#METABOLOMICS WORKBENCH xpan1020_20220920_073034 DATATRACK_ID:3466 STUDY_ID:ST002313 ANALYSIS_ID:AN003780 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 negative acquisition Data were acquired using Waters Masslynxand processed MS:MS_COMMENTS using the MetIDQ software. MS:ION_MODE NEGATIVE #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 AconAcid 3.8400 2.6100 5.6000 10.8000 5.8400 4.2500 4.2400 4.8100 3.8500 5.9100 3.2200 4.5700 3.4900 2.7900 4.0700 3.5300 2.0200 3.7400 5.1800 0.1970 1.9300 2.1500 5.8000 5.0000 2.3800 4.4600 4.9800 4.0400 6.1200 5.0200 4.8800 5.6400 2.9200 6.4500 6.5800 8.7600 8.3000 4.9800 7.1600 4.3000 5.3100 6.5300 3.8400 8.0700 5.1600 3.8000 4.2900 5.0200 4.7100 3.3200 5.3600 2.9500 4.6800 3.3600 2.4700 3.1200 3.9600 6.7500 4.6100 3.5100 5.1100 3.8300 2.8000 3.9700 6.2900 3.1800 4.4100 3.1800 3.1400 5.7800 7.3700 4.1500 2.3800 3.7400 5.0700 3.7200 2.3300 1.4800 CA 3.9300 0.7920 3.2300 0.8820 4.4900 4.3000 0.5390 13.2000 0.3390 0.3740 0.5670 0.1140 0.3770 0.6950 0.6330 0.5920 0.3020 0.3750 0.4620 0.0240 0.0140 0.1360 1.3600 1.5100 0.2660 2.2200 0.0490 0.0470 2.0300 5.8100 7.5000 1.4800 4.0300 4.8900 4.8500 11.7000 3.9800 2.7500 0.7850 0.0630 1.1200 3.6800 0.3220 12.1000 1.4200 0.2270 0.2630 3.9400 2.1900 0.4300 0.3860 1.0700 0.7790 0.5340 3.1900 0.8930 1.0900 0.8620 0.4660 0.0570 0.1920 0.2170 0.0860 0.2110 0.2980 7.7000 0.2510 1.0200 0.5620 0.6600 0.9510 0.2120 1.3100 0.5880 0.9430 0.7730 0.5810 0.8000 CDCA 0.0270 0.0590 0.0780 0.1270 0.1180 0.1040 0.0560 0.0790 0.1170 0.0420 0.0920 0.0440 0.0650 0.0740 0.0570 0.0570 0.0430 0.0190 0.0730 0.1040 0.0360 0.1250 0.0070 0.0400 0.0610 0.0180 0.1270 0.0780 0.1540 0.3730 0.1470 0.1100 0.0730 0.1710 0.0190 0.0270 0.0220 0.1840 0.0220 0.1380 0.0990 0.0570 0.0510 0.0700 0.1150 0.0720 0.0650 0.0490 0.0600 0.0190 0.0640 0.0200 0.0220 0.0070 0.0260 0.0440 0.0700 0.0300 0.0370 0.0330 0.2360 0.0780 0.0630 0.1260 0.0640 0.0850 0.0820 0.0460 0.0790 0.0860 0.0520 DCA 0.3590 0.8040 0.4310 0.9910 1.0500 0.9000 0.6070 1.1100 0.2470 0.2030 0.9660 0.1460 0.4240 0.4230 0.6620 0.4600 0.5360 0.7430 1.2500 0.0370 0.0580 0.2230 0.3490 0.4590 0.2390 0.9730 0.2430 0.2130 1.0100 0.8250 0.7590 0.2940 2.2300 3.5300 2.1400 2.4500 0.9160 1.7400 0.1000 0.2180 0.1860 0.6190 0.2720 1.0200 0.3080 0.1170 0.4450 0.7360 0.4940 0.4590 0.2120 0.3790 0.6450 0.2230 0.4400 0.8910 0.6610 0.2550 0.5680 0.1320 0.1860 0.3010 0.1140 0.1510 0.2280 3.0100 0.1040 0.2650 0.1710 0.2510 0.2650 0.3290 0.2990 0.1730 0.4710 0.4330 0.6820 0.3220 DiCA(12:0) 0.0490 0.0290 0.0750 0.0220 0.0200 0.0470 0.0370 0.0800 0.0180 0.0240 0.0320 0.0250 0.0300 0.0330 0.0230 0.0140 0.0480 0.0270 0.0260 0.0510 0.0520 0.0020 0.0570 0.0090 0.0300 0.0230 0.0010 0.0110 0.0340 0.0140 0.0250 0.0200 0.0300 0.0110 0.0070 0.0210 0.0180 0.0490 0.0370 0.0070 0.0190 0.0490 0.0200 0.0230 0.0400 0.0790 0.0230 0.0180 0.0050 0.0190 0.0230 0.0030 0.0200 0.0440 0.0280 0.0010 0.0630 0.0190 0.0060 0.0420 0.0220 0.0210 DiCA(14:0) 0.0990 0.1220 0.1430 0.1360 0.1210 0.1240 0.1350 0.1470 0.2370 0.1120 0.1460 0.0920 0.1400 0.1560 0.1140 0.1330 0.1160 0.1470 0.2180 0.0390 0.0630 0.0730 0.1540 0.0850 0.0760 0.1140 0.1020 0.1090 0.0760 0.1100 0.1540 0.0930 0.1400 0.0940 0.1230 0.1690 0.1010 0.1330 0.2900 0.1190 0.0850 0.1270 0.1150 0.1400 0.0860 0.0770 0.1110 0.1510 0.0950 0.1030 0.2250 0.1110 0.3330 0.1450 0.1500 0.2480 0.0930 0.0950 0.1090 0.1090 0.1120 0.0930 0.0580 0.1050 0.0860 0.2310 0.0940 0.0800 0.0860 0.2080 0.1130 0.1380 0.1020 0.3160 0.1340 0.3770 0.3490 0.2460 GCA 0.0030 0.0030 0.0120 0.0010 0.0050 0.0100 0.0030 0.0260 0.0180 0.0460 0.0180 0.0270 0.0150 0.0140 0.0210 0.0030 0.0130 0.0060 0.0070 0.0040 0.0060 0.0010 0.0020 0.0040 0.0100 0.0050 0.0010 0.0110 0.0020 0.0050 0.0110 0.0040 0.0040 0.0010 0.0140 0.0070 0.0030 0.0070 0.0110 0.0070 0.0530 0.0510 0.0790 0.0340 0.0140 0.0190 0.0160 0.0080 0.0010 0.0010 0.0090 0.0100 0.2930 0.0090 0.0090 0.0190 0.0770 0.0030 0.0480 0.0450 0.0280 0.0350 GCDCA 0.0010 0.0010 0.0030 GDCA 0.0010 GLCA 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 GLCAS 0.0010 GUDCA 0.0010 0.0020 0.0020 HipAcid 0.5220 0.6780 1.0700 0.4380 0.6040 0.5160 0.7870 0.3320 0.6340 1.2200 0.1510 0.5580 1.1900 0.9250 0.1150 0.1930 0.1020 0.1190 0.1750 0.1660 0.5220 0.5540 0.1520 0.0540 0.4720 0.4620 0.6000 0.4400 0.5880 0.2570 0.1900 0.1400 0.1160 0.2670 0.0960 0.1160 0.2170 0.1860 0.5800 0.5340 0.8170 0.4980 0.1030 0.8470 0.5370 0.5980 0.4470 0.6650 0.1650 0.1580 0.1850 0.2440 0.2060 0.0200 0.0880 0.2330 0.2680 0.1930 0.5870 0.5770 0.5190 0.4300 0.7390 0.7520 0.3930 0.6740 0.5260 0.4410 0.0820 0.1910 0.3100 0.1130 0.1210 0.1560 0.0700 0.1180 0.0040 Lac 21974.0000 15986.0000 21343.0000 33987.0000 23741.0000 23588.0000 18724.0000 22574.0000 19565.0000 21663.0000 16603.0000 59092.0000 21081.0000 19673.0000 21873.0000 16165.0000 15930.0000 25833.0000 13660.0000 7958.0000 13467.0000 13377.0000 16574.0000 19765.0000 17270.0000 24156.0000 24361.0000 20357.0000 22475.0000 18679.0000 19224.0000 15793.0000 13686.0000 15004.0000 14041.0000 18209.0000 19810.0000 12316.0000 14293.0000 27770.0000 24613.0000 29853.0000 24511.0000 23735.0000 19038.0000 21462.0000 22233.0000 25749.0000 26905.0000 19808.0000 19129.0000 15410.0000 24266.0000 28310.0000 10569.0000 15272.0000 15148.0000 28505.0000 18502.0000 23369.0000 27965.0000 18762.0000 17999.0000 23370.0000 26024.0000 18969.0000 22227.0000 19361.0000 18957.0000 16637.0000 48899.0000 23188.0000 16270.0000 14253.0000 15369.0000 13952.0000 17308.0000 9694.0000 OH-GlutAcid 2.5700 1.5300 8.5300 9.3300 2.7100 2.7700 3.1200 2.2800 1.7600 3.3000 2.5400 9.3700 7.5100 8.8100 8.4300 2.2800 1.9400 8.8100 3.0200 0.8870 1.4100 1.6600 2.4200 7.4400 1.7000 2.8200 3.3200 3.3800 3.0500 2.6100 1.9200 1.8000 1.5200 1.9200 2.6600 2.4400 2.4800 2.2700 1.2000 3.0200 3.1900 3.1100 2.4100 2.5600 2.9000 2.1600 2.7200 7.6000 3.3900 2.0900 2.3300 1.6700 2.7800 2.8700 1.2000 1.7600 2.2400 8.0300 2.7600 2.3000 2.3100 1.7200 1.6900 2.0000 3.2300 1.9100 2.7400 1.7400 2.1200 1.7400 8.1300 2.7300 1.9500 0.9220 1.7900 1.5600 6.9000 1.0300 Suc 48.2000 24.9000 84.0000 71.4000 30.3000 63.0000 35.0000 50.1000 23.8000 43.2000 278.0000 538.0000 170.0000 226.0000 311.0000 281.0000 202.0000 455.0000 423.0000 10.4000 20.5000 20.7000 64.4000 65.5000 24.0000 54.3000 31.8000 39.4000 70.8000 230.0000 209.0000 151.0000 153.0000 178.0000 210.0000 169.0000 259.0000 248.0000 72.9000 53.5000 39.1000 47.3000 32.7000 55.7000 30.4000 30.6000 32.9000 181.0000 55.1000 188.0000 236.0000 166.0000 230.0000 398.0000 91.5000 229.0000 189.0000 440.0000 289.0000 27.9000 35.7000 24.7000 25.6000 33.7000 53.4000 28.4000 29.8000 24.1000 32.2000 122.0000 565.0000 350.0000 164.0000 61.9000 302.0000 260.0000 278.0000 92.9000 TCA 0.4510 0.3530 0.4610 0.4020 0.8410 0.5510 0.1750 0.9840 0.4600 0.2290 1.9600 1.1400 4.8600 10.1000 2.7700 6.6800 1.6700 2.1500 2.5200 0.2750 0.3240 0.6790 1.3900 0.5890 0.8340 0.8520 0.4150 0.7520 0.6970 0.6560 0.7790 0.7180 0.5310 1.9000 0.4800 0.9840 0.7940 0.8350 2.7600 1.4300 0.1600 0.3310 0.2300 3.0900 0.1380 0.4690 0.2240 0.2770 0.2650 1.5100 6.8500 5.6400 13.9000 12.0000 16.4000 8.4700 3.2800 2.8700 2.8900 1.0200 0.4200 0.2630 0.5200 0.8150 0.9750 29.3000 0.5980 0.5450 0.6940 6.7800 19.3000 2.4300 7.3400 3.6500 11.8000 4.6600 5.0900 6.7800 TCDCA 0.0550 0.0190 0.0430 0.0450 0.0550 0.0420 0.0190 0.0460 0.0350 0.0320 0.0400 0.0660 0.1120 0.1740 0.1060 0.1370 0.0350 0.0450 0.0550 0.0220 0.0460 0.0620 0.0480 0.0520 0.1010 0.0590 0.0620 0.0600 0.0550 0.0190 0.0330 0.0460 0.0400 0.0830 0.0240 0.0610 0.0680 0.0580 0.0550 0.0690 0.0150 0.0440 0.0220 0.0800 0.0210 0.0410 0.0210 0.0330 0.0350 0.0640 0.1000 0.0790 0.3030 0.0990 0.2270 0.2140 0.0750 0.0700 0.0800 0.0540 0.0480 0.0180 0.0560 0.0670 0.0940 4.4200 0.0640 0.0550 0.0690 0.1120 0.3450 0.0430 0.1210 0.0720 0.1580 0.0350 0.1020 0.0720 TDCA 0.0810 0.0730 0.0470 0.1030 0.2040 0.0800 0.0830 0.0760 0.0680 0.0390 0.2230 0.0980 0.2560 0.2880 0.3360 0.3310 0.1820 0.2160 0.4090 0.0240 0.0370 0.0650 0.0690 0.0900 0.1250 0.1240 0.0500 0.0830 0.1470 0.0440 0.0350 0.0660 0.1630 0.2530 0.1030 0.1060 0.0850 0.1190 0.0260 0.1260 0.0390 0.0700 0.0410 0.1060 0.0400 0.0480 0.0690 0.0880 0.0740 0.1270 0.4530 0.2670 0.6610 0.1950 0.3570 0.6700 0.4380 0.1500 0.2420 0.0570 0.0640 0.0650 0.0490 0.1050 0.1120 2.9700 0.0710 0.0360 0.0660 0.2440 0.7980 0.1400 0.2200 0.0970 0.7520 0.1240 0.4080 0.3020 TLCA 0.0010 0.0020 0.0010 0.0020 0.0010 0.0010 0.0010 0.0010 0.0020 0.0010 0.0020 0.0020 0.0010 0.0020 0.0030 0.0010 0.0010 0.0030 0.0010 0.0010 0.0240 0.0040 TMCA 1.0300 0.6260 0.7240 0.8470 1.5100 1.6600 0.2770 12.1000 0.7030 0.4130 1.3600 0.8060 4.5400 7.5200 4.6300 5.5600 1.6400 1.8300 1.8800 0.4240 0.5800 1.2800 4.9500 2.2800 1.3000 2.6000 0.8590 0.7780 2.5200 8.3100 10.7000 5.5900 6.1400 9.7900 4.6700 9.6900 5.8200 4.9400 9.6600 2.6100 0.4850 1.0800 0.5130 13.9000 0.4410 0.7310 0.5000 0.5370 0.5130 2.0600 4.7600 4.6100 7.2200 8.7500 18.2000 7.0200 2.0700 2.8200 1.5400 1.3400 0.4830 0.3950 0.7360 1.0900 1.3000 46.0000 0.8010 0.9200 0.9090 8.2200 19.8000 1.9200 5.9900 6.8500 6.5800 3.0800 3.5300 4.4000 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 AconAcid CA CDCA DCA DiCA(12:0) DiCA(14:0) GCA GCDCA GDCA GLCA GLCAS GUDCA HipAcid Lac OH-GlutAcid Suc TCA TCDCA TDCA TLCA TMCA METABOLITES_END #END