0000 145.0000 412.0000 378.0000 253.0000 129.0000 272.0000 157.0000 161.0000 344.0000 509.0000 373.0000 412.0000 392.0000 417.0000 211.0000 264.0000 197.0000 79.0000 97.5000 117.0000 218.0000 212.0000 179.0000 232.0000 185.0000 142.0000 192.0000 254.0000 209.0000 310.0000 245.0000 389.0000 289.0000 292.0000 313.0000 311.0000 256.0000 377.0000 123.0000 197.0000 151.0000 259.0000 148.0000 159.0000 170.0000 173.0000 179.0000 238.0000 269.0000 264.0000 208.0000 364.0000 259.0000 315.0000 121.0000 295.0000 228.0000 197.0000 163.0000 127.0000 207.0000 273.0000 213.0000 144.0000 242.0000 197.0000 151.0000 314.0000 349.0000 366.0000 187.0000 249.0000 233.0000 293.0000 469.0000 165.0000 TMAO 6.3300 4.4200 14.7000 11.9000 14.8000 15.1000 5.3000 6.9800 6.9200 6.9900 3.4000 2.6700 2.8400 2.4500 1.6600 1.4400 4.5500 1.5300 3.0700 2.2900 9.7300 4.6400 6.1200 6.4300 12.0000 5.9700 14.8000 5.2300 7.7900 6.1200 9.9300 4.1700 4.2900 16.0000 12.9000 10.3000 3.8400 4.8300 2.1500 9.8200 11.5000 10.7000 3.9700 6.6200 13.7000 3.1000 5.3500 6.8500 7.2900 1.7300 3.0200 2.6200 4.3600 2.9400 0.6760 2.3700 3.6700 4.1800 2.1900 11.3000 12.0000 5.5300 4.6800 6.0900 8.3000 2.6900 13.6000 7.1100 4.5000 3.2500 3.3600 3.5300 2.7100 2.6000 3.0200 3.7400 1.5800 2.5300 Trigonelline 2.6000 2.1700 2.6600 4.7300 4.7400 3.6600 3.2900 1.8700 3.0400 3.4700 0.0830 0.0950 0.0860 0.1140 0.0910 0.1040 0.2220 0.0500 0.1110 1.1000 1.7500 2.6700 0.0980 0.3170 3.0600 1.5000 3.7500 2.7400 1.3700 0.0510 0.0760 0.0850 0.1460 0.0910 0.0600 0.0810 0.0700 0.0790 0.0640 4.0900 1.7700 3.5200 2.7600 0.5990 2.6600 2.2700 2.0600 2.1100 2.2800 0.1140 0.1150 0.0940 0.1820 0.0900 0.0610 0.1150 0.1230 0.0970 0.0720 3.6500 2.4700 2.5400 2.0700 2.7600 2.4200 1.3100 2.8000 2.6500 1.6000 0.0620 0.1630 0.1030 0.1140 0.0970 0.0370 0.0920 0.0950 0.0500 Trp 139.0000 102.0000 134.0000 313.0000 223.0000 204.0000 128.0000 152.0000 127.0000 148.0000 122.0000 128.0000 133.0000 121.0000 160.0000 125.0000 90.2000 99.0000 141.0000 48.4000 102.0000 113.0000 129.0000 159.0000 136.0000 134.0000 135.0000 160.0000 123.0000 78.5000 93.0000 122.0000 126.0000 140.0000 130.0000 107.0000 115.0000 122.0000 73.9000 253.0000 123.0000 180.0000 100.0000 106.0000 111.0000 124.0000 152.0000 128.0000 153.0000 112.0000 131.0000 122.0000 94.3000 88.7000 101.0000 100.0000 76.6000 122.0000 112.0000 115.0000 143.0000 119.0000 145.0000 170.0000 165.0000 164.0000 155.0000 164.0000 144.0000 115.0000 103.0000 146.0000 107.0000 72.6000 96.6000 103.0000 257.0000 80.3000 TrpBetaine 0.0030 0.0150 0.0210 0.1620 0.0240 0.1250 0.0200 0.0130 0.0320 0.0030 0.0100 0.0310 0.0180 0.0210 0.1000 0.0100 0.0190 0.0200 0.0030 0.0080 0.0100 0.0190 0.0280 0.0100 0.0190 0.0300 0.0200 0.0230 0.0070 0.0150 0.0120 0.0090 0.0110 0.0200 0.0090 0.0280 0.0230 0.1210 0.0040 0.0070 0.0100 0.0090 0.0070 0.0200 0.0080 0.0270 0.0160 0.0390 0.0920 0.0280 0.0200 0.0190 0.0160 0.0230 0.1420 0.0320 0.0130 0.0210 0.0160 0.0290 0.0170 0.1000 0.0100 0.0290 0.0260 0.0190 0.0040 0.1160 0.1090 0.0280 0.0120 0.0250 0.2340 0.0190 Tyr 91.1000 76.1000 89.1000 227.0000 181.0000 155.0000 90.4000 115.0000 79.3000 89.4000 115.0000 181.0000 160.0000 164.0000 217.0000 183.0000 60.0000 117.0000 105.0000 41.2000 62.4000 93.0000 129.0000 140.0000 99.8000 118.0000 102.0000 80.2000 122.0000 109.0000 132.0000 179.0000 101.0000 185.0000 103.0000 98.9000 213.0000 183.0000 124.0000 201.0000 80.0000 137.0000 70.4000 93.7000 87.5000 80.4000 91.2000 105.0000 94.7000 160.0000 119.0000 141.0000 114.0000 188.0000 92.2000 145.0000 81.5000 214.0000 145.0000 93.1000 94.0000 76.4000 126.0000 145.0000 139.0000 168.0000 123.0000 92.9000 80.3000 149.0000 131.0000 258.0000 116.0000 122.0000 111.0000 96.2000 295.0000 76.7000 Val 202.0000 168.0000 218.0000 433.0000 334.0000 301.0000 187.0000 267.0000 177.0000 206.0000 284.0000 474.0000 351.0000 365.0000 417.0000 416.0000 197.0000 256.0000 169.0000 82.8000 128.0000 155.0000 251.0000 261.0000 192.0000 247.0000 213.0000 178.0000 219.0000 230.0000 240.0000 355.0000 210.0000 281.0000 192.0000 288.0000 348.0000 331.0000 247.0000 361.0000 161.0000 216.0000 159.0000 235.0000 169.0000 158.0000 198.0000 225.0000 216.0000 277.0000 269.0000 215.0000 258.0000 299.0000 178.0000 300.0000 161.0000 347.0000 247.0000 202.0000 212.0000 166.0000 239.0000 291.0000 287.0000 213.0000 213.0000 207.0000 183.0000 304.0000 372.0000 437.0000 199.0000 236.0000 197.0000 227.0000 541.0000 191.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-Met-His 3-Met-His 5-AVA AABA Ac-Orn ADMA Ala alpha-AAA Anserine Arg Asn Asp BABA beta-Ala Betaine c4-OH-Pro Carnosine Cit Creatinine Cys Cystine DOPA Dopamine GABA Gln Glu Gly HArg HCys His Histamine Ile Kynurenine Leu Lys Met Met-SO Nitro-Tyr Orn PAG PEA Phe PheAlaBetaine Pro ProBetaine Putrescine Sarcosine SDMA Ser Serotonin Spermidine Spermine t4-OH-Pro Taurine Thr TMAO Trigonelline Trp TrpBetaine Tyr Val METABOLITES_END #END