#METABOLOMICS WORKBENCH lleonca_20250522_123227 DATATRACK_ID:5939 STUDY_ID:ST003936 ANALYSIS_ID:AN006480 PROJECT_ID:PR002466 VERSION 1 CREATED_ON June 3, 2025, 9:08 pm #PROJECT PR:PROJECT_TITLE Metabolomic analysis of breast cancer in Colombian patients: Exploring molecular PR:PROJECT_TITLE signatures in different subtypes and stages PR:PROJECT_SUMMARY Breast cancer is a neoplasm characterized by high heterogeneity, influenced by PR:PROJECT_SUMMARY intrinsic molecular subtypes and clinical stage, aspects that remain PR:PROJECT_SUMMARY underexplored in the Colombian population. This study aimed to characterize the PR:PROJECT_SUMMARY metabolic alterations associated with subtypes and disease pro-gression using an PR:PROJECT_SUMMARY untargeted metabolomics approach in a cohort of newly diagnosed, PR:PROJECT_SUMMARY treat-ment-naive Colombian women. Samples were analyzed using LC-QTOF-MS and PR:PROJECT_SUMMARY GC-QTOF-MS, along with amino acid profiling to improve metabolite coverage. PR:PROJECT_SUMMARY Alterations consistent with previous studies were identified; however, the PR:PROJECT_SUMMARY Luminal B subtype showed elevated levels of long-chain acylcarnitines, along PR:PROJECT_SUMMARY with higher concentrations of free fatty acids compared to other subtypes. It PR:PROJECT_SUMMARY also presented elevated levels of carbohydrates and essential glycolytic PR:PROJECT_SUMMARY intermediates, suggesting that this subtype may adopt a hybrid metabolic PR:PROJECT_SUMMARY phenotype characterized by increased glycolytic flux as well as enhanced fatty PR:PROJECT_SUMMARY acid catabolism. TNM (Tumor, Node, Metastasis) staging analysis showed PR:PROJECT_SUMMARY progres-sive metabolic reprogramming of breast cancer. In advanced stages, a PR:PROJECT_SUMMARY sustained increase in phosphatidylcholines and a decrease in PR:PROJECT_SUMMARY lysophosphatidylcholines were observed, reflecting lipid alterations associated PR:PROJECT_SUMMARY with key roles in tumor progression. In early stages (I-II), plasma metabo-lites PR:PROJECT_SUMMARY with high discriminatory power were identified, such as pyrrolidone glutamic PR:PROJECT_SUMMARY acid, ribose, and glycerol, which are associated with dysfunctions in energy and PR:PROJECT_SUMMARY carbohydrate metabolism. These results highlight metabolomics as a promising PR:PROJECT_SUMMARY tool for early diagnosis, clinical follow-up, and molecular characterization in PR:PROJECT_SUMMARY breast cancer. PR:INSTITUTE Universidad de los Andes, Colombia PR:LAST_NAME León Carreño, Bogota PR:FIRST_NAME Lizeth PR:ADDRESS Carrera 3#21-46 PR:EMAIL l.leonc@uniandes.edu.co PR:PHONE 3138218641 #STUDY ST:STUDY_TITLE Metabolomic analysis of breast cancer in Colombian patients: Exploring molecular ST:STUDY_TITLE signatures in different subtypes and stages ST:STUDY_SUMMARY Breast cancer is a neoplasm characterized by high heterogeneity, influenced by ST:STUDY_SUMMARY intrinsic molecular subtypes and clinical stage, aspects that remain ST:STUDY_SUMMARY underexplored in the Colombian population. This study aimed to characterize the ST:STUDY_SUMMARY metabolic alterations associated with subtypes and disease progression using an ST:STUDY_SUMMARY untargeted metabolomics approach in a cohort of newly diagnosed, treatment-naive ST:STUDY_SUMMARY Colombian women. Samples were analyzed using LC-QTOF-MS and GC-QTOF-MS, along ST:STUDY_SUMMARY with amino acid profiling to improve metabolite coverage. Alterations consistent ST:STUDY_SUMMARY with previous studies were identified; however, the Luminal B subtype showed ST:STUDY_SUMMARY elevated levels of long-chain acylcarnitines, along with higher concentrations ST:STUDY_SUMMARY of free fatty acids compared to other subtypes. It also presented elevated ST:STUDY_SUMMARY levels of carbohydrates and essential glycolytic intermediates, suggesting that ST:STUDY_SUMMARY this subtype may adopt a hybrid metabolic phenotype characterized by increased ST:STUDY_SUMMARY glycolytic flux as well as enhanced fatty acid catabolism. TNM (Tumor, Node, ST:STUDY_SUMMARY Metastasis) staging analysis showed progres-sive metabolic reprogramming of ST:STUDY_SUMMARY breast cancer. In advanced stages, a sustained increase in phosphatidylcholines ST:STUDY_SUMMARY and a decrease in lysophosphatidylcholines were observed, reflecting lipid ST:STUDY_SUMMARY alterations associated with key roles in tumor progression. In early stages ST:STUDY_SUMMARY (I-II), plasma metabolites with high discriminatory power were identified, such ST:STUDY_SUMMARY as pyrrolidone glutamic acid, ribose, and glycerol, which are associated with ST:STUDY_SUMMARY dysfunctions in energy and carbohydrate metabolism. These results highlight ST:STUDY_SUMMARY metabolomics as a promising tool for early diagnosis, clinical follow-up, and ST:STUDY_SUMMARY molecular characterization in breast cancer. ST:INSTITUTE Universidad de los Andes ST:LAST_NAME Leon Carreño ST:FIRST_NAME Lizeth ST:ADDRESS Carrera 3#21-46, Bogota ST:EMAIL l.leonc@uniandes.edu.co ST:PHONE 3138218641 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #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 - M002 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M002.mzML SUBJECT_SAMPLE_FACTORS - M005 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M005.mzML SUBJECT_SAMPLE_FACTORS - M009 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M009.mzML SUBJECT_SAMPLE_FACTORS - M012 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M012.mzML SUBJECT_SAMPLE_FACTORS - M014 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M014.mzML SUBJECT_SAMPLE_FACTORS - M015 Subtype:Luminal A | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M015.mzML SUBJECT_SAMPLE_FACTORS - M017 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M017.mzML SUBJECT_SAMPLE_FACTORS - M020 Subtype:Basal like | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M020.mzML SUBJECT_SAMPLE_FACTORS - M023 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M023.mzML SUBJECT_SAMPLE_FACTORS - M027 Subtype:Luminal B | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M027.mzML SUBJECT_SAMPLE_FACTORS - M028 Subtype:Luminal A | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M028.mzML SUBJECT_SAMPLE_FACTORS - M029 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M029.mzML SUBJECT_SAMPLE_FACTORS - M032 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M032.mzML SUBJECT_SAMPLE_FACTORS - M033 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M033.mzML SUBJECT_SAMPLE_FACTORS - M034 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M034.mzML SUBJECT_SAMPLE_FACTORS - M037 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M037.mzML SUBJECT_SAMPLE_FACTORS - M038 Subtype:Basal like | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M038.mzML SUBJECT_SAMPLE_FACTORS - M039 Subtype:Luminal B | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M039.mzML SUBJECT_SAMPLE_FACTORS - M040 Subtype:Luminal B | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M040.mzML SUBJECT_SAMPLE_FACTORS - M041 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M041.mzML SUBJECT_SAMPLE_FACTORS - M042 Subtype:Luminal A | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M042.mzML SUBJECT_SAMPLE_FACTORS - M045 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M045.mzML SUBJECT_SAMPLE_FACTORS - M046 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M046.mzML SUBJECT_SAMPLE_FACTORS - M047 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M047.mzML SUBJECT_SAMPLE_FACTORS - M048 Subtype:Luminal B | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M048.mzML SUBJECT_SAMPLE_FACTORS - M052 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M052.mzML SUBJECT_SAMPLE_FACTORS - M055 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M055.mzML SUBJECT_SAMPLE_FACTORS - M060 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M060.mzML SUBJECT_SAMPLE_FACTORS - M064 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M064.mzML SUBJECT_SAMPLE_FACTORS - M065 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M065.mzML SUBJECT_SAMPLE_FACTORS - M069 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M069.mzML SUBJECT_SAMPLE_FACTORS - M070 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M070.mzML SUBJECT_SAMPLE_FACTORS - M071 Subtype:Luminal B | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M071.mzML SUBJECT_SAMPLE_FACTORS - M076 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M076.mzML SUBJECT_SAMPLE_FACTORS - M081 Subtype:HER2 | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M081.mzML SUBJECT_SAMPLE_FACTORS - M085 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M085.mzML SUBJECT_SAMPLE_FACTORS - M093 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M093.mzML SUBJECT_SAMPLE_FACTORS - M094 Subtype:Luminal B | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M094.mzML SUBJECT_SAMPLE_FACTORS - M096 Subtype:Luminal B | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M096.mzML SUBJECT_SAMPLE_FACTORS - M105 Subtype:HER2 | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M105.mzML SUBJECT_SAMPLE_FACTORS - M107 Subtype:Luminal B | Stage:IV | Sample source:Plasma RAW_FILE_NAME(Raw data)=M107.mzML SUBJECT_SAMPLE_FACTORS - M110 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M110.mzML SUBJECT_SAMPLE_FACTORS - M112 Subtype:HER2 | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M112.mzML SUBJECT_SAMPLE_FACTORS - M113 Subtype:Luminal B | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M113.mzML SUBJECT_SAMPLE_FACTORS - M116 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M116.mzML SUBJECT_SAMPLE_FACTORS - M117 Subtype:Luminal A | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M117.mzML SUBJECT_SAMPLE_FACTORS - M118 Subtype:HER2 | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M118.mzML SUBJECT_SAMPLE_FACTORS - M120 Subtype:Basal like | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M120.mzML SUBJECT_SAMPLE_FACTORS - M121 Subtype:HER2 | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M121.mzML SUBJECT_SAMPLE_FACTORS - M122 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M122.mzML SUBJECT_SAMPLE_FACTORS - M125 Subtype:Luminal B | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M125.mzML SUBJECT_SAMPLE_FACTORS - M126 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M126.mzML SUBJECT_SAMPLE_FACTORS - M130 Subtype:Luminal A | Stage:I | Sample source:Plasma RAW_FILE_NAME(Raw data)=M130.mzML SUBJECT_SAMPLE_FACTORS - M138 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M138.mzML SUBJECT_SAMPLE_FACTORS - M141 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M141.mzML SUBJECT_SAMPLE_FACTORS - M145 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M145.mzML SUBJECT_SAMPLE_FACTORS - M147 Subtype:Basal like | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M147.mzML SUBJECT_SAMPLE_FACTORS - M148 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M148.mzML SUBJECT_SAMPLE_FACTORS - M149 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M149.mzML SUBJECT_SAMPLE_FACTORS - M151 Subtype:Basal like | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M151.mzML SUBJECT_SAMPLE_FACTORS - M152 Subtype:Basal like | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M152.mzML SUBJECT_SAMPLE_FACTORS - M155 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M155.mzML SUBJECT_SAMPLE_FACTORS - M156 Subtype:Luminal A | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M156.mzML SUBJECT_SAMPLE_FACTORS - M159 Subtype:Basal like | Stage:NA | Sample source:Plasma RAW_FILE_NAME(Raw data)=M159.mzML SUBJECT_SAMPLE_FACTORS - M162 Subtype:HER2 | Stage:III | Sample source:Plasma RAW_FILE_NAME(Raw data)=M162.mzML SUBJECT_SAMPLE_FACTORS - M163 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M163.mzML SUBJECT_SAMPLE_FACTORS - M165 Subtype:HER2 | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M165.mzML SUBJECT_SAMPLE_FACTORS - M166 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M166.mzML SUBJECT_SAMPLE_FACTORS - M167 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M167.mzML SUBJECT_SAMPLE_FACTORS - M170 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M170.mzML SUBJECT_SAMPLE_FACTORS - M171 Subtype:Control | Stage:Control | Sample source:Plasma RAW_FILE_NAME(Raw data)=M171.mzML SUBJECT_SAMPLE_FACTORS - M173 Subtype:Luminal B | Stage:II | Sample source:Plasma RAW_FILE_NAME(Raw data)=M173.mzML #COLLECTION CO:COLLECTION_SUMMARY This cross-sectional, exploratory study with an analytical component included CO:COLLECTION_SUMMARY 141 cases of women aged 25 to 80 years with newly diagnosed primary breast CO:COLLECTION_SUMMARY cancer, at any stage and biological subtype. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY All patients were treated at Hospital Universitario Mayor Méderi and consented TR:TREATMENT_SUMMARY to the collection of clinical information and blood samples for participation in TR:TREATMENT_SUMMARY the study. Exclusion criteria included previous adjuvant or systemic oncologic TR:TREATMENT_SUMMARY treatment, as well as a history of autoimmune diseases, genetic metabolic TR:TREATMENT_SUMMARY disorders, pharmacologic or HIV-related immunosuppression, and any other type of TR:TREATMENT_SUMMARY cancer or tumor aside from breast cancer. A control group of 14 women without TR:TREATMENT_SUMMARY breast cancer was also included. Absence of malignancy was confirmed by TR:TREATMENT_SUMMARY mammography or breast ultrasound within the past year, with a BIRADS score <2 TR:TREATMENT_SUMMARY and no medical history of any type of cancer. All control participants were TR:TREATMENT_SUMMARY alive and cancer-free at the time of sample collection. These control samples TR:TREATMENT_SUMMARY were included primarily to serve as a quality control step and to help preserve TR:TREATMENT_SUMMARY the analytical stability of the models. This study was approved by the TR:TREATMENT_SUMMARY institutional ethics committees of Universidad del Rosario and Hospital TR:TREATMENT_SUMMARY Universitario Mayor Méderi. Participants completed a questionnaire administered TR:TREATMENT_SUMMARY in collaboration with co-investigators, which collected data on the most TR:TREATMENT_SUMMARY prevalent multifactorial and metabolic comorbidities observed among Colombian TR:TREATMENT_SUMMARY women, particularly those with breast cancer, such as dyslipidemia, primary TR:TREATMENT_SUMMARY hypothyroidism of non-autoimmune or idiopathic origin, type II diabetes TR:TREATMENT_SUMMARY mellitus, obesity, and arterial hypertension. Participants’ current height and TR:TREATMENT_SUMMARY weight were also recorded. Body mass index (BMI) was calculated as weight in TR:TREATMENT_SUMMARY kilograms divided by height in meters squared. The questionnaire additionally TR:TREATMENT_SUMMARY gathered information on age and hormonal status. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample extraction was conducted by taking 50 µL of plasma sample, and 150 µL SP:SAMPLEPREP_SUMMARY of MeOH (at -20°C) was added and vortexed at 3200 rpm for 3 minutes. The SP:SAMPLEPREP_SUMMARY samples were incubated at -20 °C for 20 minutes and centrifuged at 13000 rpm, SP:SAMPLEPREP_SUMMARY 4°C for 10 minutes #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples were analyzed using an Agilent Technologies 1260 Liquid Chromatography CH:CHROMATOGRAPHY_SUMMARY system coupled to a 6470 triple quadrupole mass analyzer with electrospray CH:CHROMATOGRAPHY_SUMMARY ionization. 3 µL of the sample were injected onto an InfinityLab Poroshell 120 CH:CHROMATOGRAPHY_SUMMARY HILIC-Z, 2.1 x 100 mm, 1.9 µm column at 30 °C. The gradient elution is CH:CHROMATOGRAPHY_SUMMARY composed of: Phase A 10% (200 mM ammonium format in Mili-Q water, pH 3) with 90% CH:CHROMATOGRAPHY_SUMMARY water and Phase B was 90% acetonitrile and 10% (200 mM ammonium format in water, CH:CHROMATOGRAPHY_SUMMARY pH 3) with a constant flow rate of 0.6 mL/min. The chromatographic elution CH:CHROMATOGRAPHY_SUMMARY gradient started with 100% phase B and gradually decreased to 70% B until minute CH:CHROMATOGRAPHY_SUMMARY 10. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 6470 QqQ CH:COLUMN_NAME InfinityLab Poroshell 120 HILIC-Z (100 x 2.1mm, 1.9um) CH:SOLVENT_A 100% water; 20 mM ammonium formate CH:SOLVENT_B 90% acetonitrile/10% water; 20 mM ammonium formate CH:FLOW_GRADIENT The chromatographic elution gradient started with 100% phase B and linearly CH:FLOW_GRADIENT decreased to 70% B until minute 10. Subsequently, the system returned to the CH:FLOW_GRADIENT initial conditions, with 100% phase B, and was maintained in that state for an CH:FLOW_GRADIENT additional 5 minutes to ensure column stabilization. CH:FLOW_RATE 0.6 mL/min CH:COLUMN_TEMPERATURE 30 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6470 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Multiple Reaction Monitoring transitions for amino acid analysis. Amino acid MS:MS_COMMENTS Transition (m/z) RT (min) Fragmen-tor CE (V) Trp 205.1 -> 146 3.71 25 15 Arg MS:MS_COMMENTS 175.1 -> 70.1 8.27 75 28 Phe 166.1 -> 120.1 3.51 25 5 His 156.1 -> 110 7.44 25 MS:MS_COMMENTS 12 Met 150.1 -> 56.1 4.38 22 9 Glu 148.1 -> 84.1 7.04 75 16 Lys 147.1 -> 84 8.71 MS:MS_COMMENTS 50 16 Ile 132.1 -> 86.1 4.10 25 8 Leu 132.1 -> 86.1 3.81 25 8 Hyp 132.1 -> 86 MS:MS_COMMENTS 5.65 79 27 Cr 132.1 -> 44 5.56 28 10 Thr 120.1 -> 56.2 5.71 25 10 Val 118.1 -> MS:MS_COMMENTS 72.1 4.97 25 8 Pro 116.1 -> 70.1 5.03 50 16 Ser 106 -> 60.1 6.21 25 8 Ala 90.1 MS:MS_COMMENTS -> 44.1 5.63 25 8 Sar 90.1 -> 44 5.48 44 19 Gly 76 -> 30.1 6.03 25 5 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples M002 M005 M009 M012 M014 M015 M017 M020 M023 M027 M028 M029 M032 M033 M034 M037 M038 M039 M040 M041 M042 M046 M047 M048 M052 M055 M060 M064 M065 M069 M070 M071 M076 M081 M085 M093 M094 M096 M105 M107 M110 M112 M113 M116 M117 M118 M120 M121 M122 M125 M126 M130 M138 M141 M145 M147 M148 M149 M151 M152 M155 M156 M159 M162 M163 M165 M166 M167 M170 M171 M173 Factors Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:III | Sample source:Plasma Subtype:Basal like | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:NA | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal B | Stage:I | Sample source:Plasma Subtype:Luminal B | Stage:I | Sample source:Plasma Subtype:HER2 | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:IV | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Subtype:HER2 | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Luminal A | Stage:NA | Sample source:Plasma Subtype:HER2 | Stage:NA | Sample source:Plasma Subtype:Basal like | Stage:III | Sample source:Plasma Subtype:HER2 | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal B | Stage:NA | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Luminal A | Stage:I | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Basal like | Stage:II | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Basal like | Stage:NA | Sample source:Plasma Subtype:Basal like | Stage:NA | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Luminal A | Stage:II | Sample source:Plasma Subtype:Basal like | Stage:NA | Sample source:Plasma Subtype:HER2 | Stage:III | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:HER2 | Stage:II | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Control | Stage:Control | Sample source:Plasma Subtype:Luminal B | Stage:II | Sample source:Plasma Phe 753683.564 484269.8577 685208.1386 723748.3655 859935.9844 556930.3733 351067.9906 629651.3637 525780.4791 873799.5929 711009.1759 761965.3621 939700.8761 754374.6191 819606.631 470696.1825 501027.8398 667043.7712 726602.0778 738353.8426 662584.3713 487514.7274 807277.0786 476133.1537 451479.9471 1171854.373 712939.169 723635.3585 739862.7472 707205.7798 706450.6103 633314.8709 725125.2702 738555.1825 670965.1291 834820.8776 590110.0702 665862.8648 570428.3028 486037.7655 719197.7956 703800.2277 966710.9278 708993.324 717314.5601 520364.591 726074.5687 711560.2573 392790.6605 695353.129 669939.0928 825181.0882 722931.1832 849936.4587 486751.1992 823033.9591 798469.3912 636246.6504 608848.4231 659246.5274 729222.9782 1026154.675 957412.5245 789832.9971 467770.6739 661546.01 850716.7482 642206.7565 417735.0594 539142.1429 871321.2062 Trp 139256.3073 87370.77543 130343.3211 131241.065 116380.8203 100765.5899 89084.09449 175116.1401 99469.56069 131656.6394 157628.9169 116842.3988 83101.86158 81112.23816 51683.21144 110961.5055 142662.4825 85223.53158 115529.1003 92020.88958 143067.1436 106987.5433 122137.2583 120253.7469 87313.93093 150847.7168 179402.5375 119090.4281 105470.1355 101384.7875 95417.60624 93338.1335 124898.7241 132647.1566 120482.7457 132470.1685 121256.0542 143143.1072 72506.26701 66493.79453 100999.4076 118789.9772 134085.5523 174606.8071 137929.5239 86647.00552 112716.9714 120982.2548 139429.8658 133708.7643 124087.3404 138705.769 123478.5288 145573.6391 87408.2369 136953.8847 115220.499 98344.1688 124680.4438 124685.4367 124024.7315 87585.41869 175415.3498 123525.257 128408.8909 108389.782 160048.3099 144284.706 124034.6614 115395.1963 144869.1457 Nle 361091.1344 242217.421 358270.5058 350014.6803 398201.7869 359518.4638 253594.949 284291.6224 311256.0763 305168.6736 365862.5691 467122.0333 249853.2616 312943.7308 205250.8915 340204.6611 280287.1586 176190.7997 357199.0064 325477.8882 344698.9306 395366.1047 217387.4641 245089.4712 276766.1319 510539.0008 433217.9626 266479.6961 411749.628 298549.4995 326086.0709 201261.7741 305693.9755 210086.6013 393053.3722 429287.0342 350609.6347 271730.4031 306366.8068 332405.099 285181.6367 372481.6599 338432.3262 301923.4208 349867.2507 291250.2216 307119.564 325052.0071 322332.0707 370896.6743 305086.3195 380910.2613 355911.839 667973.471 381635.8963 364873.6133 610703.4161 369356.8008 532465.882 379429.7297 403920.8821 409212.2568 754949.0467 290107.9086 327477.7027 404503.8885 388153.1658 435795.7136 400572.5386 357889.9164 418927.443 Leu 338766.3224 228624.9481 330280.8258 325620.2706 371094.6648 336275.3922 241573.6392 269260.7538 292385.8513 286922.3273 343863.5369 439608.9616 232878.2661 292963.3941 191322.0306 317842.5201 264792.2927 165727.8544 328850.2483 303892.6798 320851.9968 375613.6617 206432.7165 233977.1448 260889.6238 478645.7239 402394.9002 250533.4911 390874.6588 278490.0695 308623.9665 188038.9457 286566.4516 196103.4277 370389.6356 397020.1238 329680.6789 254646.4025 288288.0076 312519.5655 267455.8653 349341.9574 318195.894 283492.1028 325275.8271 272029.4634 284835.4953 307629.4631 301173.3696 345483.0647 288208.1906 358910.6145 333984.563 630849.4121 357844.5212 343493.405 569890.2352 350449.8717 497932.7046 355816.8926 376700.2166 381863.3385 707593.7852 269149.5692 308780.8069 383376.3198 362080.0573 411274.9999 375990.3331 336225.5974 389178.0286 Ile 162756.6364 108893.7338 149714.1321 152263.1609 173513.4893 140610.3231 104185.4111 146958.419 134561.3076 118096.3306 151481.7663 193853.8374 111631.7591 153116.1573 102648.6265 158968.5512 112820.5053 84217.35316 147634.4256 139244.8318 166129.1888 225479.1592 102102.6227 103125.3849 154841.3618 242528.3402 200057.1846 125058.5839 187459.7521 124708.3572 137650.3504 94821.48842 150949.1774 91810.64857 148604.0271 179098.0619 167729.4232 115470.8534 140067.2555 130216.6837 141250.9188 158726.374 148615.995 125869.2952 153855.3691 118859.2577 132200.1827 131678.2972 137693.0145 158341.879 131500.7465 171528.5329 166422.3265 333790.6742 169960.5113 151708.4477 244940.4711 142121.6394 240337.7369 154766.7606 185602.3525 156703.0848 276742.2688 123146.4045 171629.3878 186002.9637 203773.3516 196083.2625 203756.253 153619.5326 170155.8348 Met 5742.323192 4063.4646 5398.573584 5159.634412 5200.087007 5039.149055 4474.821577 4484.972004 4668.363784 5705.096573 5893.195938 6764.719058 4306.817808 5204.398481 3085.111838 5341.75658 5271.537888 3858.963662 5153.747078 4894.675751 5319.419251 3898.575352 5419.080231 5215.534228 4604.006235 8445.34505 5306.511332 4546.103889 5971.552434 4888.814477 5590.778288 4555.665958 4977.328338 4588.627068 5322.515731 5264.202974 5464.761416 3885.454739 5281.392601 4504.844039 5548.191164 5704.667938 8446.225001 4960.307201 5603.879949 4500.23022 5413.892239 4917.905753 4727.670073 4780.534073 3874.644452 4830.242921 6250.309404 5440.657072 4578.616919 5296.33459 6375.891249 5262.233978 5428.036528 5806.134908 5538.551667 4911.204444 7922.175104 4715.680711 4440.066673 5779.373877 6985.693491 6452.870527 5260.967499 5631.652865 5119.528028 Val 399278.3678 252422.818 353143.6974 382594.2529 440526.7721 343246.0089 249963.4167 318534.0099 304231.2601 310526.341 322791.5069 472048.3834 248893.6793 294094.5455 173378.1394 388877.9341 258664.6554 135623.3833 455560.4894 232763.713 349507.4572 387591.4431 194877.5142 298200.1175 247275.2697 528371.948 481145.6351 266642.1814 456381.8234 311042.0237 316325.4241 263514.7706 370767.3827 211892.9628 450418.2223 435089.499 360665.4918 265183.7373 320994.9565 502904.4283 337405.0344 404507.1426 333272.697 299478.1038 337577.9222 302287.1741 289532.2384 363896.255 295781.0511 361438.3874 386638.5075 362174.0539 331032.2868 726912.0012 397992.2604 364275.5529 625652.1264 290890.1185 589432.7217 354383.1578 380545.1864 371776.6088 574288.2936 333239.7151 314278.2339 365725.5677 390675.895 506559.229 400884.7322 386545.8312 441594.0729 Pro 1771852.354 1176831.854 1555245.42 1843056.038 3154287.882 1569456.086 1390975.188 1882675.859 1428542.544 1188629.601 1996828.248 2505002.39 949878.661 2380299.166 729601.099 1965848.31 1221926.589 1196162.169 2585825.105 1384183.926 1734664.621 2377296.134 1652942.95 2366464.191 1521923.62 2321429.6 1567002.184 1698676.658 3129188.841 1766147.275 1664495.384 1182445.828 1581610.605 694208.4331 1282008.974 2103586.003 1513090.295 1179896.136 2105199.472 1720198.287 1175028.199 2373522.229 2184301.694 2029055.364 1789945.426 889809.0174 1648118.188 1066391.72 1085467.035 1898425.211 842993.5097 1295369.674 3266188.624 2083099.25 1510155.779 1484469.622 1522582.469 1149887.584 1355659.213 1573354.496 1306322.455 1766962.738 3682256.128 1028628.765 1979832.961 1103586.115 2585043.865 2079469.938 2044811.223 1150569.64 1333722.677 Sar 130217.132 68069.26226 100084.6341 130935.5026 128298.3241 112702.9475 92120.0402 87158.91731 101645.6477 77007.35539 101911.627 140515.98 92320.85323 60395.11283 50321.75229 111698.3711 133575.3114 77293.77764 98509.21182 78491.6988 106641.975 135519.4623 97720.16058 106269.4094 70245.15033 187053.6183 103618.8039 80545.62345 164162.4835 91113.91214 84101.49789 106255.6952 65680.98184 86403.93356 104226.5918 132765.1308 99470.26557 65809.15255 96110.81624 100501.3481 69100.66091 171009.89 112390.6797 60731.914 148271.8284 73870.40829 115276.3616 88891.97106 116041.6671 108519.3275 61907.39276 85064.06633 168100.6593 145523.2155 74225.79118 120438.5897 116161.8256 86999.06678 125695.4333 137123.0964 130801.0191 103213.2808 148508.056 73916.05862 151397.3353 86829.65786 149772.4769 206944.6603 162802.4747 119391.3264 91079.72233 Creatine 67828.69414 25133.08785 64702.04141 32764.17645 51706.71209 83151.89185 44545.04926 34067.73279 41879.28936 72893.01153 76885.47277 67480.62786 62747.103 70839.23696 20875.54648 80274.79527 36897.67637 58840.91107 39818.16543 42013.8554 60196.84413 39861.46636 39517.14965 26317.67764 46976.7322 50765.59034 25513.32128 29215.95271 63432.44748 48905.93546 62048.0378 63352.95593 49424.27239 22205.55392 78438.49342 28055.67133 79196.42699 36660.06389 65703.68769 51347.05574 45968.69735 71946.77233 104658.3248 39495.5579 54640.52332 98224.43347 52156.29204 49324.71918 26160.90673 20251.99204 55685.48905 20154.59048 46105.64866 67980.43315 65306.4642 54372.84093 66561.29782 70686.66986 90922.99232 51594.49549 69177.14423 94400.89695 23798.63281 71259.17818 70379.30426 71764.46326 46859.34221 43732.23142 56339.13198 69752.54302 54357.8541 Ala 135647.9712 73641.27775 104042.7463 137054.1882 137531.5271 120468.541 98768.5757 87639.26798 106495.1672 80494.80089 109059.6938 150510.119 99766.76887 64136.66212 52419.89097 115900.8654 138352.2862 83577.90955 105202.5391 83169.62189 112513.1675 144291.8666 102405.7787 110500.8808 73835.83889 202569.5747 110382.4122 82866.53761 179582.0101 97446.48207 87306.42215 114962.4075 67418.37638 92940.49363 110007.1904 142360.4136 105451.4722 68346.21145 101440.881 109008.6449 74755.10039 178919.9331 121091.9623 65043.56509 155307.9781 76584.04321 120985.5126 91025.07375 120126.1042 115078.1881 65601.91156 89900.66464 173241.5449 159750.3424 80113.67573 128908.7316 129863.0577 92739.40324 138585.7571 145052.6626 141423.1551 114286.8316 157480.5456 77584.31409 156150.6598 90503.59956 159976.7484 213163.6131 175492.5318 126281.4897 92404.42417 Thr 6218.077494 5173.399965 7967.714941 6462.838137 7346.179855 6153.354312 4960.026747 7213.171894 5612.555913 6275.137626 7533.825246 9130.291801 4676.083004 7774.151875 4403.999531 6220.242834 5566.531789 5038.013836 7562.273241 6551.286652 5940.80529 5689.380888 5522.279079 5442.966776 5764.309721 12873.95401 7135.233266 7777.930413 8761.591851 9113.063635 7255.261774 7425.288216 7148.2224 4542.397206 8485.786203 7364.271977 8455.071436 5920.047705 7934.132205 6106.42012 8800.697623 6824.805552 10077.96907 6217.980753 8947.27852 7159.04515 5686.101246 7188.501269 5143.148847 7782.288518 7208.976116 5236.441364 14148.82578 8716.832187 5663.532282 9529.594004 8503.521157 9283.698307 6960.251614 7725.813979 7195.74429 6671.609463 7445.554518 6458.373409 6028.11296 7200.067538 8499.76575 8274.947263 8810.862716 7101.957194 6805.668346 Gly 13272.61882 7098.777613 10611.03714 8440.017338 8277.048161 9039.917248 8643.626822 11708.02134 6337.055133 7160.389756 13558.57946 6457.641811 5357.209269 8770.99801 6259.48795 7141.820517 8954.938066 6845.870516 7073.692104 8644.881333 9918.502576 6928.908237 9222.01474 8001.334741 14501.17398 7668.382018 6618.539088 6634.784066 8237.663676 8581.621966 7296.092943 15235.35651 9953.298278 8671.188267 8500.451292 6862.63634 10697.12986 8401.567467 6319.275834 8438.609639 12264.94891 8736.780944 10461.67088 13226.56574 12439.39363 6555.363683 10410.16808 6898.087651 6802.98808 6123.13282 5935.001237 6173.840918 10603.68674 5036.508819 7739.69662 12985.09537 6339.260325 11964.33851 8403.155982 6484.445614 12573.22189 5118.34358 15439.66779 6153.045487 8764.927547 7449.179681 6511.004481 11537.57155 7808.23349 9268.619708 7840.931979 Ser 10317.25933 7317.520927 9637.083525 7328.420921 10795.5206 7422.36162 7507.920328 10002.34817 7052.861609 6746.564739 9498.037121 7857.812944 6100.722181 10684.56682 14924.88884 8476.700582 8962.126472 6039.298178 12358.85621 9453.400653 6123.845025 7128.808743 7681.635964 7443.579658 7632.831248 9867.328072 6207.164118 9377.268929 8971.831957 12329.43269 9526.720173 11129.96531 9444.579104 7210.245355 7525.298342 6487.413225 9467.796025 7743.873342 7219.557109 9404.431673 10418.82358 11043.50572 9082.685517 9096.842987 7682.892705 8300.296304 6906.342039 6989.61475 6291.079273 6995.888513 8586.779328 8636.571464 11345.29636 7019.689666 7660.098164 12152.91326 8785.992178 9632.144898 9635.864619 9056.626645 9743.473296 5900.17275 12116.14967 7092.665378 7752.457164 10021.69796 9288.759001 10235.28667 7585.939854 9848.943115 7106.528212 Glu 22139.46423 25618.5776 17309.04294 17786.26319 30773.45888 22922.69017 13204.25399 29919.26809 24791.93112 38510.38883 22978.71765 45195.16523 15350.16299 13125.35587 19840.06604 19398.69125 14175.64795 17897.77159 24779.59878 43627.91123 41100.84155 29604.37856 21553.31972 18980.91496 19866.24894 28626.36372 17691.54202 14061.32686 13315.93755 15850.03265 25898.64481 18112.00062 32890.66347 17454.94561 21047.68656 26013.2342 20531.73295 13959.59338 64284.39392 29512.70167 25289.96162 54145.41936 37696.146 21756.48493 33764.09941 22212.81024 32571.59463 37230.97251 32722.29264 31146.39193 40100.02492 46316.42272 41480.19758 88181.49529 36687.14896 28811.32053 37363.51327 26665.75848 38257.79605 35098.90072 34672.56971 45907.62819 30736.31093 41243.17117 36436.4938 30628.64054 66750.48113 55369.88909 43586.78287 33970.00689 22010.52994 His 945258.6445 932546.877 1024688.056 805038.0335 1076745.864 942328.2389 1107755.536 836900.6645 684516.0132 988264.4794 954735.4882 1019220.406 740013.2854 882390.0834 594925.615 820196.1234 892948.2062 703287.3461 1075543.655 777369.1035 917153.1112 674722.8986 647328.0361 954780.2733 902773.1669 1058395.428 1042274.597 1093666.878 1070797.339 940261.6039 1054617.874 878818.9613 898306.4447 973021.8215 891494.8922 898445.0452 928199.0305 898389.3754 946549.2814 780276.3608 858395.2209 868768.1733 1129162.636 957993.2264 992304.2957 782330.904 874934.7115 849871.8522 928553.6242 909521.7249 961402.7678 874880.9234 1099876.332 1023279.318 889367.0221 956543.8693 906886.939 900814.0832 946531.8781 1061766.411 499773.3236 924107.8474 1135765.889 982019.1662 890980.4874 1060233.559 854417.9178 1066880.021 929815.5025 842439.7215 980209.79 Arg 369589.3717 396741.6502 565401.0172 334975.3954 354722.9558 475080.4985 366108.3602 412111.1289 315236.8915 565226.9941 224171.0771 258715.8114 299516.6642 388491.534 262763.2289 386309.5701 321971.273 278181.4817 309923.047 440964.0599 335341.9104 283972.2016 230952.3878 361179.7698 337815.8441 502832.18 384926.1115 263740.5498 433382.7839 372322.7937 281477.2032 375712.5231 350472.3766 331033.5321 303547.8312 224953.898 284032.4664 237779.1413 342066.0342 276679.5388 350892.8974 332755.5541 371199.0476 415627.4969 349716.6704 355401.1924 265529.7397 232839.7382 279806.8419 206781.4842 330953.7832 243500.6834 366816.1611 424369.1234 299384.0181 407477.0953 290659.9209 314289.2155 266123.9022 231649.1732 162877.0097 300920.3084 287939.0032 377585.3005 373309.6713 235260.2529 380372.1207 234003.7324 354077.442 419148.0083 270795.2098 Lys 1015138.505 1119388.635 1264202.88 1563214.633 1173787.025 1404672.174 1048570.164 1344576.96 1072403.588 1275159.086 1314975.183 1484323.106 1056900.087 933502.7351 789342.7409 1250654.258 1133596.267 1148909.481 1192555.661 1090779.174 1157132.705 1024711.46 716879.6781 1141303.389 1006056.617 1483392.211 1128963.448 1108413.319 1511303.22 1213091.967 990683.5313 1116390.19 1292042.509 1056831.87 1093323.218 1439497.396 1376652.878 1546297.886 1446693.162 998717.769 1251972.233 1397776.071 1421362.424 1220953.297 1227074.588 1337909.115 929768.6149 1357798.769 815630.4968 1381913.905 1379779.943 1291351.147 1518111.779 1558997.165 1281910.788 1451878.947 1382597.813 1437841.38 1269808.95 1293011.911 729833.993 1306075.798 1815060.958 1323787.973 1259826.49 1508494.877 1383389.05 1470594.009 1388415.409 1369628.282 1346904.252 Hyp 9669.601904 7784.512017 17856.52879 5381.039619 8787.255316 12670.59823 12608.24516 8356.127369 8202.790239 7635.65681 7925.791436 17495.07472 6635.724114 9004.022101 2729.157558 6921.392312 6665.303334 8732.669499 13624.65475 10712.71702 9462.345838 10401.65837 8872.32838 5040.780471 5924.204759 17807.12385 4741.845734 6152.127094 26657.75902 12181.52143 11785.43331 8222.609268 4881.077591 3688.149598 13912.98125 6530.133786 11312.35425 7499.96163 11214.20624 24208.20532 7068.314976 7316.053974 13052.76983 4575.570492 8933.636063 12624.18365 10868.46648 5430.976076 5100.541667 4629.362209 5371.546934 4139.848791 5548.657835 11521.08215 10263.98186 8706.924218 16425.56316 11801.39978 13043.20197 16132.2025 7523.695153 12727.04632 14960.53008 7261.936336 7865.482653 16093.5812 7043.025525 10035.55093 6975.485351 12818.38195 7760.096102 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Transition RT Phe 166.1 -> 120.1 3.507 Trp 205.1 -> 146.0 3.708 Nle 132.1 -> 86.1 3.81 Leu 132.1 -> 86.1 3.81 Ile 132.1 -> 86.1 4.098 Met 150.1 -> 56.1 4.38 Val 118.1 -> 72.1 4.968 Pro 116.1 -> 70.1 5.031 Sar 90.1 -> 44.0 5.476 Creatine 132.1 -> 44.0 5.557 Ala 90.1 -> 44.1 5.625 Thr 120.1 -> 56.2 5.714 Gly 76.0 -> 30.1 6.032 Ser 106.0 -> 60.1 6.214 Glu 148.1 -> 84.1 7.037 His 156.1 -> 110.0 7.439 Arg 175.1 -> 70.1 8.271 Lys 147.1 -> 84.0 8.712 Hyp 132.1 -> 86.1 5.6535 METABOLITES_END #END