#METABOLOMICS WORKBENCH SIMR_Core_Facility_20250925_013746 DATATRACK_ID:6483 STUDY_ID:ST004280 ANALYSIS_ID:AN007119 PROJECT_ID:PR002704 VERSION 1 CREATED_ON October 13, 2025, 4:24 pm #PROJECT PR:PROJECT_TITLE Exploring the Impact of Doxorubicin and Paclitaxel on HCT-116 Cancer Cells: A PR:PROJECT_TITLE Comprehensive Multi-Omics Analysis Using Mass Spectrometry PR:PROJECT_SUMMARY Background: Colorectal cancer is the second leading cause of cancer-related PR:PROJECT_SUMMARY mortality worldwide and ranks as the third most prevalent cancer in the United PR:PROJECT_SUMMARY Arab Emirates. CRC presents a formidable challenge due to its high metastatic PR:PROJECT_SUMMARY potential and limited treatment options. This study investigates the effects of PR:PROJECT_SUMMARY paclitaxel and doxorubicin on the HCT-116 cancer cell line, utilizing a PR:PROJECT_SUMMARY multi-omics approach to identify molecular alterations induced by these PR:PROJECT_SUMMARY treatments. Methodology: Metabolomics and proteomics analysis were employed on PR:PROJECT_SUMMARY HCT-116 cells treated with paclitaxel, doxorubicin, and a combination of both PR:PROJECT_SUMMARY agents. Analyses were conducted using TIMS-QTOF-UHPLC-MS, with four biological PR:PROJECT_SUMMARY replicates per treatment condition. Results: Following a two-tailed independent PR:PROJECT_SUMMARY Student’s t-test with q-value <0.05, paclitaxel treatment yielded 9 altered PR:PROJECT_SUMMARY metabolites and 46 dysregulated proteins, while doxorubicin treatment resulted PR:PROJECT_SUMMARY in 9 metabolites and 238 dysregulated proteins. The combination therapy led to PR:PROJECT_SUMMARY the dysregulation of 19 metabolites and 308 proteins. Enrichment analysis PR:PROJECT_SUMMARY highlighted significant effects on purine metabolism by both treatments, with PR:PROJECT_SUMMARY doxorubicin also impacting citric acid and gluconeogenesis pathways. Paclitaxel PR:PROJECT_SUMMARY uniquely influenced spermidine and spermine biosynthesis, whereas combined PR:PROJECT_SUMMARY treatment showed an additive impact on amino acid metabolism, including PR:PROJECT_SUMMARY alterations in aspartate, proline, and arginine pathways. Both compounds were PR:PROJECT_SUMMARY observed to deactivate RNA processing, translation, and ribosome biogenesis, PR:PROJECT_SUMMARY effectively impairing protein synthesis and reducing cancer cell proliferation PR:PROJECT_SUMMARY and survival. Conclusion: Paclitaxel and doxorubicin induce distinct metabolic PR:PROJECT_SUMMARY and proteomic alterations in CRC cells, impacting critical pathways for cancer PR:PROJECT_SUMMARY survival. Combined therapy offers enhanced disruption of amino acid metabolism, PR:PROJECT_SUMMARY highlighting its potential for improved therapeutic efficacy in CRC treatment. PR:INSTITUTE Sharjah Institute for Medical Research PR:LAST_NAME Facility PR:FIRST_NAME Core PR:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, PR:ADDRESS UAE, Sharjah, 000, United Arab Emirates PR:EMAIL tims-tof@sharjah.ac.ae PR:PHONE +971 6 5057656 #STUDY ST:STUDY_TITLE Exploring the Impact of Doxorubicin and Paclitaxel on HCT-116 Cancer Cells: A ST:STUDY_TITLE Comprehensive Multi-Omics Analysis Using Mass Spectrometry ST:STUDY_SUMMARY Background: Colorectal cancer is the second leading cause of cancer-related ST:STUDY_SUMMARY mortality worldwide and ranks as the third most prevalent cancer in the United ST:STUDY_SUMMARY Arab Emirates. CRC presents a formidable challenge due to its high metastatic ST:STUDY_SUMMARY potential and limited treatment options. This study investigates the effects of ST:STUDY_SUMMARY paclitaxel and doxorubicin on the HCT-116 cancer cell line, utilizing a ST:STUDY_SUMMARY multi-omics approach to identify molecular alterations induced by these ST:STUDY_SUMMARY treatments. Methodology: Metabolomics and proteomics analysis were employed on ST:STUDY_SUMMARY HCT-116 cells treated with paclitaxel, doxorubicin, and a combination of both ST:STUDY_SUMMARY agents. Analyses were conducted using TIMS-QTOF-UHPLC-MS, with four biological ST:STUDY_SUMMARY replicates per treatment condition. Results: Following a two-tailed independent ST:STUDY_SUMMARY Student’s t-test with q-value <0.05, paclitaxel treatment yielded 9 altered ST:STUDY_SUMMARY metabolites and 46 dysregulated proteins, while doxorubicin treatment resulted ST:STUDY_SUMMARY in 9 metabolites and 238 dysregulated proteins. The combination therapy led to ST:STUDY_SUMMARY the dysregulation of 19 metabolites and 308 proteins. Enrichment analysis ST:STUDY_SUMMARY highlighted significant effects on purine metabolism by both treatments, with ST:STUDY_SUMMARY doxorubicin also impacting citric acid and gluconeogenesis pathways. Paclitaxel ST:STUDY_SUMMARY uniquely influenced spermidine and spermine biosynthesis, whereas combined ST:STUDY_SUMMARY treatment showed an additive impact on amino acid metabolism, including ST:STUDY_SUMMARY alterations in aspartate, proline, and arginine pathways. Both compounds were ST:STUDY_SUMMARY observed to deactivate RNA processing, translation, and ribosome biogenesis, ST:STUDY_SUMMARY effectively impairing protein synthesis and reducing cancer cell proliferation ST:STUDY_SUMMARY and survival. Conclusion: Paclitaxel and doxorubicin induce distinct metabolic ST:STUDY_SUMMARY and proteomic alterations in CRC cells, impacting critical pathways for cancer ST:STUDY_SUMMARY survival. Combined therapy offers enhanced disruption of amino acid metabolism, ST:STUDY_SUMMARY highlighting its potential for improved therapeutic efficacy in CRC treatment. ST:INSTITUTE Sharjah Institute for Medical Research ST:LAST_NAME Facility ST:FIRST_NAME Core ST:ADDRESS M32, SIMR, College of Pharmacy, Health Sciences, University of Sharjah, Sharjah, ST:ADDRESS UAE, Sharjah, 000, United Arab Emirates ST:EMAIL tims-tof@sharjah.ac.ae ST:PHONE +971 6 5057656 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C01-01-14278 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C01-01-14278.d SUBJECT_SAMPLE_FACTORS - C01-02-14279 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C01-02-14279.d SUBJECT_SAMPLE_FACTORS - C02-01-14280 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C02-01-14280.d SUBJECT_SAMPLE_FACTORS - C02-02-14281 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C02-02-14281.d SUBJECT_SAMPLE_FACTORS - C03-01-14288 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C03-01-14288.d SUBJECT_SAMPLE_FACTORS - C03-02-14283 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C03-02-14283.d SUBJECT_SAMPLE_FACTORS - C04-01-14286 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C04-01-14286.d SUBJECT_SAMPLE_FACTORS - C04-02-14287 Treatment:Control | Sample source:HCT cell line-Colon RAW_FILE_NAME=C04-02-14287.d SUBJECT_SAMPLE_FACTORS - D01-01-14298 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D01-01-14298.d SUBJECT_SAMPLE_FACTORS - D01-02-14299 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D01-02-14299.d SUBJECT_SAMPLE_FACTORS - D02-01-14300 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D02-01-14300.d SUBJECT_SAMPLE_FACTORS - D02-02-14301 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D02-02-14301.d SUBJECT_SAMPLE_FACTORS - D03-01-14302 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D03-01-14302.d SUBJECT_SAMPLE_FACTORS - D03-02-14303 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D03-02-14303.d SUBJECT_SAMPLE_FACTORS - D04-01-14304 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D04-01-14304.d SUBJECT_SAMPLE_FACTORS - D04-02-14305 Treatment:Doxorubicin | Sample source:HCT cell line-Colon RAW_FILE_NAME=D04-02-14305.d SUBJECT_SAMPLE_FACTORS - P01-01-14289 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P01-01-14289.d SUBJECT_SAMPLE_FACTORS - P01-02-14290 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P01-02-14290.d SUBJECT_SAMPLE_FACTORS - P02-01-14291 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P02-01-14291.d SUBJECT_SAMPLE_FACTORS - P02-02-14292 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P02-02-14292.d SUBJECT_SAMPLE_FACTORS - P03-01-14293 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P03-01-14293.d SUBJECT_SAMPLE_FACTORS - P03-02-14294 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P03-02-14294.d SUBJECT_SAMPLE_FACTORS - P04-01-14295 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P04-01-14295.d SUBJECT_SAMPLE_FACTORS - P04-02-14296 Treatment:Paclitaxel | Sample source:HCT cell line-Colon RAW_FILE_NAME=P04-02-14296.d SUBJECT_SAMPLE_FACTORS - PD01-01-14306 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD01-01-14306.d SUBJECT_SAMPLE_FACTORS - PD01-02-14307 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD01-02-14307.d SUBJECT_SAMPLE_FACTORS - PD02-01-14308 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD02-01-14308.d SUBJECT_SAMPLE_FACTORS - PD02-02-14309 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD02-02-14309.d SUBJECT_SAMPLE_FACTORS - PD03-01-14310 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD03-01-14310.d SUBJECT_SAMPLE_FACTORS - PD03-02-14311 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD03-02-14311.d SUBJECT_SAMPLE_FACTORS - PD04-01-14312 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD04-01-14312.d SUBJECT_SAMPLE_FACTORS - PD04-02-14313 Treatment:Combined | Sample source:HCT cell line-Colon RAW_FILE_NAME=PD04-02-14313.d #COLLECTION CO:COLLECTION_SUMMARY The HCT-116 human colorectal cancer cells were cultured in Roswell Park Memorial CO:COLLECTION_SUMMARY Institute (RPMI) 1640 Medium, supplemented with 10 % fetal bovine serum (FBS) CO:COLLECTION_SUMMARY from Sigma Aldrich, Germany. The growth media RPMI/FBS was further enriched with CO:COLLECTION_SUMMARY a 1 % combination of penicillin and streptomycin antibiotics. The cells were CO:COLLECTION_SUMMARY cultured in a humidified incubator at 37 °C and 5 % CO2. CO:SAMPLE_TYPE Colon CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Four biological replicates were prepared for each treatment condition (DOX, PTX, TR:TREATMENT_SUMMARY combination therapy, and control) using T75 cm² flasks. Approximately 2×106 TR:TREATMENT_SUMMARY HCT-116 cells were seeded per replicate, ensuring uniformity across samples. TR:TREATMENT_SUMMARY Treatments were administered individually with DOX or PTX, or in combination, TR:TREATMENT_SUMMARY using the IC50 concentrations reported in the literature. The cells were TR:TREATMENT_SUMMARY incubated for 24 hours under standardized conditions to maintain consistency. TR:TREATMENT_SUMMARY Post-treatment, cells were washed twice with phosphate-buffered saline (PBS) to TR:TREATMENT_SUMMARY remove residual media and compounds. Trypsinization was performed to detach the TR:TREATMENT_SUMMARY cells, which were then centrifuged at 1200 rpm for 10 min at room temperature. TR:TREATMENT_SUMMARY The resulting cell pellets were collected and stored at -80°C for downstream TR:TREATMENT_SUMMARY analyses. To minimize variability, all samples were processed simultaneously, TR:TREATMENT_SUMMARY and identical experimental conditions were maintained throughout the study. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY We employed a biphasic extraction method using methanol and chloroform for SP:SAMPLEPREP_SUMMARY simultaneous proteome and metabolome from a single sample aliquot. 400 µL SP:SAMPLEPREP_SUMMARY mixture containing a lysis buffer with protease inhibitor was added for each SP:SAMPLEPREP_SUMMARY sample. After a 10-min rest, the samples were vortexed for 2–4 min and SP:SAMPLEPREP_SUMMARY sonicated with a COPLEY probe-sonicator for 30 s at a 30 % amplifier. The SP:SAMPLEPREP_SUMMARY samples were then centrifuged for 5 min at 14,000 rpm. The resulting supernatant SP:SAMPLEPREP_SUMMARY was transferred to another Eppendorf tube, to which we added 400 µL of methanol SP:SAMPLEPREP_SUMMARY and 300 µL of chloroform. Two layers containing metabolites were obtained SP:SAMPLEPREP_SUMMARY following a 30 s vortex and a subsequent 5 min centrifugation at 14,000 rpm. SP:SAMPLEPREP_SUMMARY After transferring the upper layer of each sample to glass vials, we added 400 SP:SAMPLEPREP_SUMMARY µL of methanol, followed by vortexing and centrifugation. The remaining SP:SAMPLEPREP_SUMMARY supernatant was then transferred to the initial glass vials used for the drying SP:SAMPLEPREP_SUMMARY step, while the remaining protein pellets were air-dried for proteomics. The SP:SAMPLEPREP_SUMMARY dried metabolomics samples were resuspended in 200 µL (0.1 % formic acid in SP:SAMPLEPREP_SUMMARY water) and injected after filtration into HPLC for analysis by Q-TOF MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were chromatographically separated by inline reversed-phase CH:CHROMATOGRAPHY_SUMMARY chromatography using the Elute HPG 1300 pumps and Elute Autosampler (Bruker, CH:CHROMATOGRAPHY_SUMMARY Darmstadt, Germany) with solvent A 0.1% FA in HPLC grade water and solvent B CH:CHROMATOGRAPHY_SUMMARY 0.1% FA in ACN. A Hamilton Intensity Solo 2 C18 column (100 mm x 2.1 mm, 1.8µm CH:CHROMATOGRAPHY_SUMMARY beads) was maintained at 35C. For metabolomics, 10 µL was injected twice for CH:CHROMATOGRAPHY_SUMMARY each sample and eluted using a 30-minute gradient as follows: 1% ACN was held CH:CHROMATOGRAPHY_SUMMARY for 2 minutes, ramping to 99% ACN over 15 minutes, held at 99% ACN for 3 minutes CH:CHROMATOGRAPHY_SUMMARY before re-equilibrating to 1% ACN for 10 minutes. Flow rates were 250 µL/min CH:CHROMATOGRAPHY_SUMMARY for elution and 350 µL/min for re-equilibration. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Bruker Elute CH:COLUMN_NAME Hamilton Intensity Solo 2 C18 (100 x 2.1 mm, 1.8 um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 1% B to 99% B in 15 min CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 35 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker timsTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The MS analysis was performed using a TimsTOF (Bruker, Darmstadt, Germany) with MS:MS_COMMENTS Apollo II electrospray ionization (ESI) source. The drying gas was set to flow MS:MS_COMMENTS at 10 L/min and the drying temperature to 220C and the nebulizer pressure to 2.2 MS:MS_COMMENTS bar. The capillary voltage was 4500 V and the end plate offset 500V. For MS:MS_COMMENTS metabolomics the scan range was 20-1300 m/z. The collision energy was set to 20 MS:MS_COMMENTS eV, the cycle time to 0.5 seconds with a relative minimum intensity threshold of MS:MS_COMMENTS 400 counts per thousand and target intensity of 20,000. Sodium formate was MS:MS_COMMENTS injected as an external calibrant in the first 0.3 minutes of each LC-MS/MS run. MS:MS_COMMENTS MetaboScape 4.0 software was used for metabolite processing and statistical MS:MS_COMMENTS analysis (Bruker Daltonics). The following parameters for molecular feature MS:MS_COMMENTS identification and "bucketing" were set in the T-ReX 2D/3D workflow: For peak MS:MS_COMMENTS detection, a minimum intensity threshold of 1,000 counts is required, as well as MS:MS_COMMENTS a minimum peak duration of 7 spectra, with feature quantification determine MS:MS_COMMENTS using peak area. The file masses were recalibrated based on the external MS:MS_COMMENTS calibrant injected between 0-0.3 min. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples C01-01-14278 C01-02-14279 C02-01-14280 C02-02-14281 C03-02-14283 C04-01-14286 C04-02-14287 C03-01-14288 P01-01-14289 P01-02-14290 P02-01-14291 P02-02-14292 P03-01-14293 P03-02-14294 P04-01-14295 P04-02-14296 D01-01-14298 D01-02-14299 D02-01-14300 D02-02-14301 D03-01-14302 D03-02-14303 D04-01-14304 D04-02-14305 PD01-01-14306 PD01-02-14307 PD02-01-14308 PD02-02-14309 PD03-01-14310 PD03-02-14311 PD04-01-14312 PD04-02-14313 Factors Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Control | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Paclitaxel | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Doxorubicin | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon Treatment:Combined | Sample source:HCT cell line-Colon 1-Methyladenosine 5038 4804 154 0 0 0 0 170 0 26132 27380 154 0 0 0 314 0 0 0 0 0 3006 5188 0 0 5714 0 7248 4564 4546 4174 3274 11a-Hydroxyprogesterone 6932 10950 13952 13554 9988 10704 14576 13358 19030 15520 17848 16608 17208 19990 18356 18364 22854 22192 20072 23726 23522 21958 22870 23530 21510 20940 21070 21810 19596 25118 24318 22260 17-Hydroxyprogesterone 5804 7470 7578 8302 9924 8802 10072 9816 10650 10414 10856 10824 12706 13044 11598 11810 13658 14242 12142 13912 14202 15748 15908 13972 15858 13990 11032 11318 9444 13008 13588 14214 2,2-Dimethylsuccinic acid 3140 3110 2910 2790 3120 2516 2916 3204 3178 2976 3096 3586 2616 2664 3522 3378 3418 2510 3226 3358 2984 2750 2864 3200 2558 2810 2850 2892 2878 2746 2616 2620 2,3-Butanediol 3874 3914 2786 2602 3884 3026 2914 2384 2374 3028 2892 3252 2620 3056 3534 2906 2840 2924 3668 3002 3104 2970 2118 2056 3152 2398 3942 3256 3726 3246 3658 3292 2,5-Furandicarboxylic acid 1656 1278 1432 1018 1552 1082 1188 1208 1192 1350 1306 1180 1318 1038 1344 1334 1496 914 1222 1396 1282 1338 1140 956 994 998 1720 1372 1276 1048 1508 1182 2-Ethyl-2-hydroxybutyric acid 146188 149830 154692 146466 161670 166912 134752 138288 140820 133876 145278 138782 132210 139990 162506 147716 145496 138518 180842 159494 158248 152484 127134 121260 136254 134608 184400 162976 187274 158624 178654 148934 2-Hydroxycaproic acid 48388 51172 49890 46924 48174 47690 47974 47786 47480 46046 47900 48044 46564 46558 48622 49102 48926 49190 49172 45920 45828 46086 47694 48088 45260 49524 45890 49224 46840 49514 46702 47350 2-Ketohexanoic acid 7446 6992 7344 6970 6314 6234 6772 5874 6308 5840 7420 7726 6220 6106 7022 6984 6556 8156 6558 6040 5132 6554 6328 6224 6440 6292 6310 5432 5736 6774 6210 5620 2-Phenylbutyric acid 72738 71830 71790 71614 74024 72128 74438 73602 71690 73224 71510 71538 75152 69398 73534 74676 71530 75030 69362 75004 70436 73466 72392 69966 70762 69068 72226 70960 65360 71954 69146 66604 2-Pyrrolidinone 1426 1286 1200 1076 1758 1130 2130 1088 2244 1606 1010 1444 920 1070 1448 1522 1794 1388 1836 1296 1070 1432 950 870 1214 1004 1438 1244 968 1442 1126 1488 3,4-Dihydroxymandelic acid 1816 1282 1844 1798 1560 1680 1626 1120 1946 1798 1722 1646 1494 1636 1796 2358 1570 2000 1922 1578 1154 1762 1778 1574 1606 1434 1180 1460 1278 1666 1502 1640 3-Aminoisobutanoic acid 826 1096 1210 1038 1416 912 1562 1016 1090 1170 1066 902 1528 1256 1294 1158 1138 2046 1340 1624 1174 1226 1124 1050 1384 1006 1320 1760 1098 1214 1310 0 3-Hexenedioic acid 1620 1730 1772 1222 1236 1232 1082 1550 1602 1896 1058 1216 1326 1232 1532 1822 1560 1486 1734 1488 1708 1350 1834 1596 2012 1282 1966 1254 1514 1738 1358 904 3-Methyl-2-oxovaleric acid 1776 1670 1628 1954 1340 1392 1812 0 1532 1642 2182 974 1156 988 1380 1558 1126 1008 894 1258 492 818 1138 500 1452 1438 1586 1002 938 1410 1206 728 3-Phenylbutyric acid 34520 33484 31842 31620 32480 33518 34912 33028 31454 30618 30414 32148 32078 30966 32886 30690 31462 34614 34684 32614 31788 33764 30046 32946 30552 32226 35312 31034 33876 30778 32838 33404 3a,6b,7b-Trihydroxy-5b-cholanoic acid 15914 14076 16648 16194 16904 15424 15462 15830 14482 15856 16844 15420 16626 14700 18722 20162 18292 16538 17910 14618 9612 13480 0 0 0 0 0 55436 57834 58758 61838 70960 3b-Hydroxy-5-cholenoic acid 1114 1080 1298 918 1432 1734 1020 898 988 930 982 1238 1114 1412 1570 1150 1146 992 1400 1254 1160 1226 1130 930 874 1094 2080 1380 2016 1298 1256 1140 4-Ethylbenzoic acid 1448 1268 1340 1426 1910 1352 1222 1044 1116 1460 1076 1762 1794 1364 1712 1346 1116 1776 1640 1742 1634 1274 1798 1416 1522 1768 1388 1630 2106 1258 1164 1072 5'-Methylthioadenosine 196 244 384 628 496 584 740 508 1366 1232 1130 1366 1590 2198 1846 2176 142 488 488 454 448 438 504 464 324 362 388 406 390 420 688 484 5-Aminolevulinic acid 22628 21234 19776 20326 21472 20570 19948 17684 26882 21236 18410 18264 19634 16666 20458 22598 16902 16188 22514 20058 20998 20284 20756 16912 19086 19014 18234 16924 16820 17708 18950 17144 5-Phenylvaleric acid 1204 1646 1208 1252 946 800 1054 1400 1074 780 1968 1970 596 996 1014 1004 1132 974 1146 976 1286 694 1590 1924 642 662 1286 1064 830 1352 846 650 7-Ketocholesterol 346 2762 2154 2246 2858 3092 0 372 4336 3722 3432 1972 2026 2854 0 2106 3710 3210 1004 1958 1778 4608 4142 4172 3288 2022 894 1140 660 3702 1756 3896 7-Methylguanine 1358 1348 2512 1958 1386 1280 1258 2074 5802 6702 7214 7914 6580 9506 4764 5396 1502 1028 760 1614 1298 1020 1748 1342 1486 2776 4782 5556 5076 3556 2302 2790 Adenine 135726 136662 217392 219734 152062 133238 142270 116362 75820 70090 78246 79556 83310 79640 88682 92000 103806 102706 62200 70710 55522 80848 64966 7608 102550 95554 66982 66226 64090 65616 77216 77932 Adenosine 185788 181738 295136 293306 203596 196570 189502 174934 106716 106262 115202 114956 106964 122852 123888 130718 142598 150884 94788 100728 82584 112406 88410 3338 132188 129824 99142 90160 89278 92040 103634 104374 Adenosine 3',5'-diphosphate 18784 11214 13228 11302 7962 14668 16878 4908 0 6720 9374 14960 11006 10884 14388 17874 11488 13326 11992 13350 8678 22556 3174 3762 6412 4250 3070 3710 3900 3398 3204 13662 Adenosine monophosphate 2588 2846 4292 4074 3082 3802 5312 4066 3260 2560 2908 2560 4110 3180 3136 3364 3096 2566 2334 2904 2188 2382 3596 2892 4696 4316 2708 3148 2820 2646 2494 4252 Adenosine triphosphate 2298 2748 1310 1162 2268 1360 1676 0 0 3504 4616 2392 1938 2160 2720 2538 2146 2558 2740 2640 1564 2588 2962 1220 2802 2864 4958 3218 2994 3120 2176 2636 ADP 1390 1064 2050 1778 2640 1210 2052 1674 714 1324 772 1070 1332 1164 1292 712 1706 1394 1336 690 0 1466 1306 1914 1040 1562 1644 1350 1348 1854 1832 2982 Aldosterone 5656 6612 5416 5916 6420 6028 4388 4910 5434 5314 6460 5622 4466 5142 7872 4720 5398 4088 5658 4258 7098 5588 4000 5080 4608 4150 6208 4836 6606 4720 6934 5076 Anserine 194302 174002 154836 157800 146562 140890 175798 77072 0 198070 180702 169664 164562 165502 169534 195650 163124 191568 151402 159590 142520 202650 190216 76240 177310 192178 158332 152772 175558 169190 196448 193924 Aspartame 3124 1896 2186 2558 1896 1906 2232 2300 1846 1678 2258 1802 1642 1724 1820 1850 2128 1682 1646 1684 1152 1890 1486 1510 1436 1684 2162 1808 1218 1400 1194 1622 Benzaldehyde 34410 29526 29224 29716 21174 29890 31050 24108 33718 33642 24814 27306 30968 28550 32050 35586 27172 26258 29020 29232 22442 24314 27402 28874 27122 29546 23630 26580 24380 26432 31536 23318 Benzoic acid 2764 1652 2752 1888 2448 2462 2518 1904 2718 1736 1936 2000 2128 3002 2770 3800 2332 1646 3754 3002 2660 2762 1302 1636 2430 2038 3664 3112 4712 2304 2922 2144 Biocytin 1196 0 1344 988 1002 1018 1026 1420 1070 1316 0 986 1176 1704 1254 1184 956 1180 1048 1018 1042 1166 922 1366 1136 956 1252 1370 1136 982 856 1140 Butanone 26504 24810 21820 20124 19474 24624 22584 17042 22914 26800 22088 20976 19092 19046 21012 22036 22702 22634 19250 20716 14062 17502 18968 18922 24458 23378 19558 19510 17226 18156 19704 19814 Cinnamaldehyde 13604 14086 11972 12506 13120 10710 11200 11672 10968 13818 14238 13750 11618 11040 14798 13824 11108 10918 13972 13424 11770 13280 9858 9780 11952 11284 12488 11942 14722 13136 13040 11864 Cortexolone 0 1022 1004 1404 1202 1294 0 0 1204 0 1130 0 800 1482 0 0 1098 888 1028 824 1072 1218 794 630 1046 1104 1708 1208 0 0 1594 1034 Cortisol 0 0 1224 1678 928 884 0 0 1686 1384 0 1140 1424 0 1150 0 1296 0 1182 0 734 0 1078 1416 1762 0 1326 1322 0 0 0 1686 Coumarin 994 1452 956 850 1204 1002 986 958 928 1134 1130 848 462 750 1360 716 628 606 896 934 1212 808 946 612 934 808 820 900 784 1102 1492 632 Cyclic AMP 3428 3610 7010 5200 4984 6600 6560 4364 1064 1054 1310 1358 1554 1740 4032 4280 5254 3902 4640 4288 4000 4938 0 2970 4646 5340 4668 4642 0 3918 5308 4588 Cytidine 2298 2798 2046 2776 1438 1816 1804 2476 2984 8062 4218 7502 2494 2772 1698 2626 1538 1816 1118 1794 1458 1142 5878 4350 724 874 4726 5736 2464 2380 1668 910 Cytosine 984 1108 1816 2410 1946 412 0 228 0 140 262 0 148 244 1368 1546 518 688 296 274 100 180 946 0 1226 1472 782 744 1064 1036 166 0 Deuteroporphyrin IX 1960 2378 1944 2162 3044 1902 1612 1572 2104 2024 940 726 1302 1370 2512 2160 1824 1550 2636 1358 2046 1728 594 636 1472 1510 1684 1356 1732 1720 1178 1332 Diacetyl 46764 47728 48136 46304 50308 53066 44826 42102 47954 45056 48044 44656 45214 40866 52312 46120 46426 42112 62120 48880 53608 47084 39938 39964 45166 42966 59930 55768 64202 51562 58584 47734 Diethanolamine 2000 1958 2620 2236 2556 2836 2062 1894 1998 2266 2040 1616 2444 1342 2122 1888 1508 1730 2694 1866 4106 2478 1404 896 1624 1938 1706 1896 4084 3284 2688 1852 DL-Homocystine 2392 3288 1586 1856 2340 2224 2174 2166 2374 2508 2884 2500 1804 2034 2096 2182 2044 1540 1704 1310 1430 1552 2206 2000 2326 1816 892 840 958 874 908 1030 Elaidic acid 1686 1732 1290 2300 1716 1746 1420 2056 1382 1562 1490 1388 1652 1388 1702 1636 1368 1352 1306 1916 1340 1384 990 978 1370 1294 1628 1322 1628 1174 1722 954 Ethanolamine 4524 5090 5760 4442 4788 4240 3976 3876 4592 222 0 0 196 0 272 270 384 324 264 338 286 208 0 316 0 136 0 556 1008 408 0 458 Gamma-Glutamylcysteine 3092 2576 5042 5224 6452 4786 5332 4524 2796 2962 3360 2958 5270 3640 5856 5008 1934 2944 3498 3674 2402 2762 3460 4266 3360 3206 2624 3006 3150 2894 2796 2938 Gamma-terpinene 1452 1358 1202 1724 812 116 2060 1672 1450 1026 1788 1250 1062 1422 748 1528 834 1344 660 1492 1448 1310 1630 1164 1120 988 440 1214 764 1964 776 1122 Glucaric acid 1312 1870 0 0 0 0 0 0 1726 1656 0 0 0 0 1306 0 0 0 0 0 0 1730 0 0 3110 0 2256 0 0 0 1850 1624 Glucosamine 3630 2906 5204 5156 3950 4440 4894 4210 16182 14668 14622 17118 19184 17710 15848 14226 2936 3526 2804 2742 2220 1812 1344 1432 3436 3296 3282 4940 2956 3116 2362 3764 Glucosamine 6-sulfate 1222 1370 872 1386 1688 1086 1186 0 192 1282 894 770 700 766 1190 1062 760 942 796 798 394 902 1320 0 772 1174 1146 914 1042 1084 840 1056 Glutaric acid 0 990 932 1054 992 978 892 0 0 1128 1362 0 1688 1744 1838 1276 0 764 932 468 180 688 788 0 0 588 0 988 1070 506 344 946 Glutathione 1644 2582 1948 2514 2744 1792 2474 1828 2054 1420 2244 1694 2112 1734 1738 2146 1526 1372 1906 1178 1340 1928 2376 1698 1472 1472 692 1674 670 1822 1624 2238 Glycerol 1392 1254 1208 1422 1998 1396 1516 1406 888 1980 1268 1520 1554 0 2192 0 778 0 1144 1288 1474 794 1290 1164 1226 1400 1448 1208 798 978 1296 1008 Glycerophosphocholine 0 632 628 666 554 880 820 570 6292 4620 6010 6672 5936 5184 10354 7022 784 1046 658 768 1316 704 522 436 824 1058 630 452 584 470 562 1038 Glycine 295504 324520 152492 128810 136556 0 159558 3602 285798 182116 282954 3456 4670 4488 118060 91608 3398 4492 0 100050 3406 238292 296448 1604 297970 286444 277224 289808 238782 254930 261910 237810 Glycocholic acid 1790 1932 1490 1394 2144 1944 1078 0 1574 1870 1738 2564 1466 1738 1482 1738 1416 1480 1732 1580 1772 1942 1482 1948 1156 1230 1940 1520 1318 1864 2056 1648 Guanine 96202 97588 100034 99806 86052 80314 91396 92644 59374 57288 61330 61690 54816 51994 50832 45910 47934 48696 35008 32634 30904 40980 21652 19186 37952 34490 28620 27180 34510 31694 39272 36532 Guanosine 47910 48214 48872 54168 50522 35712 31176 47860 24910 26420 31196 33168 26892 25446 22104 22274 20128 22332 14862 15892 11248 14784 7988 7172 12428 13654 12314 12064 13476 11980 14768 14340 Guanosine 5'-diphosphate 4456 5228 3998 5412 5954 6180 5106 4748 0 4066 2520 3284 1660 2054 2022 2526 3054 2634 2910 3412 0 3514 3516 0 4730 3082 3126 2950 3678 2408 2600 2450 Guanosine monophosphate 4774 5094 4558 0 3518 0 3490 350 4552 3322 5026 440 0 0 3512 0 290 714 0 3360 416 4166 4844 0 4448 5210 5170 4212 4608 5008 4012 3896 Homocitrulline 1974 0 1784 2196 0 0 2004 2034 3046 0 2082 1986 2034 0 0 1558 2316 2654 2528 1838 2132 2376 0 1968 1658 2192 2104 2362 1526 0 2182 1972 Hydroxyoctanoic acid 1936 2172 2476 2278 2264 2030 2686 2394 2308 1844 1734 1868 1766 2308 2002 2574 1962 1672 2350 2428 1808 2268 1736 1908 1970 1844 2388 2664 2596 2174 2272 2102 Hypoxanthine 224802 207092 271278 247856 272384 219410 248208 260602 229498 232500 261518 264422 255348 248304 231070 222554 203102 219712 206520 201026 153368 193532 232940 199212 174466 180696 229972 218164 216978 207224 195150 195282 Indole 3480 2758 3828 4174 2776 3942 2724 2446 3000 3632 2904 3364 3444 2248 4344 4126 2532 3506 4152 3386 4224 3202 3204 2394 3782 2612 4968 4706 4802 4486 4794 4012 Indole-3-carbinol 2960 3300 4406 2844 3178 2954 4164 3334 3352 3464 3702 3378 3212 2382 4568 3242 2616 2394 3636 3242 4074 2978 3476 3650 4042 3552 5382 4782 5544 4800 4808 3286 Indoleacetic acid 10234 10026 16864 15916 13974 16022 11962 10844 8006 8250 6970 7486 8062 9098 13058 13922 9620 11442 17280 13196 11548 11700 13566 11964 10022 10028 12546 10822 14770 9234 11904 9124 Inosine 97548 99824 134180 133546 136588 116880 118236 125840 113806 114094 144154 129818 129534 131310 119226 114050 104224 110794 100324 100784 68214 94682 113980 95166 79946 91922 107980 112938 100022 97850 88148 89262 Inosinic acid 30674 29084 23752 22770 25202 23874 25320 11924 0 892 0 0 0 0 0 718 31976 27290 20040 20226 12268 26206 8048 1826 21728 21310 5524 6290 21600 20596 25612 25960 Isobutyric acid 7854 5992 6520 6510 4656 6254 6490 4642 7508 7672 8800 10078 5014 8638 7572 6282 9952 6908 5222 8500 4544 5852 4922 6238 8976 7580 6094 6026 3930 5592 5036 5640 Isocaproic acid 7232 6486 6040 6726 6360 5994 5408 5260 5440 5672 5764 5734 5900 5196 5612 5518 5248 4268 5210 5172 3096 4520 4650 5500 6180 6496 4710 4416 4912 4172 3984 5012 Isovalerylcarnitine 147982 148320 215898 213202 207804 200534 207888 215504 102640 102116 132072 124972 133012 135910 127088 128276 137650 128518 116164 122020 101418 130414 142928 140436 136480 148790 133820 123774 117804 122278 16070 128144 L-Acetylcarnitine 42182 38448 45568 39760 41572 37116 43178 31286 13706 43032 52460 45560 45076 50020 51366 52302 53008 61772 50588 55842 36122 52498 58542 26470 57246 56692 54408 58106 54396 56264 56158 60832 L-Aspartic acid 1126 1564 1570 1348 1348 1278 1280 1260 1840 1442 1418 1010 1194 1360 1260 1292 1126 1350 1116 1292 0 970 1220 1534 962 1170 1276 1104 1060 1170 1084 1522 L-Glutamic acid 2560 2448 3712 3560 4254 2558 2866 4242 3820 2718 2630 3866 3670 2692 3586 3126 1744 2546 2276 2760 1714 3086 1874 1942 2100 1982 1998 2382 1596 1772 2004 1668 L-Leucine 6440 6644 10748 9648 10200 6566 7976 154 0 11344 13590 8826 9506 10334 9824 10944 3766 3868 3360 2942 2880 3602 4314 222 4646 0 3900 3920 2650 2856 3506 2894 L-Malic acid 3774 5352 5158 4522 4870 4204 4182 5388 2346 2472 4616 2734 2730 3410 2900 2078 3042 2434 1068 2080 1414 1770 912 1400 1784 1648 1566 1414 2178 1190 2080 1434 L-Methionine 4380 4560 7912 5508 4160 5918 3346 3790 2352 6748 6156 21256 13286 17154 11536 8998 10114 12226 6404 7626 2866 3450 4210 2566 2704 2614 2990 2270 3574 2688 3330 6464 L-Norleucine 6858 8124 7978 6262 8484 8922 8300 8572 9546 6786 7284 7892 7898 8662 8650 8622 8516 7690 7650 8360 6498 7952 6594 7112 7208 7024 9828 7796 10422 8020 8296 9000 L-Phenylalanine 2080 2226 1918 1538 2362 1714 2310 1706 1348 1218 1644 1042 1646 1306 1810 1466 1726 1326 1540 1740 1818 2200 1918 1908 1780 2162 1604 1516 1878 1348 2474 2158 L-Proline 1100 0 1494 1656 1356 1368 1160 1394 638 0 796 1012 778 1124 1086 854 1268 0 648 1006 0 780 914 0 658 658 956 938 896 858 626 758 L-Tryptophan 4552 3338 5340 5152 5878 4190 4264 4882 3794 3264 5286 4760 5656 5970 5716 5652 3274 3512 2526 5186 2054 4468 4608 3866 3068 3656 3392 3658 3642 2886 3206 2136 L-Tyrosine 4958 5240 13744 14772 13766 11316 11282 124 0 12108 14002 0 18672 19546 18606 18592 264 0 3304 3086 0 3808 4668 0 2636 3240 180 3452 2538 2328 2622 2336 L-Valine 1230 704 1048 1112 1162 950 1208 1136 2056 930 1604 1260 1372 1208 1188 1338 572 1166 844 896 970 852 982 1144 1250 916 918 1146 1706 734 852 1310 Leucinic acid 7524 7316 5338 4982 3270 9296 13612 10118 17510 18480 10120 9480 20308 23424 10860 18208 18438 24142 9612 21508 12454 18622 19008 18032 21338 20550 19540 18524 10392 18214 16266 16994 Levofloxacin 7778 7654 8368 8468 8444 8256 8216 7036 8430 7908 8340 8656 7190 8072 7982 8362 8344 6780 8486 6924 7352 7436 6780 6608 6614 6728 7370 9044 10704 8006 9930 8142 Linoleic acid 10406 8878 8820 7424 6564 6358 5540 6212 5718 5148 4558 4588 3612 3944 3786 4368 3632 3316 3650 3536 3132 2678 2340 2372 2338 1764 2238 2198 2178 1978 1674 2490 m-Coumaric acid 1526 1314 2630 2296 2728 1762 2156 0 0 2126 2598 3604 3232 2910 3180 3608 1320 1210 988 1068 106 942 1064 0 0 0 0 0 0 692 900 0 Maltitol 3896 5784 8082 7964 8378 6060 6588 6114 7366 5876 3590 2654 7044 5870 5926 4254 2064 2426 6324 2132 2812 4458 2594 2500 1728 1208 4614 2420 5154 0 380 464 Medroxyprogesterone 30196 30390 28986 25742 18812 17980 24626 26034 23856 26924 30754 24894 25222 24794 14606 17694 23038 19658 8994 13000 12032 15118 21946 20848 17222 14994 7110 8916 6702 10402 7748 12716 Mesoporphyrin IX 998 1664 1296 1378 1278 1320 846 0 1148 1206 1184 1272 1078 916 1246 966 972 866 984 968 898 908 1048 854 992 1144 1080 1140 1076 1038 1074 702 Mevalonic acid 3036 3090 3398 2762 2310 2020 2500 874 3246 3110 3090 2136 1656 2696 2884 2298 2844 1280 1878 2216 1494 2416 1830 0 3010 2782 2830 1724 2106 2326 3298 2340 Myristic acid 1488 1062 1696 1290 2590 1902 1524 2072 752 814 4410 5056 998 1036 1406 1052 1142 1046 1646 1074 1352 1208 4188 3572 964 978 1354 1268 1222 972 1130 1036 N,N-Dimethylformamide 4372 4418 4774 5456 5120 3832 4670 3960 6854 5534 4074 4864 4564 4400 4504 4750 3982 3732 5622 4732 4092 5124 4750 3660 4564 3840 5068 0 3674 3992 4602 3720 N-Acetyl-L-aspartic acid 2844 2358 1570 1254 1704 1158 1560 1100 696 872 1012 1214 396 1026 694 844 3188 1104 1128 2240 470 2462 2526 2828 2568 1758 1830 1962 2376 2332 2138 2210 N-Acetylglutamic acid 1390 1328 1866 1286 1496 1186 1204 134 0 432 912 676 530 382 516 658 0 1586 1928 2032 0 2914 3766 0 3936 3464 4116 3444 2232 3606 2896 3318 Niacinamide 9716 8816 15582 14108 13972 12708 14998 12514 7554 5330 7398 7192 7524 7930 9100 9380 9554 8450 10038 10410 5920 9208 10470 11310 6868 7418 7410 8882 9074 9428 11146 11366 Nicotinuric acid 2226 1576 1132 0 1136 0 1176 0 1602 1616 1790 0 0 238 1224 1478 406 116 422 1440 248 1556 1780 0 1930 1832 2398 1308 1550 1446 1810 1454 Normetanephrine 3314 2094 5104 4486 4430 3762 4554 5188 3070 4346 5560 4216 5690 5682 4638 4040 3018 3850 3660 3586 2610 3442 4254 4604 2852 4454 5200 4092 3176 3030 3542 4208 Nutriacholic acid 942 972 1126 926 1188 1124 826 798 940 754 800 1112 744 626 862 830 516 840 1166 874 850 984 800 882 656 758 990 868 1322 1002 894 962 Oleanolic acid 0 0 270 0 1464 2304 0 2446 1788 1990 0 698 0 0 0 1548 0 1484 914 0 1468 2016 0 1254 1256 1648 958 1052 718 730 462 714 Oxypurinol 3516 3962 3748 4336 4588 2554 5546 4162 178 156 186 112 336 0 106 500 1658 2164 1620 1184 346 1758 1358 154 1512 0 1366 1096 1690 2804 1912 1440 p-Octopamine 1386 1062 1096 1072 1610 998 1306 1530 1152 806 1214 1554 1140 1072 818 1088 1754 1724 2424 1068 1116 1396 1596 1884 1258 1910 1688 1522 1212 1636 1968 1664 Pantothenic acid 40482 36144 64764 63214 73300 59284 61642 72954 56274 58986 78616 74290 68998 69208 73240 74920 63054 61140 55982 56580 38888 42284 59852 56902 52266 58280 53074 51336 38424 45968 51742 43962 PC(16:0/16:0) 0 0 0 0 0 138 0 0 0 0 0 3152 3794 4876 4822 7844 8100 0 546 5688 5092 13864 21274 18944 16794 31790 13122 11600 7966 11836 2580 18156 PC(18:1(9Z)/18:1(9Z)) 9960 1906 936 720 374 128 298 0 320 242 86 314 0 688 1200 2122 2220 2858 2168 2544 0 780 1178 2976 4096 12260 15146 16824 16240 27192 26240 24902 Perillic acid 2314 1954 2476 2180 2150 2336 2188 1956 2064 2046 1798 2022 2384 2642 2638 2102 2332 2346 2554 2588 2282 2784 1954 1950 2062 2210 2582 2172 1916 2288 2158 1942 Phenol 1510 1072 894 1002 1596 1228 1054 942 1012 958 1076 888 950 1136 1442 1268 1050 1160 1158 1208 1406 1108 1088 834 1036 1258 1516 1180 1592 1018 1716 1392 Phenylacetaldehyde 2074 2362 2102 2454 1802 2066 3052 2574 2320 2632 1920 2748 2130 2176 2604 2562 2664 2166 1960 1948 1786 1958 1768 1676 2526 2612 1788 2456 1752 2150 1844 2332 Phenylpropanolamine 1610 2490 2530 2506 1312 1312 2004 1620 1532 2256 2444 1806 2016 2054 1834 1934 1958 2204 1986 2354 1316 1738 1560 1742 3008 2874 1710 1572 1586 2096 1128 1392 Phosphorylcholine 1458 1844 1130 960 1618 1148 1382 1196 1486 1338 1630 1192 1880 910 1470 1336 1064 1264 1762 906 2936 918 692 1742 1100 1396 2018 2238 2548 1574 1820 1036 Phytanic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1792 0 1184 1786 2662 776 2278 260 0 1994 0 0 1440 1166 1270 0 1396 Picolinic acid 25026 15870 9218 9828 9112 7258 9128 1722 768 11362 13586 5644 4146 3804 5606 4646 2136 1628 2568 1802 970 2346 2850 432 6026 6438 4352 3738 3314 3998 3486 2416 Pipecolic acid 154 270 756 858 794 228 370 182 194 170 0 0 0 0 444 0 3162 3036 2630 3238 1964 3474 2946 3282 2816 3158 3930 3596 4250 4030 3342 3446 Pregnenolone 16572 17422 18130 17146 17722 18314 16418 16290 17908 16854 16684 16206 16968 17010 19890 17680 17272 16260 18834 18462 18896 17012 15826 15656 18672 15192 19066 19544 21062 18458 18948 17048 Propanal 1112 0 1396 1170 1102 962 1092 822 800 1114 1766 1132 1074 0 1034 874 1494 1368 754 860 856 848 1012 870 1234 1352 980 1132 1402 820 1092 1218 Propionic acid 5386 4292 7904 6842 9224 8608 7378 7502 3394 3574 4338 4148 4328 3906 6010 4042 7522 6994 8018 6562 4494 8378 5216 7196 5254 6060 5766 6250 6346 5424 8814 5502 Pyridoxal 5'-phosphate 1446 1350 1830 1742 2118 2134 1452 592 0 1660 1306 2324 1756 1688 1922 1754 2628 2040 1372 2008 998 1462 1788 904 1616 1924 1300 1614 1404 1880 1824 1432 Pyrocatechol 1168 1046 864 1052 1382 788 972 1290 1236 880 912 1032 1246 1212 1692 1204 664 612 1280 912 1104 1184 688 1498 872 1084 876 1158 1050 1222 1070 832 Pyroglutamic acid 0 2284 3112 3070 2576 2526 2460 3830 304 1512 1124 2814 2790 2660 2556 2110 2636 1970 2154 0 0 2272 2284 0 1568 1864 1772 0 2074 2116 1988 2228 Pyruvaldehyde 15782 15968 17654 15788 14682 15506 14552 13134 14192 14674 16430 16544 13900 16142 15324 13216 15466 16598 14034 13222 12644 12576 14636 14386 17230 16508 13480 15182 12954 13202 13354 13526 Rhamnose 1500 918 922 744 878 1180 720 1284 1882 1548 2040 1752 756 1268 1046 1372 1172 1296 1526 818 1640 978 1696 820 1156 1258 1374 688 1990 1438 2024 1544 S-Adenosylhomocysteine 9608 10854 16798 16736 15972 15270 15510 128 8800 8670 13398 11938 15084 16976 16630 14606 5138 4830 4506 3880 1440 5260 2992 0 4990 4918 0 5000 4260 3178 4452 4876 Saccharopine 2516 2662 2016 1128 1190 2062 1434 1702 894 3876 2574 2284 3578 2532 1422 1916 1718 2036 1456 1512 170 912 644 1072 862 1070 1002 560 698 504 608 700 Sebacic acid 20376 17946 16088 18796 13428 14550 14512 12388 17338 16074 17224 13346 16728 18636 16038 14392 19324 16740 15858 14110 9174 11160 12216 11746 16076 14198 11842 13468 7744 13734 11762 14386 Sepiapterin 390 640 0 406 530 0 0 524 0 398 654 268 264 454 958 0 0 144 0 0 0 1176 2404 0 1964 1598 2076 2170 990 814 1106 744 Sorbitol 13566 14286 14396 13334 16320 13922 14412 13936 18084 13642 12162 14212 15038 10382 14860 13190 11186 11140 14510 11212 13880 11850 10230 10200 11284 10144 12964 11238 10246 9874 9662 10262 Spermine 14774 15232 24608 25566 29792 25112 30696 27694 10654 13958 13614 20598 16880 21236 25198 20604 20668 19868 12562 10928 30282 9446 10304 17852 7842 9290 7294 6386 5684 4744 7736 5354 Sphingosine 11966 11972 10722 9514 9226 9544 7812 9050 14098 13504 5976 6522 5364 5176 7952 6292 6190 7432 4552 3740 14880 12754 5266 5738 10510 10350 5568 4958 8110 5144 5072 4100 Stearic acid 398 0 738 558 410 1398 1442 1192 758 0 1670 1086 1692 860 900 1730 0 0 1328 0 1378 2156 0 2174 2384 0 0 1800 3164 2340 1956 2408 Succinylacetone 2748 2946 4106 2868 4402 2706 2124 1958 1464 1434 1956 1940 2386 2388 2132 2748 2990 2626 1594 2414 2182 3432 2694 1484 3680 2788 2450 3234 1652 2242 3144 2698 Sulfolithocholic acid 2184 2908 2284 0 0 0 0 0 0 0 1542 0 0 1228 0 1664 0 1334 0 1784 1442 1838 1620 0 1820 0 0 0 2442 0 0 1338 Taurodeoxycholic acid 1468 1528 1508 1948 1326 1174 1124 1170 1312 1374 1756 1426 1550 1182 1324 1348 0 0 1352 1424 1326 1246 0 1702 0 1738 1198 1150 1002 1032 1162 1040 Trimethylamine 3028 2902 4870 3716 3280 3226 3264 4012 816 2212 2976 4252 3956 4930 5418 3420 3956 6538 3792 5306 2928 4556 3974 3672 4680 4884 4126 4338 4328 3666 5526 4702 Tryptophanol 1522 1648 976 1700 1040 1452 1456 1538 1610 1592 1288 1964 2862 1942 1332 1400 1412 1642 1684 1564 808 1786 1430 2018 2696 1818 1362 1932 1560 2146 1868 1722 Uracil 3470 0 5108 6568 5572 5922 5402 0 0 9278 9418 0 12902 12812 11588 12288 144 0 0 4308 346 2640 5904 188 1696 3216 5744 4618 3892 3206 2894 3050 Urea 3182 2948 3862 2794 2540 1928 1878 1916 1622 1550 1534 1634 1638 1546 2032 1510 1688 1262 1296 1538 1462 1372 808 720 1066 798 1492 1216 2242 1132 1148 1298 Uridine 4960 4886 10740 8560 8712 7696 6260 0 0 17236 18980 0 0 30108 24240 26328 0 0 0 5144 0 3312 6648 0 2170 2442 5846 5400 3370 3080 3618 2782 Uridine 5'-monophosphate 1812 2012 2340 0 0 1900 0 2404 408 0 126 0 0 0 0 90 1050 0 1092 820 986 962 616 1104 1306 590 0 350 678 720 786 0 Xanthine 12238 10466 14924 15168 25794 8992 12032 23994 28406 25334 36006 32222 31236 31046 26846 28964 7856 7966 10206 11850 6312 7888 27520 29476 2156 2418 18164 16526 8694 8430 6866 5524 Xanthosine 5300 5808 8820 9764 11192 4706 5138 8422 11192 10136 13126 11770 14200 13582 10656 10858 3060 3664 4360 3902 2222 2142 9870 9794 522 664 7552 5254 3340 3642 2434 2084 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z meas. M meas. RT [min] Urea 61.03971 60.03244 9.9 Glycine 76.03931 75.03203 4.58 Ethanolamine 62.06003 61.05275 13.48 Pyruvaldehyde 73.02838 72.0211 8.73 Propanal 59.0488 58.04152 8.09 Propionic acid 75.04414 74.03673 7.42 N,N-Dimethylformamide 56.04936 73.05278 1.44 Glycerol 93.0548 92.04753 14.35 Trimethylamine 60.08072 59.07345 2.27 Uracil 113.0343 112.02703 3.7 Cytosine 112.05038 111.04311 3.93 Diacetyl 87.0442 86.03692 14.79 L-Malic acid 135.03005 134.02277 4.89 2-Pyrrolidinone 86.06038 85.0531 1.45 L-Aspartic acid 134.04471 133.03743 1.45 Butanone 73.06468 72.0574 8.19 Isobutyric acid 89.06013 88.05285 6 3-Aminoisobutanoic acid 104.07063 103.06335 15.8 2,3-Butanediol 91.07554 90.06826 14.79 Diethanolamine 106.08612 105.07884 13.65 Hypoxanthine 137.04571 136.03843 4.9 Oxypurinol 153.04062 152.03335 2.38 Xanthine 153.04072 152.03344 5.14 Adenine 136.06165 135.05437 4.79 Guanine 152.0567 151.04943 4.89 Pyroglutamic acid 130.04979 129.04251 2.68 Glutaric acid 133.04953 132.04225 3.67 L-Proline 116.07069 115.06341 5.84 5-Aminolevulinic acid 132.0654 131.05803 1.45 L-Glutamic acid 148.0605 147.05322 1.32 L-Valine 118.08607 117.0788 1.89 L-Methionine 150.05837 149.0511 2.27 Phosphorylcholine 185.08065 184.07338 13.4 2,5-Furandicarboxylic acid 157.01319 156.00591 17.9 Picolinic acid 124.03909 123.03182 2.29 Niacinamide 123.05513 122.04785 5.13 Phenol 95.04936 94.04208 14.72 Pyrocatechol 111.04405 110.03677 13.5 7-Methylguanine 166.07238 165.0651 5.23 3-Hexenedioic acid 145.0495 144.04222 13.49 N-Acetyl-L-aspartic acid 176.0556 175.04832 2.24 3-Methyl-2-oxovaleric acid 131.06999 130.06272 4.73 2-Ketohexanoic acid 131.07024 130.06297 8.2 2,2-Dimethylsuccinic acid 147.06516 146.05788 13.5 Glucaric acid 211.0462 210.03892 4.57 Pipecolic acid 130.08614 129.07886 8.66 Isocaproic acid 117.09112 116.08385 8.27 2-Hydroxycaproic acid 133.08587 132.07859 17.11 Leucinic acid 133.08579 132.07851 6.83 2-Ethyl-2-hydroxybutyric acid 133.0858 132.07852 14.8 Mevalonic acid 149.08088 148.07361 4.71 Rhamnose 165.07572 164.06845 8.44 L-Leucine 132.10185 131.09457 3.72 L-Norleucine 132.10178 131.09451 7.86 Glucosamine 180.08802 179.08074 5.61 Glucosamine 6-sulfate 260.04493 259.03765 2.63 Sorbitol 183.08658 182.0793 1.34 Benzaldehyde 107.04935 106.04207 5.32 Benzoic acid 123.04404 122.03676 12.32 Succinylacetone 159.06534 158.05806 4.78 N-Acetylglutamic acid 190.07132 189.06405 3.13 Homocitrulline 190.11993 189.11266 15.97 Indole 118.06487 117.0576 12.33 Nicotinuric acid 181.06019 180.05291 4.55 Phenylacetaldehyde 121.06469 120.05742 10.55 3,4-Dihydroxymandelic acid 185.04411 184.03683 5.32 Pyridoxal 5'-phosphate 248.03169 247.02442 2.45 p-Octopamine 154.0863 153.07902 5.27 Gamma-Glutamylcysteine 251.06951 250.06224 6.26 DL-Homocystine 269.06082 268.05354 13.92 Hydroxyoctanoic acid 161.1169 160.10962 14.69 Glycerophosphocholine 258.10999 257.10271 1.18 Coumarin 147.04408 146.0368 18.73 Cinnamaldehyde 133.06467 132.0574 13.49 m-Coumaric acid 165.05462 164.04734 3.69 Indole-3-carbinol 148.07566 147.06839 9.9 4-Ethylbenzoic acid 151.0753 150.06802 13.5 L-Phenylalanine 166.08646 165.07918 6.64 L-Tyrosine 182.08121 181.07394 3.74 Sepiapterin 238.09349 237.08621 4.49 Uridine 245.07673 244.06945 3.72 Phenylpropanolamine 152.10727 151.09999 6.67 Normetanephrine 184.09707 183.08979 5.65 Uridine 5'-monophosphate 325.04308 324.0358 1.91 Cytidine 244.09282 243.08554 2.22 L-Acetylcarnitine 204.1231 203.11583 2.26 Pantothenic acid 242.10002 219.11081 5.65 Indoleacetic acid 176.07074 175.06351 10.28 Tryptophanol 162.09146 161.08419 5.93 Inosine 269.0881 268.08083 4.9 Xanthosine 285.08314 284.07587 5.15 Cyclic AMP 330.05996 329.05269 4.85 2-Phenylbutyric acid 165.09096 164.08368 16.01 3-Phenylbutyric acid 165.09097 164.08369 17.18 Inosinic acid 349.05492 348.04764 2.27 Adenosine 268.10399 267.09672 4.79 Guanosine 284.09913 283.09185 4.9 Adenosine monophosphate 348.07029 347.06302 6.2 Guanosine monophosphate 364.06352 363.05624 4.57 Perillic acid 167.10652 166.09924 17 Adenosine 3',5'-diphosphate 428.03671 427.02943 2.29 ADP 428.03767 427.0304 5.16 Guanosine 5'-diphosphate 444.03196 443.02469 2.21 Gamma-terpinene 137.13239 136.12511 15.42 Anserine 263.11032 240.12099 2.33 Adenosine triphosphate 508.00314 506.99587 2.25 Glutathione 308.09127 307.08399 5.85 Sebacic acid 102.06773 202.12092 7.89 Spermine 203.22297 202.21569 0.95 L-Tryptophan 205.09693 204.08966 6.19 5-Phenylvaleric acid 179.10677 178.09949 15.49 5'-Methylthioadenosine 298.09687 297.08959 1.29 1-Methyladenosine 282.11974 281.11246 3.21 Saccharopine 277.13709 276.12981 0.86 Isovalerylcarnitine 246.17002 245.16274 6.67 Maltitol 345.13895 344.13168 6.29 Aspartame 295.12758 294.12031 5.48 S-Adenosylhomocysteine 385.12875 384.12147 4.63 Myristic acid 229.21645 228.20917 19.74 Biocytin 373.19378 372.1865 6.73 Levofloxacin 362.15341 361.14614 7.21 Linoleic acid 281.24555 280.23827 19.73 Elaidic acid 283.26286 282.25559 18.68 Stearic acid 285.27877 284.2715 0.61 Sphingosine 300.29006 299.28278 18.74 Phytanic acid 313.31016 312.30289 19.94 Aldosterone 361.19857 360.19129 13.62 11a-Hydroxyprogesterone 331.22455 330.21728 0.31 17-Hydroxyprogesterone 331.2246 330.21733 13.18 Cortexolone 347.2188 346.21153 12.25 Cortisol 363.21401 362.20673 6.79 Pregnenolone 317.24749 316.24021 14.75 Medroxyprogesterone 345.24028 344.233 18.87 3b-Hydroxy-5-cholenoic acid 375.28935 374.28207 15.23 Nutriacholic acid 391.28422 390.27694 14.05 3a,6b,7b-Trihydroxy-5b-cholanoic acid 409.29217 408.28489 7.93 Sulfolithocholic acid 457.25884 456.25157 13.69 Glycocholic acid 466.31704 465.30976 15.35 Taurodeoxycholic acid 500.30744 499.30017 7.44 7-Ketocholesterol 401.34135 400.33408 17.78 Deuteroporphyrin IX 511.2296 510.22232 12.71 Oleanolic acid 457.36667 456.35939 19.97 Mesoporphyrin IX 567.30012 566.29284 8.03 PC(16:0/16:0) 734.56866 733.56138 15.47 PC(18:1(9Z)/18:1(9Z)) 786.60098 785.5937 19.9 METABOLITES_END #END