#METABOLOMICS WORKBENCH WZC_20240428_232001 DATATRACK_ID:4797 STUDY_ID:ST003210 ANALYSIS_ID:AN005264 PROJECT_ID:PR002001 VERSION 1 CREATED_ON May 17, 2024, 1:16 pm #PROJECT PR:PROJECT_TITLE Untargeted metabolomics analysis on single cells and cell clusters of TNBC cell PR:PROJECT_TITLE lines using mass spectrometry PR:PROJECT_SUMMARY Single cells and cell clusters construcetd from two triple-negative breast PR:PROJECT_SUMMARY cancer cell lines (MDA-MB-231 and MDA-MB-453) were used to screen differential PR:PROJECT_SUMMARY metabolites. PR:INSTITUTE NanJing Medical University PR:DEPARTMENT School of Pharmacy PR:LAST_NAME Wang PR:FIRST_NAME Zhongcheng PR:ADDRESS 101Longmian Avenue, Jiangning District, Nanjing 211166, P.R. China PR:EMAIL 1845775254@qq.com PR:PHONE 025-86868326 #STUDY ST:STUDY_TITLE Untargeted metabolomics analysis on single cells and cell clusters of TNBC cell ST:STUDY_TITLE lines using mass spectrometry ST:STUDY_SUMMARY Triple-negative breast cancer (TNBC) is more aggressive than other subtypes of ST:STUDY_SUMMARY breast cancer， and 40% of TNBC patients undergo recurrence and metastasis ST:STUDY_SUMMARY after treatments. In the metastasis process, clustered cancer cells (cell ST:STUDY_SUMMARY clusters) exhibited a higher ability of invasion and metastasis. On the other ST:STUDY_SUMMARY hand, metabolic reprogramming is closely related to the process of cancer ST:STUDY_SUMMARY metastasis. To explore the metabolic heterogeneity between single cells and cell ST:STUDY_SUMMARY clusters, mass spectrometry-based untargeted metabolomic analysis was performed ST:STUDY_SUMMARY on single cells and cell clusters constructed from two TNBC cell lines ST:STUDY_SUMMARY (MDA-MB-231 and MDA-MB-453). As a result, metabolic profiling between single ST:STUDY_SUMMARY cells and cell clusters were explored and metabolites contributing to cell ST:STUDY_SUMMARY clustering were identified. ST:INSTITUTE Nanjing Medical University ST:LAST_NAME Wang ST:FIRST_NAME Zhongcheng ST:ADDRESS 101Longmian Avenue, Jiangning District, Nanjing 211166, P.R. China ST:EMAIL 1845775254@qq.com ST:PHONE 025-86868326 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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 - UM001 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Blank-NPC-01 SUBJECT_SAMPLE_FACTORS - UM002 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Blank-NPC-02 SUBJECT_SAMPLE_FACTORS - UM003 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Blank-NPC-03 SUBJECT_SAMPLE_FACTORS - UM004 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Blank-RPC-01 SUBJECT_SAMPLE_FACTORS - UM005 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Blank-RPC-02 SUBJECT_SAMPLE_FACTORS - UM006 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Blank-RPC-03 SUBJECT_SAMPLE_FACTORS - UM007 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Blank-NPC-01 SUBJECT_SAMPLE_FACTORS - UM008 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Blank-NPC-02 SUBJECT_SAMPLE_FACTORS - UM009 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Blank-NPC-03 SUBJECT_SAMPLE_FACTORS - UM010 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Blank-RPC-01 SUBJECT_SAMPLE_FACTORS - UM011 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Blank-RPC-02 SUBJECT_SAMPLE_FACTORS - UM012 Sample source:Breast Cancer Cell Line | Sample type:Blank RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Blank-RPC-03 SUBJECT_SAMPLE_FACTORS - UM013 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-01 SUBJECT_SAMPLE_FACTORS - UM014 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-02 SUBJECT_SAMPLE_FACTORS - UM015 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-03 SUBJECT_SAMPLE_FACTORS - UM016 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-04 SUBJECT_SAMPLE_FACTORS - UM017 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-05 SUBJECT_SAMPLE_FACTORS - UM018 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-06 SUBJECT_SAMPLE_FACTORS - UM019 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-07 SUBJECT_SAMPLE_FACTORS - UM020 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-08 SUBJECT_SAMPLE_FACTORS - UM021 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-09 SUBJECT_SAMPLE_FACTORS - UM022 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-NPC-10 SUBJECT_SAMPLE_FACTORS - UM023 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-01 SUBJECT_SAMPLE_FACTORS - UM024 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-02 SUBJECT_SAMPLE_FACTORS - UM025 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-03 SUBJECT_SAMPLE_FACTORS - UM026 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-04 SUBJECT_SAMPLE_FACTORS - UM027 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-05 SUBJECT_SAMPLE_FACTORS - UM028 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-06 SUBJECT_SAMPLE_FACTORS - UM029 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-07 SUBJECT_SAMPLE_FACTORS - UM030 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-08 SUBJECT_SAMPLE_FACTORS - UM031 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-09 SUBJECT_SAMPLE_FACTORS - UM032 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Cell_clusters-RPC-10 SUBJECT_SAMPLE_FACTORS - UM033 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-01 SUBJECT_SAMPLE_FACTORS - UM034 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-02 SUBJECT_SAMPLE_FACTORS - UM035 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-03 SUBJECT_SAMPLE_FACTORS - UM036 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-04 SUBJECT_SAMPLE_FACTORS - UM037 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-05 SUBJECT_SAMPLE_FACTORS - UM038 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-06 SUBJECT_SAMPLE_FACTORS - UM039 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-07 SUBJECT_SAMPLE_FACTORS - UM040 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-08 SUBJECT_SAMPLE_FACTORS - UM041 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-09 SUBJECT_SAMPLE_FACTORS - UM042 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-NPC-10 SUBJECT_SAMPLE_FACTORS - UM043 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-01 SUBJECT_SAMPLE_FACTORS - UM044 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-02 SUBJECT_SAMPLE_FACTORS - UM045 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-03 SUBJECT_SAMPLE_FACTORS - UM046 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-04 SUBJECT_SAMPLE_FACTORS - UM047 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-05 SUBJECT_SAMPLE_FACTORS - UM048 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-06 SUBJECT_SAMPLE_FACTORS - UM049 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-07 SUBJECT_SAMPLE_FACTORS - UM050 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-08 SUBJECT_SAMPLE_FACTORS - UM051 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-09 SUBJECT_SAMPLE_FACTORS - UM052 Sample source:Breast Cancer Cell Line | Sample type:Cell_cluster RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Cell_clusters-RPC-10 SUBJECT_SAMPLE_FACTORS - UM053 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-NPC-01 SUBJECT_SAMPLE_FACTORS - UM054 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-NPC-02 SUBJECT_SAMPLE_FACTORS - UM055 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-NPC-03 SUBJECT_SAMPLE_FACTORS - UM056 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-NPC-04 SUBJECT_SAMPLE_FACTORS - UM057 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-NPC-05 SUBJECT_SAMPLE_FACTORS - UM058 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-RPC-01 SUBJECT_SAMPLE_FACTORS - UM059 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-RPC-02 SUBJECT_SAMPLE_FACTORS - UM060 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-RPC-03 SUBJECT_SAMPLE_FACTORS - UM061 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-RPC-04 SUBJECT_SAMPLE_FACTORS - UM062 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_QCs-RPC-05 SUBJECT_SAMPLE_FACTORS - UM063 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-NPC-01 SUBJECT_SAMPLE_FACTORS - UM064 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-NPC-02 SUBJECT_SAMPLE_FACTORS - UM065 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-NPC-03 SUBJECT_SAMPLE_FACTORS - UM066 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-NPC-04 SUBJECT_SAMPLE_FACTORS - UM067 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-NPC-05 SUBJECT_SAMPLE_FACTORS - UM068 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-RPC-01 SUBJECT_SAMPLE_FACTORS - UM069 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-RPC-02 SUBJECT_SAMPLE_FACTORS - UM070 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-RPC-03 SUBJECT_SAMPLE_FACTORS - UM071 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-RPC-04 SUBJECT_SAMPLE_FACTORS - UM072 Sample source:Breast Cancer Cell Line | Sample type:QCs RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_QCs-RPC-05 SUBJECT_SAMPLE_FACTORS - UM073 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-01 SUBJECT_SAMPLE_FACTORS - UM074 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-02 SUBJECT_SAMPLE_FACTORS - UM075 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-03 SUBJECT_SAMPLE_FACTORS - UM076 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-04 SUBJECT_SAMPLE_FACTORS - UM077 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-05 SUBJECT_SAMPLE_FACTORS - UM078 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-06 SUBJECT_SAMPLE_FACTORS - UM079 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-07 SUBJECT_SAMPLE_FACTORS - UM080 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-08 SUBJECT_SAMPLE_FACTORS - UM081 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-09 SUBJECT_SAMPLE_FACTORS - UM082 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-NPC-10 SUBJECT_SAMPLE_FACTORS - UM083 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-01 SUBJECT_SAMPLE_FACTORS - UM084 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-02 SUBJECT_SAMPLE_FACTORS - UM085 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-03 SUBJECT_SAMPLE_FACTORS - UM086 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-04 SUBJECT_SAMPLE_FACTORS - UM087 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-05 SUBJECT_SAMPLE_FACTORS - UM088 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-06 SUBJECT_SAMPLE_FACTORS - UM089 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-07 SUBJECT_SAMPLE_FACTORS - UM090 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-08 SUBJECT_SAMPLE_FACTORS - UM091 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-09 SUBJECT_SAMPLE_FACTORS - UM092 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-231_Single_cells-RPC-10 SUBJECT_SAMPLE_FACTORS - UM093 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-01 SUBJECT_SAMPLE_FACTORS - UM094 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-02 SUBJECT_SAMPLE_FACTORS - UM095 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-03 SUBJECT_SAMPLE_FACTORS - UM096 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-04 SUBJECT_SAMPLE_FACTORS - UM097 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-05 SUBJECT_SAMPLE_FACTORS - UM098 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-06 SUBJECT_SAMPLE_FACTORS - UM099 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-07 SUBJECT_SAMPLE_FACTORS - UM100 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-08 SUBJECT_SAMPLE_FACTORS - UM101 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-09 SUBJECT_SAMPLE_FACTORS - UM102 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-NPC-10 SUBJECT_SAMPLE_FACTORS - UM103 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-01 SUBJECT_SAMPLE_FACTORS - UM104 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-02 SUBJECT_SAMPLE_FACTORS - UM105 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-03 SUBJECT_SAMPLE_FACTORS - UM106 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-04 SUBJECT_SAMPLE_FACTORS - UM107 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-05 SUBJECT_SAMPLE_FACTORS - UM108 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-06 SUBJECT_SAMPLE_FACTORS - UM109 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-07 SUBJECT_SAMPLE_FACTORS - UM110 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-08 SUBJECT_SAMPLE_FACTORS - UM111 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-09 SUBJECT_SAMPLE_FACTORS - UM112 Sample source:Breast Cancer Cell Line | Sample type:Single_cell RAW_FILE_NAME(Raw_file_name)=MDA-MB-453_Single_cells-RPC-10 #COLLECTION CO:COLLECTION_SUMMARY Two hours before metabolite extraction, the cell culture medium was replaced CO:COLLECTION_SUMMARY with fresh medium. Single cell and cell cluster states were collected and CO:COLLECTION_SUMMARY centrifuged at 800 × g for 3 min to remove culture media. Then, the cells were CO:COLLECTION_SUMMARY resuspended in 1 mL of precooled PBS (4°C) and transferred into a 1.5 mL CO:COLLECTION_SUMMARY eppendorf tube. After removing supernatant by centrifugation at 800 × g for 3 CO:COLLECTION_SUMMARY min, the tube containing cell pellet was immediately incubated in liquid CO:COLLECTION_SUMMARY nitrogen for 1 min to quench enzyme activity and stop the degradation of CO:COLLECTION_SUMMARY metabolites. CO:COLLECTION_PROTOCOL_FILENAME WZC_Collection_protocol.pdf CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY MDA-MB-231 cells and MDA-MB-453 were maintained in L-15 medium supplemented with TR:TREATMENT_SUMMARY 10% fetal bovine serum (FBS) and 1% penicillin/streptomycin at 37 °C in a free TR:TREATMENT_SUMMARY gas exchange with atmospheric air. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 300 μL of H2O was then added to the tube, and the cells were fully lysed by an SP:SAMPLEPREP_SUMMARY ultrasonic cell disruptor for 10 min at 4°C. After mixing, 20 μL of suspension SP:SAMPLEPREP_SUMMARY was collected for protein quantification and subsequent data normalization. SP:SAMPLEPREP_SUMMARY Then, methanol (precooled to −80°C) was added into the tube to make 80% SP:SAMPLEPREP_SUMMARY methanol solution (v/v). The tube was vortexed vigorously for 5 min and SP:SAMPLEPREP_SUMMARY centrifuged at 14,000 × g for 10 min at 4°C to remove the cell debris. SP:SAMPLEPREP_SUMMARY Afterward, the metabolite-containing supernatant was transferred to a new tube SP:SAMPLEPREP_SUMMARY on ice. The supernatant was evaporated to dryness in a vacuum concentrator and SP:SAMPLEPREP_SUMMARY reconstituted in 100 μL of methanol: H2O (1:1, v/v), which was centrifuged SP:SAMPLEPREP_SUMMARY again at 14000 × g for 15 min at 4°C to remove insoluble debris. SP:SAMPLEPREP_PROTOCOL_FILENAME Sampleprep_protocol.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Phenomenex Kinetex C18 (100 x 2.1mm,2.6um) CH:SOLVENT_A 100% Water; 0.1% Formic acid CH:SOLVENT_B 100% Acetonitrile; 0.1% Formic acid CH:FLOW_GRADIENT 10% B (0 min) to 30% B (1 min) to 95% B (19 min) to 95% B (20 min) to 10% B CH:FLOW_GRADIENT (20.1 min) to 10% B (23 min), the flow gradient increases linearly between the CH:FLOW_GRADIENT time points mentioned. CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME Chromatography_methods.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE MS_analysis_protocol.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS All operations and acquisitions were controlled by Xcalibur 2.0.7 (Thermo Fisher MS:MS_COMMENTS Scientific, Bremen, Germany).UPLC-HRMS data were analyzed using MS-DIAL software MS:MS_COMMENTS after conversion to mzML file format using MSConvert (Version 3.0, MS:MS_COMMENTS ProteiWizard). MS:MS_RESULTS_FILE ST003210_AN005264_Results.txt UNITS:Peak area Has m/z:Yes Has RT:Yes RT units:Minutes #END