{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002341","ANALYSIS_ID":"AN003825","VERSION":"1","CREATED_ON":"November 11, 2022, 11:25 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomic analysis of colorectal cancer cells using mass spectrometry","PROJECT_SUMMARY":"Two pairs of human colorectal cancer cell lines with different metastatic abilities (SW480 vs SW620, HT-29 vs COLO-205) were used to screen differential metabolites.","INSTITUTE":"Nanjing Medical University","LAST_NAME":"Zhang","FIRST_NAME":"Wenjun","ADDRESS":"101Longmian Avenue, Jiangning District, Nanjing 211166, P.R. China","EMAIL":"zwj941027369@163.com","PHONE":"+86-025-86868326"},

"STUDY":{"STUDY_TITLE":"Metabolomic analysis of colorectal cancer cells using mass spectrometry","STUDY_SUMMARY":"Colorectal cancer (CRC) is one of the most prevalent tumors, with a high mortality rate. Nearly half of CRC patients develop metastasis, which accounts for as many as 90% of CRC-related deaths. In the metastasis process, cancer cells exhibit altered dependency on specific metabolic pathways and some of the metabolites discovered might be useful as potential diagnostic biomarkers. To identify metabolic pathway dependencies in CRC metastasis, mass spectrometry-based untargeted metabolomic analysis was performed in two pairs of CRC cell lines with different metastatic abilities. Each pair of cell lines was comprised of primary and metastatic colorectal cancer cell lines (SW480 vs. SW620; HT-29 vs. COLO 205). Relative levels of intracellular metabolites distinguished high-metastatic CRC cells from low-metastatic CRC cells.","INSTITUTE":"Nanjing Medical University","LAST_NAME":"Zhang","FIRST_NAME":"Wenjun","ADDRESS":"101Longmian Avenue, Jiangning District, Nanjing 211166, P.R. China","EMAIL":"zwj941027369@163.com","PHONE":"+86-025-86868326"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"BK_N_01",
"Sample ID":"Blank_neg_01",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_01.mzML"}
},
{
"Subject ID":"BK_N_02",
"Sample ID":"Blank_neg_02",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_02.mzML"}
},
{
"Subject ID":"BK_N_03",
"Sample ID":"Blank_neg_03",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_03.mzML"}
},
{
"Subject ID":"BK_N_04",
"Sample ID":"Blank_neg_04",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_04.mzML"}
},
{
"Subject ID":"BK_N_05",
"Sample ID":"Blank_neg_05",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_05.mzML"}
},
{
"Subject ID":"BK_N_06",
"Sample ID":"Blank_neg_06",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_06.mzML"}
},
{
"Subject ID":"BK_N_07",
"Sample ID":"Blank_neg_07",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_07.mzML"}
},
{
"Subject ID":"BK_N_08",
"Sample ID":"Blank_neg_08",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_neg_08.mzML"}
},
{
"Subject ID":"QC_N_01",
"Sample ID":"QC_neg_01",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_01.mzML"}
},
{
"Subject ID":"QC_N_02",
"Sample ID":"QC_neg_02",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_02.mzML"}
},
{
"Subject ID":"QC_N_03",
"Sample ID":"QC_neg_03",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_03.mzML"}
},
{
"Subject ID":"QC_N_04",
"Sample ID":"QC_neg_04",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_04.mzML"}
},
{
"Subject ID":"QC_N_05",
"Sample ID":"QC_neg_05",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_05.mzML"}
},
{
"Subject ID":"QC_N_06",
"Sample ID":"QC_neg_06",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_06.mzML"}
},
{
"Subject ID":"QC_N_07",
"Sample ID":"QC_neg_07",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_07.mzML"}
},
{
"Subject ID":"QC_N_08",
"Sample ID":"QC_neg_08",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_neg_08.mzML"}
},
{
"Subject ID":"S4_N_01",
"Sample ID":"SW480_neg_01",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_01.mzML"}
},
{
"Subject ID":"S4_N_02",
"Sample ID":"SW480_neg_02",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_02.mzML"}
},
{
"Subject ID":"S4_N_03",
"Sample ID":"SW480_neg_03",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_03.mzML"}
},
{
"Subject ID":"S4_N_04",
"Sample ID":"SW480_neg_04",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_04.mzML"}
},
{
"Subject ID":"S4_N_05",
"Sample ID":"SW480_neg_05",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_05.mzML"}
},
{
"Subject ID":"S4_N_06",
"Sample ID":"SW480_neg_06",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_06.mzML"}
},
{
"Subject ID":"S4_N_07",
"Sample ID":"SW480_neg_07",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_07.mzML"}
},
{
"Subject ID":"S4_N_08",
"Sample ID":"SW480_neg_08",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_08.mzML"}
},
{
"Subject ID":"S4_N_09",
"Sample ID":"SW480_neg_09",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_neg_09.mzML"}
},
{
"Subject ID":"S6_N_01",
"Sample ID":"SW620_neg_01",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_01.mzML"}
},
{
"Subject ID":"S6_N_02",
"Sample ID":"SW620_neg_02",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_02.mzML"}
},
{
"Subject ID":"S6_N_03",
"Sample ID":"SW620_neg_03",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_03.mzML"}
},
{
"Subject ID":"S6_N_04",
"Sample ID":"SW620_neg_04",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_04.mzML"}
},
{
"Subject ID":"S6_N_05",
"Sample ID":"SW620_neg_05",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_05.mzML"}
},
{
"Subject ID":"S6_N_06",
"Sample ID":"SW620_neg_06",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_06.mzML"}
},
{
"Subject ID":"S6_N_07",
"Sample ID":"SW620_neg_07",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_07.mzML"}
},
{
"Subject ID":"S6_N_08",
"Sample ID":"SW620_neg_08",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_08.mzML"}
},
{
"Subject ID":"S6_N_09",
"Sample ID":"SW620_neg_09",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_neg_09.mzML"}
},
{
"Subject ID":"H_N_01",
"Sample ID":"HT29_neg_01",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_01.mzML"}
},
{
"Subject ID":"H_N_02",
"Sample ID":"HT29_neg_02",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_02.mzML"}
},
{
"Subject ID":"H_N_03",
"Sample ID":"HT29_neg_03",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_03.mzML"}
},
{
"Subject ID":"H_N_04",
"Sample ID":"HT29_neg_04",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_04.mzML"}
},
{
"Subject ID":"H_N_05",
"Sample ID":"HT29_neg_05",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_05.mzML"}
},
{
"Subject ID":"H_N_06",
"Sample ID":"HT29_neg_06",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_06.mzML"}
},
{
"Subject ID":"H_N_07",
"Sample ID":"HT29_neg_07",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_07.mzML"}
},
{
"Subject ID":"H_N_08",
"Sample ID":"HT29_neg_08",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_08.mzML"}
},
{
"Subject ID":"H_N_09",
"Sample ID":"HT29_neg_09",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_neg_09.mzML"}
},
{
"Subject ID":"C_N_01",
"Sample ID":"COLO205_neg_01",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_01.mzML"}
},
{
"Subject ID":"C_N_02",
"Sample ID":"COLO205_neg_02",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_02.mzML"}
},
{
"Subject ID":"C_N_03",
"Sample ID":"COLO205_neg_03",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_03.mzML"}
},
{
"Subject ID":"C_N_04",
"Sample ID":"COLO205_neg_04",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_04.mzML"}
},
{
"Subject ID":"C_N_05",
"Sample ID":"COLO205_neg_05",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_05.mzML"}
},
{
"Subject ID":"C_N_06",
"Sample ID":"COLO205_neg_06",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_06.mzML"}
},
{
"Subject ID":"C_N_07",
"Sample ID":"COLO205_neg_07",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_07.mzML"}
},
{
"Subject ID":"C_N_08",
"Sample ID":"COLO205_neg_08",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_08.mzML"}
},
{
"Subject ID":"C_N_09",
"Sample ID":"COLO205_neg_09",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_neg_09.mzML"}
},
{
"Subject ID":"BK_P_01",
"Sample ID":"Blank_pos_01",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_01.mzML"}
},
{
"Subject ID":"BK_P_02",
"Sample ID":"Blank_pos_02",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_02.mzML"}
},
{
"Subject ID":"BK_P_03",
"Sample ID":"Blank_pos_03",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_03.mzML"}
},
{
"Subject ID":"BK_P_04",
"Sample ID":"Blank_pos_04",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_04.mzML"}
},
{
"Subject ID":"BK_P_05",
"Sample ID":"Blank_pos_05",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_05.mzML"}
},
{
"Subject ID":"BK_P_06",
"Sample ID":"Blank_pos_06",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_06.mzML"}
},
{
"Subject ID":"BK_P_07",
"Sample ID":"Blank_pos_07",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_07.mzML"}
},
{
"Subject ID":"BK_P_08",
"Sample ID":"Blank_pos_08",
"Factors":{"Class":"Blank"},
"Additional sample data":{"RAW_FILE_NAME":"Blank_pos_08.mzML"}
},
{
"Subject ID":"QC_P_01",
"Sample ID":"QC_pos_01",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_01.mzML"}
},
{
"Subject ID":"QC_P_02",
"Sample ID":"QC_pos_02",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_02.mzML"}
},
{
"Subject ID":"QC_P_03",
"Sample ID":"QC_pos_03",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_03.mzML"}
},
{
"Subject ID":"QC_P_04",
"Sample ID":"QC_pos_04",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_04.mzML"}
},
{
"Subject ID":"QC_P_05",
"Sample ID":"QC_pos_05",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_05.mzML"}
},
{
"Subject ID":"QC_P_06",
"Sample ID":"QC_pos_06",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_06.mzML"}
},
{
"Subject ID":"QC_P_07",
"Sample ID":"QC_pos_07",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_07.mzML"}
},
{
"Subject ID":"QC_P_08",
"Sample ID":"QC_pos_08",
"Factors":{"Class":"QC"},
"Additional sample data":{"RAW_FILE_NAME":"QC_pos_08.mzML"}
},
{
"Subject ID":"S4_P_01",
"Sample ID":"SW480_pos_01",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_01.mzML"}
},
{
"Subject ID":"S4_P_02",
"Sample ID":"SW480_pos_02",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_02.mzML"}
},
{
"Subject ID":"S4_P_03",
"Sample ID":"SW480_pos_03",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_03.mzML"}
},
{
"Subject ID":"S4_P_04",
"Sample ID":"SW480_pos_04",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_04.mzML"}
},
{
"Subject ID":"S4_P_05",
"Sample ID":"SW480_pos_05",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_05.mzML"}
},
{
"Subject ID":"S4_P_06",
"Sample ID":"SW480_pos_06",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_06.mzML"}
},
{
"Subject ID":"S4_P_07",
"Sample ID":"SW480_pos_07",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_07.mzML"}
},
{
"Subject ID":"S4_P_08",
"Sample ID":"SW480_pos_08",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_08.mzML"}
},
{
"Subject ID":"S4_P_09",
"Sample ID":"SW480_pos_09",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW480_pos_09.mzML"}
},
{
"Subject ID":"S6_P_01",
"Sample ID":"SW620_pos_01",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_01.mzML"}
},
{
"Subject ID":"S6_P_02",
"Sample ID":"SW620_pos_02",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_02.mzML"}
},
{
"Subject ID":"S6_P_03",
"Sample ID":"SW620_pos_03",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_03.mzML"}
},
{
"Subject ID":"S6_P_04",
"Sample ID":"SW620_pos_04",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_04.mzML"}
},
{
"Subject ID":"S6_P_05",
"Sample ID":"SW620_pos_05",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_05.mzML"}
},
{
"Subject ID":"S6_P_06",
"Sample ID":"SW620_pos_06",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_06.mzML"}
},
{
"Subject ID":"S6_P_07",
"Sample ID":"SW620_pos_07",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_07.mzML"}
},
{
"Subject ID":"S6_P_08",
"Sample ID":"SW620_pos_08",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_08.mzML"}
},
{
"Subject ID":"S6_P_09",
"Sample ID":"SW620_pos_09",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"SW620_pos_09.mzML"}
},
{
"Subject ID":"H_P_01",
"Sample ID":"HT29_pos_01",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_01.mzML"}
},
{
"Subject ID":"H_P_02",
"Sample ID":"HT29_pos_02",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_02.mzML"}
},
{
"Subject ID":"H_P_03",
"Sample ID":"HT29_pos_03",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_03.mzML"}
},
{
"Subject ID":"H_P_04",
"Sample ID":"HT29_pos_04",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_04.mzML"}
},
{
"Subject ID":"H_P_05",
"Sample ID":"HT29_pos_05",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_05.mzML"}
},
{
"Subject ID":"H_P_06",
"Sample ID":"HT29_pos_06",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_06.mzML"}
},
{
"Subject ID":"H_P_07",
"Sample ID":"HT29_pos_07",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_07.mzML"}
},
{
"Subject ID":"H_P_08",
"Sample ID":"HT29_pos_08",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_08.mzML"}
},
{
"Subject ID":"H_P_09",
"Sample ID":"HT29_pos_09",
"Factors":{"Class":"Low metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"HT29_pos_09.mzML"}
},
{
"Subject ID":"C_P_01",
"Sample ID":"COLO205_pos_01",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_01.mzML"}
},
{
"Subject ID":"C_P_02",
"Sample ID":"COLO205_pos_02",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_02.mzML"}
},
{
"Subject ID":"C_P_03",
"Sample ID":"COLO205_pos_03",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_03.mzML"}
},
{
"Subject ID":"C_P_04",
"Sample ID":"COLO205_pos_04",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_04.mzML"}
},
{
"Subject ID":"C_P_05",
"Sample ID":"COLO205_pos_05",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_05.mzML"}
},
{
"Subject ID":"C_P_06",
"Sample ID":"COLO205_pos_06",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_06.mzML"}
},
{
"Subject ID":"C_P_07",
"Sample ID":"COLO205_pos_07",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_07.mzML"}
},
{
"Subject ID":"C_P_08",
"Sample ID":"COLO205_pos_08",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_08.mzML"}
},
{
"Subject ID":"C_P_09",
"Sample ID":"COLO205_pos_09",
"Factors":{"Class":"High metastatic ability"},
"Additional sample data":{"RAW_FILE_NAME":"COLO205_pos_09.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Two hours before metabolite extraction, the cell culture medium was replaced with fresh medium. After discarding the medium in each culture dish, the cells were quickly rinsed twice with cold isotonic saline (0.9% NaCl [w/v], 4 °C). Water (1.5 mL) was added to each dish, and then the dishes were stored in a freezer (−80 °C) for 20 min before extraction.","SAMPLE_TYPE":"Cultured cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"SW480 cells and SW620 cells were cultured in DMEM medium supplemented with 10% FBS at 37 °C under a 5% CO2 atmosphere, HT-29 and COLO 205 cells were cultured in RPMI 1640 medium supplemented with 10% FBS at 37 °C under a 5% CO2 atmosphere.","CELL_MEDIA":"DMEM medium supplemented with 10% FBS is for SW480 cells and SW620 cells, while RPMI 1640 medium supplemented with 10% FBS is for HT-29 and COLO 205 cells.","CELL_ENVIR_COND":"at 37 °C under a 5% CO2 atmosphere","CELL_HARVESTING":"After discarding the medium in each culture dish, the cells were quickly rinsed twice with cold isotonic saline (0.9% NaCl [w/v], 4 °C). Water (1.5 mL) was added to each dish, and then the dishes were stored in a freezer (−80 °C) for 20 min before extraction. Then, cells were collected by scraping with a cell scraper.","CELL_PCT_CONFLUENCE":"70%-80%"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Cell lysates (20 μL) were removed for a protein assay, and the remaining cell lysates were extracted by the addition of 4.5 mL of methanol containing 3 μg of internal standard (acetaminophen). The cells were completely collected with a cell scraper. Finally, the suspension of cell debris in each dish was transferred to an Eppendorf tube, vigorously vortexed for 5 min, and then centrifuged at 10,000×g for 10 min at 4 °C. The supernatant was transferred to another tube and evaporated to dryness in a Refrigerated CentriVap Benchtop Vacuum Concentrator (Labconco Corporation, Kansas City, MO). The pellets were reconstituted with methanol-water (75:25) and centrifuged twice at 12,000×g for 15 min at 4 °C."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"UPLC Ultimate 3000 system","COLUMN_NAME":"Phenomenex Kinetex C18 column (2.1 mm × 100 mm, 2.6 μm)","FLOW_GRADIENT":"10% B (0 min) → 30% B (1 min) → 95% B (19 min) → 95% B (20 min)","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"40 °C","SOLVENT_A":"Water containing 0.1% formic acid (v/v)","SOLVENT_B":"Acetonitrile containing 0.1% formic acid (v/v)","INJECTION_TEMPERATURE":"4 °C"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"All operations and acquisitions were controlled by Xcalibur 2.0.7 (Thermo Fisher Scientific, Bremen, Germany).UPLC-HRMS data were analyzed using MS-DIAL software after conversion to mzML file format using MSConvert (Version 3.0, ProteiWizard).","CAPILLARY_TEMPERATURE":"300 °C","CAPILLARY_VOLTAGE":"-2.5 kV","MS_RESULTS_FILE":"ST002341_AN003825_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes"}

}