#METABOLOMICS WORKBENCH douglas_walker_20180822_151739_mwtab.txt DATATRACK_ID:1482 STUDY_ID:ST001048 ANALYSIS_ID:AN001717 PROJECT_ID:PR000702 VERSION 1 CREATED_ON September 11, 2018, 1:16 pm #PROJECT PR:PROJECT_TITLE School Inner-City Asthma Intervention Study PR:PROJECT_SUMMARY SICAS 1: Allergic asthma is the most common chronic disease of childhood in the PR:PROJECT_SUMMARY United States. Asthma is also the number one cause of school absences in PR:PROJECT_SUMMARY America. The role of indoor allergen exposure in homes and asthma development PR:PROJECT_SUMMARY and morbidity has been extensively studied. Because children spend a significant PR:PROJECT_SUMMARY amount of time in school, the school classroom environment may be as significant PR:PROJECT_SUMMARY a source of allergen exposure and consequent asthma morbidity as allergen PR:PROJECT_SUMMARY exposure in the home. However, little is known about the role of allergen PR:PROJECT_SUMMARY exposure in schools and asthma morbidity. We hypothesize that exposure to common PR:PROJECT_SUMMARY indoor allergens in the classroom will increase the risk of asthma morbidity in PR:PROJECT_SUMMARY inner-city children with asthma, even after controlling for home allergen PR:PROJECT_SUMMARY exposures. In a longitudinal study of 300 elementary school-aged children with PR:PROJECT_SUMMARY asthma from multiple classrooms in close to 40 inner-city schools, we will PR:PROJECT_SUMMARY examine the following specific aims: 1) to test whether elevated levels of PR:PROJECT_SUMMARY allergens in the classroom increase the risk of asthma morbidity, even after PR:PROJECT_SUMMARY controlling for allergen exposure in the home; and 2) to test whether the risk PR:PROJECT_SUMMARY of increased asthma morbidity in relation to elevated classroom levels of a PR:PROJECT_SUMMARY specific allergen will be highest for those specifically sensitized to that PR:PROJECT_SUMMARY allergen. An understanding of exposure risk factors specific to the school PR:PROJECT_SUMMARY classroom is critical, because the school classroom environment could PR:PROJECT_SUMMARY potentially be considered as an effective target for prevention of inner-city PR:PROJECT_SUMMARY asthma morbidity by reducing exposures to many symptomatic children through PR:PROJECT_SUMMARY school- based interventions. While the potential importance of the classroom PR:PROJECT_SUMMARY environment to the health of asthmatic children has been recognized nationally, PR:PROJECT_SUMMARY study of this area has lacking. This unique application will build on PR:PROJECT_SUMMARY significant collaborations between the Channing Laboratory at the Brigham and PR:PROJECT_SUMMARY Women's Hospital, Children's Hospital Boston, the Harvard School of Public PR:PROJECT_SUMMARY Health, the University of Massachusetts Amherst, and the Boston Public School PR:PROJECT_SUMMARY System. Our multidisciplinary research group has significant expertise in asthma PR:PROJECT_SUMMARY epidemiology and environmental epidemiology (Drs. Phipatanakul and Gold), PR:PROJECT_SUMMARY environmental assessment (Drs. Phipatanakul, Gold, Muilenberg, and Rogers), and PR:PROJECT_SUMMARY statistics (Drs. Ryan, Hoffman, and Subramanian). In addition to its public PR:PROJECT_SUMMARY health relevance, this proposal will recruit a unique school pediatric cohort PR:PROJECT_SUMMARY that will facilitate future hypothesis testing. PUBLIC HEALTH RELEVANCE: Asthma PR:PROJECT_SUMMARY is a disease that affects more than 12% of Americans under the age of 18 for PR:PROJECT_SUMMARY over 14 million missed school days per year, and is the number one cause of PR:PROJECT_SUMMARY school absences in America. Elementary school children spend 6 to 10 hours a day PR:PROJECT_SUMMARY in school, and most of that time is spent in one classroom. The goals of this PR:PROJECT_SUMMARY project are to provide an understanding of exposure risk factors specific to the PR:PROJECT_SUMMARY classroom. This is critical, because the classroom environment could potentially PR:PROJECT_SUMMARY be considered as an effective target for prevention of inner-city asthma PR:PROJECT_SUMMARY morbidity by reducing exposures to many symptomatic children through an PR:PROJECT_SUMMARY intervention in the school classrooms.; SICAS 2: Asthma is the most common PR:PROJECT_SUMMARY chronic disease of childhood in the United States, causes significant morbidity, PR:PROJECT_SUMMARY particularly in the inner-city, and accounts for billions of dollars in health PR:PROJECT_SUMMARY care utilization, despite aggressive measures to identify remediable causes. PR:PROJECT_SUMMARY Home environments are established sources of exposure that exacerbate symptoms PR:PROJECT_SUMMARY and home-based interventions are proven effective. Prior to the inception of the PR:PROJECT_SUMMARY School Inner-City Asthma Study (SICAS-1), no American study had comprehensively PR:PROJECT_SUMMARY evaluated the relationship between urban exposures in school, classroom, and PR:PROJECT_SUMMARY home environments and asthma morbidity. Nearly all elementary school children PR:PROJECT_SUMMARY spend 6 to 10 hours a day in school, and most of that time is spent in one PR:PROJECT_SUMMARY classroom. From SICAS-1, we learned that student classroom-specific mouse PR:PROJECT_SUMMARY allergen, mold, and particulate pollutant exposure is associated with worsening PR:PROJECT_SUMMARY symptoms. We also demonstrated our ability to reduce these exposures in a busy, PR:PROJECT_SUMMARY school setting. Our proposal builds upon our established, successful PR:PROJECT_SUMMARY school-based infrastructure to determine whether a school/classroom intervention PR:PROJECT_SUMMARY will efficiently and effectively improve asthma morbidity by reducing these PR:PROJECT_SUMMARY exposures. Our goal is to determine the efficacy of school/classroom based PR:PROJECT_SUMMARY environmental intervention in reducing asthma morbidity in urban schoolchildren. PR:PROJECT_SUMMARY Our central hypothesis is that reducing classroom/school exposure to mouse PR:PROJECT_SUMMARY allergen, mold, and particulate pollutants will decrease asthma morbidity in PR:PROJECT_SUMMARY students with asthma. We plan to test this hypothesis in an intervention study PR:PROJECT_SUMMARY of 300 elementary students with asthma from multiple classrooms in 40 Boston PR:PROJECT_SUMMARY inner-city elementary schools. Our clinical trial aims are to determine the PR:PROJECT_SUMMARY effectiveness of a school/classroom based environmental intervention (school PR:PROJECT_SUMMARY integrated pest management and classroom air purifying filter units within these PR:PROJECT_SUMMARY schools) to reduce asthma morbidity.This study is an unprecedented, high impact PR:PROJECT_SUMMARY opportunity to test whether we can efficiently benefit a community of children PR:PROJECT_SUMMARY in the school environment as opposed to individuals in single homes. It also PR:PROJECT_SUMMARY adds a novel mechanistic application on health outcomes. It efficiently tackles PR:PROJECT_SUMMARY a critical public health problem that affects a growing proportion of PR:PROJECT_SUMMARY disadvantaged, urban U.S. children. PR:INSTITUTE Boston Children's Hospital, Harvard Medical School PR:LABORATORY Dr. Wanda Phipatanakul Laboratory PR:LAST_NAME Phipatanakul PR:FIRST_NAME Wanda PR:ADDRESS 300 Longwood Avenue, Boston, MA 02155 PR:EMAIL wanda.phipatanakul@childrens.harvard.edu PR:PHONE 617-970-1050 PR:FUNDING_SOURCE NIH/NIAID, R01 AI 073964 (SICAS 1) U01 AI 110397 (SICAS 2) PR:CONTRIBUTORS Wanda Phipatanakul, Marissa Hauptman, Robert Wright, Lauren Petrick, Douglas PR:CONTRIBUTORS Walker, Manish Arora #STUDY ST:STUDY_TITLE Pediatric Inner-City Environmental Exposures at School and Home and Asthma Study ST:STUDY_TYPE CHEAR Study ST:STUDY_SUMMARY SICAS 1 and SICAS 2 have extraordinary opportunity to evaluate the role of diet, ST:STUDY_SUMMARY environmental exposures and asthma in the context of school and home specific ST:STUDY_SUMMARY exposures and capitalize on all the data we are already collecting. Asthma ST:STUDY_SUMMARY affects 25 million Americans, particularly urban minority children. Children ST:STUDY_SUMMARY spend nearly all day in school, yet little is known about the role of a ST:STUDY_SUMMARY child’s exposure to widely disseminated industrial chemicals on asthma ST:STUDY_SUMMARY morbidity. Early animal models and population studies have begun to identify an ST:STUDY_SUMMARY association between phenolic chemical exposure and asthma development through ST:STUDY_SUMMARY proposed increased regulation of an individual’s allergic immune response. ST:STUDY_SUMMARY This study, nested within a school-based environmental intervention trial, ST:STUDY_SUMMARY (School Inner-City Asthma Intervention Study, SICAS2) , will enable urinary ST:STUDY_SUMMARY biomarker analyses during a school-based academic year-long environmental ST:STUDY_SUMMARY intervention trial to analyze the source and impact of exposures on urinary ST:STUDY_SUMMARY environmental exposure biomarker levels as well as the relationship between ST:STUDY_SUMMARY these biomarkers levels and asthma morbidity. We are poised to leverage the ST:STUDY_SUMMARY clinical and exposure data being collected in the clinical trial and generate ST:STUDY_SUMMARY cross-sectional urinary phenol biomarker data (at baseline) within the resources ST:STUDY_SUMMARY of CHEAR. If successful, our study will assess the impact of exposures on these ST:STUDY_SUMMARY biomarker levels and the impact that these exposures have on asthma morbidity, ST:STUDY_SUMMARY controlling comprehensively for other personal, home, and school environmental ST:STUDY_SUMMARY factors associated with asthma outcomes. We hypothesize that exposure to ST:STUDY_SUMMARY environmental exposures (e.g. phenols, phthalates, environmental tobacco smoke) ST:STUDY_SUMMARY in urban school children and higher urinary biomarkers will preliminarily be ST:STUDY_SUMMARY associated with higher asthma morbidity. Specific aims are: Aim 1. To determine ST:STUDY_SUMMARY the source of exposure to environmental exposures (e.g. phenols, phthalates, ST:STUDY_SUMMARY environmental tobacco smoke) in inner-city school children as assessed by ST:STUDY_SUMMARY questionnaire, product use assessment and comprehensive school and home ST:STUDY_SUMMARY environmental assessment of children with physician-diagnosed asthma. Aim 2. To ST:STUDY_SUMMARY determine whether urinary phenol/phathalate/cotinine biomarkers are associated ST:STUDY_SUMMARY with asthma control (e.g. asthma symptoms, such as asthma-related symptom days ST:STUDY_SUMMARY (primary outcome), and other phenotypes of asthma/allergic symptoms and ST:STUDY_SUMMARY inflammation such as allergic sensitization, health care utilization and ST:STUDY_SUMMARY pulmonary lung function ST:INSTITUTE Icahn School of Medicine at Mount Sinai ST:DEPARTMENT Department of Environmental Medicine and Public Health ST:LABORATORY Mount Sinai CHEAR Untargeted Laboratory Hub ST:LAST_NAME Walker ST:FIRST_NAME Douglas ST:ADDRESS Atran Building RM AB3-39, 1428 Madison Ave ST:EMAIL douglas.walker@mssm.edu ST:PHONE 212-241-4392 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b1_014 Analysis type:Matrix Blank Sample_Run_Order=1; 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RPN_Filename=GD_062_18S005UR0035A02_RPN_B1; ZHP_Filename=GD_063_18S005UR0035D02_ZHP_DB1; Batch=1; Batch_Run_Order=62; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWE6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=50; RPN_Filename=GD_063_18S005UR0036A02_RPN_B1; ZHP_Filename=GD_064_18S005UR0036D02_ZHP_DB1; Batch=1; Batch_Run_Order=63; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV86-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=51; RPN_Filename=GD_064_18S005UR0037A02_RPN_B1; ZHP_Filename=GD_065_18S005UR0037D02_ZHP_DB1; Batch=1; Batch_Run_Order=64; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTA8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=52; RPN_Filename=GD_065_18S005UR0038A02_RPN_B1; ZHP_Filename=GD_066_18S005UR0038D02_ZHP_DB1; Batch=1; Batch_Run_Order=65; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUQ2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=53; RPN_Filename=GD_066_18S005UR0039A02_RPN_B1; ZHP_Filename=GD_067_18S005UR0039D02_ZHP_DB1; Batch=1; Batch_Run_Order=66; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTN9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=54; RPN_Filename=GD_067_18S005UR0040A02_RPN_B1; ZHP_Filename=GD_068_18S005UR0040D02_ZHP_DB1; Batch=1; Batch_Run_Order=67; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b1_068 Analysis type:CHEAR Pooled Urine Sample_Run_Order=55; RPN_Filename=GD_068_UT4_RPN_B1; ZHP_Filename=GD_069_UTD1_ZHP_DB1; Batch=1; Batch_Run_Order=68; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b1_069 Analysis type:Study Pooled QC Sample_Run_Order=56; RPN_Filename=GD_069_LQC31_RPN_B1; ZHP_Filename=GD_070_LQCD6_ZHP_DB1; Batch=1; Batch_Run_Order=69; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS97-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=57; RPN_Filename=GD_070_18S005UR0041A02_RPN_B1; ZHP_Filename=GD_071_18S005UR0041D02_ZHP_DB1; Batch=1; Batch_Run_Order=70; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV60-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=58; RPN_Filename=GD_071_18S005UR0042A02_RPN_B1; ZHP_Filename=GD_072_18S005UR0042D02_ZHP_DB1; Batch=1; Batch_Run_Order=71; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUL3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=59; RPN_Filename=GD_072_18S005UR0043A02_RPN_B1; ZHP_Filename=GD_073_18S005UR0043D02_ZHP_DB1; Batch=1; Batch_Run_Order=72; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSS9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=60; RPN_Filename=GD_073_18S005UR0044A02_RPN_B1; ZHP_Filename=GD_074_18S005UR0044D02_ZHP_DB1; Batch=1; Batch_Run_Order=73; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSJ9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=61; RPN_Filename=GD_074_18S005UR0045A02_RPN_B1; ZHP_Filename=GD_075_18S005UR0045D02_ZHP_DB1; Batch=1; Batch_Run_Order=74; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS22-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=62; RPN_Filename=GD_075_18S005UR0046A02_RPN_B1; ZHP_Filename=GD_076_18S005UR0046D02_ZHP_DB1; Batch=1; Batch_Run_Order=75; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS14-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=63; RPN_Filename=GD_076_18S005UR0047A02_RPN_B1; ZHP_Filename=GD_077_18S005UR0047D02_ZHP_DB1; Batch=1; Batch_Run_Order=76; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTX7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=64; RPN_Filename=GD_077_18S005UR0048A02_RPN_B1; ZHP_Filename=GD_078_18S005UR0048D02_ZHP_DB1; Batch=1; Batch_Run_Order=77; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV29-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=65; RPN_Filename=GD_078_18S005UR0049A02_RPN_B1; ZHP_Filename=GD_079_18S005UR0049D02_ZHP_DB1; Batch=1; Batch_Run_Order=78; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS55-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=66; RPN_Filename=GD_079_18S005UR0050A02_RPN_B1; ZHP_Filename=GD_080_18S005UR0050D02_ZHP_DB1; Batch=1; Batch_Run_Order=79; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b1_080 Analysis type:Study Pooled QC Sample_Run_Order=67; RPN_Filename=GD_080_LQC32_RPN_B1; ZHP_Filename=GD_081_LQCD7_ZHP_DB1; Batch=1; Batch_Run_Order=80; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVC2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=68; RPN_Filename=GD_081_18S005UR0051A02_RPN_B1; ZHP_Filename=GD_082_18S005UR0051D02_ZHP_DB1; Batch=1; Batch_Run_Order=81; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRU6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=69; RPN_Filename=GD_082_18S005UR0052A02_RPN_B1; ZHP_Filename=GD_083_18S005UR0052D02_ZHP_DB1; Batch=1; Batch_Run_Order=82; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FW44-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=70; RPN_Filename=GD_083_18S005UR0053A02_RPN_B1; ZHP_Filename=GD_084_18S005UR0053D02_ZHP_DB1; Batch=1; Batch_Run_Order=83; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWN6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=71; RPN_Filename=GD_084_18S005UR0054A02_RPN_B1; ZHP_Filename=GD_085_18S005UR0054D02_ZHP_DB1; Batch=1; Batch_Run_Order=84; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRW2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=72; RPN_Filename=GD_085_18S005UR0055A02_RPN_B1; ZHP_Filename=GD_086_18S005UR0055D02_ZHP_DB1; Batch=1; Batch_Run_Order=85; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUR0-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=73; RPN_Filename=GD_086_18S005UR0056A02_RPN_B1; ZHP_Filename=GD_087_18S005UR0056D02_ZHP_DB1; Batch=1; Batch_Run_Order=86; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSC5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=74; RPN_Filename=GD_087_18S005UR0057A02_RPN_B1; ZHP_Filename=GD_088_18S005UR0057D02_ZHP_DB1; Batch=1; Batch_Run_Order=87; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWH0-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=75; RPN_Filename=GD_088_18S005UR0058A02_RPN_B1; ZHP_Filename=GD_089_18S005UR0058D02_ZHP_DB1; Batch=1; Batch_Run_Order=88; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSG6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=76; RPN_Filename=GD_089_18S005UR0059A02_RPN_B1; ZHP_Filename=GD_090_18S005UR0059D02_ZHP_DB1; Batch=1; Batch_Run_Order=89; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTT6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=77; RPN_Filename=GD_090_18S005UR0060A02_RPN_B1; ZHP_Filename=GD_091_18S005UR0060D02_ZHP_DB1; Batch=1; Batch_Run_Order=90; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b1_091 Analysis type:CHEAR Pooled Urine Sample_Run_Order=78; RPN_Filename=GD_091_UT4_RPN_B1; ZHP_Filename=GD_092_UTD1_ZHP_DB1; Batch=1; Batch_Run_Order=91; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b1_092 Analysis type:Study Pooled QC Sample_Run_Order=79; RPN_Filename=GD_092_LQC33_RPN_B1; ZHP_Filename=GD_093_LQCD8_ZHP_DB1; Batch=1; Batch_Run_Order=92; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTL4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=80; RPN_Filename=GD_093_18S005UR0061A02_RPN_B1; ZHP_Filename=GD_094_18S005UR0061D02_ZHP_DB1; Batch=1; Batch_Run_Order=93; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWL1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=81; RPN_Filename=GD_094_18S005UR0062A02_RPN_B1; ZHP_Filename=GD_095_18S005UR0062D02_ZHP_DB1; Batch=1; Batch_Run_Order=94; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSX8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=82; RPN_Filename=GD_095_18S005UR0063A02_RPN_B1; ZHP_Filename=GD_096_18S005UR0063D02_ZHP_DB1; Batch=1; Batch_Run_Order=95; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FST7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=83; RPN_Filename=GD_096_18S005UR0064A02_RPN_B1; ZHP_Filename=GD_097_18S005UR0064D02_ZHP_DB1; Batch=1; Batch_Run_Order=96; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTK6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=84; RPN_Filename=GD_097_18S005UR0065A02_RPN_B1; ZHP_Filename=GD_098_18S005UR0065D02_ZHP_DB1; Batch=1; Batch_Run_Order=97; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b1_098 Analysis type:CHEAR Pooled Urine Sample_Run_Order=85; RPN_Filename=GD_098_UT4_RPN_B1; ZHP_Filename=GD_099_UTD1_ZHP_DB1; Batch=1; Batch_Run_Order=98; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b1_099 Analysis type:Study Pooled QC Sample_Run_Order=86; RPN_Filename=GD_099_LQC33_RPN_B1; ZHP_Filename=GD_100_LQCD8_ZHP_DB1; Batch=1; Batch_Run_Order=99; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b1_106 Analysis type:Matrix Blank Sample_Run_Order=87; RPN_Filename=GD_106_matrix4_RPN_B1; ZHP_Filename=GD_107_matrix1_ZHP_DB1; Batch=1; Batch_Run_Order=106; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b1_107 Analysis type:Matrix Blank Sample_Run_Order=88; RPN_Filename=GD_107_matrix4_RPN_B1; ZHP_Filename=GD_108_matrix1_ZHP_DB1; Batch=1; Batch_Run_Order=107; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b1_108 Analysis type:Matrix Blank Sample_Run_Order=89; RPN_Filename=GD_108_matrix4_RPN_B1; ZHP_Filename=GD_109_matrix1_ZHP_DB1; Batch=1; Batch_Run_Order=108; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b2_014 Analysis type:Matrix Blank Sample_Run_Order=90; RPN_Filename=GD_014_matrix5_RPN_B2; ZHP_Filename=GD_014_matrix2_ZHP_DB2; Batch=2; Batch_Run_Order=14; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b2_015 Analysis type:Matrix Blank Sample_Run_Order=91; RPN_Filename=GD_015_matrix5_RPN_B2; ZHP_Filename=GD_015_matrix2_ZHP_DB2; Batch=2; Batch_Run_Order=15; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b2_016 Analysis type:Matrix Blank Sample_Run_Order=92; RPN_Filename=GD_016_matrix5_RPN_B2; ZHP_Filename=GD_016_matrix2_ZHP_DB2; Batch=2; Batch_Run_Order=16; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - NIST_SRM_3672_b2_017 Analysis type:NIST Smoker's Urine Sample_Run_Order=93; RPN_Filename=GD_017_NISTsmoker5_RPN_B2; ZHP_Filename=GD_017_NIST3672D2_ZHP_DB2; Batch=2; Batch_Run_Order=17; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - NIST_SRM_3672_b2_018 Analysis type:NIST Smoker's Urine Sample_Run_Order=94; RPN_Filename=GD_018_NISTsmoker5_RPN_B2; ZHP_Filename=GD_018_NIST3672D2_ZHP_DB2; Batch=2; Batch_Run_Order=18; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - NIST_SRM_3672_b2_019 Analysis type:NIST Smoker's Urine Sample_Run_Order=95; RPN_Filename=GD_019_NISTsmoker5_RPN_B2; ZHP_Filename=GD_019_NIST3672D2_ZHP_DB2; Batch=2; Batch_Run_Order=19; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b2_020 Analysis type:CHEAR Pooled Urine Sample_Run_Order=96; RPN_Filename=GD_020_UT5_RPN_B2; ZHP_Filename=GD_020_UTD2_ZHP_DB2; Batch=2; Batch_Run_Order=20; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b2_021 Analysis type:CHEAR Pooled Urine Sample_Run_Order=97; RPN_Filename=GD_021_UT5_RPN_B2; ZHP_Filename=GD_021_UTD2_ZHP_DB2; Batch=2; Batch_Run_Order=21; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_022 Analysis type:Study Pooled QC Sample_Run_Order=98; RPN_Filename=GD_022_LQC35_RPN_B2; ZHP_Filename=GD_023_LQCD10_ZHP_DB2; Batch=2; Batch_Run_Order=22; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_023 Analysis type:Study Pooled QC Sample_Run_Order=99; RPN_Filename=GD_023_LQC35_RPN_B2; ZHP_Filename=GD_024_LQCD10_ZHP_DB2; Batch=2; Batch_Run_Order=23; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS71-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=100; RPN_Filename=GD_024_18S005UR0066A02_RPN_B2; ZHP_Filename=GD_025_18S005UR0066D02_ZHP_DB2; Batch=2; Batch_Run_Order=24; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVV0-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=101; RPN_Filename=GD_025_18S005UR0067A02_RPN_B2; ZHP_Filename=GD_026_18S005UR0067D02_ZHP_DB2; Batch=2; Batch_Run_Order=25; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU95-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=102; RPN_Filename=GD_026_18S005UR0068A02_RPN_B2; ZHP_Filename=GD_027_18S005UR0068D02_ZHP_DB2; Batch=2; Batch_Run_Order=26; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT13-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=103; RPN_Filename=GD_027_18S005UR0069A02_RPN_B2; ZHP_Filename=GD_028_18S005UR0069D02_ZHP_DB2; Batch=2; Batch_Run_Order=27; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV11-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=104; RPN_Filename=GD_028_18S005UR0070A02_RPN_B2; ZHP_Filename=GD_029_18S005UR0070D02_ZHP_DB2; Batch=2; Batch_Run_Order=28; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUC3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=105; RPN_Filename=GD_029_18S005UR0071A02_RPN_B2; ZHP_Filename=GD_030_18S005UR0071D02_ZHP_DB2; Batch=2; Batch_Run_Order=29; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUG4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=106; RPN_Filename=GD_030_18S005UR0072A02_RPN_B2; ZHP_Filename=GD_031_18S005UR0072D02_ZHP_DB2; Batch=2; Batch_Run_Order=30; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTD1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=107; RPN_Filename=GD_031_18S005UR0073A02_RPN_B2; ZHP_Filename=GD_032_18S005UR0073D02_ZHP_DB2; Batch=2; Batch_Run_Order=31; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRH5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=108; RPN_Filename=GD_032_18S005UR0074A02_RPN_B2; ZHP_Filename=GD_033_18S005UR0074D02_ZHP_DB2; Batch=2; Batch_Run_Order=32; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU87-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=109; RPN_Filename=GD_033_18S005UR0075A02_RPN_B2; ZHP_Filename=GD_034_18S005UR0075D02_ZHP_DB2; Batch=2; Batch_Run_Order=33; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_034 Analysis type:Study Pooled QC Sample_Run_Order=110; RPN_Filename=GD_034_LQC36_RPN_B2; ZHP_Filename=GD_035_LQCD11_ZHP_DB2; Batch=2; Batch_Run_Order=34; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT70-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=111; RPN_Filename=GD_035_18S005UR0076A02_RPN_B2; ZHP_Filename=GD_036_18S005UR0076D02_ZHP_DB2; Batch=2; Batch_Run_Order=35; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVN7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=112; RPN_Filename=GD_036_18S005UR0077A02_RPN_B2; ZHP_Filename=GD_037_18S005UR0077D02_ZHP_DB2; Batch=2; Batch_Run_Order=36; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV03-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=113; RPN_Filename=GD_037_18S005UR0078A02_RPN_B2; ZHP_Filename=GD_038_18S005UR0078D02_ZHP_DB2; Batch=2; Batch_Run_Order=37; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVR9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=114; RPN_Filename=GD_038_18S005UR0079A02_RPN_B2; ZHP_Filename=GD_039_18S005UR0079D02_ZHP_DB2; Batch=2; Batch_Run_Order=38; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU12-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=115; RPN_Filename=GD_039_18S005UR0080A02_RPN_B2; ZHP_Filename=GD_040_18S005UR0080D02_ZHP_DB2; Batch=2; Batch_Run_Order=39; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTQ3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=116; RPN_Filename=GD_040_18S005UR0081A02_RPN_B2; ZHP_Filename=GD_041_18S005UR0081D02_ZHP_DB2; Batch=2; Batch_Run_Order=40; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT62-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=117; RPN_Filename=GD_041_18S005UR0082A02_RPN_B2; ZHP_Filename=GD_042_18S005UR0082D02_ZHP_DB2; Batch=2; Batch_Run_Order=41; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS89-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=118; RPN_Filename=GD_042_18S005UR0083A02_RPN_B2; ZHP_Filename=GD_043_18S005UR0083D02_ZHP_DB2; Batch=2; Batch_Run_Order=42; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS06-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=119; RPN_Filename=GD_043_18S005UR0084A02_RPN_B2; ZHP_Filename=GD_044_18S005UR0084D02_ZHP_DB2; Batch=2; Batch_Run_Order=43; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT05-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=120; RPN_Filename=GD_044_18S005UR0085A02_RPN_B2; ZHP_Filename=GD_045_18S005UR0085D02_ZHP_DB2; Batch=2; Batch_Run_Order=44; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b2_045 Analysis type:CHEAR Pooled Urine Sample_Run_Order=121; RPN_Filename=GD_045_UT5_RPN_B2; ZHP_Filename=GD_046_UTD2_ZHP_DB2; Batch=2; Batch_Run_Order=45; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_046 Analysis type:Study Pooled QC Sample_Run_Order=122; RPN_Filename=GD_046_LQC37_RPN_B2; ZHP_Filename=GD_047_LQCD12_ZHP_DB2; Batch=2; Batch_Run_Order=46; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWW7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=123; RPN_Filename=GD_047_18S005UR0086A02_RPN_B2; ZHP_Filename=GD_048_18S005UR0086D02_ZHP_DB2; Batch=2; Batch_Run_Order=47; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV45-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=124; RPN_Filename=GD_048_18S005UR0087A02_RPN_B2; ZHP_Filename=GD_049_18S005UR0087D02_ZHP_DB2; Batch=2; Batch_Run_Order=48; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVM0-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=125; RPN_Filename=GD_049_18S005UR0088A02_RPN_B2; ZHP_Filename=GD_050_18S005UR0088D02_ZHP_DB2; Batch=2; Batch_Run_Order=49; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUY4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=126; RPN_Filename=GD_050_18S005UR0089A02_RPN_B2; ZHP_Filename=GD_051_18S005UR0089D02_ZHP_DB2; Batch=2; Batch_Run_Order=50; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT96-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=127; RPN_Filename=GD_051_18S005UR0090A02_RPN_B2; ZHP_Filename=GD_052_18S005UR0090D02_ZHP_DB2; Batch=2; Batch_Run_Order=51; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTC4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=128; RPN_Filename=GD_052_18S005UR0091A02_RPN_B2; ZHP_Filename=GD_053_18S005UR0091D02_ZHP_DB2; Batch=2; Batch_Run_Order=52; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUB5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=129; RPN_Filename=GD_053_18S005UR0092A02_RPN_B2; ZHP_Filename=GD_054_18S005UR0092D02_ZHP_DB2; Batch=2; Batch_Run_Order=53; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU61-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=130; RPN_Filename=GD_054_18S005UR0093A02_RPN_B2; ZHP_Filename=GD_055_18S005UR0093D02_ZHP_DB2; Batch=2; Batch_Run_Order=54; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRP7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=131; RPN_Filename=GD_055_18S005UR0094A02_RPN_B2; ZHP_Filename=GD_056_18S005UR0094D02_ZHP_DB2; Batch=2; Batch_Run_Order=55; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUX6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=132; RPN_Filename=GD_056_18S005UR0095A02_RPN_B2; ZHP_Filename=GD_057_18S005UR0095D02_ZHP_DB2; Batch=2; Batch_Run_Order=56; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_057 Analysis type:Study Pooled QC Sample_Run_Order=133; RPN_Filename=GD_057_LQC38_RPN_B2; ZHP_Filename=GD_058_LQCD13_ZHP_DB2; Batch=2; Batch_Run_Order=57; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTM2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=134; RPN_Filename=GD_058_18S005UR0096A02_RPN_B2; ZHP_Filename=GD_059_18S005UR0096D02_ZHP_DB2; Batch=2; Batch_Run_Order=58; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU79-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=135; RPN_Filename=GD_059_18S005UR0097A02_RPN_B2; ZHP_Filename=GD_060_18S005UR0097D02_ZHP_DB2; Batch=2; Batch_Run_Order=59; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTU4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=136; RPN_Filename=GD_060_18S005UR0098A02_RPN_B2; ZHP_Filename=GD_061_18S005UR0098D02_ZHP_DB2; Batch=2; Batch_Run_Order=60; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVB4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=137; RPN_Filename=GD_061_18S005UR0099A02_RPN_B2; ZHP_Filename=GD_062_18S005UR0099D02_ZHP_DB2; Batch=2; Batch_Run_Order=61; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUM1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=138; RPN_Filename=GD_062_18S005UR0100A02_RPN_B2; ZHP_Filename=GD_063_18S005UR0100D02_ZHP_DB2; Batch=2; Batch_Run_Order=62; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVH1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=139; RPN_Filename=GD_063_18S005UR0101A02_RPN_B2; ZHP_Filename=GD_064_18S005UR0101D02_ZHP_DB2; Batch=2; Batch_Run_Order=63; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTW0-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=140; RPN_Filename=GD_064_18S005UR0102A02_RPN_B2; ZHP_Filename=GD_065_18S005UR0102D02_ZHP_DB2; Batch=2; Batch_Run_Order=64; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUE8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=141; RPN_Filename=GD_065_18S005UR0103A02_RPN_B2; ZHP_Filename=GD_066_18S005UR0103D02_ZHP_DB2; Batch=2; Batch_Run_Order=65; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV78-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=142; RPN_Filename=GD_066_18S005UR0104A02_RPN_B2; ZHP_Filename=GD_067_18S005UR0104D02_ZHP_DB2; Batch=2; Batch_Run_Order=66; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRQ5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=143; RPN_Filename=GD_067_18S005UR0105A02_RPN_B2; ZHP_Filename=GD_068_18S005UR0105D02_ZHP_DB2; Batch=2; Batch_Run_Order=67; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b2_068 Analysis type:CHEAR Pooled Urine Sample_Run_Order=144; RPN_Filename=GD_068_UT5_RPN_B2; ZHP_Filename=GD_069_UTD2_ZHP_DB2; Batch=2; Batch_Run_Order=68; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_069 Analysis type:Study Pooled QC Sample_Run_Order=145; RPN_Filename=GD_069_LQC39_RPN_B2; ZHP_Filename=GD_070_LQCD14_ZHP_DB2; Batch=2; Batch_Run_Order=69; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVW8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=146; RPN_Filename=GD_070_18S005UR0106A02_RPN_B2; ZHP_Filename=GD_071_18S005UR0106D02_ZHP_DB2; Batch=2; Batch_Run_Order=70; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVP3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=147; RPN_Filename=GD_071_18S005UR0107A02_RPN_B2; ZHP_Filename=GD_072_18S005UR0107D02_ZHP_DB2; Batch=2; Batch_Run_Order=71; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUF6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=148; RPN_Filename=GD_072_18S005UR0108A02_RPN_B2; ZHP_Filename=GD_073_18S005UR0108D02_ZHP_DB2; Batch=2; Batch_Run_Order=72; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRE1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=149; RPN_Filename=GD_073_18S005UR0109A02_RPN_B2; ZHP_Filename=GD_074_18S005UR0109D02_ZHP_DB2; Batch=2; Batch_Run_Order=73; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWB3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=150; RPN_Filename=GD_074_18S005UR0110A02_RPN_B2; ZHP_Filename=GD_075_18S005UR0110D02_ZHP_DB2; Batch=2; Batch_Run_Order=74; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSV3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=151; RPN_Filename=GD_075_18S005UR0111A02_RPN_B2; ZHP_Filename=GD_076_18S005UR0111D02_ZHP_DB2; Batch=2; Batch_Run_Order=75; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FS63-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=152; RPN_Filename=GD_076_18S005UR0112A02_RPN_B2; ZHP_Filename=GD_077_18S005UR0112D02_ZHP_DB2; Batch=2; Batch_Run_Order=76; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRL6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=153; RPN_Filename=GD_077_18S005UR0113A02_RPN_B2; ZHP_Filename=GD_078_18S005UR0113D02_ZHP_DB2; Batch=2; Batch_Run_Order=77; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVY3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=154; RPN_Filename=GD_078_18S005UR0114A02_RPN_B2; ZHP_Filename=GD_079_18S005UR0114D02_ZHP_DB2; Batch=2; Batch_Run_Order=78; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSQ4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=155; RPN_Filename=GD_079_18S005UR0115A02_RPN_B2; ZHP_Filename=GD_080_18S005UR0115D02_ZHP_DB2; Batch=2; Batch_Run_Order=79; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_080 Analysis type:Study Pooled QC Sample_Run_Order=156; RPN_Filename=GD_080_LQC40_RPN_B2; ZHP_Filename=GD_081_LQCD15_ZHP_DB2; Batch=2; Batch_Run_Order=80; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRX9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=157; RPN_Filename=GD_081_18S005UR0116A02_RPN_B2; ZHP_Filename=GD_082_18S005UR0116D02_ZHP_DB2; Batch=2; Batch_Run_Order=81; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWU1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=158; RPN_Filename=GD_082_18S005UR0117A02_RPN_B2; ZHP_Filename=GD_083_18S005UR0117D02_ZHP_DB2; Batch=2; Batch_Run_Order=82; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRG7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=159; RPN_Filename=GD_083_18S005UR0118A02_RPN_B2; ZHP_Filename=GD_084_18S005UR0118D02_ZHP_DB2; Batch=2; Batch_Run_Order=83; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT21-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=160; RPN_Filename=GD_084_18S005UR0119A02_RPN_B2; ZHP_Filename=GD_085_18S005UR0119D02_ZHP_DB2; Batch=2; Batch_Run_Order=84; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTV2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=161; RPN_Filename=GD_085_18S005UR0120A02_RPN_B2; ZHP_Filename=GD_086_18S005UR0120D02_ZHP_DB2; Batch=2; Batch_Run_Order=85; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWD8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=162; RPN_Filename=GD_086_18S005UR0121A02_RPN_B2; ZHP_Filename=GD_087_18S005UR0121D02_ZHP_DB2; Batch=2; Batch_Run_Order=86; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSM3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=163; RPN_Filename=GD_087_18S005UR0122A02extractRem_RPN_B2; ZHP_Filename=GD_088_18S005UR0122D02_ZHP_DB2; Batch=2; Batch_Run_Order=87; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUK5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=164; RPN_Filename=GD_088_18S005UR0123A02_RPN_B2; ZHP_Filename=GD_089_18S005UR0123D02_ZHP_DB2; Batch=2; Batch_Run_Order=88; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVK4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=165; RPN_Filename=GD_089_18S005UR0124A02_RPN_B2; ZHP_Filename=GD_090_18S005UR0124D02_ZHP_DB2; Batch=2; Batch_Run_Order=89; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSH4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=166; RPN_Filename=GD_090_18S005UR0125A02_RPN_B2; ZHP_Filename=GD_091_18S005UR0125D02_ZHP_DB2; Batch=2; Batch_Run_Order=90; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b2_091 Analysis type:CHEAR Pooled Urine Sample_Run_Order=167; RPN_Filename=GD_091_UT5_RPN_B2; ZHP_Filename=GD_092_UTD2_ZHP_DB2; Batch=2; Batch_Run_Order=91; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_092 Analysis type:Study Pooled QC Sample_Run_Order=168; RPN_Filename=GD_092_LQC41_RPN_B2; ZHP_Filename=GD_093_LQCD16_ZHP_DB2; Batch=2; Batch_Run_Order=92; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSA9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=169; RPN_Filename=GD_093_18S005UR0126A02_RPN_B2; ZHP_Filename=GD_094_18S005UR0126D02_ZHP_DB2; Batch=2; Batch_Run_Order=93; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FV37-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=170; RPN_Filename=GD_094_18S005UR0127A02_RPN_B2; ZHP_Filename=GD_095_18S005UR0127D02_ZHP_DB2; Batch=2; Batch_Run_Order=94; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSR2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=171; RPN_Filename=GD_095_18S005UR0128A02_RPN_B2; ZHP_Filename=GD_096_18S005UR0128D02_ZHP_DB2; Batch=2; Batch_Run_Order=95; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FW93-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=172; RPN_Filename=GD_096_18S005UR0129A02_RPN_B2; ZHP_Filename=GD_097_18S005UR0129D02_ZHP_DB2; Batch=2; Batch_Run_Order=96; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVF5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=173; RPN_Filename=GD_097_18S005UR0130A02extractRem_RPN_B2; ZHP_Filename=GD_098_18S005UR0130D02_ZHP_DB2; Batch=2; Batch_Run_Order=97; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b2_098 Analysis type:CHEAR Pooled Urine Sample_Run_Order=174; RPN_Filename=GD_098_UT5_RPN_B2; ZHP_Filename=GD_099_UTD2_ZHP_DB2; Batch=2; Batch_Run_Order=98; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b2_099 Analysis type:Study Pooled QC Sample_Run_Order=175; RPN_Filename=GD_099_LQC42_RPN_B2; ZHP_Filename=GD_100_LQCD16_ZHP_DB2; Batch=2; Batch_Run_Order=99; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b2_106 Analysis type:Matrix Blank Sample_Run_Order=176; RPN_Filename=GD_106_matrix5_RPN_B2; ZHP_Filename=GD_107_matrix2_ZHP_DB2; Batch=2; Batch_Run_Order=106; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b2_107 Analysis type:Matrix Blank Sample_Run_Order=177; RPN_Filename=GD_107_matrix5_RPN_B2; ZHP_Filename=GD_108_matrix2_ZHP_DB2; Batch=2; Batch_Run_Order=107; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b2_108 Analysis type:Matrix Blank Sample_Run_Order=178; RPN_Filename=GD_108_matrix5_RPN_B2; ZHP_Filename=GD_109_matrix2_ZHP_DB2; Batch=2; Batch_Run_Order=108; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b3_014 Analysis type:Matrix Blank Sample_Run_Order=179; RPN_Filename=GD_014_matrix6_RPN_B3; ZHP_Filename=GD_014_matrix3_ZHP_DB3; Batch=3; Batch_Run_Order=14; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b3_015 Analysis type:Matrix Blank Sample_Run_Order=180; RPN_Filename=GD_015_matrix6_RPN_B3; ZHP_Filename=GD_015_matrix3_ZHP_DB3; Batch=3; Batch_Run_Order=15; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b3_016 Analysis type:Matrix Blank Sample_Run_Order=181; RPN_Filename=GD_016_matrix6_RPN_B3; ZHP_Filename=GD_016_matrix3_ZHP_DB3; Batch=3; Batch_Run_Order=16; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - NIST_SRM_3672_b3_017 Analysis type:NIST Smoker's Urine Sample_Run_Order=182; RPN_Filename=GD_017_NISTsmoker6_RPN_B3; ZHP_Filename=GD_017_NIST3672D3_ZHP_DB3; Batch=3; Batch_Run_Order=17; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - NIST_SRM_3672_b3_018 Analysis type:NIST Smoker's Urine Sample_Run_Order=183; RPN_Filename=GD_018_NISTsmoker6_RPN_B3; ZHP_Filename=GD_018_NIST3672D3_ZHP_DB3; Batch=3; Batch_Run_Order=18; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - NIST_SRM_3672_b3_019 Analysis type:NIST Smoker's Urine Sample_Run_Order=184; RPN_Filename=GD_019_NISTsmoker6_RPN_B3; ZHP_Filename=GD_019_NIST3672D3_ZHP_DB3; Batch=3; Batch_Run_Order=19; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b3_020 Analysis type:CHEAR Pooled Urine Sample_Run_Order=185; RPN_Filename=GD_020_UT6_RPN_B3; ZHP_Filename=GD_020_UTD3_ZHP_DB3; Batch=3; Batch_Run_Order=20; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b3_021 Analysis type:CHEAR Pooled Urine Sample_Run_Order=186; RPN_Filename=GD_021_UT6_RPN_B3; ZHP_Filename=GD_021_UTD3_ZHP_DB3; Batch=3; Batch_Run_Order=21; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b3_022 Analysis type:Study Pooled QC Sample_Run_Order=187; RPN_Filename=GD_022_LQC44_RPN_B3; ZHP_Filename=GD_023_LQCD18_ZHP_DB3; Batch=3; Batch_Run_Order=22; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b3_023 Analysis type:Study Pooled QC Sample_Run_Order=188; RPN_Filename=GD_023_LQC44_RPN_B3; ZHP_Filename=GD_024_LQCD18_ZHP_DB3; Batch=3; Batch_Run_Order=23; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVQ1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=189; RPN_Filename=GD_024_18S005UR0131A02_RPN_B3; ZHP_Filename=GD_025_18S005UR0131D02_ZHP_DB3; Batch=3; Batch_Run_Order=24; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVJ6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=190; RPN_Filename=GD_025_18S005UR0132A02_RPN_B3; ZHP_Filename=GD_026_18S005UR0132D02_ZHP_DB3; Batch=3; Batch_Run_Order=25; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSB7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=191; RPN_Filename=GD_026_18S005UR0133A02_RPN_B3; ZHP_Filename=GD_027_18S005UR0133D02_ZHP_DB3; Batch=3; Batch_Run_Order=26; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRM4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=192; RPN_Filename=GD_027_18S005UR0134A02_RPN_B3; ZHP_Filename=GD_028_18S005UR0134D02_ZHP_DB3; Batch=3; Batch_Run_Order=27; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSL5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=193; RPN_Filename=GD_028_18S005UR0135A02_RPN_B3; ZHP_Filename=GD_029_18S005UR0135D02_ZHP_DB3; Batch=3; Batch_Run_Order=28; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWV9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=194; RPN_Filename=GD_029_18S005UR0136A02_RPN_B3; ZHP_Filename=GD_030_18S005UR0136D02_ZHP_DB3; Batch=3; Batch_Run_Order=29; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWA5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=195; RPN_Filename=GD_030_18S005UR0137A02_RPN_B3; ZHP_Filename=GD_031_18S005UR0137D02_ZHP_DB3; Batch=3; Batch_Run_Order=30; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWM9-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=196; RPN_Filename=GD_031_18S005UR0138A02_RPN_B3; ZHP_Filename=GD_032_18S005UR0138D02_ZHP_DB3; Batch=3; Batch_Run_Order=31; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVX5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=197; RPN_Filename=GD_032_18S005UR0139A02_RPN_B3; ZHP_Filename=GD_033_18S005UR0139D02_ZHP_DB3; Batch=3; Batch_Run_Order=32; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWF4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=198; RPN_Filename=GD_033_18S005UR0140A02_RPN_B3; ZHP_Filename=GD_034_18S005UR0140D02_ZHP_DB3; Batch=3; Batch_Run_Order=33; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b3_034 Analysis type:Study Pooled QC Sample_Run_Order=199; RPN_Filename=GD_034_LQC45_RPN_B3; ZHP_Filename=GD_035_LQCD19_ZHP_DB3; Batch=3; Batch_Run_Order=34; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVU2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=200; RPN_Filename=GD_035_18S005UR0141A02_RPN_B3; ZHP_Filename=GD_036_18S005UR0141D02_ZHP_DB3; Batch=3; Batch_Run_Order=35; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVA6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=201; RPN_Filename=GD_036_18S005UR0142A02_RPN_B3; ZHP_Filename=GD_037_18S005UR0142D02_ZHP_DB3; Batch=3; Batch_Run_Order=36; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSU5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=202; RPN_Filename=GD_037_18S005UR0143A02_RPN_B3; ZHP_Filename=GD_038_18S005UR0143D02_ZHP_DB3; Batch=3; Batch_Run_Order=37; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FT54-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=203; RPN_Filename=GD_038_18S005UR0144A02_RPN_B3; ZHP_Filename=GD_039_18S005UR0144D02_ZHP_DB3; Batch=3; Batch_Run_Order=38; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSY6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=204; RPN_Filename=GD_039_18S005UR0145A02_RPN_B3; ZHP_Filename=GD_040_18S005UR0145D02_ZHP_DB3; Batch=3; Batch_Run_Order=39; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSK7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=205; RPN_Filename=GD_040_18S005UR0146A02_RPN_B3; ZHP_Filename=GD_041_18S005UR0146D02_ZHP_DB3; Batch=3; Batch_Run_Order=40; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVT4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=206; RPN_Filename=GD_041_18S005UR0147A02_RPN_B3; ZHP_Filename=GD_042_18S005UR0147D02_ZHP_DB3; Batch=3; Batch_Run_Order=41; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVE7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=207; RPN_Filename=GD_042_18S005UR0148A02_RPN_B3; ZHP_Filename=GD_043_18S005UR0148D02_ZHP_DB3; Batch=3; Batch_Run_Order=42; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU04-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=208; RPN_Filename=GD_043_18S005UR0149A02_RPN_B3; ZHP_Filename=GD_044_18S005UR0149D02_ZHP_DB3; Batch=3; Batch_Run_Order=43; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSW1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=209; RPN_Filename=GD_044_18S005UR0150A02_RPN_B3; ZHP_Filename=GD_045_18S005UR0150D02_ZHP_DB3; Batch=3; Batch_Run_Order=44; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b3_045 Analysis type:CHEAR Pooled Urine Sample_Run_Order=210; RPN_Filename=GD_045_UT6_RPN_B3; ZHP_Filename=GD_046_UTD3_ZHP_DB3; Batch=3; Batch_Run_Order=45; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b3_046 Analysis type:Study Pooled QC Sample_Run_Order=211; RPN_Filename=GD_046_LQC46_RPN_B3; ZHP_Filename=GD_047_LQCD20_ZHP_DB3; Batch=3; Batch_Run_Order=46; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FU46-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=212; RPN_Filename=GD_047_18S005UR0151A02_RPN_B3; ZHP_Filename=GD_048_18S005UR0151D02_ZHP_DB3; Batch=3; Batch_Run_Order=47; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWG2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=213; RPN_Filename=GD_048_18S005UR0152A02_RPN_B3; ZHP_Filename=GD_049_18S005UR0152D02_ZHP_DB3; Batch=3; Batch_Run_Order=48; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRK8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=214; RPN_Filename=GD_049_18S005UR0153A02_RPN_B3; ZHP_Filename=GD_050_18S005UR0153D02_ZHP_DB3; Batch=3; Batch_Run_Order=49; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRT8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=215; RPN_Filename=GD_050_18S005UR0154A02_RPN_B3; ZHP_Filename=GD_051_18S005UR0154D02_ZHP_DB3; Batch=3; Batch_Run_Order=50; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FSD2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=216; RPN_Filename=GD_051_18S005UR0155A02_RPN_B3; ZHP_Filename=GD_052_18S005UR0155D02_ZHP_DB3; Batch=3; Batch_Run_Order=51; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTG5-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=217; RPN_Filename=GD_052_18S005UR0156A02_RPN_B3; ZHP_Filename=GD_053_18S005UR0156D02_ZHP_DB3; Batch=3; Batch_Run_Order=52; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUN8-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=218; RPN_Filename=GD_053_18S005UR0157A02_RPN_B3; ZHP_Filename=GD_054_18S005UR0157D02_ZHP_DB3; Batch=3; Batch_Run_Order=53; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUU3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=219; RPN_Filename=GD_054_18S005UR0158A02_RPN_B3; ZHP_Filename=GD_055_18S005UR0158D02_ZHP_DB3; Batch=3; Batch_Run_Order=54; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUP4-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=220; RPN_Filename=GD_055_18S005UR0159A02_RPN_B3; ZHP_Filename=GD_056_18S005UR0159D02_ZHP_DB3; Batch=3; Batch_Run_Order=55; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVS6-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=221; RPN_Filename=GD_056_18S005UR0160A02_RPN_B3; ZHP_Filename=GD_057_18S005UR0160D02_ZHP_DB3; Batch=3; Batch_Run_Order=56; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b3_057 Analysis type:Study Pooled QC Sample_Run_Order=222; RPN_Filename=GD_057_LQC47_RPN_B3; ZHP_Filename=GD_058_LQCD21_ZHP_DB3; Batch=3; Batch_Run_Order=57; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FWK3-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=223; RPN_Filename=GD_058_18S005UR0161A02_RPN_B3; ZHP_Filename=GD_059_18S005UR0161D02_ZHP_DB3; Batch=3; Batch_Run_Order=58; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FRS0-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=224; RPN_Filename=GD_059_18S005UR0162A02_RPN_B3; ZHP_Filename=GD_060_18S005UR0162D02_ZHP_DB3; Batch=3; Batch_Run_Order=59; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FVL2-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=225; RPN_Filename=GD_060_18S005UR0163A02_RPN_B3; ZHP_Filename=GD_061_18S005UR0163D02_ZHP_DB3; Batch=3; Batch_Run_Order=60; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FTR1-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=226; RPN_Filename=GD_061_18S005UR0164A02_RPN_B3; ZHP_Filename=GD_062_18S005UR0164D02_ZHP_DB3; Batch=3; Batch_Run_Order=61; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - C-1FUS7-U-00 Analysis type:CHEAR 2016-1407 Study Sample Sample_Run_Order=227; RPN_Filename=GD_062_18S005UR0165A02_RPN_B3; ZHP_Filename=GD_063_18S005UR0165D02_ZHP_DB3; Batch=3; Batch_Run_Order=62; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - CHEARUrineRef2016_b3_063 Analysis type:CHEAR Pooled Urine Sample_Run_Order=228; RPN_Filename=GD_063_UT6_RPN_B3; ZHP_Filename=GD_064_UTD3_ZHP_DB3; Batch=3; Batch_Run_Order=63; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Pooled_QC_b3_064 Analysis type:Study Pooled QC Sample_Run_Order=229; RPN_Filename=GD_064_LQC48_RPN_B3; ZHP_Filename=GD_065_LQCD21_ZHP_DB3; Batch=3; Batch_Run_Order=64; Sample Matrix=URINE; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b3_071 Analysis type:Matrix Blank Sample_Run_Order=230; RPN_Filename=GD_071_matrix6_RPN_B3; ZHP_Filename=GD_072_matrix3_ZHP_DB3; Batch=3; Batch_Run_Order=71; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b3_072 Analysis type:Matrix Blank Sample_Run_Order=231; RPN_Filename=GD_072_matrix6_RPN_B3; ZHP_Filename=GD_073_matrix3_ZHP_DB3; Batch=3; Batch_Run_Order=72; Sample Matrix=matrix; Acquisition type=Full Scan SUBJECT_SAMPLE_FACTORS - Matrix_Blank_b3_073 Analysis type:Matrix Blank Sample_Run_Order=232; RPN_Filename=GD_073_matrix6_RPN_B3; ZHP_Filename=GD_074_matrix3_ZHP_DB3; Batch=3; Batch_Run_Order=73; Sample Matrix=matrix; Acquisition type=Full Scan #COLLECTION CO:COLLECTION_SUMMARY Each study participant’s spot urine samples have been collected, at baseline, CO:COLLECTION_SUMMARY with potential for post- intervention urine collection for the remainder of the CO:COLLECTION_SUMMARY study period. Samples will be frozen, stored and shipped at -80°C to the CHEAR CO:COLLECTION_SUMMARY Laboratory Network Hub (PI Dr. Robert Wright) with a Material Transfers CO:COLLECTION_SUMMARY Agreement in place for the biomarkers specified on the lab feasibility hub CO:COLLECTION_SUMMARY including phthalates, phenols, environmental tobacco smoke biomarkers (e.g. CO:COLLECTION_SUMMARY cotinine), and trace metals as well as applicable metabolomic studies. CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY This study will use a cross-sectional design and nested case control comparison TR:TREATMENT_SUMMARY of inner-city children with poorly controlled asthma versus those with TR:TREATMENT_SUMMARY well-controlled asthma. Participants will be eligible for the study if they TR:TREATMENT_SUMMARY attend one of the inner-city schools sampled in SICAS-2 and have a physician TR:TREATMENT_SUMMARY diagnosis of asthma. SICAS2 is a factorial randomized double-blinded, TR:TREATMENT_SUMMARY placebo-controlled classroom air cleaner intervention [High Efficiency TR:TREATMENT_SUMMARY Particulate Air (HEPA) filter/purifying units]/ integrated pest management (IPM) TR:TREATMENT_SUMMARY intervention. Baseline Clinical measures: Prior to randomization (a) at a clinic TR:TREATMENT_SUMMARY visit we will assess clinical characteristics (asthma symptoms, health care TR:TREATMENT_SUMMARY utilization, home characteristics); pulmonary function, FeNO, and allergen TR:TREATMENT_SUMMARY sensitivities, and (b) we will assess and sample the school/classroom TR:TREATMENT_SUMMARY environment and product use. Parental/child report of personal care product use TR:TREATMENT_SUMMARY and dietary history will be ascertained from each study participant. Clinical TR:TREATMENT_SUMMARY Follow-up: Enrolled students with asthma, randomized to treatment group by TR:TREATMENT_SUMMARY school (IPM) and classroom (HEPA) will be followed during the academic school TR:TREATMENT_SUMMARY year. Follow-up phone health outcomes surveys (e.g., symptoms, health care use; TR:TREATMENT_SUMMARY time-activity) will be conducted every 2 months after baseline, yielding TR:TREATMENT_SUMMARY evenly-spaced follow-up measures during the school year and 1 after school ends. TR:TREATMENT_SUMMARY Home environmental measures will be collected twice by dust sampling. Follow-up TR:TREATMENT_SUMMARY school/classroom visits will be conducted twice in opposite seasons to TR:TREATMENT_SUMMARY assess/collect week-long environmental classroom TR:TREATMENT_SUMMARY allergen/mold/NO2/pollution/endotoxin levels in the dust and air. TR:TREATMENT_SUMMARY Classroom/School/Home Exposure Data: The CHEAR resources will support critical TR:TREATMENT_SUMMARY analysis of urinary biomarkers at pre-intervention (baseline) during the TR:TREATMENT_SUMMARY academic school year prior to randomization and intervention. Urine specimens TR:TREATMENT_SUMMARY have been collected from 103 children with asthma at baseline over the first 2 TR:TREATMENT_SUMMARY years of the intervention study. These specimens can be linked to TR:TREATMENT_SUMMARY classroom/school allergen, mold and air sampling and school environmental TR:TREATMENT_SUMMARY questionnaires as well as enrolled students and longitudinal health outcome TR:TREATMENT_SUMMARY measures including pulmonary function testing and FeNO measurements. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine samples were thawed on ice, vortexed, and specific gravity (SpG) was SP:SAMPLEPREP_SUMMARY measured. Samples were diluted with LC-MS grade water to the lowest measured SpG SP:SAMPLEPREP_SUMMARY with ultrapure water (HILIC-positive only). Aliquots of 20 μL of the diluted SP:SAMPLEPREP_SUMMARY urine were prepared for analysis with the LC-HRMS. A third 20 μL aliquot from SP:SAMPLEPREP_SUMMARY each sample was combined for use as a pooled quality control sample (‘LQC’). SP:SAMPLEPREP_SUMMARY When aliquoting was complete, the LQC sample was re-aliquoted into 20μL SP:SAMPLEPREP_SUMMARY samples. All aliquots were returned to -80°C until analysis. Extraction was SP:SAMPLEPREP_SUMMARY performed immediately prior to LC-HRMS analysis. All sample aliquots were thawed SP:SAMPLEPREP_SUMMARY on ice, combined with 180uL of acetonitrile containing internal standards. SP:SAMPLEPREP_SUMMARY Samples were then centrifuged and 80μL of supernatant transferred to an LC vial SP:SAMPLEPREP_SUMMARY for analysis. Following the same protocol matrix blank (replacing the urine with SP:SAMPLEPREP_SUMMARY H2O) and multiple LQCs were extracted. SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Sample extracts were analyzed using an ultra-high performance liquid CH:CHROMATOGRAPHY_SUMMARY chromatography (UHPLC) 1290 Infinity II system (including 0.3 µm inline filter, CH:CHROMATOGRAPHY_SUMMARY Agilent Technologies, Santa Clara, USA) with 1260 Infinity II isocratic pump CH:CHROMATOGRAPHY_SUMMARY (including 1:100 splitter) coupled to a 6550 iFunnel quadrupole-time time of CH:CHROMATOGRAPHY_SUMMARY flight (Q-TOF) mass spectrometer with a dual AJS electrospray ionization source CH:CHROMATOGRAPHY_SUMMARY (Agilent Technologies, Santa Clara, USA). Samples were maintained at 5C in the CH:CHROMATOGRAPHY_SUMMARY autosampler module. For nonpolar metabolites separation, 2 uL of sample CH:CHROMATOGRAPHY_SUMMARY sandwiched between 10 uL of water was injected onto a Zorbax Eclipse Plus C18, CH:CHROMATOGRAPHY_SUMMARY RRHD column (50 mm × 2.1 mm, 1.8 µm particle size, Agilent Technologies, Santa CH:CHROMATOGRAPHY_SUMMARY Clara, USA) coupled to a guard column (5 mm × 2 mm, 1.8 µm Agilent CH:CHROMATOGRAPHY_SUMMARY Technologies, Santa Clara, USA) maintained at 50C. Separation occurred using CH:CHROMATOGRAPHY_SUMMARY Mobile phase A consisted of water with 0.1% formic acid and Mobile phase B CH:CHROMATOGRAPHY_SUMMARY consisted of 2-propanol:ACN (90:10, v/v) with 0.1% formic acid at a flow rate of CH:CHROMATOGRAPHY_SUMMARY 0.4 ml/min as described in Table 2. Data was acquired with a mass range of CH:CHROMATOGRAPHY_SUMMARY 50-1200 m/z. Solvent gradients were as follows: 5% solvent B; linear increase to CH:CHROMATOGRAPHY_SUMMARY 98% solvent B at 13.5 min, hold for 1.5 min; decrease to 5% solvent B at 15.5 CH:CHROMATOGRAPHY_SUMMARY min, hold for 3.5 min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent Zorbax Eclipse Plus C18 (50 x 2.1mm, 1.8 um) CH:COLUMN_NAME size) CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50C CH:SOLVENT_A Water with 0.1% formic acid CH:SOLVENT_B 2-propanol:ACN (90:10, v/v) with 0.1% formic acid CH:ANALYTICAL_TIME 19 min #ANALYSIS AN:DATA_FORMAT .D AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 250C MS:CAPILLARY_VOLTAGE -3000 MS:MS_RESULTS_FILE ST001048_AN001717_Results.txt UNITS:Peak Intensity #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Intensity MS_METABOLITE_DATA_START Samples Matrix_Blank_b1_014 Matrix_Blank_b1_015 Matrix_Blank_b1_016 NIST_SRM_3672_b1_017 NIST_SRM_3672_b1_018 NIST_SRM_3672_b1_019 CHEARUrineRef2016_b1_020 CHEARUrineRef2016_b1_021 Pooled_QC_b1_022 Pooled_QC_b1_023 C-1FRJ0-U-00 C-1FUW9-U-00 C-1FW77-U-00 C-1FW85-U-00 C-1FTP5-U-00 C-1FTH3-U-00 C-1FS30-U-00 C-1FWQ0-U-00 C-1FTS8-U-00 C-1FT88-U-00 Pooled_QC_b1_034 C-1FUJ7-U-00 C-1FSP6-U-00 C-1FUV1-U-00 C-1FW69-U-00 C-1FSN0-U-00 C-1FRF9-U-00 C-1FU53-U-00 C-1FRY7-U-00 C-1FW10-U-00 C-1FT47-U-00 CHEARUrineRef2016_b1_045 Pooled_QC_b1_046 C-1FTF7-U-00 C-1FRV4-U-00 C-1FUA7-U-00 C-1FT39-U-00 C-1FRN1-U-00 C-1FVG3-U-00 C-1FRR3-U-00 C-1FWP2-U-00 C-1FUD0-U-00 C-1FVD9-U-00 Pooled_QC_b1_057 C-1FW36-U-00 C-1FV94-U-00 C-1FTE9-U-00 C-1FS48-U-00 C-1FWX4-U-00 C-1FWE6-U-00 C-1FV86-U-00 C-1FTA8-U-00 C-1FUQ2-U-00 C-1FTN9-U-00 CHEARUrineRef2016_b1_068 Pooled_QC_b1_069 C-1FS97-U-00 C-1FV60-U-00 C-1FUL3-U-00 C-1FSS9-U-00 C-1FSJ9-U-00 C-1FS22-U-00 C-1FS14-U-00 C-1FTX7-U-00 C-1FV29-U-00 C-1FS55-U-00 Pooled_QC_b1_080 C-1FVC2-U-00 C-1FRU6-U-00 C-1FW44-U-00 C-1FWN6-U-00 C-1FRW2-U-00 C-1FUR0-U-00 C-1FSC5-U-00 C-1FWH0-U-00 C-1FSG6-U-00 C-1FTT6-U-00 CHEARUrineRef2016_b1_091 Pooled_QC_b1_092 C-1FTL4-U-00 C-1FWL1-U-00 C-1FSX8-U-00 C-1FST7-U-00 C-1FTK6-U-00 CHEARUrineRef2016_b1_098 Pooled_QC_b1_099 Matrix_Blank_b1_106 Matrix_Blank_b1_107 Matrix_Blank_b1_108 Matrix_Blank_b2_014 Matrix_Blank_b2_015 Matrix_Blank_b2_016 NIST_SRM_3672_b2_017 NIST_SRM_3672_b2_018 NIST_SRM_3672_b2_019 CHEARUrineRef2016_b2_020 CHEARUrineRef2016_b2_021 Pooled_QC_b2_022 Pooled_QC_b2_023 C-1FS71-U-00 C-1FVV0-U-00 C-1FU95-U-00 C-1FT13-U-00 C-1FV11-U-00 C-1FUC3-U-00 C-1FUG4-U-00 C-1FTD1-U-00 C-1FRH5-U-00 C-1FU87-U-00 Pooled_QC_b2_034 C-1FT70-U-00 C-1FVN7-U-00 C-1FV03-U-00 C-1FVR9-U-00 C-1FU12-U-00 C-1FTQ3-U-00 C-1FT62-U-00 C-1FS89-U-00 C-1FS06-U-00 C-1FT05-U-00 CHEARUrineRef2016_b2_045 Pooled_QC_b2_046 C-1FWW7-U-00 C-1FV45-U-00 C-1FVM0-U-00 C-1FUY4-U-00 C-1FT96-U-00 C-1FTC4-U-00 C-1FUB5-U-00 C-1FU61-U-00 C-1FRP7-U-00 C-1FUX6-U-00 Pooled_QC_b2_057 C-1FTM2-U-00 C-1FU79-U-00 C-1FTU4-U-00 C-1FVB4-U-00 C-1FUM1-U-00 C-1FVH1-U-00 C-1FTW0-U-00 C-1FUE8-U-00 C-1FV78-U-00 C-1FRQ5-U-00 CHEARUrineRef2016_b2_068 Pooled_QC_b2_069 C-1FVW8-U-00 C-1FVP3-U-00 C-1FUF6-U-00 C-1FRE1-U-00 C-1FWB3-U-00 C-1FSV3-U-00 C-1FS63-U-00 C-1FRL6-U-00 C-1FVY3-U-00 C-1FSQ4-U-00 Pooled_QC_b2_080 C-1FRX9-U-00 C-1FWU1-U-00 C-1FRG7-U-00 C-1FT21-U-00 C-1FTV2-U-00 C-1FWD8-U-00 C-1FSM3-U-00 C-1FUK5-U-00 C-1FVK4-U-00 C-1FSH4-U-00 CHEARUrineRef2016_b2_091 Pooled_QC_b2_092 C-1FSA9-U-00 C-1FV37-U-00 C-1FSR2-U-00 C-1FW93-U-00 C-1FVF5-U-00 CHEARUrineRef2016_b2_098 Pooled_QC_b2_099 Matrix_Blank_b2_106 Matrix_Blank_b2_107 Matrix_Blank_b2_108 Matrix_Blank_b3_014 Matrix_Blank_b3_015 Matrix_Blank_b3_016 NIST_SRM_3672_b3_017 NIST_SRM_3672_b3_018 NIST_SRM_3672_b3_019 CHEARUrineRef2016_b3_020 CHEARUrineRef2016_b3_021 Pooled_QC_b3_022 Pooled_QC_b3_023 C-1FVQ1-U-00 C-1FVJ6-U-00 C-1FSB7-U-00 C-1FRM4-U-00 C-1FSL5-U-00 C-1FWV9-U-00 C-1FWA5-U-00 C-1FWM9-U-00 C-1FVX5-U-00 C-1FWF4-U-00 Pooled_QC_b3_034 C-1FVU2-U-00 C-1FVA6-U-00 C-1FSU5-U-00 C-1FT54-U-00 C-1FSY6-U-00 C-1FSK7-U-00 C-1FVT4-U-00 C-1FVE7-U-00 C-1FU04-U-00 C-1FSW1-U-00 CHEARUrineRef2016_b3_045 Pooled_QC_b3_046 C-1FU46-U-00 C-1FWG2-U-00 C-1FRK8-U-00 C-1FRT8-U-00 C-1FSD2-U-00 C-1FTG5-U-00 C-1FUN8-U-00 C-1FUU3-U-00 C-1FUP4-U-00 C-1FVS6-U-00 Pooled_QC_b3_057 C-1FWK3-U-00 C-1FRS0-U-00 C-1FVL2-U-00 C-1FTR1-U-00 C-1FUS7-U-00 CHEARUrineRef2016_b3_063 Pooled_QC_b3_064 Matrix_Blank_b3_071 Matrix_Blank_b3_072 Matrix_Blank_b3_073 Factors Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:NIST Smoker's Urine Analysis type:NIST Smoker's Urine Analysis type:NIST Smoker's Urine Analysis type:CHEAR Pooled Urine Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:NIST Smoker's Urine Analysis type:NIST Smoker's Urine Analysis type:NIST Smoker's Urine Analysis type:CHEAR Pooled Urine Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:NIST Smoker's Urine Analysis type:NIST Smoker's Urine Analysis type:NIST Smoker's Urine Analysis type:CHEAR Pooled Urine Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:Study Pooled QC Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR 2016-1407 Study Sample Analysis type:CHEAR Pooled Urine Analysis type:Study Pooled QC Analysis type:Matrix Blank Analysis type:Matrix Blank Analysis type:Matrix Blank 10-Hydroxydecanoate 0 0 0 20970.61371 9004.216994 4530.602559 16319.12028 14869.74291 22171.50433 20365.89787 10661.10731 5543.975768 5533.967121 4639.170776 16225.677 17602.57652 44261.08358 0 64237.62491 0 17742.97598 6805.719611 0 0 6868.433074 38426.3643 48298.1145 4812.960985 7076.229894 0 0 18402.15959 19008.92858 9113.880209 0 3259.086259 0 0 39887.18917 11472.68541 20463.28726 0 28307.30776 22237.90104 0 14200.13433 0 6943.16421 25450.51318 7329.150257 17671.0277 19609.95694 9020.970571 8392.055453 12801.41541 22747.33825 28749.92069 63129.64797 10107.57549 0 19117.46819 12486.27686 0 0 23029.2343 20061.79128 13331.84375 5808.705184 31974.12409 35839.32064 52702.45215 24630.55582 10467.3694 31605.58977 30935.89032 18471.76548 19315.96723 22797.76422 11863.96469 0 0 43856.53301 11425.63395 0 12582.46243 18947.16089 0 0 0 0 0 0 16410.09643 11155.72556 9294.746011 13456.72742 19630.04921 14476.04033 25337.13354 5465.036048 0 0 22948.34859 17916.4791 7851.680701 42519.31093 27203.43192 12290.04641 21896.57084 14690.46183 8151.246199 21087.95848 0 26245.59969 7944.828983 0 0 23083.25486 7885.193361 6471.252317 9755.38146 20152.30118 25636.25764 0 58135.01604 0 15420.67953 31663.37652 20745.00853 8286.967292 0 0 18296.32563 15821.29901 71457.26168 11772.1138 24402.18969 29922.62443 0 28645.68439 23071.3872 0 0 16297.99051 10900.99208 22133.91175 2328.270415 6461.723312 3553.733908 33515.65803 34730.99312 78032.454 38109.68014 27503.11844 19860.46548 20003.40763 18669.22842 25496.37293 0 11501.56482 7144.472955 7400.711372 10030.40535 11897.49011 25845.35526 10146.62547 17300.11296 15054.43616 13468.88875 7718.341724 9007.758978 20882.9936 5862.468566 14214.69942 19595.15684 0 0 0 0 0 0 13724.99934 13064.13875 15816.30255 20062.57357 17831.9148 19003.48995 25418.83265 0 11026.8448 5764.612767 0 47348.90357 20907.87489 20164.1096 17167.73728 0 17449.82272 18865.90776 0 5134.851677 12211.98922 22345.59059 18739.29549 0 26575.16231 13432.22283 27854.34397 0 17250.03211 18214.15009 26656.55237 33348.63994 34860.19653 60772.45166 8666.456077 21263.2737 14200.31055 0 8833.148978 24186.23007 31762.37943 21675.76356 12338.10788 0 0 14882.74051 16099.65807 27036.86321 0 0 0 2-Hydroxy-4-(Methylthio)Butanoate 0 0 0 80480.85326 83852.86671 80964.19259 84740.38827 60717.05182 80214.65708 74489.85909 0 0 72656.6088 0 41818.9517 0 90008.36888 0 40175.58294 0 63473.30648 0 28996.99861 100369.3123 32481.64219 31402.95825 99104.02808 0 53027.86447 0 0 65071.59828 57864.98346 41506.14169 0 0 34018.58741 0 50688.69293 61635.80103 102176.4006 0 29372.48064 68665.62438 39001.73139 53639.38622 33032.32413 25310.85746 56289.82888 62758.87283 55227.31792 83046.3023 72539.18973 26862.76759 54263.26059 55860.72267 54129.14802 32450.60007 44125.38542 108450.6861 66885.03777 78594.1945 50133.52371 25302.55415 82526.18007 57727.31062 74074.8201 16450.13917 65290.34969 62542.43113 68243.82841 60206.93155 0 49271.81523 62166.25061 42361.74252 124794.0324 50626.38019 40668.73842 0 58966.24763 0 49066.01608 0 56036.96283 53870.98732 0 0 0 0 0 0 67316.34349 43280.42741 71905.96546 62882.81386 60623.25742 43696.50041 0 0 35560.63485 0 91020.25183 0 0 86439.11761 57240.07579 58743.63203 49016.06037 67546.32928 13537.05513 29491.42604 50703.83702 40988.3358 0 85875.11477 57042.27782 0 83272.43781 0 67641.20338 70136.35096 87810.66697 0 18006.70797 0 46339.01019 9493.086146 88953.6625 47070.62243 0 22587.89872 64096.97591 81641.931 92045.02775 0 48342.72912 52095.23034 27761.83427 93866.57724 57653.18748 0 0 64128.53127 51507.33049 72077.53054 0 0 0 54276.6158 33410.1607 88733.73281 0 48370.76197 53827.19372 57313.11812 41184.70955 27489.96069 37575.05954 0 0 42370.17922 30426.13248 56889.64996 34132.30168 39789.22521 35984.3233 54206.20071 43884.78623 36482.80219 11270.6625 43815.39457 0 46861.81584 42871.25989 0 0 0 0 0 0 38577.51604 58212.0609 81558.10864 52347.81889 52457.86915 76566.94199 42438.86618 0 38985.25884 45946.16982 0 97965.73445 48602.07169 0 59754.20102 0 1716.753713 74473.28508 0 0 0 0 24313.95116 28421.05494 97954.35003 23961.4884 37336.82839 0 69942.44153 62581.65086 30547.52743 53745.70396 91022.55127 54203.82186 46721.87021 52342.29192 44631.80106 28368.10731 0 64131.25438 68162.50017 53695.50917 0 0 26272.70014 52615.57415 51020.46523 43483.84793 0 0 0 2-Hydroxybutyrate 0 0 0 223112.1101 206618.6697 203253.2399 214936.2268 198572.7021 213331.3209 210698.0163 127498.4261 125547.3255 130966.4016 95992.29817 333175.3561 247932.8203 822717.7342 213212.6789 1270677.981 137257.2532 212259.3159 108755.0452 219294.0243 195627.1544 128309.5119 264250.8452 775070.7565 126929.1158 113490.6819 105036.4756 92839.99377 206470.7994 187941.3874 217733.97 240175.6782 114794.9643 170280.9223 112875.2742 1156699.954 1057670.912 265993.8298 87212.05415 637853.8622 227744.4188 121012.5843 121687.1069 103144.8152 92405.83472 63670.10439 124539.2849 814748.9487 183689.0565 133190.5487 309646.8166 199109.6807 193108.8522 357917.3686 1009921.254 273993.3321 346751.7499 436880.1309 146290.2412 149324.0443 124463.6756 187187.3043 752660.2569 206512.9256 118427.8768 276814.9501 290497.0951 759312.9085 321305.1106 150502.392 168368.7868 145737.6765 164141.1392 524286.5118 205130.3048 212005.983 113958.4707 287167.7026 273459.4788 65829.0576 71740.05863 207313.5879 173911.3338 0 0 0 0 0 0 331493.2507 349393.6713 309374.3083 207718.9587 210102.7747 138882.1715 181516.6041 385248.0535 657435.2777 104072.8676 299864.3405 189128.8682 153672.8232 149740.6117 350203.7857 280323.7325 594002.8875 167427.8896 100850.9807 251961.0546 125769.9093 436379.9906 144195.4028 203832.4151 406630.2349 276668.5415 158534.3222 86341.28541 176263.1269 145136.5208 581411.2249 78401.89287 199205.7356 96262.66167 252237.9819 326231.7103 197234.9811 126463.4972 73636.07231 160073.1485 180463.6879 246439.3749 170493.3683 201536.834 509329.0385 561572.3606 292931.7391 173422.1415 253007.2438 164083.3759 176502.7163 169514.9741 138284.9195 91404.08412 213955.3451 129947.8526 129838.4017 355742.4823 104401.9848 165731.2918 280808.3947 274333.7791 218339.8047 174861.1058 104739.6827 150170.0755 209186.855 184462.2188 67838.09056 74365.72525 46475.18923 103280.6046 120004.2809 91697.77066 156911.5702 149268.6062 561292.0443 169682.1095 83838.08014 246644.0996 161870.1664 181890.713 167638.0035 0 0 0 0 0 0 206933.2608 207947.5921 233860.5619 183578.5969 192849.7402 202092.3126 176992.3234 106083.2379 118718.5728 286443.7754 125159.518 762341.7961 186003.5724 525481.1741 413339.9555 102605.6702 347060.4826 201157.9997 138175.5895 121579.5282 194949.8784 208842.1146 181770.2391 61933.78426 128997.5017 273340.2635 607038.8636 97890.38436 207402.8302 167191.8952 122971.9502 295067.7608 260860.992 474506.234 120462.165 301282.6464 86863.72263 147216.0225 167218.2067 275217.5173 225240.6641 844351.9772 278172.2126 103642.1616 143041.669 737131.6857 174673.5911 185313.9995 0 0 0 2-Hydroxyphenylacetate 0 0 0 50738.0645 43356.10463 55687.93314 58574.46307 60093.55555 34813.75086 48405.84004 40706.73409 38462.31899 101971.3055 24359.96801 114657.4067 74427.71263 226579.9415 72758.97206 53136.17245 31934.74824 47080.49633 19409.98499 141490.871 55926.46655 17581.48555 85182.02407 70626.80341 41755.80625 65965.70215 19213.62166 19195.8759 41570.27946 43018.60993 35972.47778 0 32618.67654 0 8862.796888 68237.81313 80938.50896 34312.14942 22120.24818 45752.95902 39044.03892 38891.87674 54470.38428 66742.75434 38993.9244 18143.37245 41016.22553 56891.61873 35318.45798 49563.38573 40320.81765 35793.12379 38118.59127 76858.50473 0 38769.76396 76743.87681 51409.15513 68212.18686 45098.518 42571.84252 95475.579 40534.99526 65534.56047 7374.704515 136067.715 90531.40391 150802.3728 74551.68412 40050.25161 0 0 37722.50016 48807.79259 56618.41378 37766.19611 31080.24308 127384.7122 62909.39755 27020.82169 33900.70588 74673.62842 53452.79409 0 0 0 0 0 0 54826.33984 49341.90016 58567.5842 34727.33529 71699.9702 60558.47653 57558.7985 40148.96833 40313.38331 23936.49085 74081.42277 38460.77229 23501.44079 34132.86093 75274.05236 166039.3474 39099.90909 63282.39915 22899.67704 31704.2648 29813.57617 28997.69692 20451.13733 79829.82414 108657.8951 61421.2335 56401.71833 40409.96489 67779.23129 41422.16479 76750.38128 0 70565.94577 31542.63762 46252.42392 58230.53058 68616.92664 36304.74114 26579.45687 0 47212.50707 38012.45269 54428.1191 61488.01532 52646.31407 40876.50454 107837.9648 50593.78713 0 94783.76969 80384.89914 63551.19329 34345.86269 51873.31619 26500.50025 11604.42559 40863.88768 125323.336 36077.8788 87438.65259 0 17183.54503 71401.04428 51075.44472 93942.56717 25568.61891 60741.81847 31001.12788 22871.94173 15165.65518 78765.77188 11203.43855 42422.77341 29236.12307 50959.91835 46866.02383 30559.01013 34063.78733 46430.35624 30324.45795 6352.341118 40150.79744 63958.01943 0 0 0 0 0 0 38340.32604 44364.93896 48248.91805 80921.48655 43037.03575 55632.55508 49605.7994 34402.15315 111124.284 50680.357 35960.49544 91195.16468 56612.71923 48798.27173 0 22099.6338 24936.27903 78384.51186 49684.82434 79179.70159 28275.11771 48793.72249 33924.09078 46009.10799 64246.06588 25779.12433 52838.6061 33757.68137 51543.89939 65729.0078 73423.31663 43537.65748 64223.33519 68928.21734 35220.25447 43070.25053 67833.33358 26994.73911 93795.97603 29399.65478 94152.6368 31997.97427 45915.83385 28815.48105 18638.442 107015.2057 61974.9526 68019.5795 0 0 0 2-Methylglutarate 0 0 0 92041.41567 85890.9184 78418.87259 89026.11738 87365.40464 88061.28261 87000.65647 49358.18767 56588.69525 92138.9964 20361.90777 135827.649 51128.24617 117831.493 17763.88528 99730.98963 41393.61728 87954.74258 20691.96231 65150.88556 134166.2683 34987.69708 110965.5105 188775.6982 33402.33764 116622.7865 25156.22026 11020.75762 128935.8856 84577.15699 66916.68489 234311.5466 30058.7837 80485.23689 147179.2753 139332.2318 81873.4891 118538.1939 19142.9723 557325.2439 80085.27401 30206.83967 72189.72794 91856.42247 43001.91732 99499.15194 55373.08482 224466.5085 48444.23991 46071.04652 127769.5933 103942.9651 73995.1012 124257.169 139976.1041 103047.0217 131536.4949 0 38598.29518 132939.7002 39673.70618 92765.89409 152176.8143 73214.04441 43486.37894 123514.5046 489538.6074 265477.1905 245008.315 218103.0014 64029.22438 123850.4592 56803.57262 187687.8861 38069.03993 83174.85881 32005.71277 101056.3118 70963.5303 83661.05376 26550.16315 40965.57676 71696.96141 0 0 0 0 0 0 94992.48395 91464.58833 84292.48476 86496.10466 85615.20194 66973.57472 85202.80355 65475.5168 0 27654.67866 137304.6601 53816.88091 31775.54848 65741.00809 0 85092.75148 0 74364.599 23531.22374 0 28737.8927 213494.9726 37419.54326 75231.05936 134667.9571 133745.508 109218.4056 33607.57763 100065.2133 73300.02283 51016.87006 40857.90554 92454.53065 19225.97057 96380.72939 91081.94352 0 24209.92199 13434.90268 87318.36778 80719.77029 0 81437.29279 54463.44023 77176.83501 83217.41821 155065.4913 73590.70518 134359.9701 81360.65357 81649.54599 92923.3612 50312.38271 44238.09557 46990.38874 76153.48907 32752.16013 0 34201.50559 106468.6313 82760.38616 147000.4004 35208.63374 57879.64417 48547.45748 38541.7806 73477.11873 0 23220.51263 37405.74007 21640.71929 36766.87375 41448.41547 22474.51859 98062.92764 63796.97019 55255.16801 41830.55108 28939.71409 46746.32129 0 73853.90565 80058.7059 0 0 0 0 0 0 64348.58466 69385.06719 87576.11316 87333.26784 93923.09015 74736.11106 81219.0831 0 74189.13736 102350.6635 51289.99897 101946.9121 53196.0483 67373.2767 116977.9519 85588.89872 112618.9715 90730.51605 44432.13079 61358.81401 38100.43431 76161.46957 95104.90013 11927.97674 53439.82457 78182.85692 60585.3435 42856.33099 96151.91475 88531.76001 46141.96886 84610.10616 0 200106.1782 34640.48439 63345.82939 93130.26925 78559.49833 48089.85389 65974.00759 77759.3643 93783.83172 51320.31063 0 73662.83935 281867.7954 100651.767 88899.69115 0 0 0 2-Methylmaleate 0 0 0 309301.0437 286348.5875 332931.9934 167371.9566 167937.0135 192763.4566 199591.0905 12316.30241 0 159096.9326 34265.57997 322337.6392 48494.45993 1254700.715 384566.9878 3059784.027 101527.0972 133185.3215 17122.76955 273313.1011 96866.73446 27050.00657 313873.5301 1315003.974 9467.73715 134066.424 0 34753.34401 255274.7143 163453.8872 321311.777 218217.1919 49715.32756 306128.6506 202936.7129 2663247.555 1618393.081 37030.03571 0 1111439.844 265630.2313 0 38638.45138 129681.1219 32680.87467 26835.92027 2273.291972 1377570.674 23565.52613 33534.39776 856759.6231 252433.0891 183995.4007 429939.7808 4842554.951 353369.0719 512234.6286 808367.6304 32003.50314 115080.6218 90268.48316 174337.8755 1306335.535 122802.6985 59559.95176 235570.0306 291704.0791 490611.4949 598569.7356 59597.4941 221865.1567 81604.45926 67924.93495 511563.565 243580.5958 75400.81591 4850.971095 210824.8257 347855.4359 46597.22751 14438.45746 226647.4091 143905.9448 0 0 0 0 0 0 771228.3996 1022532.11 979190.2878 247001.7603 260446.9171 200122.7329 330013.9025 1539998.599 3079101.119 0 562914.3125 250325.8323 0 0 622275.5811 355023.5042 2264295.586 158772.1777 0 323992.7328 7882.755846 900446.8923 43622.65067 105629.6399 577551.7015 595689.4284 127525.677 13778.72139 287729.2169 180689.052 924625.3295 60764.9136 301503.1327 0 513052.3092 381466.3511 110567.1459 17817.66056 0 203469.6824 185121.4902 287708.7251 313239.241 51287.72919 770481.6513 1563718.019 586337.5177 92716.88703 550248.6473 124783.0891 261212.338 194313.5564 71843.85221 50606.09082 376884.1019 53139.59421 90937.30473 246092.1739 25650.86856 115302.9211 664936.9245 708427.0985 324174.7493 213863.1595 143522.646 40543.10109 327887.3745 571081.7293 30191.62276 24310.93907 0 0 32250.26598 0 303058.0056 211243.9369 1274750.791 470895.8083 0 360871.7459 376227.7461 320427.1148 138962.2754 0 0 0 0 0 0 445351.1579 518304.9549 481174.1182 198080.7579 204611.374 179677.7702 190171.2151 111494.7009 67944.44674 506071.6391 125098.6122 1148560.3 77143.95752 1177607.274 857809.9116 14715.96655 902009.8646 88825.50398 11200.37498 46688.84515 31112.04019 200424.2752 159893.401 0 19583.77855 622629.0571 1274443.47 11966.56086 315370.8635 256464.4046 0 363710.1166 248282.694 547321.9139 18319.94608 220747.5403 0 223885.435 12519.55862 301708.9859 324092.3672 2601972.527 427829.063 255179.1473 168923.2376 1656377.602 308825.7647 141563.4138 0 0 0 2,3-Dihydroxybenzoate 0 0 0 10201.5777 10159.27801 11714.01459 11164.79994 12508.59553 0 0 0 0 0 0 6689.622115 0 0 0 0 0 11678.27943 0 0 16431.85571 9212.866344 0 10807.20601 0 44653.78356 0 0 7001.946945 0 0 0 0 0 0 8112.370276 8569.374055 9525.348759 0 0 0 0 0 0 10776.16403 0 0 0 12108.69924 27615.21497 0 6182.428708 9829.112295 10695.50477 0 0 0 12532.12636 0 34350.90108 0 21198.33563 0 13364.94545 0 11596.53684 0 0 0 0 0 28959.23877 0 0 8022.381772 0 0 0 0 0 0 6278.260919 10468.97174 0 0 0 0 0 0 14088.91775 14092.8536 9933.362243 13889.40102 12921.46979 11408.81934 0 0 0 12133.36047 0 0 0 28641.29225 0 0 0 10689.53999 0 0 0 0 0 0 0 0 0 23928.81583 10163.73458 11300.26509 0 0 0 0 0 0 0 0 0 23276.68934 8597.01895 0 14444.02603 14968.70847 0 0 0 0 0 16579.2541 14846.08362 7796.658826 0 0 0 7184.162128 0 0 0 0 0 0 0 6357.482698 0 8133.947502 0 0 0 0 0 0 0 0 6200.076793 9556.828656 0 0 15819.46844 0 0 5194.740998 0 0 0 0 0 0 0 6427.030513 9545.959049 14826.10687 16093.78453 11992.04461 0 0 0 28231.289 0 0 0 0 0 0 0 0 0 0 38026.2008 0 0 0 0 0 0 0 0 10224.40303 14273.79267 19920.76133 0 8742.926229 0 0 17064.64999 0 0 0 15748.05866 22730.49432 0 0 0 0 0 7094.931505 9970.167238 0 0 0 2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate) / 3OH-MBP (Mono-(3-hydroxy-n-butyl) phthalate) 0 0 0 10400.36687 7776.069296 7913.986639 20089.21737 17668.17072 20707.48763 22060.3806 7022.103997 6497.896558 0 4845.267263 15850.16531 5195.389709 102250.9696 9171.074076 43405.48307 9923.750575 21446.58658 0 16390.16723 34174.2874 7356.618377 65585.86416 31736.07575 11941.43392 38859.46499 0 3066.654414 17106.30199 21470.1011 7521.917112 15937.09056 5881.669869 6736.349903 3737.987362 15177.50485 18181.2699 24245.98047 2642.559616 69905.56879 23696.18239 5099.890175 12416.73631 10467.86399 0 7900.870111 0 23518.34062 4245.346887 4102.617182 14325.9911 15641.73168 20083.38625 19745.38351 63293.94447 19576.54173 26681.33398 28581.94541 2870.628788 43199.24204 5919.897177 45339.68177 25070.54759 20501.37418 10499.95127 37246.55907 30149.96046 102317.6592 19359.03336 18495.34271 20411.53313 40726.98798 4429.252794 24579.79823 20895.10834 19654.14395 12855.37865 20986.9494 21871.34798 12153.19335 11395.38206 17461.47552 20333.94894 0 0 0 0 0 0 11692.1722 13713.60224 11810.47413 23195.96007 21390.39706 18756.07973 25289.7426 5615.727684 47957.98982 13727.1531 15536.90677 12333.15884 0 19787.14244 30393.52722 40716.42783 30097.97376 24517.18719 3400.108335 23032.43511 3795.697104 21323.41065 5038.998301 25576.4331 37954.28607 14094.77026 25058.61257 6771.53127 18274.86609 16355.26327 19873.43468 2789.175567 20661.76308 4089.026259 20478.74765 44552.17365 26858.40667 0 25220.46615 61763.15818 20134.00025 21077.08931 27766.8059 16107.96378 23964.65879 26730.02302 18631.70095 11267.49345 22266.66707 78117.37769 64157.93994 17466.58105 18973.62086 4320.453391 7072.461189 9330.419541 5522.712974 50335.60335 13750.77159 31255.699 67315.07098 29523.42655 11211.07617 19418.23954 10930.52358 0 41821.43316 7779.680066 3563.502807 0 0 0 27180.14935 4882.021424 17360.65041 19622.25368 11913.49121 11341.62371 10605.39674 15946.00063 3187.527756 18172.45794 21178.35481 0 0 0 0 0 0 10025.21217 10069.04041 10461.63909 20661.42518 20234.66718 25086.60054 17685.64448 5959.162658 19335.82838 24230.90795 13818.56055 59069.96196 40063.60624 12903.95831 25063.71762 5127.929809 8567.352785 25215.39394 0 14901.72003 4026.05094 13087.34801 8506.796345 0 0 7342.243945 14234.9873 7443.054478 21838.38193 31128.87255 9533.310203 29348.50139 18601.14746 51859.03912 7936.512186 29747.71929 15976.2426 13806.54311 7477.766953 51159.99938 23048.02499 17823.50819 6614.575397 15632.49077 11662.26976 27110.20745 21423.16003 28438.75889 0 0 0 3-(2-Hydroxyphenyl)Propanoate 0 0 0 74515.13176 67602.16992 69466.87772 114608.6527 119806.45 144472.0058 123983.9977 79773.64228 28929.20014 32537.08372 0 133495.6924 35925.93031 352263.4141 121676.2772 823418.2418 46994.66956 125144.4739 2523.700556 99762.56447 96112.45828 14857.99585 238802.499 426429.5468 13602.22275 27590.83636 0 17214.17745 126737.8536 112500.9232 74822.31556 54672.01413 2712.968543 28227.72915 2999.996427 116279.7803 208689.4833 85263.43492 14664.44505 302670.397 136118.4538 12404.64735 59334.51928 69106.54756 6153.954343 13352.85854 4861.787996 297807.744 14033.63538 7166.72659 51290.58491 96923.93252 102662.8553 246723.3572 404233.268 149801.0515 176495.9702 202773.1816 25964.87278 139858.8604 25668.71338 131966.1992 199258.1358 83621.51349 25904.82795 132078.2255 149265.4354 480825.2169 124488.4883 122817.9168 69231.22056 160277.0198 13903.53455 49693.42879 106775.0421 74740.20817 0 140634.9905 79234.40071 11999.72422 16947.70135 102332.0297 70100.20532 0 0 0 0 0 0 75651.01694 100556.6003 104512.1607 112052.6071 123364.5483 107701.6284 113818.3805 56382.7879 450307.8674 3652.14815 158715.8388 149426.6063 12629.83644 28287.0015 218561.0523 107099.3883 315907.7375 116481.8636 22624.41396 160128.4572 11016.47556 232896.7806 37914.92616 208861.8109 247436.1351 159755.743 90246.83228 8344.29621 121467.5862 100702.0885 265584.8956 0 120531.5329 7280.618226 88273.61967 142735.4239 61694.16765 4480.898267 37515.87266 26012.77568 99283.18508 162649.0829 173156.6429 60663.87281 266821.7155 262210.7858 761113.667 73197.28238 270897.1864 75723.75171 73660.046 95010.19484 91292.69192 8794.611809 21939.92417 36134.73766 22046.47442 152520.7763 100466.2047 159062.0509 274458.3057 228774.0281 61488.14443 60907.13578 62636.3053 18173.54321 80503.79687 51061.61115 21397.12605 8803.957117 1624.500649 11152.58806 50535.29478 2219.461037 101868.1494 63090.90357 104207.1954 76173.7709 2592.437396 70509.90485 13946.26225 112801.3743 76959.25224 0 0 0 0 0 0 64519.01716 71304.4942 87513.76094 149771.1034 125261.1756 139752.5185 117781.3785 55420.78897 70172.90789 137962.9107 88634.95633 290663.0053 59461.22232 293808.034 100362.7583 31482.48323 150727.0269 113573.711 37627.61863 63206.34527 25766.7708 70103.01998 148495.669 7451.115098 30490.67631 92492.64103 104643.7737 4737.066719 137036.2488 138472.8077 33079.95144 249804.7103 171479.8877 709389.274 3235.747022 250314.2214 6013.377212 83092.19572 26545.05109 185271.1188 129983.5222 224879.3417 41118.84641 30371.63909 68307.46722 200245.1463 120866.8362 136262.5467 0 0 0 3-Hydroxybenzoate 0 0 0 85098.84843 79058.23642 81168.04937 58925.8657 51975.35018 0 0 0 0 34839.74175 0 0 0 0 18660.66021 100132.0749 5749.165928 0 0 0 0 0 0 105470.5222 0 18298.31737 0 0 59525.35591 0 52819.94713 0 0 0 0 39872.55531 91005.41688 0 0 108697.1565 0 0 21688.01163 20402.77722 0 7942.705388 0 0 0 0 118580.4855 52125.03638 0 13191.45454 21648.63347 0 0 40077.88649 8710.343893 0 0 0 25764.63653 0 0 0 0 254888.8862 0 0 0 0 0 32988.0392 53629.4769 0 0 0 0 0 0 57964.55112 0 0 0 0 0 0 0 110584.0403 108314.1095 117451.8104 56485.91194 46580.20887 0 0 0 8261.932357 0 0 0 0 11175.33225 0 0 0 0 0 5746.854137 0 10829.97806 0 0 0 0 0 0 60754.71057 0 27814.76994 0 0 0 0 18495.99687 15993.85111 0 0 0 0 0 0 0 0 0 0 0 0 6894.405205 9289.181551 50457.94162 0 0 0 0 0 0 0 0 12685.3465 93992.53841 0 0 0 0 0 0 0 0 0 0 12054.04832 0 49266.34526 0 68915.97528 0 0 0 0 54068.52883 0 0 0 0 0 0 0 64047.90037 60773.30246 97282.83794 59985.64355 49527.17574 0 0 0 0 0 0 11420.1697 0 25549.16092 27071.43085 0 63877.54358 0 20278.00332 0 0 59146.3195 260136.5095 0 0 49117.37581 0 0 58356.34413 0 0 29054.98783 15815.32012 73476.67363 0 21614.05873 0 0 0 26094.73073 0 11628.66984 0 0 0 0 50046.55897 0 0 0 0 3-Methoxy-4-Hydroxymandelate 0 0 0 108933.303 108603.0442 107115.1469 148704.2783 139432.2173 236408.6927 232395.5404 149061.3903 117126.6341 202197.7062 82692.18992 351829.8943 218409.5223 376863.7987 117521.5292 258642.3016 204885.5667 213401.3431 139042.2682 194460.3765 160057.4648 214602.3733 361581.0808 292319.1694 170249.9587 154211.6464 139897.4816 108889.3461 143552.0121 211628.1852 103995.6534 197820.3914 95675.11417 97315.93515 30394.17728 346830.1458 194381.0167 301727.7395 82140.9215 237688.8414 218281.6881 157381.8894 149295.6453 127864.0905 142356.9665 74352.49817 156276.712 234256.3673 160331.6913 143653.6341 131346.897 142043.4638 187407.4159 157747.2405 409214.8008 169289.2206 304878.8773 283163.0757 173469.9477 153929.5473 105907.8911 143005.0542 240445.7342 193070.1012 61015.49838 229744.1079 174432.5159 281532.4734 199542.0417 111257.4834 125373.2771 149492.0013 146006.3828 319984.9621 148112.0445 210093.7297 104030.5466 227148.5244 228549.8175 70779.60337 89498.83955 144687.5482 196171.6701 0 0 0 0 0 0 114194.9732 130297.8406 117220.0619 139037.9466 140661.551 176476.2087 225874.2572 130140.1121 407570.1536 110152.6407 260655.1289 202927.9978 201719.1497 214638.6408 176201.8596 176790.8529 365660.8676 218544.0956 98991.30027 173400.4059 149197.9923 158273.0819 164311.4743 203820.0363 364821.5454 253846.8218 213253.0535 132867.5205 127550.3401 178182.6516 181548.6947 74050.28314 249855.5668 79762.27636 164905.4264 171325.4734 232223.416 128053.24 113623.8558 155055.0542 169386.931 196814.199 191217.0951 124391.077 179510.8112 199994.5396 266886.4958 228709.0065 197317.6548 170759.5711 171439.4129 111972.4369 171241.0633 119392.7064 123437.9341 159795.7728 130151.2372 144620.618 120734.661 205855.7438 151441.3715 194137.1983 185770.4545 156790.7444 140461.8431 207769.2664 118408.2393 105939.3624 92160.78954 141602.6887 74852.52763 159836.6793 126685.0966 110999.8222 109568.1119 174583.9116 156372.3764 122271.5197 93370.42442 130706.2295 41341.66973 125629.9625 188347.7675 0 0 0 0 0 0 98754.46575 93678.72105 122404.8157 135420.1672 137125.1251 214629.5452 203319.538 64356.48505 163639.9621 219453.5508 138997.5018 418280.9217 160448.8669 165368.2883 206230.5206 111198.0336 217454.8092 204174.8787 220626.9742 162317.3158 128429.1561 224630.0632 130577.494 84134.33854 226814.9214 143481.5193 270763.0189 190846.5468 146176.6442 227172.391 153637.914 206459.9888 361393.6896 178131.7684 164644.5776 176823.5008 110197.1292 77758.25029 181797.7174 182121.6202 249179.4658 306289.556 120766.4095 101760.8818 73028.33541 586424.8899 127394.7156 227435.3344 0 0 0 3-Methoxytyramine 0 0 0 479102.9364 478219.0934 463969.2906 455542.4127 437940.3781 449357.5424 468707.5447 458355.7614 430289.3589 447291.4939 432665.5587 436259.0499 461925.3888 426989.4457 427116.0292 411897.0584 403390.1782 414644.6032 433472.3014 416189.6736 402403.7932 420695.0614 441059.6066 398668.9894 404630.8241 381993.8178 412347.8353 387518.074 380756.0698 384830.8223 371647.2928 400655.6342 419267.2001 431399.5913 412270.415 390176.6022 393109.9212 403679.0216 407603.3027 414827.4833 407022.6477 430612.0483 418001.2322 402080.3724 393095.847 424672.2614 400608.5646 439859.0842 402359.0677 398393.8391 394654.5593 408416.3559 405320.717 400687.3792 390828.6338 406573.0359 383898.2181 382387.8027 419466.7451 404756.974 433787.1949 400501.6928 416410.9929 419176.2564 432282.3428 421701.3247 408259.9326 391478.8564 443199.3152 416192.5782 427362.0898 394748.7088 413078.9999 401564.0239 419349.4491 401950.0626 400850.5213 420588.8494 408240.673 399695.8414 400088.776 436205.721 381829.3016 0 0 0 0 0 0 342183.8105 534711.446 542032.1558 484312.6436 503070.0337 417705.4338 463589.4295 478322.1694 456264.8949 459120.2218 450481.8041 462192.821 424119.1029 423987.6152 461858.8358 282485.1788 325425.015 482024.7538 465398.8718 433706.3385 452700.0672 436616.4118 439037.7318 428907.1996 418004.8092 416912.1317 427014.3161 427377.5001 433926.5959 393053.8734 426182.7408 391438.8712 396657.4664 381177.389 327737.5405 346291.0594 368781.0002 389757.0197 391979.5038 371698.2373 362802.4726 342857.4567 317947.3577 279762.4688 333920.9377 379544.6158 362718.2956 330882.1796 359797.2487 402547.1721 329069.2224 353801.0673 324991.1603 378673.7817 380552.7073 343991.784 341356.2966 324912.3512 328674.8011 320593.4341 334262.7273 323695.8305 334262.8452 362601.2037 341503.1388 347826.282 366851.4393 368497.1132 348361.1782 188812.704 343608.288 358121.5682 360885.476 352361.0559 354226.9461 361701.7882 365246.4954 263937.7185 393917.5449 402204.559 442147.3003 402713.9572 477411.444 0 0 0 0 0 0 481908.139 629225.861 592686.5671 557787.0866 507757.1569 536914.9713 475358.5658 453920.5145 463286.4143 449610.9144 523235.5255 500446.5623 519022.2066 500256.8595 436288.0515 400501.6946 432866.9337 430348.407 427383.992 431718.7456 456202.2264 411467.5351 417389.2665 486178.1605 409039.3743 433911.2438 460994.622 439045.6272 437898.0932 441718.2274 449355.8416 429284.8901 408533.2242 453241.799 437016.1141 431444.0661 321560.6575 319157.1955 408851.8424 456140.9898 429603.4688 440016.0332 405007.2257 395672.9644 316004.4622 311436.494 487441.7774 476569.793 0 0 0 3-Methyglutarate 0 0 0 176154.5922 174596.9979 181748.3795 377029.5189 374709.9494 120244.3226 120765.3821 43997.26106 56583.48379 29152.55957 11903.28341 103749.7497 27965.77279 557193.7044 166883.8044 369156.0981 61701.07737 109141.2714 11793.08271 55989.48428 313676.4013 25825.75673 1952055.09 389301.9162 13964.36129 43080.55546 10817.72625 9134.873572 317035.7791 92558.38849 78948.97466 64034.74436 11192.9865 31968.58885 154333.2349 109794.2966 253701.1448 109423.3039 12022.92322 284612.451 141322.9857 18450.98931 74054.85992 61078.03924 13933.01352 22123.17422 16953.95783 276889.7372 18657.65605 22466.2537 75656.84358 333317.096 110611.8561 281128.1129 734839.4429 99025.23968 238973.4566 321416.9945 15868.7659 122135.1039 41753.6306 103288.2154 279552.8809 116248.2585 252341.2999 175694.9955 308063.4587 261868.7104 127979.436 218340.3043 45373.77146 98158.25674 33217.50203 107123.55 247803.7886 116451.428 13532.57031 131331.6905 134383.6133 26446.76469 21028.48948 235213.6636 120204.371 0 0 0 0 0 0 137845.2874 215251.0434 216836.157 343682.4045 404517.113 91212.21288 98868.38021 87359.50001 272350.8302 17150.30252 193321.1269 73672.59513 28561.84861 34481.09957 128926.1179 115149.4708 216561.972 102491.005 22018.5365 71127.71711 12326.71543 122646.2579 23242.3096 117236.2707 272457.439 196633.8089 89027.73401 12920.75577 349584.6738 86506.11274 173092.3431 15154.35457 132040.8313 13952.8033 97597.78191 84764.57676 84307.61979 15074.10938 18412.3977 91646.05952 97149.66844 348952.2161 113988.5711 41176.59464 150616.7701 174140.86 1463874.422 68645.43904 619226.4208 104959.1769 104880.3449 343675.0053 76402.19988 16314.91388 32559.78354 66057.72924 46493.88566 374770.5173 56943.36308 97404.22631 491346.5932 719019.9135 95363.0424 58479.67304 113419.8336 18990.25609 126863.5203 84035.65914 16135.70718 15099.50506 9494.233934 13131.82186 72347.64806 12444.86477 292901.5342 94931.15632 142264.7518 74676.75078 13079.50155 128913.7458 27272.00404 327957.981 97550.66508 0 0 0 0 0 0 118119.2475 124764.9453 241102.9728 426598.212 423237.0527 118730.5766 108531.6175 114507.7651 124884.9959 102294.331 88091.48336 365861.3486 51931.97209 298255.3076 238551.2465 17966.53676 343484.6671 114610.3709 21814.77009 147369.5705 22216.88356 101083.1107 182367.3439 8303.20985 22908.27892 205397.4838 148349.3474 12637.14249 359615.6409 111170.6913 22657.09258 223839.9094 88928.44203 582263.1385 15403.21574 236794.9954 13581.65274 58845.01849 27455.38861 227043.9773 61756.81986 229887.9828 78606.89603 74331.3836 49064.14697 204389.3121 357502.3077 102302.0947 0 0 0 3-Methyl-2-Oxindole 0 0 0 26424.91549 26910.56876 23950.17453 32759.93216 37349.48351 55243.11302 55577.99838 30943.56392 15855.6545 34666.8016 10422.52725 84269.7927 39161.46032 77603.19202 29732.74886 68333.10035 34159.81011 54226.99121 16836.31198 56070.4446 110462.6621 36621.71151 78540.60043 76747.69669 26882.44917 56221.6882 18834.95577 15902.1536 38964.27555 59532.30942 29533.70969 275537.9232 15524.53823 17934.04679 3608.481612 82627.57543 29829.85171 84614.11033 13282.22498 59500.83345 52921.76348 26373.77434 40101.57115 40390.64555 26635.79226 101240.5269 55144.18146 45119.45418 46214.9427 37682.80997 20911.43057 32673.83433 53469.7573 85120.87697 58949.20889 32582.22282 77668.97172 53212.56094 45874.28431 110581.7557 31130.59055 52294.74068 42224.423 49346.47387 24516.02954 53197.30781 51185.78396 75777.84992 36773.73752 26862.6237 27353.919 104584.2598 37594.4459 56217.35168 32685.94532 48283.8346 24105.14884 38670.32933 27227.31066 50453.70601 16177.5245 31248.18522 49548.19508 0 0 0 0 0 0 31750.12917 25788.13595 28223.20314 40492.78782 39088.17395 41674.20819 61551.03986 17267.69812 57162.08611 26515.37227 91601.37969 15865.93937 33679.80514 55874.75157 46701.60822 62167.25533 44753.84807 53498.18185 20501.65904 37423.96571 23941.79257 42052.3691 27223.72675 64827.18829 93284.76579 92016.14134 97025.22669 27670.89715 31641.7036 50643.80204 29240.05503 14044.11801 35841.91658 15408.89578 30565.10362 57520.16297 58402.83116 29783.00158 15744.0783 50836.53983 43875.32919 49309.05853 49418.92614 34407.92517 35424.14537 34271.44716 76921.0249 55286.17721 74791.06859 56556.82291 51441.18665 32728.46526 33444.7306 37749.13786 16469.16248 37523.42771 14373.62551 26091.32716 36025.73718 64127.26655 59774.8782 66141.91167 29958.17308 42636.66242 29596.15718 31847.65413 38827.0154 22328.36898 12649.12564 32114.79322 18391.92105 31015.48766 33776.04895 20438.46665 30121.49593 48159.38436 21624.93937 28878.01132 25086.49295 42404.44234 6643.439624 32270.99336 48754.19396 0 0 0 0 0 0 17859.89053 17371.20901 16894.59189 29700.8893 28460.58204 39544.39105 42092.25221 16880.02874 32025.45135 36642.24005 28852.14938 52659.35018 27490.73561 36425.95556 44891.93555 12489.62398 84340.55268 39096.10198 27802.5839 33125.59945 11741.09544 35422.29275 47813.15357 11388.08101 28625.19746 48557.46378 25367.46732 19557.48317 27871.20505 52072.3875 30968.06145 32376.20002 49099.26534 60183.92212 25296.3955 31541.88444 62410.92633 19689.12034 41914.61531 26880.77961 56325.27429 61361.94149 27742.87553 20185.45892 22064.06137 92616.61449 28251.58684 47835.79035 0 0 0 3-Methyl-2-Oxovalerate 0 0 0 55301.27314 40530.33004 64842.08485 30092.08817 0 73583.7393 69951.0253 86412.78499 44145.29757 53102.31168 14434.03038 107746.2865 135465.3179 348567.9399 149564.199 172264.884 26326.34691 75038.85117 41197.79809 60658.34807 82201.3135 45926.20995 44345.98598 188765.2539 84613.10001 190192.8027 39715.29073 37995.59501 0 84744.77868 67837.17366 0 19581.70513 22105.32172 19166.58144 107545.4547 173226.1583 120122.5105 30097.26318 78378.67712 78594.14123 59380.41554 109876.308 39335.84304 24160.61134 67722.47071 32419.69722 108548.074 215232.7502 59057.68487 20679.63045 0 68631.61395 29182.77933 90724.70796 49846.29594 79850.85519 72822.2432 133654.9865 59915.84494 101704.7049 53030.78943 121644.6965 59470.70622 33783.34316 65870.9595 91318.23737 142830.6897 99281.55408 63090.89439 47917.36711 56805.53853 64474.05152 100099.9087 0 66700.49375 32650.81741 311239.2339 65856.86944 113405.5278 47984.84732 27529.52999 59151.79984 0 0 0 0 0 0 63640.91087 44403.23627 54352.01096 0 0 70710.85343 82776.544 49601.04344 135701.4284 38011.98282 63802.25985 111625.647 44855.07509 144329.1807 63147.2522 163042.5354 120803.4595 82826.73419 21973.76066 48037.62547 51889.817 86187.58884 47562.88898 143388.5557 143805.8842 61302.31002 97036.06954 50022.98489 0 67381.64975 137986.94 19512.6247 58358.29059 17708.10023 73893.50694 140371.54 69892.23308 109711.503 11728.05085 55661.17469 70542.56938 44230.48917 74143.62911 115716.1227 98017.82762 103040.2223 140765.0605 105255.5003 55376.93404 131775.5488 127105.3168 0 67640.25101 291171.495 45090.56557 40755.46305 31583.26755 118824.0794 56668.23185 70641.17505 36417.32962 45659.44233 93875.28363 81839.61667 68352.65198 63900.50695 79060.41974 25844.11503 20021.25148 15599.59922 43988.74998 77671.70833 21142.10093 59872.65832 0 76044.54169 74398.46127 58309.08273 93068.06889 86347.7291 25962.13656 0 83620.99415 0 0 0 0 0 0 61841.36798 51991.67763 63581.51763 12557.78945 26684.03434 76942.39857 75681.1825 23113.66688 71214.63926 45936.52655 26455.28384 108107.4697 72009.69889 147386.8954 66881.60628 65862.31612 56118.45075 76560.62343 123887.0495 52743.99494 22495.03124 68980.05516 28197.63282 25136.434 79657.54205 33571.88893 83217.7281 66603.24677 0 86833.03309 49180.80445 116404.0547 102039.9709 217793.432 40760.8506 104979.0333 134177.0225 32305.664 143199.5412 89954.41953 85749.39391 79874.90562 47242.15035 38973.09395 33355.80081 128534.4206 30502.61181 72106.20101 0 0 0 4-Aminobenzoate 0 0 0 23569.34546 20747.70112 22156.21915 54091.45395 55467.99951 72619.5095 74868.33935 31367.98786 13081.08446 70872.60574 13114.63896 165579.4201 33053.30569 152937.3414 35718.44518 34316.45263 28645.09032 76161.3647 27543.13383 59307.57811 51769.47084 76798.95907 115478.5888 624036.9123 83761.27261 54996.46405 31528.83686 9405.008515 54734.97151 70764.20264 47886.9069 34376.04975 13728.14229 33356.79665 0 68969.06444 45137.81898 206599.8972 8462.034297 65371.72222 72436.28052 29426.62685 42620.31557 28011.94621 26431.02376 84546.18381 29746.95223 34671.04748 68835.15741 92560.00426 23974.74574 55386.54187 71380.08942 70364.96965 239679.3542 24577.22836 88494.01338 36587.5889 48722.75229 64094.4922 33051.31503 135195.2451 45808.69806 96679.90078 21387.61649 132820.0659 96248.95814 113533.6763 56723.10899 28090.60679 98977.68917 62752.6326 82945.21819 103706.6149 60882.27058 102865.6465 33851.38465 59079.72329 130825.979 73041.91007 15376.41288 53045.6158 102792.381 0 0 0 0 0 0 22154.11415 26898.05194 29235.69643 56091.04858 54463.94468 67857.65987 87187.58109 15995.8494 70973.17754 24711.4618 146532.4301 22491.26543 19039.52345 116533.7072 54128.16186 196351.4481 47265.89171 73355.24636 20908.3936 43047.70185 42763.89679 219139.3068 16671.36786 85530.54383 98292.25749 145787.7558 80526.38732 118229.1876 51187.78906 66336.19034 36983.70944 12516.39324 361932.7615 13545.78244 53132.86102 77069.36665 55159.12313 103216.6964 23662.3053 49406.07391 61946.46574 56176.33235 237924.5239 84144.63717 42504.48572 124980.8888 66968.74118 65200.37474 44867.71687 88684.86022 77484.02794 46310.09727 43565.62617 54330.12979 22597.63708 24758.31306 15600.21219 22267.03651 89576.57013 338891.2151 39379.4713 57202.08061 79704.02251 78220.88427 51803.7464 92236.58647 83789.35643 41200.13055 11311.90496 30128.51325 59929.27332 52694.62958 37302.97077 126957.9719 45342.6998 85124.31833 114371.5933 49311.9548 83965.47653 48858.12813 6507.66758 57102.6979 94194.5828 0 0 0 0 0 0 19085.54664 18791.28164 20957.1923 54862.74335 54042.70007 78698.58199 66507.91924 17363.73439 125165.9196 58582.17131 80709.40817 43746.9748 40897.988 28893.57334 59994.36016 48175.00216 24299.93753 72569.01588 65091.36489 93294.82196 12084.94561 21338.84616 46204.6569 16406.75079 151429.6129 17689.11024 30720.77771 30871.94412 55824.34621 78059.27374 39087.90554 93760.33875 67448.29368 36809.92009 25027.20866 85429.21333 63303.1635 24475.31349 27550.54004 42973.58318 105885.6872 21001.97202 58663.06379 14767.73007 19649.26018 64376.70907 51564.49104 77959.5106 0 0 0 4-Coumarate 0 0 0 4993.595608 6140.748388 5383.611923 8066.615481 10483.75961 10859.26607 9558.059779 0 0 6026.451304 7652.142095 0 0 0 0 0 0 10180.63342 3840.615563 13703.32695 0 0 0 0 0 5323.188291 0 0 11132.37222 7958.305113 0 8094.406563 12159.10923 6061.10357 0 0 0 8938.90585 0 6829.356924 10149.13575 13531.06324 0 0 2905.754595 12766.80571 8329.296854 0 10670.06695 20724.84414 0 7277.627429 7338.881064 25312.7628 0 0 10610.47767 0 0 0 7621.393532 0 0 10932.12213 0 0 8978.067328 0 16360.64914 0 14627.92388 0 6514.75645 0 6952.819516 10102.42603 0 11349.58809 26659.59715 3695.878984 0 6289.884498 12202.77973 0 0 0 0 0 0 6740.489941 4867.023434 10008.80477 11044.53042 9616.189771 8044.523762 10074.9787 0 0 0 0 0 0 8284.494031 0 16994.55071 0 8463.217778 0 0 0 0 0 0 4535.777088 0 15297.84022 0 6067.176548 8753.771886 0 0 7563.70113 0 44877.3301 0 0 0 0 4067.750862 10697.21945 0 27500.44293 0 0 6736.400876 8665.714933 0 1867.672238 101222.3908 86840.13 7386.139132 7411.032937 13821.52255 0 0 0 0 7202.090314 37869.86636 31933.56634 4288.917144 16649.01566 8032.747652 0 10866.9604 0 0 0 0 42053.52755 7479.273337 5012.814454 6879.325055 6699.928388 10006.51153 0 6532.62203 0 0 0 4057.921188 10684.8363 0 0 0 0 0 0 3807.066197 4684.380725 5594.518047 10586.8881 10271.06405 8710.956569 7352.733273 0 8271.707029 0 0 0 6668.66226 0 9051.51544 0 5261.006804 8745.169773 13049.4779 6612.73344 0 0 0 0 6233.040372 0 0 5476.384304 5711.662919 12797.87627 5801.1601 0 11819.75252 0 0 0 59350.63243 0 5664.217563 0 12827.08063 4701.818022 0 12504.55824 0 0 5846.570568 12453.85445 0 0 0 4-Hydroxybenzoate 0 0 0 27782.61462 19595.24554 25406.25095 34989.3163 33721.8585 54658.07591 53403.96252 41517.6664 52430.6356 26023.29212 51579.16298 45304.03241 54418.64109 101814.7011 47807.22978 50631.59492 42568.86024 46440.84653 26277.81128 142935.8635 70845.27581 34770.82115 149492.0068 76287.49277 52705.04244 44111.41108 27532.23056 32241.35203 31175.33062 52757.85414 43974.29954 42057.42933 72275.69228 16562.27963 8917.947126 21971.74072 51819.57486 53539.95015 23285.51451 35187.28605 53586.59922 33952.82115 44799.80964 229338.8905 83739.56857 15368.15785 37393.44065 63932.82795 101907.7456 58203.46575 23827.04798 31045.59801 54891.92695 56701.08364 34772.26086 82435.38357 31994.15357 45844.97105 151385.8758 44687.55751 38249.51685 61132.95274 59834.97734 65826.20196 13502.50855 58497.02863 120193.9365 102214.996 72591.95878 59630.28452 48652.61806 43462.63449 35848.46091 52817.23388 40154.4966 44151.98041 31162.97267 54087.88406 45744.15919 33971.31477 20482.1583 23803.82284 48215.17183 0 0 0 0 0 0 26234.06414 24208.97561 32714.28148 46566.12349 33077.04715 52334.3727 66610.55221 30564.69083 38463.48854 41421.06635 48682.39919 50315.96439 23152.56748 44885.42025 188200.1221 57943.47855 34670.29403 53910.66634 26581.04399 108552.7917 30775.60086 51158.06794 31415.53586 31743.67827 99667.29334 45252.98216 124502.8541 47648.9569 34476.21885 48383.08811 44958.17872 18041.71358 68148.30496 28165.69766 114329.6586 61568.40434 41660.28131 24637.9905 23496.57948 46799.57617 53247.66313 51315.74206 78274.71409 100608.5345 60265.91516 54224.90934 159101.1877 51378.33432 34372.88479 47582.29939 45596.04983 28077.02503 38795.69867 61124.31994 23017.67615 17499.95641 41007.39205 76526.45211 223577.6644 105642.331 48370.09126 43211.05579 44060.91574 41931.24914 68108.75788 45462.82963 55056.00163 34163.60164 201735.46 31317.76099 181498.5171 63817.39743 37429.11417 36868.44127 15952.45151 47679.01528 23184.59794 41101.09236 37673.45875 31546.30676 5894.472222 33166.82662 57461.61083 0 0 0 0 0 0 17991.88708 6980.950293 30955.6504 33413.49949 30353.75044 50361.76128 60100.0262 67766.40012 165976.3732 54241.89154 18933.91444 39833.07303 62498.08553 43996.39518 49326.0602 22312.57754 33046.83141 84820.28036 88077.2142 128272.3498 42393.97882 24274.18824 40181.65166 43088.65451 64248.51723 24005.8971 71472.15921 51362.51525 31111.07484 75573.42586 52943.28898 76806.79262 231107.1029 66479.22542 42263.27603 65072.47028 27359.32359 29870.30524 61063.88468 43906.47107 78222.24067 64193.35264 27514.74429 60441.32969 22785.78396 24212.34915 34923.49636 55058.97762 0 0 0 4-Quinolinecarboxylate 0 0 0 42690.73776 42044.43054 41503.56956 63156.68111 55152.3356 24745.95983 29302.91474 5501.684995 38897.7935 0 4493.622435 22485.45698 41714.6108 13905.15238 4290.531217 18564.54362 0 27393.57483 6457.913269 34378.21023 20028.118 10534.23763 3975.826163 16188.5858 43565.02123 26523.57242 8818.334973 1501.860672 66240.83729 25785.5769 14612.48265 14235.19944 5417.819755 70822.49307 0 25031.73786 24378.94045 9679.472829 0 8192.846021 27509.51349 12882.93545 43059.7745 8527.468362 12413.43481 81987.9719 78127.74965 12252.27205 13977.58042 23362.81599 37333.4816 62514.21823 21360.99283 18138.57834 87566.624 0 71598.43905 16172.91365 26824.97958 14400.5672 8826.636592 2506.993513 6603.586661 26800.33751 18434.94142 6871.907732 5532.802463 49593.1192 7440.447833 14413.41865 65333.79315 14290.73061 14167.90489 23565.77359 69942.84953 39262.65874 1948.590254 19606.12729 166534.6391 0 12825.74053 69449.86 35732.23785 0 0 0 0 0 0 44402.91148 40933.22954 35509.87351 49996.84615 51742.028 21789.20841 23382.63656 45560.21377 30664.00099 2199.02667 29624.79397 7719.509347 30169.65878 0 9958.626871 9721.084147 23321.0891 20394.4087 5100.32234 9840.12134 10743.79069 31031.41887 21691.01177 10942.75951 23950.69198 30789.33987 10583.12749 9548.269066 48544.42791 17118.6578 29705.58572 15783.88465 19281.94528 32505.47665 0 8247.516317 16493.9271 19228.94514 12862.8488 7867.854246 19202.91714 11673.7025 2871.362169 27736.43869 0 6490.28797 7264.53775 9377.071028 0 20616.44344 26630.12752 50187.40523 22230.575 15452.70647 60252.77669 16097.95817 7873.377412 13198.83877 13995.79219 0 0 0 4283.348874 24889.1427 5226.29915 19319.11358 794.6780123 7185.677517 0 7192.952297 2277.666811 13835.74284 16965.25043 13760.66704 45419.37351 25313.47913 25718.60292 0 27384.63337 8382.3153 12013.11864 46424.41698 22480.99977 0 0 0 0 0 0 33525.20717 38194.12361 41383.37978 57831.97951 59926.41598 27300.58876 30780.96435 117171.1407 3374.457777 104062.2948 19304.33231 17611.21915 7837.958563 15547.0407 19197.86728 0 14810.46219 28862.1001 79296.66006 3683.750195 22208.1758 21942.39633 21136.9252 3862.257974 9371.583893 8388.861181 38734.98993 6597.441187 62578.80059 31532.43816 14202.29175 15118.60504 41705.06384 0 12896.58492 13392.75375 32539.8198 20938.01457 59183.64852 22336.13287 32085.69716 25531.26346 0 5082.662804 22182.95092 66367.90777 65807.85749 27754.11844 0 0 0 6-Carboxyhexanoate 0 0 0 286757.247 263370.7431 273562.4053 414667.136 425452.4331 347775.8471 332825.8865 101162.1584 36145.35301 60017.57826 15224.41626 327617.8358 24002.20898 1335545.987 1110647.17 1044050.856 119338.5148 294481.7513 0 316644.9597 407161.4759 30162.09874 473389.0828 751523.7056 14841.60703 239632.1412 3640.929258 27697.69606 391089.8238 271736.1265 146202.2647 133848.9059 22046.47395 45023.54311 68393.65625 417715.6813 555006.6665 121363.4055 12928.66067 938265.2284 353459.5901 31984.19125 167665.33 239541.4938 4097.342803 11149.48456 7946.298635 507846.9667 12675.84523 15118.23755 175766.7669 358435.5174 275035.8989 917865.6557 1512186.951 425409.0748 1145012.855 420854.9484 52666.2339 392313.3361 68344.50394 397235.6832 493450.3421 297724.9568 192926.3167 447739.9082 610429.7766 2145674.861 429522.1847 208654.2163 385120.7622 386991.5879 24318.936 825743.5183 393852.727 317501.1561 6555.132801 668507.6498 428236.6929 26582.05278 41903.88411 391629.8976 290663.5076 0 0 0 0 0 0 374192.9686 370425.6999 373771.4956 451317.8126 481280.7648 217979.2176 278500.1863 147280.7113 731841.135 0 613643.5842 116223.6374 14116.60853 32173.05452 851887.1169 576302.0676 583655.8204 287721.7385 14692.95728 208320.6698 6367.391304 305454.6192 44984.12736 708313.8545 1212189.135 568381.8364 217732.7506 5185.742784 379570.7214 209003.5225 347555.2613 10993.22166 467146.002 13705.74572 415684.1527 340922.3683 305846.233 5196.350289 55740.50786 466275.4779 272572.3233 328281.6931 366584.4413 108461.811 487078.5407 482385.3827 2164034.542 133946.2607 956432.6096 301495.7674 377433.9009 360686.0532 192270.6161 11371.6252 85519.30127 190142.1988 71592.65335 365569.5739 254969.8704 396001.6418 846317.0521 992896.3249 392443.8538 219619.3326 112750.1873 58741.86274 516035.6809 168177.0347 61986.74416 23185.90636 0 6012.463842 129245.4701 0 339360.8746 253645.9064 419049.7331 180649.6364 0 425055.9311 35775.07899 385261.9161 277789.3308 0 0 0 0 0 0 260822.2834 252778.9743 384154.0655 462403.734 456001.5075 323494.6592 270133.9186 281209.1699 276930.7128 261563.0057 510751.2079 639660.2651 204243.6322 613205.7541 1225982.128 25951.02305 365725.6503 329356.5938 14545.51087 281277.9405 45388.57388 343064.218 577476.7388 7999.263905 4545.047104 188278.6881 339032.3147 4452.424304 460831.5193 288300.2147 34410.79206 364807.3964 401546.2737 1150972.25 11890.85248 341322.1292 8840.149348 288766.4818 53550.88698 539755.8062 249237.8414 503584.0881 97962.29767 149165.8417 251891.4603 885475.1383 387517.2473 327370.6938 0 0 0 Acetyl-L-Leucine 0 0 0 22990.8541 20582.2843 19996.07143 38526.5233 35767.95628 46662.37587 46633.84655 54269.42168 6978.879512 66565.70697 0 33081.93601 31694.16585 212256.0139 18205.98039 144956.6883 22403.39805 46418.27689 9802.372511 38783.13302 57490.16411 31299.07415 15121.07563 63825.93022 39886.93954 64814.96833 10163.88397 11622.23034 42368.93346 52192.63362 11667.63066 35997.75759 0 9700.518406 0 72942.60604 65824.6743 28921.9192 8596.573272 49349.85025 51191.99864 11903.05981 17489.05613 12657.33713 12774.306 43031.21391 11702.11432 65286.97705 35770.9334 69479.20038 4925.482145 35759.82265 43436.26995 39469.64767 69549.91047 33477.33763 42034.38742 47056.33467 23972.21556 47431.497 41669.93681 29874.87448 63041.31308 43326.08056 10151.70817 16973.44878 45789.97352 23706.58499 47716.80726 7950.360754 18524.04342 49942.22721 12025.56974 41413.46386 41185.11859 43766.53708 13913.61781 21700.83215 18557.85373 82043.06402 9536.034546 39525.96388 45598.54234 0 0 0 0 0 0 16357.00954 27332.54765 29840.97376 41756.77779 46668.11053 41359.3839 47043.38187 25730.94162 32322.24838 16490.90675 43966.90701 52294.95661 30779.2015 56960.56684 30449.91992 63295.7019 19502.42112 49761.21398 9861.682962 16166.25892 17434.06258 66264.861 15623.40946 55709.87271 45227.5824 0 47156.30025 27048.79774 38826.90695 37923.06918 103517.2853 8336.259346 45421.95831 12237.76737 42981.15489 56118.26655 32116.86864 43672.73038 5107.720757 30703.68208 39803.68017 35449.08537 88627.55721 78259.37781 20390.60533 48847.88109 83773.93452 16787.25669 17742.002 226038.1242 200925.4351 29678.83565 26796.11949 35930.17304 10731.06118 17941.36563 16235.79756 23098.16949 22536.82504 99490.51541 18492.02344 19049.38005 40936.03909 41899.1755 19686.94399 27652.50963 28439.02877 4690.726441 3746.729562 9827.605853 33316.70681 84656.15672 8916.516283 53038.54652 35511.77671 34114.22745 17824.90899 19114.3059 65842.66145 16128.63899 5754.234812 37292.67784 43346.47437 0 0 0 0 0 0 18293.68621 17928.68441 24235.61071 38275.39063 43014.85654 53459.0145 41747.73192 22799.12807 50432.6833 41000.70044 24325.11217 65273.53699 31428.3041 164314.6885 59226.90562 26191.10596 73497.71454 51403.56813 10088.06125 45394.44381 4832.39607 47000.81186 12603.9411 7554.670168 45224.15768 48912.5478 40102.14379 13338.85237 40022.01232 50915.79513 44908.29651 113572.4993 66288.3096 134785.2847 9473.88295 98003.30158 29207.1059 44821.27654 45166.7333 48643.68509 59299.6847 26410.96534 17533.8026 7666.027128 35205.52998 50806.53315 38132.66501 55381.30951 0 0 0 Adipate 0 0 0 176154.5922 174738.5075 181748.3795 374369.375 374921.687 120004.6355 120910.1288 44144.4717 30409.15414 22104.99854 21049.5699 103600.5105 47566.14562 557591.7739 166883.8044 595369.9802 61701.07737 109308.2363 11793.08271 55989.48428 313634.9351 25825.75673 1952055.045 389298.9072 11972.96573 43149.35238 10854.79795 9134.873572 317854.4633 92510.52312 79027.55284 64059.35186 14780.25241 36260.58145 147114.7188 109785.4423 253744.0355 109414.9391 13197.10722 284612.451 141366.8052 18460.45733 74090.33316 61041.93687 13933.01352 23614.17592 22464.68497 276740.2627 28672.63309 22466.2537 127751.4656 331629.5573 110606.2987 281327.106 964584.8473 99050.58283 238906.6354 140703.5559 11569.89235 122135.1039 41504.90851 103364.3851 317731.0455 116414.8446 252250.8259 175665.0268 489475.6633 263463.1188 274310.1864 218227.8894 76740.23744 98158.25674 33281.52005 107100.3485 247803.7886 116573.5741 25601.60731 131494.054 134552.7449 41550.79397 21057.38499 235213.6636 120094.4565 0 0 0 0 0 0 156153.5734 215251.0434 216781.8079 343682.4045 404909.1062 91683.44359 98877.71059 152772.0083 272350.8302 14910.4496 193500.253 73672.59513 28848.95506 53565.57454 128966.4099 115203.1535 344416.9607 102443.5192 21877.55461 71127.71711 12223.2848 122898.4185 31197.98558 117468.8647 272512.5208 196594.1023 88999.90011 18357.92808 349714.8681 86485.33759 173092.3431 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29288.3842 41498.44344 39675.02359 0 0 0 Caffeate 0 0 0 17875.32563 16155.04853 17782.40476 25392.69601 26606.8277 17443.45507 15459.83659 0 3990.469511 21839.79852 10055.93838 0 8510.139394 50146.95583 0 2240.168501 5247.782117 17170.84913 1401.993196 9401.235319 14789.90377 0 0 11219.95591 9701.021473 14234.95764 3921.350937 0 27074.2286 9475.576623 0 5634.655181 13727.01503 23952.10828 0 0 0 4727.557182 0 17740.5538 14248.54207 10841.62629 0 14426.43581 8061.531092 0 0 31151.52689 6278.256113 0 0 31322.97944 0 48865.82771 0 0 0 0 8659.880216 0 0 0 0 0 0 0 0 59632.1057 0 0 131467.9358 0 0 0 20651.44459 10187.72519 0 0 0 15231.77938 0 30241.97042 0 0 0 0 0 0 0 17321.02658 18848.22729 21833.57494 30028.77129 33801.66745 12432.90187 15329.82732 0 13849.12258 0 0 22672.11254 0 13914.60814 0 0 12674.97027 7096.869565 0 0 21555.43738 0 0 0 0 0 18186.8179 0 26470.21527 15542.2845 0 14442.21509 0 0 0 9830.835071 0 0 7153.527577 17548.51349 0 7959.653727 14023.07814 0 9603.496015 0 0 0 0 0 0 12580.81315 0 0 0 0 0 0 0 15433.66364 407.2045815 0 0 10206.67865 0 0 0 0 0 0 0 0 15392.06524 0 23466.16913 9917.833831 0 0 0 0 0 25377.51813 0 0 0 0 0 0 0 13476.18248 14906.92101 17696.17678 32342.91558 30916.95762 0 14378.66124 3056.121087 0 0 18569.1483 27117.87205 22562.74498 7941.543204 48043.6608 0 0 5375.717824 0 0 0 0 13692.32503 0 0 0 0 0 32987.19795 0 0 0 0 0 0 0 0 0 14142.67403 0 0 0 0 0 0 0 29675.48576 16779.72617 0 0 0 Caprylate 0 0 0 37174.11904 31680.01171 26329.36872 53772.77609 57894.1272 77920.79502 82998.09218 11375.79427 15119.83108 99129.34575 27704.56828 62911.31577 67598.71594 189696.2703 58943.10579 48979.41359 53993.21837 80592.2179 25386.00419 72512.14509 86149.30161 14979.2927 48635.04332 46643.11372 32397.41555 116115.0394 13360.35386 9977.832766 60380.81994 75410.60882 47791.62814 48847.71278 21090.78427 40422.27464 39029.71948 19208.46818 129488.5259 86670.77821 12415.16146 106442.0035 77188.95281 96992.57698 64683.50682 54900.6318 7810.924765 80543.47729 50614.15974 41567.22173 11019.93799 31554.00913 16292.24653 50955.25649 78746.00798 109520.8065 84267.23367 90643.95696 196237.592 23126.96864 43592.19652 81850.70731 36630.43799 117252.6497 40693.73206 78538.73986 24249.44739 65366.76069 23042.1941 147117.8808 39559.36904 19662.51961 103405.3112 93553.69591 21077.51885 66225.88887 55414.51282 69502.8477 20383.53457 102192.7801 67759.02948 126959.9356 25414.47362 52418.04546 74693.81808 0 0 0 0 0 0 29012.38597 39684.25326 35448.1197 60623.55912 57070.47627 63392.88903 81230.00245 17339.95631 31058.23656 12029.98334 23637.07558 11029.04785 16916.55053 42341.6019 51429.02014 188313.8956 26352.38053 70599.67591 6338.644757 12631.69586 11326.74553 40597.77953 18279.34654 112725.2984 242286.0635 22750.03838 101353.5381 25993.12804 40159.61588 61485.0277 19914.69524 22721.25795 60476.44537 19899.14607 137240.2429 62240.1518 103132.0698 44889.16142 29556.48875 10725.23263 66471.20296 25258.73559 149293.0888 39540.76076 76172.57644 55538.74594 393385.6308 77895.58022 106403.9798 116733.5124 106941.8811 28719.30466 57033.26149 72260.98531 24192.13955 35045.35213 27470.46891 11048.20382 123702.2836 141352.5719 91011.20451 115326.1655 83616.82806 78948.57105 26165.69077 56318.32219 92598.39261 17838.1403 16577.76967 34221.57717 54323.50767 24737.68858 51262.47712 14682.85249 38335.53731 63007.70906 23850.41766 40209.00261 15853.80331 35904.08986 9926.140932 38851.52134 70001.41546 0 0 0 0 0 0 22364.06812 23535.64706 42304.46883 49262.37002 46477.1302 86947.28986 67398.82708 27705.53242 101658.936 21580.37985 100478.9522 150934.1681 64766.58085 62347.49044 26770.81324 11237.12023 33472.63664 85433.73507 121392.3357 85313.62682 12957.3564 42027.78096 36060.12231 14889.78552 20616.15448 24122.63611 17797.1703 40722.87016 44694.53477 76845.99504 42740.39714 16147.74902 21509.04711 35906.3642 19010.73874 14524.81448 50770.24166 7992.086314 6575.151549 74579.72324 97216.58347 40152.85042 26534.33645 29023.98526 9771.912295 21834.33918 49737.40903 88582.78682 0 0 0 Cholate 0 0 0 263654.4396 266679.5058 264948.5286 256420.2279 247514.5077 258981.9016 257394.0377 345763.0927 236505.154 227569.0368 231203.11 256744.2357 260838.7981 285851.5947 240798.0974 217853.2488 222851.9578 245307.2815 203329.0049 226590.0043 232120.6602 218460.5265 230186.3067 541910.8677 219642.8275 238883.4058 198236.1559 230321.6088 243807.2317 251379.9556 225288.2324 223855.022 211754.0802 219032.9512 233846.2375 204077.397 234168.0727 212323.8028 212076.5544 221164.3172 236043.8261 230668.7086 202085.6586 400194.4723 196675.2314 231572.3655 212246.828 238767.3908 194778.0393 208987.6904 222451.5718 240336.7771 246535.6863 220218.3344 226126.5539 221301.5587 385757.7684 209912.1333 276655.1516 243771.936 207018.7672 267754.6396 229502.4763 234640.021 231536.0647 222781.5416 230231.3339 219663.4681 236419.1195 240340.8899 231864.9103 241458.5899 213579.2083 224215.2179 247531.0651 242001.1008 201396.6469 217086.9282 230390.3017 439908.0491 236499.6079 241663.6267 241705.6388 0 0 0 0 0 0 207088.6349 255866.8699 256656.4977 234855.0488 237569.5869 217089.4189 236701.6393 232535.3561 225406.1714 208419.6646 236300.9217 221152.7956 202609.8502 203277.7372 198438.8748 184263.5579 192583.6774 236608.1395 221850.7854 222647.7344 214164.3709 203425.7358 213083.181 209676.7763 198383.3478 210363.9052 214676.1671 189836.023 223819.9845 214267.2893 224444.5887 197620.394 200372.2807 224498.4279 222527.2616 221711.4357 240409.8048 193121.6675 214965.9884 222695.9358 238127.7763 222901.1163 215528.6481 242211.1756 220117.7135 245187.5667 218214.4809 205711.4884 210063.782 236412.0288 219710.1719 200911.509 187026.7106 175565.0555 201486.9529 206034.6408 208838.4376 203968.2418 203462.3585 209623.8269 241939.942 226365.0575 210683.6785 231231.3208 230720.5537 191653.45 223725.0137 190831.6568 193981.072 172582.4739 170601.2169 190122.9269 199821.2045 184522.881 212271.3245 209768.8653 198278.8932 183268.1722 181264.8118 268377.3479 217583.5087 226558.7447 224751.1426 0 0 0 0 0 0 288018.333 313385.2879 316481.8871 292573.9181 301872.9987 299458.076 292202.0937 271219.3081 275745.1667 284413.9318 289662.9498 309975.3874 275027.2748 325914.9943 265632.9326 257918.8656 403991.1352 273189.004 235748.8861 270215.0634 273115.4049 251637.7808 249028.5683 276553.1054 252825.3259 357657.1593 417132.2038 251075.3783 280502.8928 293934.5127 309419.6625 301877.0355 274586.6389 402476.1006 272158.2297 273678.8487 187377.1102 247146.1317 295417.9476 282194.3844 286097.0707 276231.9704 277886.4512 267221.1126 238256.6338 285160.5667 305130.2418 300740.0069 0 0 0 Cis-Resveratrol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9310.549024 0 7909.589384 4830.836017 0 0 0 5856.259508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7185.197052 0 0 0 0 0 0 0 0 8976.163819 2073.589287 5414.453716 0 0 3454.68922 0 0 0 1966.230975 0 0 11069.38941 0 0 0 0 4756.974983 0 3811.86276 0 0 0 0 5517.294299 9499.171544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4609.84967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4782.737844 6416.55618 0 0 0 3897.052416 0 0 0 5065.495755 0 14870.15782 0 0 0 0 0 0 0 0 0 37177.41783 5946.51625 0 0 0 0 0 0 0 0 0 0 0 6748.261478 0 0 0 0 0 0 3270.457101 0 0 0 0 0 0 0 0 0 0 0 3155.569514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3571.430609 0 2342.641808 0 0 0 0 0 0 0 0 2883.79818 8789.241915 0 0 0 0 0 0 4391.938191 0 0 0 0 0 0 0 0 3935.795095 0 0 0 0 0 0 0 0 0 0 0 Cortisol 0 0 0 4568.203153 5342.25954 1852.207043 8902.652382 7939.374134 8330.803835 9725.970726 13417.43108 10125.71011 3645.754018 0 7814.643145 3780.019182 26205.98931 11487.41084 7768.823155 8928.455376 9944.579753 0 7642.153429 4669.566029 9067.789719 14962.04195 16942.47157 4319.60084 3232.342479 2435.12505 3060.456875 7664.470506 10860.52832 12637.14686 4882.038723 0 3235.376966 0 15542.81358 4784.926335 11494.81346 2724.493631 9737.4006 11643.1111 7149.932209 15942.47441 6363.515068 4386.182638 10078.9496 11390.42748 14352.0342 19734.29512 5606.961752 0 10977.98359 7033.459165 6062.284958 13022.37592 2906.865218 7670.008156 5008.837599 10893.03651 13760.53689 3136.590017 5073.998829 15226.64066 10776.65708 13433.12536 8075.341321 10240.9795 2027.767861 4833.676716 11242.94589 3696.73875 15447.68752 8011.943356 16751.32882 9620.447537 8924.21525 0 38179.64457 8889.681489 2719.136624 3297.757141 12592.05588 10598.36639 0 0 0 0 0 0 5334.158587 6631.2148 7392.728991 9959.557048 8917.843829 7597.612648 9139.792016 5085.830578 13387.11541 0 15501.1957 3470.64753 4567.059469 12387.03594 1825.86964 7911.52863 10849.53844 9525.631548 0 9986.398805 4203.210314 11268.88187 6385.300373 11760.074 9718.798047 11306.40602 14228.47586 11232.33398 8113.687144 8779.169873 36389.11932 9450.123989 5268.52555 0 4459.972271 21737.51067 1190.124886 4717.215212 0 6944.506691 6395.500808 15252.49744 4542.266513 11946.19387 6743.567559 5791.183706 0 3925.356625 4986.954371 3691.007979 2413.616029 6665.300264 7943.332026 8264.026907 3084.352462 18941.83996 0 0 757.2084303 5248.736949 4730.941352 8133.472058 3460.766372 8202.144108 4689.032323 4221.139578 4123.913969 0 0 0 2726.27413 14551.45898 13984.99877 6537.161557 9060.643723 7443.428776 17138.35264 6869.972336 4450.651686 3954.949312 0 8348.68121 8608.853112 0 0 0 0 0 0 4046.593424 3004.015975 5358.38564 9835.548348 10019.10997 7718.606903 8253.125247 0 0 12210.08681 3597.577569 4524.313246 5683.021382 3083.067409 11849.35502 4363.438589 7873.027276 6544.381651 8511.082412 0 0 5907.88879 7997.205591 3605.298831 0 4906.706554 4849.471526 8534.940952 10860.60143 11742.11692 0 21370.95003 6959.187673 8464.829321 4669.004487 24243.38759 4135.023024 4498.142809 638.9133197 6840.018597 13777.31597 8807.735754 15075.74614 2649.457914 0 9704.824384 7611.668371 10810.90829 0 0 0 Cortisone 0 0 0 28741.929 30162.82447 23896.56181 21583.72939 32830.67677 18054.13131 18177.87223 23901.59998 14711.33524 12858.75497 7461.659772 17953.84404 21393.02676 41953.75352 28983.71571 0 20034.52921 17522.75906 9422.115372 19942.45653 9424.754505 18329.28835 103920.0027 32856.37071 10750.19373 0 11840.82053 8945.131275 32787.02129 18458.66837 22746.26465 18979.25028 8706.771238 24985.23946 8889.622628 25065.26729 0 21299.27211 8437.750801 7259.499572 17630.92013 16557.38455 26223.96825 12427.1142 10024.04407 15124.68507 19530.93481 25146.46283 29770.23022 15651.89212 12303.9105 22042.10242 18895.9249 0 0 0 0 16657.60865 21494.91901 20345.19667 11671.02152 22476.18865 27329.74593 19447.20994 16986.28713 15315.94424 12633.64374 0 14780.11404 26076.02448 31574.06007 19422.49973 15474.57069 26454.8345 20365.28687 17242.42134 9808.030662 51288.85285 15548.08874 12016.94969 7899.112528 20090.21414 22017.06494 0 0 0 0 0 0 23448.72058 24931.92135 21856.55411 20665.45535 20273.58185 16490.74043 21311.98221 17949.82365 18330.76657 11595.24484 36251.32855 11430.81824 10390.06567 19851.66498 10944.18809 30929.39551 13535.81425 17156.61247 6074.407231 12961.81188 6970.864542 33741.64929 13619.36491 16695.40505 20354.28318 22302.03353 16998.49981 14066.9802 23479.08769 14015.04007 32848.47189 17121.98423 14977.7091 5046.672641 11724.93299 29348.35933 0 10901.47385 5994.397471 12451.32621 14420.90775 16019.47368 18361.04528 13341.05953 25085.56183 17606.5493 0 6826.678535 20990.47516 14298.77664 16889.28377 21635.52601 12599.91556 12778.63706 8490.70704 17700.94476 16577.87459 15806.19715 7727.808497 19538.62928 21924.03433 13885.09221 0 12466.81454 13502.21749 12017.22742 20707.53257 7751.167594 12037.907 6027.591282 7620.710261 13472.56344 16962.66285 7935.807818 14895.59063 15556.6607 23809.12022 15523.66645 13749.86465 13309.28074 4019.161977 15518.00956 18417.00623 0 0 0 0 0 0 21903.11431 21138.05806 26135.43004 24878.32247 19723.73337 17819.33811 17399.25997 11882.97074 11706.08474 20192.35779 0 0 15484.28471 0 23275.96843 12272.5748 11838.54373 15977.0881 11072.44474 10908.98292 3647.082425 9972.215115 18381.87242 7998.632018 26146.24614 9135.365882 14701.33487 12386.46572 19792.92739 16111.99864 21338.7385 35196.38562 14501.82269 16975.04346 10598.07758 30980.13102 9527.318533 11544.72783 9445.873605 11591.16532 25628.05765 34352.31589 16190.11445 16988.47358 7644.626455 15805.46241 31255.80759 17829.53425 0 0 0 cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl) phthalate / Monocarboxyisodecyl phthalate ) 0 0 0 3126645.696 3151063.935 3094273.054 5241186.111 5243122.262 157234.8068 133060.627 4441.67512 0 15271.93913 11607.18938 0 3938.400268 11992.67059 11711.92564 211260.4623 2834.798635 128866.7621 1349.584285 2290.163235 7130.691726 0 1713.875969 6469.729776 1818.675789 3739.412665 0 0 4923738.512 138819.3494 0 54723.6753 9329.090623 1132846.253 2130.84828 36585.06616 1315.013046 22205.39465 0 0 125904.0749 2210.907655 12102070.62 62547.20046 3463.128872 28432.25911 0 3109.27506 1465.54445 4352.072044 1164.73024 5077707.831 144205.9953 4452.80284 34345.54077 1900.193413 3884.07329 13867.10138 24748.76788 0 0 0 3206.3983 113820.8468 0 2127.394739 33639.28421 21632.84911 0 0 2046904.427 3057.560368 4081.670967 4282.251505 5343308.83 136555.8679 2041.585349 129505.2035 6748.093929 0 0 5414900.139 134814.5581 0 0 0 0 0 0 2737413.878 3891187.039 3809262.462 5609836.497 5560337.917 133855.6265 131629.488 0 8720.084725 0 244889.3585 0 3048.849279 7899.495804 25742.77065 2328.09375 5193.086761 120800.0934 16531.93266 6033.607258 3188.007334 0 0 72491.07538 7205.961692 237760.2764 17501.04745 0 4968606.106 128289.7839 52695.07185 0 0 3401.542312 6285.268092 0 0 0 0 2440.625659 104694.3253 2876.591535 4736.366442 4714.691597 0 1344.735829 0 10117.52459 6521.466372 2941.989951 4681.825691 4282575.889 109140.002 6571.428085 0 0 6565.185513 0 0 6511.009104 5635.511119 6818.25552 0 117959.0985 32927.78651 14578.97697 1796.177829 31624.47473 0 0 3964.742152 9551.651064 2526.321629 0 4685895.25 124858.7315 101523.7143 73770.4607 4710.331405 0 0 4639142.959 136283.9169 0 0 0 0 0 0 3222638.659 3512182.592 3729952.849 6180379.575 6033845.561 171691.1107 131853.9494 0 3104.887728 0 2194.725924 3407.127197 9933.2444 40100.23815 1878.017578 0 8072.540673 124824.474 0 0 3861.313318 17463.52058 0 0 12941.63722 3390.10664 0 1282.732064 5386145.165 152213.687 2029.80605 15091.40019 85771.2731 5247.060144 1805.823878 13069.92961 5055.626151 0 2594.534634 2135.193157 177825.3381 5252.377047 0 0 0 0 5776886.761 152185.2914 0 0 0 Deoxycholate 0 0 0 1250.082533 1368.95137 1407.693276 2798.103135 2886.419409 0 855.3875738 766.7824421 0 0 0 4515.56438 1381.925305 446.1978039 0 0 0 0 0 0 1940.484641 0 1341.470273 929.5906107 0 877.945646 0 378.2284805 2491.070115 0 164.6953781 0 0 0 0 3143.316769 610.3941291 1569.972764 0 0 0 0 1269.108328 1202.567903 0 9022.078246 0 1428.663204 0 1044.666345 737.6903972 3349.757872 0 1731.084461 2034.481928 0 6620.514035 3497.984956 0 1458.018937 147.7006641 225.4150321 1461.862122 0 0 0 0 3287.503553 1605.272748 879.5809544 0 1698.378872 0 3075.298725 2423.930279 0 0 0 0 0 0 2036.356014 0 0 0 0 0 0 0 1430.384031 1841.683424 1525.938109 2526.089936 2370.984544 0 0 1068.47035 3753.309616 0 6302.302192 2003.611761 579.8692132 0 4062.513932 1429.351618 2643.075818 0 0 1114.433303 0 1375.398016 707.2727874 6343.333371 2461.933825 5803.788626 1773.407606 0 2546.677722 0 0 0 2308.291414 0 3676.208354 1440.868103 4725.227842 0 0 0 0 851.1110205 0 0 0 5810.995914 0 2014.672088 0 0 0 2188.019886 0 0 406.5756864 1038.73862 0 0 792.5718125 1243.563732 0 602.5556422 0 0 0 921.8477728 2768.448275 0 0 0 0 0 489.4390283 0 2447.63374 0 1920.937595 0 0 1602.678436 433.3253577 2172.989544 0 0 0 0 0 0 0 1093.536725 1515.447195 1710.813658 2901.258704 3316.517842 0 0 428.9426048 0 1020.960449 0 3837.454736 762.6140774 0 5870.229852 0 3468.805124 0 1028.611658 0 719.0353225 2442.858929 564.547144 0 1428.962654 2268.76479 3444.812942 0 2877.961204 0 0 2657.825772 0 2753.267756 0 1473.48011 0 673.9946106 1660.020019 3507.146401 1810.102253 958.3695592 0 0 500.4219805 6940.818959 2949.820703 0 0 0 0 Dihydroxyacetone Phosphate 0 0 0 24683.73647 21896.56589 24238.66559 24380.19532 22828.94643 22493.57234 21755.15822 22085.4484 20030.28109 18735.81285 21660.65794 18875.37353 19530.08386 18484.56922 20510.12397 18417.13963 19077.4903 20050.65913 18026.20397 18569.9633 18698.7806 19471.75984 18663.00474 16743.25919 17225.13821 18888.99948 18325.72534 16765.10115 16747.30746 16830.76484 16630.53792 19536.60653 14958.3567 18771.17176 17609.02998 18712.93899 19524.23006 18018.3787 17835.03916 16958.33687 17407.04525 19165.117 19593.34727 17962.06853 16896.8003 15575.26006 13697.19554 14169.03363 15411.84417 15841.39706 17582.29824 15915.75363 16244.98329 17836.67395 16025.18987 19209.45176 17635.45208 14668.96365 15981.90545 14518.58383 14079.09693 12736.13085 15091.15478 15226.33222 16402.72325 14538.01182 13775.92141 15172.01072 15083.56798 13685.31121 15151.01772 12604.023 13383.43375 13207.1178 12975.88415 14318.33001 14580.65092 13969.96632 16586.69481 12266.98483 12753.86056 16283.70702 15547.52167 0 0 0 0 0 0 14955.26444 22514.12394 18253.22584 15400.39543 14975.96281 16279.98483 12904.24 13020.32181 15809.2029 14974.05044 13318.45597 16075.92279 16578.46317 14977.46305 15834.93875 14478.55754 15135.80666 18159.24889 18964.98715 16269.00666 18488.02042 14592.20501 16381.66903 17901.74194 14838.07237 15735.82392 14947.05477 18027.77052 19451.07562 16587.556 17273.47389 18326.54588 17029.51379 12110.67205 13383.09508 16573.69174 16127.80231 13004.33155 11853.70229 12135.3249 13503.81573 14790.07948 15305.37992 12657.80846 12968.22765 15524.37035 13729.38733 11853.2639 11989.03534 13303.27326 11946.11885 12825.8866 13305.89947 12057.86845 11592.52431 12983.14204 13785.08811 13647.59403 11125.1244 14298.83561 11462.21478 12681.20586 14260.83387 15180.70475 10220.37726 11241.79432 11516.56366 11868.87712 11372.91108 9393.640177 13265.72137 13097.48405 12123.7498 13209.59755 15381.11942 16896.90718 14984.23203 11555.21233 17191.13262 16314.06732 16095.45317 15553.79579 16553.39671 0 0 0 0 0 0 13218.5952 17092.90687 22096.96841 15569.80375 19133.90682 14640.85359 15176.54673 13785.55543 16923.5572 13114.44337 15803.38542 17441.86855 11583.30069 13804.11709 14295.94394 9509.2112 11086.22493 10432.68023 11724.41986 9191.310209 12231.8012 14788.08993 11083.15585 10201.15611 10131.60293 11035.75952 11505.12228 12751.76364 11858.27037 8998.796264 9985.373478 8317.398498 9340.924592 11425.68399 7674.593591 6066.533743 8779.788394 5647.841799 6378.767604 9207.040004 8443.265554 6416.495551 6151.761371 8596.867693 4501.622666 5348.660404 6567.16695 6956.778535 0 0 0 Dodecanedioic Acid 0 0 0 24264.88025 22819.73706 17283.46131 48009.98332 35597.59047 64060.71734 61675.80867 68376.18493 12828.44971 36855.30318 29693.27272 24819.29214 40177.71968 132852.7427 8646.655395 0 34978.77606 66638.49922 11098.15809 36642.22947 41184.32035 21803.53184 58520.30888 17326.83166 46823.95992 92443.56328 12906.42191 30460.16739 37754.80984 58170.39041 9264.790692 35002.34939 35117.8386 41556.24702 13205.85223 6800.738242 7147.226324 89275.27806 24882.30142 22277.57484 58982.65969 181122.1712 69097.99853 102980.8708 36798.2082 6817.217213 17397.75749 16965.77443 38927.45556 40404.37459 11022.68997 40028.64158 58396.63573 70374.37371 0 18651.05838 43091.93428 8719.40419 33821.74318 70325.65063 38277.63488 66009.3463 19020.2949 51809.12135 50369.43367 44069.6275 135370.8926 12993.0852 35826.28761 30313.97273 122679.6837 75851.84683 42283.00897 67030.35607 38933.65807 55821.13605 18166.58687 17591.6037 27662.82674 40448.47015 28887.14507 43570.42037 51597.00012 0 0 0 0 0 0 20289.13041 34154.73777 27033.29666 47513.17362 46375.0064 58132.06031 66911.54006 11030.06773 31118.74889 25374.20734 33814.55243 32456.79833 19067.19055 75607.95413 23474.64398 22427.1146 20512.07072 56837.75604 20581.35406 13968.27815 30781.80631 32385.61271 21062.75688 58525.05968 182381.5516 32042.8579 163905.9166 14150.65893 47665.42786 46459.10864 14624.36103 37562.81072 35860.66647 16871.73398 44690.37742 25185.53834 37075.73474 26075.45898 69022.06939 84899.43958 43782.16949 43273.86511 38978.89753 56201.46842 0 43402.16957 30394.26771 55510.83802 27416.85514 60938.24579 46562.89914 34731.51883 43937.60217 16673.64326 16703.73797 50642.67423 41510.10492 19302.49997 37164.95356 36315.37799 21948.5288 22887.84987 87388.75763 53415.84421 37513.16608 25033.11418 23064.12205 25442.41295 27458.31011 18441.14528 10187.44862 26556.82942 140089.5412 17162.93682 31647.24132 55899.87191 11115.90423 7377.197735 9916.774578 43464.80913 8784.656907 28715.30682 57865.81902 0 0 0 0 0 0 23862.00901 24705.18318 33963.59312 51763.48726 57582.40454 66873.71733 61575.6862 35233.68073 62490.89171 32887.98617 26845.20032 27852.52411 124651.1533 18145.0807 131685.8578 20623.70233 16539.07587 62324.35495 43884.77443 46911.41299 24508.28337 64747.54429 33127.06375 15053.18293 17510.63553 14827.48799 15373.9046 29489.29617 42140.98757 69196.68228 42346.30704 63863.12092 68599.23852 11994.83872 84107.44944 65997.53284 15033.78898 15142.02696 106783.8427 60409.9717 84997.19792 12704.37532 30634.50638 22056.8158 11474.36914 10611.38856 39483.38659 70755.29969 0 0 0 Elaidate / Oleate /Petroselinate 0 0 0 6088.428179 6760.758403 5640.175408 9169.931284 10073.41058 6164.897581 7210.282987 7878.750724 5982.730775 7053.314832 5251.733766 6439.728381 6513.99807 8700.223789 5828.262997 7852.069756 5407.331428 7372.202668 4981.982828 4455.890054 5741.05571 4553.693308 4753.502114 5599.890058 5425.487479 4971.571491 4732.021359 5312.898631 9321.78865 5014.654899 8512.453754 6798.272791 4139.585994 4650.624156 11296.43756 6638.060352 6798.423248 6103.367675 5760.025902 5705.63202 3949.989011 5614.448205 7444.862447 7170.633208 6185.259895 7330.969931 4633.015039 9906.790852 5416.379271 4102.345483 6601.831 6922.962023 6819.275728 5933.077854 7939.700424 7828.297215 7363.508444 6006.203007 5854.849447 4724.890612 3821.410224 6213.429298 6857.600543 9201.726069 6162.284184 6914.950512 5777.072912 5701.831438 5278.349976 6745.318099 7020.11201 3322.840607 5296.196317 7409.241546 7328.025665 5211.985209 4401.551071 5479.080499 5906.000197 5977.046287 5175.004467 6903.150072 5646.332535 0 0 0 0 0 0 4139.050684 6690.052941 7609.418377 7008.581954 4477.444187 6588.303839 6036.678393 5864.121411 13495.07633 5783.955987 7181.016652 6211.503095 4827.634489 3750.155895 5936.175948 4644.498599 12638.22866 4982.72958 4816.106828 5074.396477 5894.510498 6012.202461 7135.078385 6089.515244 7878.448082 8904.192504 7211.804224 5744.49505 4824.384482 4299.780469 9224.950052 6252.099671 4994.688413 5839.903182 5551.260145 6066.264671 7617.728475 4257.106467 6449.079668 10172.68528 4220.34952 6262.817939 6027.954782 5775.40525 7013.539412 10423.95578 5549.669824 5160.949891 6534.756183 4168.683292 4134.662352 3729.0113 3215.471891 3884.237778 4024.221949 3463.552792 4408.144854 4049.464507 6646.173498 3077.801059 3949.062088 3909.836495 9034.920719 3790.12445 4235.239659 4395.845798 3770.030319 4927.820475 5504.517274 3744.574797 6393.439182 5497.633928 8249.792151 4084.744764 3587.249734 3273.384505 6202.423259 4549.127652 4384.142225 4145.461875 7006.163543 4390.663679 3543.998577 0 0 0 0 0 0 6334.255072 8956.52369 8704.457557 10922.54471 7599.413857 5879.82957 5888.614207 8985.299858 7591.218665 7201.700617 6892.012756 11735.3647 8176.242878 7959.49652 6133.223962 5092.97067 6100.626328 5531.773224 15473.89009 8442.002103 7254.791405 8840.078079 10168.03523 6458.089422 8073.128735 9618.345338 8473.55325 5950.362846 7548.03605 6213.722451 7311.601225 11143.71913 10030.8576 10883.18316 8106.791162 10142.10411 5735.005839 8200.709147 8097.456442 11886.13188 5648.700249 14637.47326 10402.0871 9088.989492 18732.73441 12396.27872 6745.116777 5171.812045 0 0 0 Estriol 0 0 0 1959764.582 1887630.084 1920652.371 2049107.28 2023099.58 2605886.736 2551992.372 550274.7467 854456.5775 771291.4943 1329338.328 1621423.082 2079627.683 7910874.567 1215285.532 7664884.128 1720711.09 2672093.297 896344.1046 1483280.607 1797229.877 426677.3073 7353018.128 5379005.673 934414.8741 757111.7219 1052476.786 544726.3278 2255181.647 2672605.415 637823.8957 2940497.873 1609734.839 843468.4439 37170.05845 3268420.388 1441807.913 6658990.944 467037.8426 1470653.104 2792644.479 1447705.05 3212914.333 1601602.306 696675.3288 1817934.017 1865031.31 916688.1693 3270803.019 1952138.423 1464320.957 2114675.513 2382091.096 4080458.161 5114871.101 1189840.224 7082717.633 3947362.787 1700168.948 2540157.083 453173.6814 687381.5992 877893.0282 2379721.075 842246.9945 2677319.507 3656735.374 6735568.947 1770948.193 1613246.279 4177546.536 2741593.339 1856215.842 5258715.591 2227859.851 2498760.724 475894.735 1795469.62 3152031.643 2396651.413 642851.0019 2268081.44 2426578.884 0 0 0 0 0 0 1831762.398 2695708.516 2591527.657 2276435.96 2286002.843 2168019.018 2605737.26 251074.1604 3901498.833 438683.5441 1988720.043 709946.5263 955775.8981 2709342.466 2954569.678 2781941.361 2785952.015 2560331.053 339655.5799 2385589.422 1548787.714 905473.5173 641053.6889 5831864.335 5776201.757 2022030.42 3483928.318 611013.5977 1930074.277 2114404.609 2892866.51 189357.9531 5832247.92 778284.7417 2142356.507 1696423.876 4971705.825 651677.9828 2297925.28 956103.1486 2198578.385 814736.2295 4566192.957 1582265.915 5105412.72 3003013.445 6006814.644 1746516.561 3718459.797 1396328.281 1290247.015 1730232.477 1860852.13 1012674.374 845395.6748 1430563.435 669539.2141 2672545.119 3920133.913 4667969.68 1739844.681 4045225.283 1056475.674 2225395.858 1214215.83 6430976.038 1394029.03 781835.4817 1134567.703 416159.437 778222.1189 2364118.779 3803352.695 1176909.763 1715616.168 2107004.683 1407511.678 389440.8719 1643584.127 2270848.46 185851.1768 1944416.812 2482826.327 0 0 0 0 0 0 1971803.467 2030914.385 2400632.1 2658156.187 2430495.394 3096716.446 2596788.706 419407.1926 1224233.37 3922349.458 1543627.548 13443468.85 1218604.686 2259435.409 2824710.703 699155.2519 1235480.851 2852217.707 1934835.977 979525.176 1262336.877 1662423.606 1175223.352 374465.7726 2442396.611 803164.0192 2026129.2 1202262.314 2301599.393 2916603.414 928963.421 1823648.869 3856733.643 4549941.746 643305.22 1724749.098 2075072.433 434030.4623 1520542.402 8382872.424 3650765.261 2538633.442 1401865.587 319342.934 349426.3133 2266866.384 2496353.188 3083500.031 0 0 0 Ethylmalonate 0 0 0 84735.04914 86033.75186 85799.09229 67237.8497 75096.863 54317.71685 51687.46456 21915.44699 26699.13786 40172.86655 13233.17537 48681.896 29065.17006 129215.0775 36844.22541 126072.2166 48033.47091 40258.70071 11113.6413 100189.8622 73992.95789 27558.67032 63332.26015 82510.35461 19366.91471 43353.29405 0 9644.912606 52629.66345 45320.87018 51852.13175 78119.89266 17507.62962 42668.2638 6409.5857 49659.23991 124140.9227 34354.40627 0 98526.25929 48384.87147 16864.15613 94006.98722 33606.96415 13495.97519 0 15006.76869 76798.24877 14239.69787 20139.97059 42454.0805 63434.3936 30694.53036 270052.7729 211280.0922 40674.98075 45833.68479 57359.03249 27069.96216 38982.02155 26942.16271 45235.43891 93950.86027 44755.53061 24674.09709 72514.9835 57422.56071 122890.0722 31280.002 20713.60577 83744.47511 29354.30306 25843.41935 29777.79725 58632.40613 40603.48951 10693.25507 27815.97632 87310.92848 19386.15183 11920.7184 58025.39657 48849.45269 0 0 0 0 0 0 62716.92891 76706.79923 68313.61605 41662.96849 38817.94267 22737.32831 25472.52487 71620.01747 82165.43884 10947.25397 35821.02958 23833.60102 8781.32815 18921.64986 20929.24504 46185.56403 82208.44534 29098.39908 18747.58987 19344.03361 14297.18098 30620.83648 18981.24164 26605.01816 49720.61055 35466.42907 28748.72184 9199.985977 38511.20615 28152.04049 83519.47141 7667.044484 43279.66739 9790.279202 23595.9599 27845.15139 34454.12769 19064.89438 13763.48127 41249.03606 26644.59244 34110.14868 34221.71062 16734.1731 31626.45767 47629.75486 30114.39611 23712.58416 42187.87973 15311.3259 22342.11737 42207.43503 27303.81633 10532.95797 27666.6272 19972.19829 28096.37437 35822.01012 14371.887 39095.27405 87246.21294 60334.64759 51057.05199 26810.31001 24489.78311 26959.07731 17215.67508 29054.38115 14118.63144 15099.14902 13152.18095 8368.90571 29079.93909 16274.36321 42318.32001 28450.58414 36151.47263 50954.9495 14587.27414 28483.03923 8705.828459 38689.11729 33579.5907 0 0 0 0 0 0 68196.77739 74571.3855 70840.2466 53199.55143 58927.30666 34240.89978 34352.35679 26207.63815 22953.92654 29125.61296 40774.63986 59427.18688 120768.8341 102423.8749 164363.3717 10554.21775 142847.929 33578.53032 17169.13221 30707.41327 15282.61506 61085.54296 87903.57952 12947.91267 26444.28382 100166.8694 56344.5484 16265.24958 55316.36222 33113.67154 13385.02761 33530.57299 32898.29704 114986.1035 12587.48115 41979.06209 10961.74729 35019.13161 31740.02452 33053.13176 31413.46934 64221.86176 33736.4777 12136.21289 37593.99078 58796.98261 41510.51145 38929.84735 0 0 0 Ferulate 0 0 0 22325.38005 17182.8042 16963.62741 25392.4089 16004.71476 9589.437445 8462.737212 0 0 20783.28827 3673.47875 3795.33918 5726.293203 18277.20185 1746.264266 3115.687337 7479.579427 8864.00245 7131.313302 17175.70388 8992.980812 2408.161266 3570.585439 3732.633608 6870.767495 19401.75956 6440.996428 0 11405.86457 8695.011679 0 13995.5442 3742.323075 19662.76326 0 1640.519921 0 4734.434662 0 0 8882.824308 12402.3744 0 5586.575325 9163.840317 12640.84477 8076.126789 17189.60567 3561.363439 11839.92002 0 12113.35093 7342.396198 13693.80517 5837.33389 9146.55254 9840.876934 2035.342584 4303.33011 5271.268359 2898.389026 5835.894749 21070.94663 6237.913558 0 0 0 21663.57265 7585.530815 0 46530.59836 6453.859013 6796.641952 7449.898726 12610.48158 7608.60443 3955.147777 3328.895884 8592.678306 5959.836413 0 16601.47532 7802.01323 0 0 0 0 0 0 13495.38419 27779.82186 25635.5601 33534.94913 29905.69341 6801.538372 9510.916903 3953.850997 6390.284697 2557.480241 5876.166626 9480.799604 0 15186.37918 9853.972537 7641.900835 3869.754023 7312.599976 0 0 3667.922118 48022.69629 1889.448103 27136.3651 5537.195657 5831.485327 6908.390617 7516.285979 13754.42743 5658.325011 0 10290.10613 7899.202666 2474.772342 12973.91768 2931.8646 6394.032128 0 3322.145806 6395.52737 4683.196798 0 6873.280273 0 1333.73219 0 7162.443681 2663.107143 13788.07448 0 2394.477897 11189.41688 4875.256205 10316.04905 0 0 4074.540823 0 0 9257.440374 5660.780172 18875.05661 5613.440602 7141.208626 0 0 12234.64565 0 0 0 10871.94572 0 0 9676.566681 9501.008349 6347.775278 2308.693834 0 4252.509722 0 0 14107.63659 7073.800919 0 0 0 0 0 0 16969.16836 15833.47828 21059.68177 39497.12579 26511.93989 11552.14554 9015.152445 0 5808.776157 3410.735045 6116.002676 7032.937389 7405.308703 11140.64757 9322.38424 0 4068.657657 11487.70336 21137.13338 4203.567257 3143.252221 3688.27422 0 0 11534.44157 2938.406637 0 5110.09431 18514.66158 7978.714545 0 2481.075697 5200.432249 0 4984.672405 4165.462009 6070.973522 3288.30731 2945.090734 4785.003507 11659.51787 3310.201529 2760.625768 4741.342813 2208.550115 5278.4307 19097.72367 9919.619166 0 0 0 Glycochenodeoxycholate 0 0 0 1855.588504 2125.103801 2175.154126 2219.795901 1916.963822 3524.659395 3805.066959 699.1186927 1493.021473 2541.888477 255.8418037 12160.63277 2408.32473 11352.90645 3629.832541 8083.402433 2333.694966 4435.501804 705.5861125 7211.427251 10362.31209 1280.656321 2906.047659 5869.5107 1755.515838 5164.898469 860.7253997 488.9030059 1329.067434 3503.013615 2364.912015 4000.998318 254.4258412 860.7608784 599.8958187 2824.657825 4116.480527 7381.602796 368.1716401 6938.071701 3868.411135 2684.630844 2904.744714 2857.799486 1527.899232 8362.255038 6123.450573 2774.484545 3061.624906 2738.806435 3222.318358 1806.690792 3129.24819 10152.50079 9714.945016 2418.619744 20405.84492 2485.024524 9675.436898 11039.55964 1357.393811 2847.369381 3013.754561 3265.661142 1257.934002 3876.36553 1160.557256 19796.20914 2969.71526 1224.079509 2499.946904 11392.39229 2407.734317 2874.668756 2011.623952 3366.909878 1684.493263 2196.336457 4479.649657 11240.10333 2560.11382 2055.669458 3247.325984 0 0 0 0 0 0 1610.581287 3218.646941 2606.972491 2381.48257 2238.449465 4429.772006 3806.407222 2385.995031 9184.890102 1359.706283 7028.051442 1844.323277 697.0937129 3300.207026 1765.204839 10009.40409 7724.894498 4298.477957 583.4553686 865.8892556 1324.142337 1353.930731 1527.059322 5307.37013 6406.207639 7587.923186 11526.73225 3673.242558 1737.43884 4238.666299 7873.625369 927.9280785 3332.185055 709.5051511 2752.087274 2509.658598 11045.02015 4292.082014 0 4846.165995 3233.111258 1858.014136 21737.24515 2759.153073 2744.658992 9398.596257 9519.651852 5403.684051 7795.902763 6761.481119 5072.548316 1315.373298 3086.317256 5110.142447 646.0763357 1287.463366 1162.208034 1077.893348 1914.804734 23172.50378 2850.09739 5884.791981 5372.730521 2181.344419 1969.14283 4732.420571 3684.74698 578.1487161 1379.640537 1156.65708 4122.104994 5067.721017 2695.291197 1078.769834 1759.966919 3429.108369 3480.997142 2149.856514 3731.729619 3439.141614 543.9717676 1659.270457 3432.582871 0 0 0 0 0 0 1751.193162 2494.924872 3001.786491 2660.691643 2645.029148 4720.199529 3295.184371 2254.623505 6265.097927 2540.166224 1704.535713 9057.257561 1293.563961 9222.913046 5753.199216 3466.139166 6840.014916 3878.67122 6878.739038 3383.213584 972.9414522 2398.80121 2216.636523 950.715108 4173.96916 4692.365485 4630.270976 1829.755841 2072.883337 2937.836788 4313.335152 1567.907729 6361.991102 7241.43537 1250.537325 2068.378771 2728.736243 988.8250653 1123.376938 5484.790024 6973.263845 2081.877983 1244.523935 942.445645 540.9195939 17566.70547 1934.388058 4630.233163 0 0 0 Glycocholate 0 0 0 5015.890452 7421.445281 7868.743949 12435.54339 10553.3434 18534.64987 19590.23911 5895.100728 10137.67737 41611.18536 2133.011826 34903.93882 23603.22198 63173.58977 16497.37705 33764.80461 6048.464707 17669.64151 4406.809693 13674.27554 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33648.93783 7835.657005 79425.62286 30262.92388 0 19310.39946 70691.88912 648145.9845 4519.602074 4238.802907 66451.15543 42612.2259 2373.610279 3294.716291 14079.29472 0 2907.597087 181463.2527 32021.42517 0 0 0 Hydroxyphenyllactate 0 0 0 684855.4221 681779.9148 696317.7183 1051949.089 1023352.755 912858.6716 862798.4054 916599.4541 125982.7626 550359.9762 601750.4049 1418042.219 321456.8105 1190067.138 619248.0597 401392.8572 878827.0656 898273.9301 501285.9961 2049764.848 526451.4196 940243.0907 528802.4449 1163166.52 320789.5994 519786.3215 500163.3748 376147.8413 1005936.15 802136.8205 284739.3283 715583.3934 638544.7335 352272.3869 44698.14712 1447879.541 438516.3827 936728.3775 379471.6991 565520.2873 960443.7702 1775838.314 692775.2774 383636.7823 663664.15 314927.7501 1122081.419 750310.8915 275440.9943 331259.4236 466513.3147 1087269.569 876551.4431 2255397.536 438279.403 608941.3718 399940.2241 944038.6761 285602.0875 1041681.933 361049.1936 345132.8174 799394.2851 884112.4196 203972.399 285603.2747 2578076.405 2289522.072 1707529.164 631264.2 1083238.684 1069957.961 168997.1052 1028380.409 1114423.935 878070.1753 185310.5596 407652.2803 4750620.266 543597.8594 222549.5868 1069911.782 838620.5913 0 0 0 0 0 0 683141.3702 776180.2721 765002.8176 1030156.798 1084469.579 738780.2297 894263.9037 1080267.037 1066538.507 177278.5226 455573.8931 216450.8105 347199.6597 767536.3468 1729744.809 1007541.397 991711.0071 827518.8633 105708.5395 428538.3185 502885.4076 184402.9637 355257.9121 612327.3437 548002.2581 453434.9628 1692822.644 846766.262 949943.2802 743536.5771 602256.8386 518257.8773 573748.6817 188194.56 187563.337 275588.4621 2771948.494 379808.8075 446722.6899 474604.3229 833844.6429 519336.6315 383136.2713 871617.7873 627376.158 238224.4188 1052176.53 598497.0952 615313.0448 463080.5727 430628.3309 984893.427 622080.2165 584975.1916 225013.7173 469445.7081 137739.9318 647263.6078 498618.0819 417848.1674 391091.4345 498048.4536 2032426.486 761358.2985 1913312.061 268998.2678 364255.3886 306583.3987 301113.6685 344847.5843 834429.9959 507591.6915 689531.9084 278154.9072 945942.0831 758822.2757 261785.4451 209251.716 289957.3619 269710.9472 119798.3484 1003401.83 821410.6263 0 0 0 0 0 0 669719.5505 696027.4203 824845.6073 1217225.534 1230421.566 1018196.359 945793.3269 191526.4586 527884.2954 342487.8691 1763988.254 915466.0425 2898998.848 324805.1618 3075406.245 162246.6759 1267294.241 1011382.411 1550757.735 398853.8624 213211.8519 578349.75 852220.3466 878601.7982 373489.0939 768862.5369 993802.0957 2119907.768 1148411.667 877681.9138 783517.2098 678405.3453 940022.4621 464282.0367 1670533.375 695899.5455 401909.3749 1348975.819 1904749.989 3402081.811 978415.1528 720726.0108 128286.015 224146.4459 1156644.59 2544492.246 982416.0313 894264.443 0 0 0 Indole-3-Acetate 0 0 0 14397.92789 17001.61816 16025.76577 34607.95858 35526.15436 34823.73514 31325.94318 26131.51523 6385.277869 70707.17806 16504.45007 13430.91551 33139.70763 44555.68463 4474.857885 4339.577282 18496.63059 30640.65135 36803.86409 38011.63063 23247.17104 20195.93039 52435.76432 8467.911568 31095.36945 44002.28039 39687.42358 12162.22452 33908.59108 34331.61461 7216.790108 24573.95908 19565.37365 37934.40092 6184.98078 3591.012376 20558.79603 52109.14082 12332.92415 14734.4995 30900.55675 45563.01487 29209.84499 13161.62409 28044.73327 71271.42424 33639.44239 21222.81279 58774.24557 78962.67401 2524.035952 33304.97596 29887.63684 16792.57769 14048.1037 27796.904 30561.93972 8491.606629 24158.08844 40017.06247 19967.40854 84268.40369 19223.21989 26876.80653 10063.44632 29929.52204 44369.7712 12209.79399 21373.25435 19632.01818 42159.83903 38421.88692 50758.64486 11314.09867 33830.65279 26927.36606 17054.29026 16879.06038 17145.59835 59787.96458 20669.6331 31439.12309 27928.66141 0 0 0 0 0 0 16093.33809 21113.33853 19133.1286 35360.22308 35083.70304 29095.12995 35046.51524 3864.855876 23827.62083 17438.00548 23752.99883 15567.18035 26961.09022 56209.77084 7026.209311 25734.98567 19993.09735 34844.81026 8640.42102 7567.647079 27774.36717 14683.58788 11392.37822 30481.92134 53683.61206 21907.52973 53853.31911 36401.09522 32487.40909 30624.99344 33451.20163 17729.95134 18776.96273 7744.391114 68643.74984 31579.82887 104821.0542 73704.26028 12620.82134 70111.58142 25777.09616 32171.61316 27983.54958 40297.6081 6539.724238 14443.55967 10365.17659 42069.9353 14125.67163 38254.37995 33390.4186 32061.58728 28462.96367 45390.24966 15302.60712 35418.44127 25231.81198 11298.48737 25966.06912 32365.1648 9159.282209 16749.66747 28360.04142 23892.76539 27840.26263 36335.16188 28031.7728 10309.80016 8546.450779 30119.81887 54986.4921 102405.9387 29087.61154 26164.07805 29783.21566 25966.68371 7162.428857 14578.03802 34094.18249 19044.07252 825.2552403 35363.49769 29369.26357 0 0 0 0 0 0 17432.4195 17358.74134 18795.13807 43871.36791 43435.14863 39576.33819 35770.37914 9578.875448 69191.50444 10434.95705 19116.58443 30428.96477 25616.34595 5232.390865 34773.31293 26493.76877 15704.65919 37716.79122 60552.25874 45322.47218 12271.12401 20554.13894 22514.34016 13153.29801 136603.5021 10450.93573 9340.009508 34188.8814 41868.48566 39813.38504 30481.67002 28938.33479 37350.39102 12051.66876 18697.1363 27700.01917 85228.86803 6400.81619 18221.7767 34304.05622 50966.0823 9386.737518 29975.71162 16609.33806 3662.602902 38198.59251 41705.01167 40132.31744 0 0 0 Indole-3-Carboxylic Acid 0 0 0 2312.936149 2038.297232 1545.166313 20962.88439 20453.24047 4870.59676 2755.952448 0 0 3477.277412 0 4739.925596 0 7876.621073 0 4327.731163 0 4570.959773 2523.56053 3248.545722 3308.853378 0 4816.368401 12134.25955 0 0 0 0 16856.8301 3896.331601 0 0 0 0 0 0 0 10705.60885 0 5680.804254 4015.357647 3159.658429 2537.618768 2047.629654 0 0 0 4906.835045 0 0 0 18143.16724 4033.035926 0 17809.15247 3105.476335 3763.669839 5182.543864 2216.724588 3479.53797 0 4527.037734 6104.010765 5627.704206 0 3996.107733 6136.264601 3464.904621 7881.335257 0 0 4705.325121 0 7349.454431 18030.95264 5122.465339 0 0 7092.722786 0 0 18229.88786 5241.104175 0 0 0 0 0 0 1632.612706 2528.537059 2374.664043 20903.42786 19916.93003 3166.443053 4641.121012 0 10771.58849 0 7696.309375 0 0 8577.444174 3529.443538 7517.873462 8053.577419 4698.446234 0 0 0 0 0 6961.430908 10724.21441 4655.175633 8499.495858 0 17170.81865 3889.058762 5215.199028 0 0 0 4066.746785 0 13033.69814 0 0 0 3055.244403 0 4451.021183 0 0 4876.288795 0 4618.038326 9619.402853 0 0 14956.59779 3572.753315 0 0 0 0 0 0 6683.666951 0 11591.3961 0 3045.954217 0 0 3060.671379 0 0 0 0 0 0 0 14946.49091 3381.911005 7000.421748 0 0 0 0 17349.74744 6559.461851 0 0 0 0 0 0 1283.445361 1780.809598 2400.218997 18220.30069 17715.15459 5823.69585 3656.193538 0 0 0 0 16051.83757 0 3023.959438 19411.01719 0 3879.486181 4889.068107 0 0 0 8888.960344 5529.58845 0 0 0 3766.210998 0 16658.75046 4436.449231 0 6758.264657 2758.174477 4203.742026 0 4659.573507 0 0 2159.966006 6165.805709 5677.19959 5384.440985 0 0 0 30774.53846 19185.60907 5471.692419 0 0 0 Indole-3-Ethanol 0 0 0 15802.36031 12471.24047 15220.48437 30123.29472 32028.73383 28387.09068 29574.8463 15485.96978 5921.762034 56898.16265 5780.680135 19861.36797 7302.710633 53040.46522 6924.45416 43241.38346 13617.81906 27982.09848 10135.31102 22081.9445 29063.45187 22363.52211 20329.19454 29660.28358 14067.60251 50035.42555 10123.81351 6837.411431 27368.23269 29343.41261 5428.98885 19956.7885 7035.825412 15440.29783 0 52281.29904 27221.12309 15809.90334 6158.55021 23656.12776 29960.46101 18588.37398 8796.756354 7327.056571 14193.79287 38837.59894 8143.670419 51284.93893 10709.27002 52558.64849 5650.893304 29356.61021 24306.02752 93213.54807 32198.05006 21244.56689 45779.73604 31023.85627 13599.82467 35051.54586 19684.27519 55558.52379 51404.91424 26378.0557 7177.160963 13906.10635 44809.83371 51850.12985 20413.61396 6263.582507 30574.96515 36902.87053 14698.69513 60294.1768 30611.71035 27842.88484 11497.74301 14201.44197 11434.50446 46711.4872 8932.514648 32188.4547 26313.98235 0 0 0 0 0 0 13822.86428 16770.0271 18008.67072 29821.15442 33185.9842 23772.46023 29589.89656 10322.46528 27911.11827 11494.76448 16651.49712 11352.76676 12415.10753 27192.28209 23370.11587 21496.35636 16210.20048 27753.55022 4039.617481 5311.373421 9606.70747 33517.54457 5964.268199 26265.90613 37561.14053 18436.84601 43204.32413 21827.86067 27671.78631 23167.40217 28722.13391 8089.430831 34535.29673 3603.3854 30393.31666 19342.77586 36762.19132 18544.43236 6629.202409 43346.13697 25615.11845 36042.07888 142029.4647 36535.9814 17423.72337 28752.67857 39430.87979 16562.80077 11999.97889 102575.5348 90271.10462 24315.34855 17251.52804 14594.75124 6800.050501 36935.03453 11858.11013 8388.841535 21146.69998 159273.5166 18267.71267 14155.98781 23494.20253 24772.81213 15217.76169 14189.02882 19480.28598 6113.884178 3216.401746 14489.55052 65076.67208 36685.89565 10558.14683 30704.52615 19555.6285 22053.58152 17308.42049 17388.61312 22383.17878 10572.95641 0 30770.18431 28590.44164 0 0 0 0 0 0 12030.94628 13876.23057 18565.50413 38284.04778 36130.04785 39005.85693 26593.51401 13461.1155 21140.47112 19686.40727 23541.14806 59176.70432 13772.98261 56979.14682 78201.71468 6942.346281 31371.15479 31527.08102 9366.118568 15404.6938 7049.662417 19004.86445 10267.06163 24278.01337 31263.51948 18631.06122 14249.14856 7154.676939 33743.20583 29395.32885 8696.77128 37402.19293 27772.77208 27973.34524 10245.85145 39255.67877 18970.7493 13977.32833 17965.77476 51382.11349 35496.91469 12412.39445 6373.15095 7943.489688 12953.89426 57938.65483 27370.62367 31527.34782 0 0 0 Indoleacetaldehyde 0 0 0 2708.693694 2095.358906 3832.147113 5327.806179 4019.544038 4364.330683 5202.519077 5747.844685 0 0 0 8190.277498 11035.39442 7994.748864 6729.211586 2949.343803 0 3961.397691 0 0 0 4938.210723 0 0 5515.246049 5948.385456 0 0 4874.250856 4298.452334 10579.27392 0 3542.331214 4295.211089 0 0 4709.391565 0 0 8488.592697 5837.894883 0 3298.574486 13029.78283 11694.08454 5174.014978 0 4061.292765 12607.6978 13980.67989 0 4108.88608 4558.951267 11493.695 4221.706753 7045.359162 2808.243466 3814.457812 0 13091.3493 3495.000793 9392.020039 3525.559191 4978.613782 3401.995356 2657.66791 2087.984768 14189.28072 6666.41723 0 6129.355382 12476.14478 0 0 4733.377867 4799.95676 0 0 0 13174.71118 3138.432111 5541.170599 5143.869364 0 0 0 0 0 0 3840.796573 3792.48125 4306.732988 5564.88355 6014.772219 4607.936248 5339.055925 0 0 0 4905.273426 0 0 3916.226866 5706.086126 2897.156596 0 3477.06664 0 0 0 3275.667128 0 0 0 5245.913147 0 0 4608.16222 3647.186587 0 0 3713.143655 0 6580.291283 0 0 0 2065.172522 0 4556.72846 0 8095.361438 3702.058301 0 12472.61573 0 4363.290724 6963.274337 0 0 4917.242728 2885.229637 6630.880416 0 0 4411.671041 15731.87128 0 7676.583506 10564.19999 8003.608131 8817.061188 3629.515294 5072.025369 0 5895.353557 3552.603848 5299.611091 0 37772.33351 0 3507.41659 2910.995517 3126.9157 5214.078744 0 4680.778559 7816.106871 0 3593.446178 4411.762671 4259.069518 0 0 0 0 0 0 3224.86706 3747.539029 4968.409135 5818.987122 5866.988824 6468.823614 4167.577588 0 0 0 4518.881807 9545.92257 0 0 4574.047562 0 4338.346641 5815.479187 0 0 0 0 14149.64133 0 3901.895034 2934.829647 10333.21858 0 6348.778259 4463.681312 2920.912294 0 0 0 6762.961059 0 3174.940187 0 0 0 4915.548043 0 6034.324706 4404.194088 0 3284.859178 4837.475377 5542.636887 0 0 0 Indoxyl Sulfate 0 0 0 15598774.35 15759460.16 15862311.81 29152306.45 29483019.64 34151463.56 34969236.88 18037441.94 4974912.619 33796687.33 8577672.003 44159620.35 15609912.2 44700767.21 34797974.61 51647477 8942000.519 35260273.66 12526690.96 17783972.89 37824924.95 29667578.83 95561889.82 39925704.11 6713612.949 19578345.29 14192366.93 1725331.104 30700240.93 34742351.02 12958757.04 19896840.95 10153311.86 19250288.99 1181831.943 57161294.9 19834231.96 40594228.83 1504340.985 22278097.75 32280923.22 26829952 31663875.25 11250036.33 14558833.23 33695701.31 13773945.3 22079376.95 22850444.01 45500910.53 21008524.76 29010880.06 32959773.3 43473604.5 42480516.6 24387505.19 61996973.09 42415858.22 3520773.582 34425361.26 11375531.3 45265627.58 20172302.18 31820058.08 13426677.4 59264358.93 41366293.12 55015756.4 34608913.23 10672871.37 40435036.23 33931315.01 26623267.17 38938915.02 29622839.76 32985943.41 8814232.03 41286307.65 9025712.085 8573478.692 6049587.611 27834434.5 32314032.5 0 0 0 0 0 0 21085075.2 20954057.13 20720189.84 31826692.06 34008503.4 30604570.43 38826495.26 10095646.81 41533150.03 9298908.446 56368078.44 17994508.98 13017719.93 34244465.88 60752607.76 69254668.43 36967559.56 33235891.22 21153104.09 16125807.63 23039203.92 16305880.15 7137001.981 63337025.49 38025856 52420218.4 51546716.7 24354481.46 28321281.87 33146247.08 36145614.98 3931505.856 50201141.93 11480875.52 49787430.66 57565285.26 20133383.21 43848907.89 14224659.88 26121118.61 30810197.54 32518376.73 73822556.57 29840176.76 45496221.79 53893618.59 48998468.08 49628527.8 23800475.97 25836230.88 21912527.13 28106565.33 23588784.61 4634014.433 11890849.35 20220226.13 11729181.5 16911114.06 40983178.66 84218918.2 15542153.78 22640376.47 23418852.06 30813235.79 22992979.97 53635879.25 40604846.71 13168322.11 5634164.072 16118118.77 31391842.88 7682336.179 14478940.79 29507943.93 29356731.58 32807342.79 49867377.58 11437431.72 28404338.88 29120595.06 2616814.565 28521865.2 33785953.47 0 0 0 0 0 0 13602434.54 13633032.73 18250974.55 32600890.42 31278661.36 36370309.66 32703765.4 11930169.48 29730324.33 19024584.26 23928485.69 39613326.31 18809511.58 7066504.135 48145959.22 1519505.73 1753185.827 35306883.39 30663060.49 21043853.89 4907332.668 18406882.96 14757523.42 14595653.9 47090830.66 1049460.716 20363612.94 8492959.046 31616532.14 39568267.56 16587784.58 29121484.24 37652450.53 34090847.75 19267992.53 24605990.48 23747241.46 29220385.39 10017695.11 19281728.42 46929056.47 32097742.94 42856724.47 13629380.79 27357853.38 25478172.34 28385003.94 39569778.84 0 0 0 Itaconate 0 0 0 309301.0437 286348.5875 332758.5944 167364.6954 167937.0135 225734.9182 199237.859 11715.96974 68815.63593 159096.9326 34265.57997 321028.8256 48494.45993 1254700.715 384566.9878 3059784.027 85982.95575 208515.1469 29707.43471 273313.1011 93214.62189 20736.97024 313873.5301 1334832.66 3784.825596 133523.7257 4271.854478 35648.17091 255274.7143 163453.8872 321311.777 218217.1919 48400.50335 306128.6506 202936.7129 2663247.555 1618393.081 39830.89864 18096.9052 1111439.844 265630.2313 0 38638.45138 129681.1219 32680.87467 26835.92027 42198.09209 1549709.949 0 30863.33816 687561.1535 248839.1985 183995.4007 439085.1965 5822237.504 354915.9655 225928.6208 808367.6304 32003.50314 115080.6218 90268.48316 146253.6991 1306335.535 204744.8328 59559.95176 235570.0306 291704.0791 490611.4949 520687.3469 59539.17541 221865.1567 155900.8296 69047.14728 511563.565 243580.5958 75400.81591 4850.971095 210931.5664 332200.9433 42813.93675 14438.45746 234940.5228 77140.62748 0 0 0 0 0 0 771228.3996 1021512.401 819602.2256 247001.7603 291880.2815 202185.0601 0 1539998.599 3064673.211 0 562914.3125 250325.8323 23537.47668 0 307959.8561 167785.2062 2264295.586 113805.0431 0 317411.8684 7882.755846 900446.8923 43622.65067 127916.7887 585148.7002 595689.4284 105636.0365 0 359700.261 238952.1045 924579.138 64969.73604 301503.1327 0 525550.0492 381466.3511 73059.41442 17817.66056 23978.57612 203469.6824 185121.4902 287708.7251 313239.241 51287.72919 770232.6462 1563718.019 586337.5177 113291.3741 550248.6473 124783.0891 261212.338 194313.5564 71843.85221 50155.75764 376775.1769 52823.40354 90937.30473 246092.1739 25939.55368 115302.9211 664936.9245 708427.0985 187921.5641 166433.4302 143522.646 40543.10109 327887.3745 571081.7293 15498.20383 24310.93907 0 0 32250.26598 0 303058.0056 228255.2335 1274845.462 470895.8083 51016.33528 401921.0266 376227.7461 320427.1148 228936.1015 0 0 0 0 0 0 455948.5965 518304.9549 517848.6576 198080.7579 204611.374 179677.7702 191750.4428 111586.8601 67944.44674 265615.8655 125081.7457 1148560.3 74980.11225 1091611.776 856613.3734 14210.2265 902009.8646 174266.8663 15320.48013 46688.84515 31429.49125 118884.6428 107280.0559 0 19629.25035 622629.0571 1274443.47 12238.64225 315370.8635 261667.3027 12891.8327 363710.1166 119225.6001 550351.8665 18319.94608 220740.3903 0 92935.45247 24692.76892 302898.2582 324092.3672 1841438.107 427914.5633 255179.1473 168046.9325 1656377.602 308825.7647 156320.9571 0 0 0 Lumichrome 0 0 0 0 0 0 4635.973754 4628.491828 0 3234.441726 0 0 0 0 3171.864201 0 11109.08772 0 0 0 3678.593118 0 2990.300829 0 3865.324943 4990.868403 0 5284.573504 0 0 0 0 0 0 3436.168035 0 0 0 0 1745.367901 0 0 0 0 0 0 0 0 4166.681139 0 4920.780615 0 3495.045154 0 0 0 3904.155825 0 0 0 0 7193.56399 3665.907916 4031.52847 9099.537209 8994.480441 11718.04558 0 10103.76785 10418.22871 0 5158.296841 3704.660536 10460.594 4750.536976 6829.124146 9899.707669 0 12258.20669 10300.6979 0 16658.33211 7311.11651 0 0 12190.39009 0 0 0 0 0 0 0 0 0 4680.328867 4562.701446 0 1302.277134 0 0 0 0 0 0 4016.623947 0 21121.04382 0 2662.307331 0 0 2271.117169 4162.567789 0 0 9315.072698 1864.94544 6541.16301 3786.636194 0 0 0 0 0 0 0 0 0 0 0 3309.441552 0 3075.273415 0 0 0 3155.281579 0 0 0 0 0 0 0 0 0 0 0 0 6921.279139 5881.290178 4987.637964 8185.382664 7439.736703 8651.23448 9150.868472 1422.835423 13791.68988 4437.891436 0 0 3052.000932 6018.869606 3519.259416 13720.57422 0 9310.200922 23316.52689 7285.330628 9000.831433 5615.431286 0 0 8812.038548 0 0 0 0 0 0 0 0 0 5590.714448 6141.184169 0 0 0 7537.853092 0 0 0 0 0 0 0 0 0 3148.38353 5673.479056 0 0 0 0 10577.48021 0 0 0 0 3778.84312 5278.413778 0 8506.509143 0 0 0 0 0 0 5600.746161 4268.714011 0 3853.864358 0 0 0 0 0 0 0 0 m-Coumaric acid 0 0 0 10844.18276 11018.26932 12904.34332 24843.69446 25649.31285 19892.30214 23289.16904 12326.63021 0 6518.239551 25929.10804 6105.268315 21375.53166 32659.74522 4124.719346 101542.0147 22215.37339 22047.08757 15137.85611 27767.73178 6667.728341 14073.27581 13584.77995 10343.57665 6014.777045 20405.46629 15938.17342 12204.31813 22736.31364 21084.78273 2761.663553 20378.15644 31065.73071 22506.73494 0 25082.72979 27142.81224 85483.76683 11306.62836 20388.40325 23753.82726 102267.2941 17785.24386 23113.03109 18467.59334 0 40281.61328 11609.6055 29013.64947 21058.8093 0 24124.82551 23099.90446 41577.84066 64401.8145 15529.61831 7137.073193 7724.301055 2212.89109 17248.02949 5328.374359 5973.870881 16535.34319 21751.09316 128010.1343 5938.647709 73030.13673 616058.1689 40544.77154 10447.35711 48749.30679 17337.05388 5938.88005 8733.889828 30686.28698 22468.87169 2877.660144 8975.770474 69377.20083 12288.68428 3991.326684 22734.57386 19605.09305 0 0 0 0 0 0 10964.73631 15393.23103 10985.18558 25777.2793 28722.27105 20162.22171 21513.3114 3652.181292 19518.74312 0 23166.47678 4503.322032 6446.534189 17766.42355 18680.76547 18095.5605 14008.89194 21661.11623 5191.266849 20830.28841 16036.18593 33399.96644 8298.011364 22138.6519 34698.52092 22882.69714 187095.237 28027.6879 23539.54501 17735.4092 10096.44831 16059.14231 8940.08919 9634.858086 18179.87003 30086.77021 67530.73629 19730.96642 11442.73746 20322.48367 19826.62393 30533.62492 50658.62128 24558.40546 50905.12274 37998.23484 93511.1335 13386.42862 99050.85671 19736.52708 16662.21396 23111.15229 18806.70327 21450.19868 6119.567412 6985.618827 2815.84778 24244.19307 265919.0157 36421.76933 65694.14228 100149.5689 36889.42283 18199.29905 26171.95574 15621.76521 7355.717917 4622.594888 4940.517743 4012.489635 77816.6732 28122.70848 18616.15108 12609.47549 23244.73718 20139.53351 32205.79098 22359.19352 10131.99502 15347.08322 0 26483.45297 20919.63037 0 0 0 0 0 0 11614.92642 10743.80234 12093.51759 26124.39151 26824.73063 25039.81847 19941.22901 10648.8743 6777.154471 3558.41764 36104.91948 10052.94795 113694.87 40632.96373 40089.43799 7515.043717 5786.209281 27776.60691 111790.3775 14055.32487 6285.420662 21072.76364 12261.08122 16290.57743 23545.42664 23928.42815 5293.980606 99390.33178 24422.47568 22182.13802 12239.84464 52980.27793 19892.59674 102396.4331 29541.50895 11782.52792 27976.18904 4062.374733 15234.72058 115162.9808 34678.46866 40733.82635 1689.448389 2738.543298 14589.41419 6151.987585 29126.84766 28163.83404 0 0 0 Mandelate 0 0 0 16209.63966 17350.90062 22461.15221 34506.96182 35329.97477 59670.85287 61743.57602 41540.18921 42179.28564 110991.5556 28157.73862 109950.5939 81798.44331 239804.7266 61108.33676 57365.51261 37124.64219 63592.72272 28184.28596 152580.408 68744.51641 29800.19232 66199.85655 93875.14473 48623.45876 57679.00908 25432.80028 25470.16997 65702.8071 55785.88195 38262.30136 48378.66881 34684.76611 10045.08759 11354.2754 60594.70411 71596.07439 47960.61462 24440.82352 36293.29711 56539.92977 38503.63901 55860.90999 71965.75077 33113.82909 21359.00587 44264.15181 57578.01603 39742.78484 44537.8073 39027.92754 70300.23858 63399.05721 84621.38107 36121.61319 43199.70336 64799.62277 62165.05632 82821.838 46780.71855 50457.38673 83881.01362 44735.30247 60241.91441 9291.50609 77861.59061 109990.558 168858.047 75893.6356 45684.33018 73694.76384 52439.08978 44165.11766 56234.39606 62440.90323 62006.4155 29383.70945 96998.74309 57620.17901 40990.98849 36472.03081 56012.62372 54790.69408 0 0 0 0 0 0 18310.39835 19737.42846 24598.24669 42930.27708 35276.54741 51995.04344 69003.35205 45332.91989 48514.3649 28071.93805 73786.4016 36502.57595 29869.42205 46292.07267 80059.39291 151200.2919 47433.24188 60102.74329 25693.06202 39771.56269 40119.64031 48608.26445 27003.67981 65126.68611 100984.1484 70729.00665 71598.60609 41628.66004 57578.47089 60233.36265 84379.01946 19349.74352 70958.26599 36682.02713 50287.97586 64500.05667 66884.63739 34683.63039 21092.39339 46565.94732 53408.32397 34272.41627 57983.34488 96062.42416 58978.05508 46422.60217 121757.8603 56471.28917 33382.39876 97650.59587 76777.09293 56638.26351 49873.40079 56336.09748 26804.56158 19901.83287 47445.16945 132802.0232 50276.06075 82865.92127 33866.1891 33245.43277 68068.53503 53119.0842 111185.0577 29328.8354 74388.89344 39698.77713 31435.72361 21883.4237 68772.22931 21677.9284 54196.82519 29236.12307 55257.06154 56466.09384 31793.70014 45185.65821 45579.72893 35915.85539 9660.45566 61716.4585 59886.65379 0 0 0 0 0 0 17123.07752 16047.86236 16541.76858 44265.11025 39269.68574 66043.18049 67894.95403 38697.31011 110322.5145 64834.74611 48026.17151 88030.50068 54544.24162 57299.84125 56167.16492 24042.61639 49317.97867 61205.58079 62460.22965 93536.56138 33529.89199 47596.20697 44553.58106 45688.48725 63078.45638 36824.41086 64435.84635 42639.50168 76389.39824 83094.74195 73132.50865 53220.22304 60577.7738 80006.70582 42483.47615 47139.01413 59136.06937 27000.27396 87840.56039 42459.27135 83607.37544 40203.66101 48434.38854 38268.25949 27137.47911 119535.5939 70816.30805 63632.49466 0 0 0 MCPP (Mono (3-carboxpropyl) phthalate) 0 0 0 2674.724033 3275.056017 3458.035934 4529.102934 4283.947284 0 0 517.804165 514.9545967 2183.719721 837.2173702 2037.630152 1478.316978 3426.335857 4827.690839 4641.017885 1084.661656 0 421.4901945 3759.630921 2438.566114 752.0848854 5733.880934 3771.555575 1264.240083 2450.499766 645.881414 305.7685255 4660.196231 0 1141.489928 811.1136933 514.6868541 2087.76622 261.3993474 2140.013702 3889.625712 5288.653825 264.9470726 4309.899902 0 1113.223977 1391.352731 968.9300266 1129.384677 3099.69424 574.5393106 4209.303912 1023.352494 1533.753377 743.2231523 4685.872462 0 2449.072129 3400.785632 3138.110482 8147.151025 2499.335265 685.0282628 2960.73773 0 5584.258353 2122.835532 0 1480.593462 1357.577058 1506.269825 8433.828987 2361.000577 813.0502883 2205.132868 3591.886234 3440.232795 3509.509774 3146.484404 0 437.7198958 3914.594218 2918.248037 2281.358996 885.3930312 3241.633204 0 0 0 0 0 0 0 2576.027631 3524.251365 3363.934516 3739.951966 4533.115954 0 0 1086.446548 1488.403577 357.6520345 1440.857511 1377.850951 583.6973629 2526.518619 748.2040498 3083.781677 1070.34051 0 345.1679916 899.6271015 490.9297538 5553.698879 1449.854325 3196.353409 5896.939464 1140.010605 2359.977315 485.6111927 3107.312386 0 413.1917024 846.3779457 1567.526651 564.500546 2941.020013 2034.484271 1573.519002 1435.236568 587.6119907 2431.764351 0 1086.783315 3591.537916 1533.38988 1573.020585 4237.707261 5566.801992 1962.150631 4107.655901 2282.08829 1978.328714 1828.561168 0 1282.736354 170.0824357 926.7853458 759.0829683 467.2997296 3702.663224 4591.58485 5767.433732 5921.326361 2460.034389 0 905.2673106 1463.790586 1542.543977 828.2338988 264.4325811 781.2489136 723.0741296 1103.716926 756.3231933 1396.899828 3243.70406 0 1959.18169 2632.297163 1394.686433 1362.208215 465.410553 2710.344392 0 0 0 0 0 0 0 3317.584768 2122.530129 3062.273735 5753.117031 4748.781822 0 0 1289.744527 2219.582562 1914.035534 2638.913586 3319.460416 1358.833421 3953.772586 2638.859965 602.900302 3218.637584 0 2923.227557 2295.284062 1134.270757 1922.563574 1163.4755 1357.401549 1573.511392 3133.212239 1839.356629 1252.648794 3442.958232 0 1254.497044 1616.22353 2154.871505 2262.739879 1225.666165 971.7204483 3998.437404 836.8506087 879.462171 1657.99842 0 1275.610145 1459.031103 759.8789472 826.8568785 5080.925688 3794.647189 0 0 0 0 MECPP (Mono-2-ethyl-5-carboxypentyl phthalate) 0 0 0 20808.65869 19082.77825 22463.60271 13434.88653 12526.24462 22412.36811 22179.45619 3115.948206 0 20833.55508 5904.63295 13817.62779 14555.73033 71793.01948 9390.115215 30833.49258 12293.98294 17258.75635 6689.42725 22776.21589 25153.32917 0 9399.594659 21722.55006 27748.84551 23861.90045 7484.401249 0 13962.17559 20300.20092 13494.58135 22707.696 5792.226191 5278.68444 0 15644.7658 20701.8078 24838.00087 0 7727.928353 19777.6033 5775.907659 18806.66547 5274.146433 7715.029638 43164.52337 15130.08301 18668.33885 41486.57415 20918.71915 9656.867117 12343.89151 17597.92436 0 10955.53205 7714.757641 131401.59 31424.94239 24326.44563 32348.94768 4087.514137 10231.9649 17013.26055 16211.51361 5065.086672 13880.82393 18236.07662 92290.62837 5891.312686 6585.919748 18684.36002 31032.54495 13571.56293 11475.02905 13964.05062 20525.66822 5101.50907 14608.42867 6504.183986 18410.9696 5926.061941 14440.64139 15959.70161 0 0 0 0 0 0 18643.36925 24620.69135 24999.13767 15667.1278 13008.43388 18135.86256 21159.19092 12508.63802 12352.80043 5257.773563 71208.59131 8966.627363 5822.846654 19480.59509 46191.85559 27275.70132 11826.97204 22110.60244 4822.185675 4917.445162 30411.2188 19619.22026 2977.105921 26159.73453 34550.05121 69012.65192 33889.14517 7177.748819 9837.28275 17313.94418 57486.4765 0 9085.717862 5708.047101 14792.45562 21913.0992 21533.35342 12417.18759 0 13179.32013 14852.21832 6779.897449 23892.82282 8566.465071 8227.630244 20511.46532 21117.99391 13320.55212 14789.20728 7313.61653 6481.677337 10384.83959 15527.80722 9061.838566 3983.785093 18555.27468 6901.638627 4130.913824 12073.19687 25787.04602 12127.60503 15663.90196 10690.46018 15819.06443 17221.86701 29625.47245 15325.99147 8353.468258 7303.689061 6961.713863 4237.975441 56592.81755 8760.828643 8098.417398 10742.18583 15136.24959 69891.49279 6190.756652 11184.51836 24045.59327 0 12688.61947 16412.07378 0 0 0 0 0 0 19231.56698 17991.01293 21494.4605 14598.67835 15861.88243 20684.45257 20695.73444 37303.06777 15264.60999 4846.417391 10221.73858 50372.27043 9530.656279 65946.60898 21335.17633 5949.484076 20718.34504 17987.61656 10232.7277 5694.218026 21467.47187 9145.748057 11945.51317 6486.066031 28347.39065 12310.73219 17586.89364 3761.071878 11646.60886 20071.90163 8741.014506 6538.877977 27125.64104 32216.70592 8769.187042 5939.152387 19450.57589 9780.873716 11676.07019 50271.90483 25781.13632 11617.49454 3788.599502 4377.554356 7997.24713 37509.98442 11962.31896 19469.62028 0 0 0 MEHHP (Mono-2-ethyl-5-hydroxyhexyl phthalate) 0 0 0 4126.590776 6474.131254 6265.928077 5134.23446 6064.439056 8190.602662 9838.653034 0 0 0 0 0 0 0 0 0 0 8914.617827 0 5486.396887 0 0 0 0 0 0 0 5919.241324 0 0 0 6426.019165 0 0 0 0 0 0 0 0 0 0 4529.812674 5587.338843 0 0 0 0 0 0 0 0 6256.957154 6592.957266 0 0 0 0 0 15631.89979 0 0 5425.832859 0 0 8361.622134 21411.96936 14040.21414 0 0 10102.95365 8871.862909 0 0 0 0 0 0 7340.988228 0 0 0 0 0 0 0 0 0 0 8016.700196 7301.510678 9942.345539 4253.119772 4129.564296 7891.507468 0 0 0 0 0 0 0 11469.99735 7292.531328 0 5015.924715 0 0 0 0 4369.985336 0 16837.89027 21405.21801 3916.069833 11086.03985 0 0 0 9878.966145 0 0 0 0 0 15012.94638 0 0 5299.779979 9674.168697 6606.300274 97070.20046 0 0 0 33952.79932 17253.82861 13629.0871 10176.07507 6481.274986 0 8511.81948 0 0 0 0 10788.99285 14854.52167 94086.55588 0 20900.94842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5138.799318 0 0 0 0 0 7932.146252 0 0 0 0 0 0 6138.142965 9252.618218 10355.73341 5043.622967 4492.20501 8021.974387 0 0 0 0 7671.622427 0 0 0 0 5185.714889 0 0 0 0 0 0 0 2618.42807 5999.251795 0 7940.770645 0 0 0 7167.068952 0 9313.019159 20163.18675 0 0 0 0 0 0 0 0 0 0 0 0 7299.003957 10367.17979 0 0 0 MEP (Mono-ethyl phthalate) 0 0 0 15247.38767 15568.77861 15643.16468 40549.45558 37366.25976 13434.08159 15792.34113 0 3556.174754 183995.6149 0 6305.674443 4112.891295 63424.29318 795.6245853 3673.666716 6743.759243 14658.76665 1714.154009 4113.25635 20093.76404 0 41480.07047 9528.078863 0 60258.19751 0 1335.355898 39994.32001 15908.27983 7060.177821 37661.71041 0 0 0 9148.743277 8008.505033 23832.04386 2529.729764 2334.174225 15818.33347 5123.930422 29184.13526 11125.91927 0 14466.88402 14118.11264 11057.9293 27469.73197 4081.334809 0 38548.50001 15331.73298 6548.984648 13565.77024 3960.614589 210233.2643 4405.934901 53685.38825 16975.02753 14555.66313 1434.334524 5827.536358 12443.87559 6284.007421 36110.41338 1826.081172 0 3081.245195 1974.066494 3163.351811 19946.75503 6153.384281 12678.8915 36932.78347 12393.19547 5791.526589 4759.73486 13937.06673 19159.0783 2486.537044 37371.77274 14730.8226 0 0 0 0 0 0 15608.83414 23747.10851 20984.14378 44602.84972 43003.11008 11909.82439 15020.61327 167093.5762 0 7266.358422 11459.9943 3419.524431 5127.033955 9996.905575 1079.321839 18030.6519 1922.83604 14961.91883 0 6347.081283 15296.28507 7300.106579 19284.48301 23584.68753 26718.4848 12235.58229 10054.17511 4680.356867 36454.38855 12980.84441 7331.821765 0 8535.926833 0 7494.034137 7041.411794 4355.592987 8538.487221 0 16000.5 15262.35832 9273.120637 6256.47562 31002.16228 7032.65006 3576.575269 35116.16129 10067.64859 26300.91571 7123.498939 6395.955756 30715.7513 12641.29619 8037.796322 0 4962.845326 0 7853.837468 7138.820928 6981.225819 4742.499185 12172.91167 0 13797.15294 9589.095739 9959.428706 3865.387117 2968.660596 2486.485061 1996.285632 34938.19787 5399.918449 2455.395713 0 32595.93533 13706.9224 6676.464763 4943.513272 3890.234626 35708.11885 16213.01928 36329.04001 15457.50655 0 0 0 0 0 0 13261.26286 17026.80092 19473.80949 45910.64396 45073.49931 19804.708 17266.79798 33986.18513 16997.40721 19993.84396 7670.35695 6133.581378 0 6556.157947 29336.03245 4123.028237 5896.637962 18743.00154 23769.99239 7627.623453 2124.992828 24727.1909 14688.59821 12915.436 23519.43853 6021.904908 3019.522434 5664.972345 38470.73145 17798.00984 7148.363505 4010.079473 16845.34693 12781.04548 0 3922.386597 18338.60097 1688.106855 3611.193838 61562.23825 23024.2007 4498.08184 7626.953305 0 2469.904381 11670.00775 41044.30537 18801.78806 0 0 0 Methyl Paraben 0 0 0 2792.064018 2093.162614 1970.832117 3746.580942 4852.646708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5647.670455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4759.355717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2713.337313 3310.651153 3618.362893 4211.320802 3206.482208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5465.253674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2592.587639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2905.292989 3153.979507 3593.860066 4648.747194 5767.640512 0 0 0 0 0 0 0 0 0 0 0 0 0 1765.0233 0 0 0 0 0 0 0 0 0 4205.354477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5043.497903 0 0 0 0 MMP (Mono-methyl phthalate) 0 0 0 1125.11688 1035.626768 1220.497352 3252.577124 2015.430706 0 3659.193484 0 0 0 0 3329.86711 974.3111506 12504.16783 0 5406.504101 16225.9188 2981.649224 0 2434.009281 6134.768684 0 10804.49177 3038.757557 2662.212461 3571.903677 0 0 0 0 0 2263.590112 0 0 0 3387.942935 51301.09301 0 0 0 3528.007755 0 0 0 0 0 0 8664.157161 0 0 0 0 3032.419257 6060.282036 4732.874965 0 5995.270195 0 0 0 0 0 0 5466.281907 0 2442.4774 3766.174006 30851.9185 0 0 0 0 0 5143.932385 0 4197.21057 0 0 0 3749.420098 0 0 0 0 0 0 0 0 0 1322.534452 1382.336018 1381.69933 2112.76275 1682.224488 0 2976.745267 0 8753.285609 0 6160.87307 0 0 0 0 11056.51921 4593.978103 2966.820802 0 8154.422124 0 1878.202864 0 4884.557576 4206.753707 6090.768708 3401.206427 0 0 0 0 0 0 0 919.2950464 0 1702.254846 0 0 0 0 0 0 0 3732.178278 3571.298408 4058.854943 0 0 3022.891269 0 0 0 0 0 8239.228404 0 0 0 0 5438.617154 0 0 3709.218975 0 0 0 0 0 0 0 0 0 0 0 2522.491166 0 5822.739602 0 0 0 0 2658.309509 0 0 0 0 0 0 2022.861085 825.9191821 1580.923208 2535.212962 2782.30339 0 0 0 0 0 0 7145.500052 0 0 6531.073074 0 5884.109269 3677.970226 0 0 0 3898.807439 6712.862749 0 15768.80866 2935.260102 0 0 0 2067.539903 0 0 7173.879465 0 0 0 0 0 0 17965.27824 3255.427617 0 0 0 0 7825.5181 0 4465.35756 0 0 0 N-Acetylphenylalanine 0 0 0 18299.90436 15586.33084 17135.59846 33141.84038 34691.73842 29963.02014 32466.182 15913.83342 6102.96271 60179.06388 6533.356663 22595.42581 7508.678352 66503.71368 7093.627248 44173.75246 15496.94701 31850.28558 16990.44685 27548.12144 30723.2542 25469.96288 21551.35807 30747.91506 23263.47019 49126.25026 17812.9416 6665.136011 35410.63189 31565.13341 10072.84414 23110.40707 7364.952433 27181.1613 0 50729.55452 28087.2159 18324.40115 5798.82964 33391.31273 34454.60355 17542.13291 12166.74805 7591.120884 18247.35019 42228.55093 12547.87666 63739.52816 10120.70201 59229.56484 7473.225994 35310.38528 29889.03055 92296.47882 27216.87432 22281.13199 47308.49184 34534.86546 14721.9562 33992.57416 20052.88302 57002.95079 53610.4547 29367.25952 18116.42762 15746.32158 44905.84192 55615.21756 21684.56964 6720.990312 36419.02538 38772.02344 16619.05628 62076.11216 31470.1914 32146.48369 10935.35875 15010.97881 15598.49899 47273.55895 9272.518913 33400.44715 27413.28795 0 0 0 0 0 0 17145.54222 19448.20011 20658.01727 36164.63038 37266.93389 25309.20818 31607.80738 11127.19431 33701.53203 14109.77031 21135.85903 13376.49453 13779.92875 32844.45601 25406.9476 30656.28361 22278.25909 30364.12894 4461.548715 5763.362796 10688.99707 32075.1112 7616.660478 27317.43965 44989.43107 21148.22888 44287.14612 27536.1613 31727.08117 26466.98608 27470.42958 10549.79917 34856.49996 3850.050769 29971.75058 24343.56371 43988.13279 18422.00928 8143.008211 50654.16126 30114.83248 38554.48957 144699.5783 39710.88504 18664.74457 34537.87803 44431.25935 22116.91504 18537.60176 102417.6523 94847.5856 25932.63901 18540.33225 16587.90031 7168.740187 38435.19843 11564.14605 11285.24095 22112.53333 160386.1726 24490.06318 22381.19309 27942.76539 26371.24085 19296.02612 14838.63431 20488.85302 7398.715365 0 15819.6374 65016.0613 44198.86436 10322.92553 31321.35191 23931.761 24297.8338 21704.41451 18934.63099 25190.16155 10288.70537 0 35571.63038 32028.60996 0 0 0 0 0 0 16576.84264 16893.04559 21526.75112 43005.51721 37988.25927 42789.6244 32987.49515 14181.90096 27397.77991 24351.13145 26916.00596 64939.97103 19387.29602 61215.09243 82158.29827 10511.33687 37058.01657 35136.37921 9187.880149 22177.13542 7133.198375 19310.61339 15548.21728 24160.05723 44309.10105 23105.27927 20210.16512 12307.64369 33222.57526 34021.52255 13279.56689 36820.3521 39435.23222 27093.33769 19078.78452 38590.80308 20178.54096 24753.83855 23717.59969 53190.71925 43605.43557 19939.15655 13582.80254 8965.658476 19317.95373 75024.3669 30831.55286 34423.51327 0 0 0 N-Formyl-L-Methionine 0 0 0 6653.744339 8070.572866 9075.053829 9517.876198 10141.94501 10153.77937 7911.862531 6070.926156 2204.891292 8065.588586 0 5751.152711 6763.199041 14755.8259 0 5996.121907 9099.271532 4825.880598 0 9094.580581 9554.672247 0 4418.513065 14351.28825 13258.02589 11377.22033 3910.869315 0 8624.477337 9661.796099 0 6721.802587 0 4354.114957 0 12757.45505 11824.15564 10782.85923 0 0 0 0 8203.341571 4623.631734 8383.016025 12688.14465 5945.860073 12414.62963 8008.680532 9451.277736 0 6008.409619 15295.00992 11753.69407 9945.121033 8062.564973 13042.85701 6643.597507 0 7374.254857 4544.865597 11934.2745 10640.07468 0 0 9105.387326 9676.10516 10210.74529 8338.901397 0 10040.21122 6766.321822 9039.921691 0 7805.365748 0 0 5272.020181 13990.56655 6637.939619 3429.116679 0 6566.931229 0 0 0 0 0 0 11093.45525 11946.49305 11027.45102 9128.076943 11922.7213 7912.1112 0 4914.839892 0 0 9124.498789 4886.849042 0 8400.725486 5568.584544 3445.51989 10072.33096 9938.852921 0 3390.568546 3492.159439 9526.215371 4432.780145 0 17118.98177 9074.888921 9120.871191 0 0 7454.679636 0 0 5182.325276 3088.206598 6896.472119 5750.99037 15567.47257 5826.553162 0 9572.626098 8050.814851 10005.77474 0 6867.586243 4378.701954 8093.38819 17820.21194 10286.92225 11461.88669 10615.78061 10226.47296 7683.691759 0 4778.247917 0 3854.271708 4823.881104 0 0 0 8237.816884 9920.6563 4393.223142 0 7024.025237 9734.189323 0 0 0 3595.284849 6019.198526 5714.850503 0 0 6501.534223 11677.18547 19141.89071 4927.426026 0 5677.029766 0 6849.924647 0 0 0 0 0 0 0 5882.787095 9030.385322 10670.93151 10392.67739 8292.43241 4976.49138 16752.16379 0 4555.708953 0 6409.709205 12655.29511 12933.36666 7121.795673 9739.990725 0 11876.84918 7105.592713 8396.426093 5568.123395 0 0 7537.36835 0 7081.212689 8129.785563 12356.09431 8364.977228 5312.362407 7507.93963 2178.01103 10031.84958 0 6566.08613 6468.603554 7888.884362 5815.970532 3875.078571 2751.728485 13619.03792 10220.04591 11164.59542 0 0 5544.477888 17916.6817 6760.809661 9030.06129 0 0 0 Normetanephrine 0 0 0 6422.81351 6878.359825 6732.870615 5588.803656 5946.712318 6381.851809 6953.597084 6042.427974 5493.215899 5462.653347 4728.621133 4697.838594 5688.262476 4717.029299 5184.581719 5408.099466 4957.873578 4385.142552 4767.74491 4977.043305 3852.182493 4034.723837 4694.411948 3541.788022 4366.398733 3923.924582 4176.351892 4036.02687 3600.724168 4520.617503 3165.950859 4976.344237 4465.613124 4989.39201 4985.773696 5814.148267 4431.807893 5844.048275 5557.227794 5256.253065 4776.940535 4168.754924 5335.717608 5410.306136 5339.249875 4809.524962 4889.093702 5219.580869 5150.865763 4545.66413 4300.122558 4824.782797 4423.156236 5172.479319 5300.226687 5015.764984 5636.312845 6706.357601 5696.46587 3866.152645 5807.962604 4883.070124 5158.912061 4761.251061 4705.135375 5958.955109 4773.100322 5097.060961 5709.553033 5469.95368 5745.73799 5127.399918 5995.785342 4543.195895 4724.763536 5036.389305 5127.724823 4716.404159 4673.050574 5790.432278 5535.774268 5973.694958 5320.720846 0 0 0 0 0 0 4686.525629 7457.958374 7948.794578 7524.37843 7013.823276 5204.463722 6345.381429 6327.079378 7639.715828 6953.78355 5175.083692 7743.164073 5835.823932 5861.245957 7656.667042 5659.012392 3918.541421 7429.455899 6049.571201 6360.976252 6853.661167 6289.22719 5173.354408 5869.259294 6137.22701 6336.39545 6346.737923 6322.919723 5677.714264 5151.552677 6504.637203 6607.990496 5458.519544 5526.744595 4834.945148 4676.477005 4748.689816 5374.830887 4998.398295 4693.798081 4022.061269 5823.181119 3867.871505 4746.692122 5656.310171 6038.52228 4939.492273 4480.117491 5819.722493 6105.839005 4098.554328 5485.983772 3972.643441 5052.015278 5708.721958 4954.813401 5894.751348 4259.095376 4652.022191 4787.828989 5239.876019 5240.333152 4561.481146 5791.468526 5454.181423 5530.552137 5247.69904 4808.676482 5426.316888 2586.436112 4703.164399 5495.729021 5735.140044 5467.532617 4615.615102 5887.136847 4002.060409 3424.030799 5105.721399 5579.828382 5162.615975 4925.547125 5073.191115 0 0 0 0 0 0 6488.182818 10333.82679 8370.578771 8762.485873 6910.591304 8532.551002 8310.551925 7126.792167 5524.783224 6153.106401 7407.426017 8077.054948 6448.755922 9300.635357 7693.39854 6647.665261 7398.70997 6798.569592 6619.276124 8393.457318 6359.874867 5784.656641 5422.398038 6750.670625 5917.473518 6601.073983 7334.040706 6920.579036 6197.551382 5645.972906 5652.494681 5844.486435 6360.615642 7530.548476 6053.975751 5643.155943 4718.852788 4410.752495 5587.057665 6314.86481 6473.059221 6413.633569 4429.238522 5672.568482 3062.24418 4060.104811 7115.087297 6645.16232 0 0 0 OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate / Mono-(4-methyl-7-hydroxyloctyl) phthalate) 0 0 0 3012.032249 2672.753004 2322.466616 15222.04139 14374.89706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13916.3982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10070.87209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14034.29218 0 0 0 0 0 0 8432.271205 0 0 0 0 0 0 0 1895.35246 2803.798655 2833.090535 15600.8079 15115.94444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15456.93462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11635.01961 0 0 0 0 0 0 0 0 0 0 0 0 0 9574.94805 0 0 0 0 0 0 0 0 9857.472905 0 4571.094267 0 0 0 0 12729.69784 0 0 0 0 0 0 0 2713.087038 2824.606309 2881.305212 15344.73906 17738.83806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10912.46466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11312.58354 0 0 0 0 Oxoadipate 0 0 0 112980.6459 98820.36531 91689.07926 80567.56251 121117.7839 128774.9045 138717.668 40329.85656 65820.69457 302129.7419 109627.3517 164486.5776 155028.1125 110339.1866 42402.2797 142004.4416 51383.24308 121799.8729 40589.45293 184517.9593 109643.0503 69229.1928 141028.8794 61396.83236 52956.73856 146686.0165 48532.49886 33564.08625 116584.5972 131129.8295 74498.52657 139213.5266 135315.7915 75584.15824 21034.96944 123761.3792 190911.6384 104311.5041 37044.28416 262903.6127 138919.9941 59936.65608 132693.2709 81644.63655 118751.0187 113125.7962 123351.7981 125249.4133 47123.6722 102986.0745 62473.75003 112017.2686 120903.8765 169680.0782 188282.2932 183217.0542 241660.3387 61784.78477 106892.3371 91333.83426 91333.86253 168382.6379 132554.8821 109472.1516 82306.66759 43634.65211 70842.42211 285297.5568 71899.0419 44895.46121 121063.0572 87460.63326 72517.20405 94161.8452 116511.1816 114541.2811 76921.92621 124306.4228 87076.15387 89373.11913 48452.66234 127579.6349 69669.5356 0 0 0 0 0 0 131946.598 137200.7954 127242.2258 123608.7891 128690.6983 96733.73529 129083.8699 83167.1265 134728.8199 85279.76896 95840.46457 54808.26161 54738.81899 140938.0137 316217.3231 191751.6618 71334.60325 126950.8828 47471.14059 67882.97851 61906.6092 81783.53975 87771.65432 109887.0099 148417.7093 86170.49833 85382.31327 51825.70636 108092.2851 102926.3258 77263.4748 60439.30841 117662.1382 42844.32774 240184.8823 114984.0936 172404.4084 66898.69734 178633.1957 253668.7359 119766.7325 96278.56079 151683.2987 85260.49 171458.5769 175905.4943 227739.5414 90511.63773 145002.6475 112769.1129 109436.2752 99231.88207 97329.16072 104954.96 56305.28837 40773.9645 112724.7336 96005.21269 73637.6724 134527.1634 249700.3131 80183.4999 117957.7844 98940.60593 91983.00331 103850.5109 168414.7235 84059.42224 78819.61223 76741.95708 125159.3505 82544.82137 52189.64161 45777.53168 100816.4654 93194.66922 90959.38057 152846.1187 74714.43405 119568.8427 31371.56292 76851.88176 101538.7383 0 0 0 0 0 0 110230.027 109854.9347 117498.3748 146091.7069 156970.4785 146035.8641 144271.2063 87176.58775 158826.3408 84476.82876 153817.4476 197636.8626 91603.97033 151525.2842 154431.3285 32895.92506 285175.258 134323.9154 71703.30597 112790.2837 79134.96125 88983.90567 191071.0785 76387.92158 167766.0111 180868.2051 75275.26685 66894.04695 137245.3168 124267.0865 107647.1891 57648.57648 132005.1997 131732.4676 69659.64161 60993.0052 136119.3893 55096.36508 81031.61083 114023.6461 149217.3768 118603.627 47722.4445 110338.238 47879.08596 115231.2548 113430.0865 128503.469 0 0 0 Oxoglutarate 0 0 0 249549.3159 231892.3828 228786.1086 85163.35899 68118.24198 481905.4609 480521.4899 162778.3518 141680.2639 44346.33954 38633.07577 318020.5364 595118.2571 0 145197.2185 0 52212.52374 485507.9893 279326.3023 236251.0962 338260.8655 104515.9785 483134.6712 0 252680.9615 189395.9209 342419.9553 352914.0334 59084.05185 457803.8477 232245.3279 137159.3161 43186.38439 377754.0151 11664.03936 369620.0499 984290.6413 386083.7785 217961.1504 680927.3857 486460.1784 310684.8701 324692.5703 590192.7678 86704.77345 31010.08357 116463.9726 224692.2943 117275.0188 115879.0533 203079.9868 57881.52214 461376.5917 478193.9695 126375.8405 261295.3535 128569.8338 102090.9055 761455.2259 75466.77105 104834.2332 231771.3726 52273.20911 408986.7589 295539.1948 210683.1598 117523.1049 1067559.52 39224.5744 58122.86885 609990.1456 81842.7199 69160.1266 193432.8534 46662.6027 389329.1021 105218.0302 36519.95307 455562.1475 61703.22502 71544.82595 42080.82957 378817.203 0 0 0 0 0 0 304745.9493 170136.3311 443674.1243 141300.5213 148959.5314 406987.9291 497402.8529 31244.02663 505433.7988 208540.8616 281992.1496 15232.19957 47770.87984 189397.3375 786250.2535 1244449.21 509787.7692 473748.9319 1060393.239 392656.7999 46803.08984 116018.1546 130435.3103 0 334225.7126 264595.3698 814026.2082 92915.30734 119289.8965 413781.9571 122314.3012 47304.80162 34034.97971 1145847.417 383670.1026 488800.573 115833.5538 74353.2405 898027.2435 562547.3812 428755.2117 336859.4885 524722.6728 399649.3931 885542.4139 1220324.547 772745.4836 236278.2458 149992.4787 154010.1302 57480.4694 112609.9938 315071.5688 238310.6616 0 61960.41484 162388.9821 522743.1597 252956.7747 216125.5592 950304.5024 111014.0537 392476.4202 385706.7478 605361.8811 119360.7965 486674.2938 1055237.417 96861.7146 95337.81577 109071.1462 94798.8298 114716.3629 63603.53838 120850.4053 394260.1872 139909.8591 894004.2982 59994.86272 364599.7886 121211.1585 138626.0868 513252.6794 0 0 0 0 0 0 201650.3266 286384.7947 261466.258 100801.0624 141195.9776 440507.5366 411353.6515 76684.38776 18835.91182 280123.9947 91540.27428 551482.6046 143976.4107 0 391575.4861 72814.84732 257395.2091 425792.0981 50018.25948 50491.25432 125501.8578 110946.8823 1256375.551 118626.4116 71795.75552 211829.2669 289973.1614 41702.87603 125330.1183 449644.6712 229887.4434 269082.3542 205733.5583 323835.3257 58039.57386 255118.4467 145574.8177 416571.2568 167669.0621 107166.7084 527666.5941 0 638644.4266 906896.4579 354220.2338 0 138450.7938 452631.1964 0 0 0 P-Hydroxyphenylacetate 0 0 0 50414.22423 43081.76689 55798.53985 69525.20004 76473.45598 36115.54141 54376.33452 40706.73409 38462.31899 103418.668 24359.96801 108603.3775 74427.71263 281453.7725 73340.58872 53136.17245 31934.74824 47080.49633 19528.07025 141490.871 57354.34801 17581.48555 85074.87086 70626.80341 41755.80625 63636.32654 19213.62166 19195.8759 41570.27946 43018.60993 35782.75755 0 32618.67654 0 8862.796888 68237.81313 66753.29559 34312.14942 22120.24818 0 39044.03892 39025.69657 54470.38428 66742.75434 39113.12366 18143.37245 41016.22553 0 35318.45798 48106.88191 39177.65336 35793.12379 62144.53809 76858.50473 0 39080.40942 76743.87681 51409.15513 67314.40331 54529.69839 42571.84252 95475.579 40534.99526 65511.61505 7374.704515 79903.92756 90531.40391 154754.1217 74551.68412 40050.25161 71889.65118 52439.08978 37722.50016 48807.79259 56618.41378 37766.19611 31080.24308 127091.7108 62330.75995 27020.82169 34188.60084 74692.08228 53452.79409 0 0 0 0 0 0 55190.25892 49530.57714 58600.9108 68357.08512 68451.40671 59907.51586 57558.7985 40148.96833 40313.38331 23998.45188 74081.42277 16090.0454 23501.44079 34132.86093 75274.05236 166022.7742 39099.90909 63674.92655 22899.67704 31704.2648 29813.57617 25341.55816 20451.13733 79829.82414 108645.3259 61421.2335 56401.71833 40409.96489 67779.23129 41422.16479 76750.38128 0 70499.75922 31542.63762 46252.42392 58230.53058 68616.92664 39822.12556 26586.69004 46009.91615 47212.50707 37989.32645 54428.1191 61488.01532 53238.29228 40876.50454 107837.9648 50593.78713 43404.72961 94660.02425 84345.52782 63502.83108 34345.86269 51873.31619 26500.50025 11604.42559 40863.88768 125323.336 36077.8788 87438.65259 0 17183.54503 71336.61173 51069.25539 93942.56717 25735.28228 60741.81847 31050.84616 22871.94173 15165.65518 78730.43642 11203.43855 42422.77341 0 51401.08436 35832.59719 30576.46418 34063.78733 46390.93441 30324.45795 6395.409675 61657.45852 63485.34513 0 0 0 0 0 0 39696.62082 44110.63707 48209.89193 77944.89127 81235.65635 55577.89968 49605.7994 44903.38429 111124.284 50583.51768 35960.49544 91104.91167 57109.37813 48798.27173 56590.75466 22089.13278 48222.14633 78384.51186 49684.82434 79179.70159 28674.26007 48793.72249 28831.44228 45837.32008 64254.82487 25670.49829 52838.6061 33757.68137 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47682.51944 32874.26295 34057.77974 47237.14471 44621.51527 54705.45784 48192.13531 43036.46816 41251.00255 37690.32549 34750.87416 36958.74359 30383.85168 29760.24346 18978.30929 32642.67612 39525.40265 33522.84258 37310.02476 31260.79136 26921.2487 0 0 0 0 0 0 26897.66368 43199.2543 40990.06355 33464.314 29948.78819 37610.02395 34181.83853 38352.1178 66553.37237 38137.86201 52367.12541 44255.40807 33895.43937 23628.93516 44447.80207 31626.46063 43492.7884 29574.59149 31903.90969 36161.56071 32638.63904 44815.54642 36340.56201 48756.46857 52039.33389 63838.5123 50591.25888 32712.05553 29924.93247 29738.35021 67849.20804 38009.3233 32639.38952 33461.57375 38279.7527 44344.19977 55221.88193 28373.83519 36410.68241 64055.84909 27158.77356 48297.52251 38707.43677 33040.2317 51909.54075 59490.04929 38292.39886 34882.15499 37025.46781 31026.86677 25101.69293 27331.29289 22401.93518 22158.12598 33868.27987 23304.15431 28523.14447 31106.3484 30735.82413 18840.82918 24206.23408 22250.16891 36989.80437 29281.26915 27532.52407 26092.539 29703.10682 29176.78381 32412.87979 29385.71686 42883.973 27950.52715 39111.79146 29825.99504 25852.51187 27086.4368 50217.29427 29609.10927 24104.59432 31575.99698 52380.24825 31141.04131 28035.68602 0 0 0 0 0 0 33066.73465 47543.92319 49516.44735 61331.41528 47171.60062 38107.54133 32734.91453 54026.37101 47427.89291 61107.44762 63804.17111 77565.79819 73567.70278 61738.34305 60291.1792 44724.96151 47550.83016 43096.41771 56929.68357 61305.68712 45210.94878 50257.15772 64770.42516 34819.60943 38888.24353 79346.3963 74655.03771 47158.1607 45422.45247 35915.05143 50770.68235 78262.74013 54755.77905 90062.24265 42022.83273 65059.91389 33903.28099 56636.87364 49905.84587 74356.88127 37481.03906 78684.67808 54817.28675 45830.64773 108575.8331 89243.40725 43034.06616 33631.43716 0 0 0 Phenylacetate 0 0 0 660962.746 687983.0303 692004.4753 1066445.603 1091079.697 911545.4346 929089.785 920120.1896 116760.5565 570860.9064 590610.2204 1425851.043 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341555.5191 780711.7577 1725163.578 1038966.048 983652.5708 832835.1424 103830.8244 427627.9338 504473.9556 181199.2642 342325.6255 606158.2252 528286.2732 415910.4533 1748876.784 847769.8769 966984.592 771639.7349 588836.1653 517309.9472 619068.289 189566.1278 176409.0531 296912.9348 2780307.205 379396.8938 438912.9184 505464.7459 845841.0325 513235.7413 359006.1793 899471.1564 628762.8058 236923.8137 1055472.256 611163.4771 582482.878 454790.8105 436809.7562 983844.8222 621248.5315 586591.9684 229041.1821 476735.6601 140020.6234 673105.8986 500118.3052 430533.8423 385446.5594 491341.9587 2028388.503 765577.9083 1904841.118 270600.6117 376535.3466 303337.0265 294331.9117 352878.1917 865944.7956 508552.2347 684706.2663 284278.9075 961538.1445 783315.7446 257828.2416 195616.6212 293199.5127 254081.5223 116237.6671 1029704.834 838564.6209 0 0 0 0 0 0 665006.5928 696752.7829 869654.5715 1272473.347 1220481.281 1027288.207 944774.1129 190597.18 521258.901 336300.9697 1769214.665 903012.9781 2937910.601 418113.1563 3100057.113 159461.9351 1264124.173 991351.2482 1548412.667 403213.1359 198508.3237 585682.7162 849426.3589 886765.4653 402147.1095 757072.9665 987863.6356 2125890.744 1161755.418 930960.1817 805209.303 669413.8833 965289.3082 429345.5457 1683061.799 686230.7325 408451.5888 1347787.827 1896009.123 3419553.765 993795.8606 737125.945 118088.9172 222030.3382 1154564.065 2571088.888 985762.9535 921318.275 0 0 0 Pregnenolone Sulfate 0 0 0 11252.96747 12553.0774 19310.28095 19668.02904 20525.87795 34584.42893 31746.09692 22872.57857 5138.552985 18058.82967 8853.268766 34113.16411 20076.50434 69912.43756 7479.270753 114651.9275 28293.81566 31783.93373 2888.375197 18014.48556 19316.16766 21740.80744 58310.08056 46350.46117 5525.264715 22196.80999 5964.909267 0 16869.37625 31129.45146 11595.24783 14026.09266 10794.26061 25085.41129 1851.815919 48599.89631 35690.67804 75725.8922 0 64032.87605 38419.45302 7032.524488 22667.60685 17959.24703 6649.583706 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53801.91588 33534.27482 55438.29982 73708.61582 67179.0738 37676.95472 31129.71975 25537.25352 28081.2665 30631.61417 9013.091453 12797.17232 15336.25001 56542.29086 59334.64828 66739.64447 82039.68492 71197.66864 46948.40071 30491.60105 20446.19644 48788.5552 27145.63107 17074.5295 9148.790754 18630.11065 6531.777716 15404.23979 18562.55461 10987.18377 22296.93188 27075.66448 52249.67977 22088.01326 11424.72465 9096.443439 2673.485807 20746.37373 37406.72318 0 0 0 0 0 0 16252.64541 16211.60437 19561.87623 29380.49518 28706.43877 39091.16511 45229.33818 15688.82703 37201.03096 13726.13416 20755.66765 79587.43243 32832.23736 40019.55664 27671.2573 13056.76171 18667.84028 46837.13159 78948.39044 23480.63954 9833.848191 32119.82631 43113.91319 6028.131892 27471.0534 12616.81292 12410.44963 14099.71574 23228.57942 35368.40959 12626.9075 44499.03343 53547.77223 63594.68677 17638.09018 51792.68833 24237.87033 7296.029488 22805.10157 26604.35169 39597.57228 63174.49002 22010.5421 7106.815956 6102.58174 31422.90274 24818.04895 35945.01594 0 0 0 Riboflavin 0 0 0 13266.37516 12725.8324 11725.81968 28540.31661 31548.78394 87626.85033 80758.74983 9258.479415 0 74425.76612 33334.85932 176827.8702 35054.71335 655914.8303 13623.94076 22862.76592 108590.7863 92886.91201 66464.35264 51768.03293 60093.19998 130381.9451 28009.78781 20535.83429 391201.0841 83394.10719 73298.10864 21473.45283 20925.29484 81896.58049 36357.49473 67387.29428 38195.57567 22030.70882 9664.87514 165228.2548 76955.24207 120942.0865 23896.12499 67127.05999 93438.51593 14749.83158 49859.20171 0 45694.08677 267187.6715 10863.6237 58514.13176 88572.82071 136981.2552 26086.42817 17741.06832 87185.76627 45291.4819 53074.93623 34046.24537 83133.48003 13499.10304 35129.06652 6172.017 6614.687109 11312.94366 12483.35484 11968.79899 99943.63158 33114.68558 22756.58742 45373.2503 11878.52798 14240.31601 11831.07445 3273.771509 11256.05187 4392.113349 15870.6434 17133.54453 3941.417299 7432.537509 51068.12291 20666.82991 0 17333.6884 20284.52707 0 0 0 0 0 0 14676.54996 18953.35748 17723.81729 27355.63095 29244.74749 84992.8164 91874.9818 73352.76278 22580.31619 67875.18314 10085.00841 30242.61268 24871.11572 248120.7022 0 973008.0496 16267.35718 71249.28741 6897.587766 11289.82608 108965.9971 18927.45717 40475.35101 15173.25032 21305.40661 5642.420622 48853.58769 119189.3099 22201.52095 79118.18582 25507.83443 14962.76246 15304.3387 45782.65411 38801.32748 74253.20599 52657.4073 31618.2375 151774.6906 188933.7746 67475.29622 192866.6573 21758.45177 111007.0934 24907.26243 39563.14279 29858.7632 30915.00244 36943.83338 87066.58509 71117.79035 16210.65746 72137.82818 174165.831 24009.20403 54921.62351 14461.90702 19359.03048 12562.38025 7895.131265 15207.62616 19039.85104 14312.72929 10297.67314 15783.18927 0 57457.20366 17125.29756 0 6574.410287 0 10516.70899 8095.909088 6885.178329 11900.99651 11934.84192 21359.08697 31793.00541 25744.82332 9148.352633 5019.763682 11630.88179 18505.86146 0 0 0 0 0 0 10644.50035 12953.62446 17866.05202 33471.14326 37821.42609 93055.03447 86580.83239 111409.1625 317676.919 54629.25664 118752.8787 78486.80628 49568.95303 63132.32852 42595.40435 24599.14317 56839.27788 86381.97522 32158.90077 315388.5673 60956.8192 4343.366651 40637.65859 74582.16819 370689.5615 33668.60891 36808.61302 56684.97744 24546.03871 87304.4561 328357.6086 12647.37235 343825.4625 27964.2869 10928.01828 16514.22832 246669.0232 36715.86955 46461.07796 141105.1982 126406.2047 86794.39062 292624.6348 41949.45598 30094.98395 12677.9109 20247.26317 104370.507 0 0 0 Rosmarinate 0 0 0 8436.104258 6404.524321 7318.064566 5780.639416 8027.007954 7701.062647 8291.237618 4283.376107 3528.934595 4770.243925 2257.722952 11936.83651 6595.794098 7735.168372 3687.316963 10843.01767 4021.462033 6619.977365 3109.102722 5905.095016 7385.934539 2088.634926 9881.240665 18243.8386 4185.236353 4134.826964 3461.671866 1846.572946 6694.077047 6414.744221 4466.147185 7003.8617 1018.489494 4177.862899 607.134544 29493.22319 5712.89988 12241.68438 1805.884238 4641.409885 8561.74728 7911.257098 6003.766257 4866.244809 3206.270369 4966.847164 4356.003755 7429.826932 2011.008927 8597.787609 3067.998836 8674.505071 5842.274588 9741.457836 15351.90253 3586.500177 12503.14587 9434.616415 3958.653017 13490.45938 3157.349198 10842.30549 4291.051327 9293.394144 1546.833347 9758.302204 8062.849462 15042.73543 4140.593672 3195.890789 8700.289646 8927.690428 2308.922478 8154.340956 7260.814939 5422.659143 2374.929008 5584.469441 5409.974331 8882.688078 6279.67386 7913.153722 7199.351789 0 0 0 0 0 0 5541.827059 6147.170437 8392.374749 9590.599525 10616.30977 7425.697656 7657.06954 3762.169309 7577.219689 2512.549549 23842.92579 3504.487274 4649.599228 6806.019218 6916.629971 19901.40762 6042.815053 7678.303892 2629.364666 3204.674834 3754.953754 9664.466814 4412.357818 9367.948491 12653.82834 16307.05671 9884.658926 2756.849341 6922.537782 6799.368631 10556.72885 1059.002421 3470.611349 2750.855798 5936.068962 7632.269152 9752.082389 3223.86332 2751.96055 6385.591378 5342.549682 7140.145882 7885.037905 7593.48469 13504.04738 10799.60852 26894.41812 5405.525213 11090.34547 5646.05954 5124.144591 6420.80279 7549.142532 3581.716186 2564.634292 5495.539554 2815.650441 5898.810552 3962.603296 7677.59662 4968.141645 8603.72809 8057.199115 6115.051651 4506.115227 2420.549199 7572.68992 2267.584627 2669.724807 2792.696652 1675.916768 1679.427798 4247.579385 2018.864945 7850.513379 7246.09276 7278.370481 2518.376529 4990.610865 8305.505297 1439.922199 7410.573605 7424.462632 0 0 0 0 0 0 4566.402649 5886.431149 6674.002799 6748.286799 9550.978878 7829.320047 9054.582231 2483.215177 6819.66897 6210.131489 5780.178193 18747.28083 7026.686464 3365.058576 9962.705368 2599.908638 4575.571073 8065.322892 2877.421627 5042.468914 2593.834089 3846.693106 7627.462874 1391.088989 4096.176811 3473.257949 4506.85894 1801.383157 9561.447252 8689.961809 6162.953895 7181.660374 5766.279027 19245.46858 3148.45598 6611.34051 2631.741129 3925.507696 5489.46081 7617.436379 10943.20166 6620.225625 4636.897904 2670.269575 2845.622719 35093.27939 7984.896604 9322.000438 0 0 0 S-Hexyl-Glutathione 0 0 0 0 0 0 9691.158288 11075.6199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10463.9421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10396.47228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11787.28106 0 0 0 0 0 0 13470.55835 0 0 0 0 0 0 0 0 0 0 14898.15163 10255.7453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7222.993828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9715.606686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10370.74585 0 0 0 0 0 0 9695.343193 0 0 0 0 0 0 0 0 0 0 17130.9655 11095.07863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7394.353243 0 0 0 0 Salicylate 0 0 0 167920.2673 158270.6573 166650.2007 168606.2931 165768.316 32210.84298 30811.35249 113922.3129 8275.548108 50649.14132 31870.48526 5337.080822 29097.7632 23213.88685 0 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9313.746723 0 38180.09862 150480.616 33860.38574 9188.764239 80046.01859 31467.13673 0 19421.31209 74645.83301 648908.0478 0 5402.237221 62862.0678 40390.80607 0 0 13155.9632 0 0 171899.3549 31218.54219 0 0 0 Salsolinol 0 0 0 349360.7213 335035.5064 334857.7211 336129.2221 311394.5092 329449.4437 335243.9655 322945.4771 314707.6693 322450.476 319281.0916 316581.0842 331698.53 319502.8366 302142.1807 295587.1742 295335.3927 306261.1929 307080.133 336920.3626 321866.614 320024.0831 336188.6295 308102.7818 300979.3896 310252.7209 309415.1081 311038.0723 296520.2965 298751.1508 291066.975 308696.641 329186.2475 281005.4372 295045.3467 311258.501 295281.7118 291449.0733 294980.5995 287061.7207 273553.9793 304912.4302 290090.8672 305667.801 287933.8163 321359.705 302183.0301 331671.9896 293407.7271 294234.4446 291364.5627 297559.5681 297561.3433 300593.0355 285153.567 298777.3537 288301.955 286517.6314 299059.4824 284463.8447 309893.6762 293853.5544 292395.3427 304528.7247 318337.2354 295006.2332 291386.9383 281548.7365 309168.3785 314643.5273 296285.0762 285925.6175 290301.2275 292923.363 311959.4983 312419.6091 288224.9397 314391.6998 291079.0264 280388.145 276035.6409 284280.8663 290848.3299 0 0 0 0 0 0 269568.4147 429782.3434 424988.5591 435119.0698 409061.9873 327309.4902 410474.8779 383338.5374 383674.3735 375731.8523 387968.7838 392216.0217 360137.9832 404019.5526 404812.2942 250786.2338 278295.9417 400791.6063 391247.9825 369538.6638 411597.0683 369679.8293 366883.1435 377604.8209 359527.6437 376080.0703 380298.1736 366284.8766 352026.0521 335351.3811 356055.3769 364786.1199 335258.018 307555.1633 314949.689 304227.9319 333969.3445 301343.1062 281584.8165 301394.9848 301758.8304 320298.5879 286660.2662 301537.0453 304461.0717 346899.9108 323846.3646 288880.1284 269050.8811 293104.0731 294876.2251 276204.9754 262884.329 302546.0982 304821.2601 259655.5256 276823.9406 265229.2383 276177.6782 283552.9633 265988.9164 279819.2993 313686.9408 366746.6171 318367.2685 347763.313 322881.7674 297656.2156 303474.9301 187580.2146 315295.4952 324495.4659 321752.2393 304686.4339 314513.4174 329385.4971 317033.9268 239323.5935 291437.8944 299965.2113 344845.2308 317425.6293 361159.3324 0 0 0 0 0 0 341541.9837 418861.8332 400264.7295 405027.8518 378262.7035 376556.2669 336691.4371 318484.8081 335876.0543 319579.5292 381620.2422 392359.0586 365190.103 368294.371 318324.4611 288786.4928 319208.0928 297027.1002 319424.0396 335024.7959 316972.1785 310837.7954 309721.6456 344022.9971 328988.4298 341285.4923 346747.4977 342163.3794 333835.2585 342736.8545 351804.1339 364312.9125 363149.4343 367784.6911 329054.9852 320300.3066 256768.5233 255419.6242 354592.8718 343137.9974 379240.7075 402629.3166 348221.016 356298.3374 264190.8197 297798.8111 402598.2787 407211.1332 0 0 0 Sebacic Acid 0 0 0 159306.9339 143298.6942 156519.9287 163137.205 165119.9937 274143.1177 260954.8884 81218.60479 43181.77931 97488.00173 36905.29597 171266.2748 62339.23642 543922.5653 91144.33443 354583.2237 179708.208 278003.6809 25231.92299 171253.4591 387804.1139 61286.18152 314837.4448 345105.0651 57563.21418 210594.9544 23657.6205 48220.99859 112052.4488 253339.2555 52460.2454 77399.30311 39510.18452 211961.9524 151879.2215 191026.1172 100669.023 695786.7313 42927.65636 176735.5066 267239.663 52333.99833 389332.5256 175689.1387 129216.688 47282.60641 36705.82558 90344.59664 85037.9005 37126.49819 39441.26424 128941.2202 254210.4605 226281.1324 424763.0756 106349.6663 391650.5078 46190.4686 75079.37589 228643.4594 104462.8992 434590.226 81561.81824 248890.9377 124666.926 162509.6086 904696.861 333372.9153 106493.7166 175172.4149 416512.8121 242409.866 91116.09663 198191.13 122241.6562 254364.4813 25021.88683 179592.8745 100114.3962 62504.06214 77628.97737 132342.1534 230583.1171 0 0 0 0 0 0 126171.7901 215757.1906 190874.2244 181268.4865 172070.7636 233778.6023 292600.07 24965.341 153618.3877 30731.31192 421842.5607 107558.4425 44458.2234 91114.71663 106020.4257 298081.5534 94440.9187 292794.0312 27991.21793 42828.96917 32238.31299 74717.83302 64846.36937 276976.7811 1001721.679 371108.7974 320507.6894 40193.22531 128666.9926 232758.9828 250246.5328 86806.82882 120684.3596 41490.85019 195426.1851 133113.9705 201207.4763 48814.47764 67215.11861 181528.0237 209015.7445 238735.8831 1050424.77 77100.36042 67684.45944 91658.5101 562245.8997 352320.5961 277496.2421 239066.4803 220919.6943 110540.4142 207412.4155 80723.73788 35962.2682 95620.27095 132047.257 142074.6215 491283.9486 1154917.002 111068.1253 254274.6416 308649.6856 208781.5988 160015.3497 141065.6882 136721.8359 85124.28478 87098.06835 57580.51095 78118.20746 33285.36094 176923.6653 34083.83727 109374.9965 226340.3605 218519.4703 122273.7384 27452.75137 103037.3739 21745.48007 107822.6599 248892.4983 0 0 0 0 0 0 150351.4898 148899.6995 160961.0358 174042.0511 159574.0172 331229.525 261383.761 115166.2949 553207.6539 66165.87233 180445.3922 209887.1877 158274.0441 194390.1612 178378.3462 115983.8099 83921.5561 276526.6654 139785.07 477908.3197 65195.10179 128356.0843 75164.82983 46247.58154 34872.87673 53908.62126 47194.82995 58676.98136 140713.0362 301434.1894 154434.1541 170155.7801 113144.9386 155003.2338 98226.16349 159788.1115 56719.87271 115983.8383 74724.88051 148838.6557 337608.6825 159196.0763 66364.12717 53071.17815 92636.48518 204444.0812 127545.2445 308982.8268 0 0 0 Sorbate 0 0 0 46377.45966 36813.78398 38132.05071 40142.94991 40609.61326 64983.21552 38700.41801 33355.16227 12438.36877 0 18262.73815 62764.69788 27545.08652 0 122362.8526 161355.4818 33646.98972 46173.75071 29750.70038 48250.44304 58778.04706 10913.92066 0 70791.20602 19968.6202 0 28961.99588 7887.106712 36141.45603 55709.66408 46915.61658 0 26014.45971 74432.36749 16157.3107 0 69855.98415 45951.86752 7482.123807 0 0 28863.73935 0 74702.42184 37990.63241 59925.79688 25399.62465 0 27991.32924 28198.58885 31426.24267 29571.31874 22670.74695 0 165410.1087 55312.59383 133098.7244 0 37747.53158 0 19568.63518 0 0 48897.55268 44623.20559 34041.11281 0 153573.56 0 35342.1364 0 0 22015.05202 0 0 54341.81538 16981.97841 93610.86429 84755.01904 47751.84359 11249.28001 0 56716.36142 0 0 0 0 0 0 42737.02591 39813.8133 54762.78694 41618.46307 46642.64677 0 30662.22877 27339.74378 128681.0295 18476.55647 0 0 24003.66502 21117.13791 94413.669 80924.79241 92027.34187 48156.39767 11662.00235 34970.98184 22047.97668 0 21192.64844 64831.01291 70275.3933 0 62583.5878 12304.5874 30858.40307 33562.14569 44798.80935 14053.96819 0 10282.81542 0 45361.91262 0 24203.27061 21737.8239 55268.27877 0 0 0 18833.58219 75712.46013 54567.95372 69600.38823 0 0 31354.01103 0 0 0 16574.42863 0 29239.00181 0 0 33282.48474 0 75629.40181 0 0 45074.83552 44854.97758 7659.480214 63091.73989 0 51042.44999 0 29101.45953 37154.81051 21873.5861 14639.75152 0 0 0 0 10015.32358 0 9307.037092 0 37834.63476 0 0 0 0 0 0 26407.63802 27244.02527 35238.6977 33325.328 42528.90677 74209.38702 0 17702.05075 37616.48735 51632.68236 72017.9726 0 44660.46162 0 0 8209.555355 47329.2071 34002.12777 25635.51788 34150.93767 0 51060.33054 49263.68632 10162.58798 38143.33413 36608.89165 20404.44788 29300.89496 0 0 21579.94872 0 33444.79583 26811.92968 19571.36586 0 0 0 20152.03938 65501.8019 0 19655.63721 8650.310908 31956.71078 25192.32282 75299.88862 0 57825.25946 0 0 0 Stearic Acid 0 0 0 45274.47942 37101.32687 35533.88972 43165.49756 48674.65357 45955.557 41082.32186 56658.80378 50908.37092 57886.6614 32727.88774 49113.20248 46352.42409 79810.87223 57511.90389 74972.57616 50755.8464 40801.1231 31504.5529 48074.23954 43686.53651 41404.81383 37091.57545 46474.40444 44976.59762 42394.20261 35799.74491 40527.0872 46478.17663 40558.47623 62051.20277 54541.8216 38682.03799 33279.39616 115017.652 48918.67206 68181.81334 50307.06089 41375.7235 55931.864 50708.41241 45364.97659 57708.13252 55559.96064 52868.51166 33684.80235 37471.4173 75967.6732 42410.06848 42323.65954 65338.26877 43065.85333 51591.47006 88430.68898 103007.5871 89923.90288 94046.19876 88125.53018 56328.54007 58101.37293 50300.96004 65262.52946 67305.71167 53533.94668 55792.46149 70913.18794 72351.10359 80283.12633 82774.74606 65523.26021 56073.55833 60696.26957 50842.30559 47091.79532 46104.83303 43999.12549 30765.73047 58665.53132 70676.17201 58320.25494 54358.31903 46439.34494 39751.31987 0 0 0 0 0 0 38232.38194 58896.78162 61970.02423 57174.49203 48146.8471 60515.51818 59951.86072 61363.52433 103418.2653 51398.05095 76241.6143 67254.30035 38983.41316 30239.32984 65773.10323 44045.10707 59707.88931 50796.13868 48482.18307 57934.39118 42328.08371 65460.91368 51521.74801 56611.05198 74313.50333 93898.24468 79486.38128 49745.15145 54218.21323 41878.75916 100864.4069 46426.49341 49074.28396 46835.81046 66539.45634 64269.54652 78465.09596 36326.06468 46185.25094 94170.80478 39878.54385 76603.73987 57781.21211 61327.56 79297.15364 92631.18199 60080.87576 52834.8525 50395.6996 40715.90993 39195.12943 38761.0538 31066.09823 31050.76712 43141.40195 38481.85111 40373.12764 50142.42833 39066.11263 27348.65373 33313.61378 30764.84908 54183.91582 45291.30074 35724.71522 34133.82038 43830.40732 41704.79603 40945.06928 39082.11976 69426.12253 33828.95896 60292.55835 39480.31805 37198.01484 34899.88485 78063.49388 44125.00174 28291.52824 47247.27243 73003.73341 47505.35238 35405.93069 0 0 0 0 0 0 42717.87937 72854.77098 54937.03515 89961.20218 89849.73904 59532.52358 46046.32452 95463.34341 68317.71989 91975.14009 87602.49358 123244.1898 105082.884 106416.7493 77555.71949 67669.06592 68635.70386 56161.51426 70597.81556 89964.44143 57921.25948 78511.92348 111150.3532 45214.84289 51685.41832 126654.1226 106943.8184 73337.75479 73547.03929 53383.21574 71760.29474 119506.3643 99826.46093 120141.4806 53248.78067 105897.0839 42229.56843 87858.63961 70229.15214 110776.1551 47750.27017 126187.0372 86298.66759 75627.70594 163404.6055 133255.7174 69150.34433 51118.99129 0 0 0 Suberate 0 0 0 477813.6031 443735.9935 482833.8627 558778.435 552995.8593 694869.4926 702524.9597 103593.652 73105.41866 86792.62352 41563.8928 594371.2284 52902.77861 1599331.2 1578303.972 738942.0818 189270.2373 649462.2478 5591.2828 577778.9279 784500.9503 51743.1773 927486.2536 865165.2663 25635.8534 223756.2727 7703.611413 37480.85728 536380.4788 619756.5079 157736.1736 234336.1889 76957.62973 215120.4675 213054.4806 309829.6244 654879.0863 744276.9572 27060.05642 594157.4387 690657.7588 70430.24004 244027.184 452867.8085 13984.39933 27750.50015 19004.93543 410563.3904 25127.22409 14341.65808 142195.8734 533087.8021 554066.9148 1000084.371 1852555.968 606220.1974 1888869.389 291381.9781 97894.52397 659541.6638 97933.08627 645680.1184 390595.7004 613949.7952 234430.068 504069.6836 1091790.465 1363428.773 502543.5481 298000.2272 1491085.757 650236.0771 62256.00749 837554.4185 539189.4275 622373.3479 10834.7684 1261347.772 569404.2644 54845.00277 128759.4483 501094.3936 604078.8953 0 0 0 0 0 0 481867.4028 642112.9751 631903.0074 623711.6811 633930.6239 512995.41 636462.9064 142002.0153 955034.4144 11660.12224 516011.993 175187.8101 39061.05936 101200.3233 807445.1291 1320614.962 628155.024 653401.2138 21987.24303 199726.867 14256.6018 290666.6639 124794.3567 1358644.492 3123301.751 499587.0737 506500.7278 8780.552698 526188.2934 477547.1039 503475.6632 22066.97181 304602.6194 23834.16368 777245.7389 280568.3039 513006.6237 13956.32421 64232.01733 297291.4696 515683.3372 443449.4849 1218087.505 106810.1484 555112.3211 727708.7613 3665622.02 475772.0214 2132855.824 490790.6995 477830.3312 476013.8217 451666.2915 39873.2153 79431.03791 241818.933 150022.3246 591955.5725 931845.5674 1119681.027 1182523.339 2398023.582 474449.4847 512932.8157 236184.54 132519.5868 766227.6151 199757.7361 125540.9002 98125.90611 7885.249417 11320.79479 269003.5955 10217.13152 518619.3578 518210.2904 391382.051 215990.1163 11439.30373 675503.9075 55497.20122 518216.0034 624494.427 0 0 0 0 0 0 458748.6633 402427.526 593412.5531 581979.1199 557146.3676 619057.2332 513153.2156 420312.1293 633518.9186 228949.8625 1682299.542 640365.5765 262167.3268 616229.052 930467.1894 62582.24892 565147.6916 635676.8157 47330.06868 580337.4059 102168.9563 421114.5794 294506.6497 14393.38805 8864.392437 336845.2407 194262.7486 11180.11206 602798.6987 644367.7142 109724.1483 313891.321 279924.4449 1068921.964 21888.67832 278815.5052 15341.59613 153666.0987 80957.28655 501831.8772 609554.2548 477145.7919 146460.9879 115090.4047 93271.26078 703818.8578 646833.5457 696021.6068 0 0 0 Trans-Resveratrol 0 0 0 0 0 0 5839.423276 5122.621412 4388.705852 3453.856039 0 0 2754.424187 1518.047107 0 1337.463591 0 1903.780928 1614.7713 18289.44798 3552.061146 2751.329666 14793.51615 2464.912949 1891.795392 2474.323966 1355.960455 0 12450.22255 2412.026055 0 0 3021.98333 0 0 2212.19423 1833.674848 0 2476.250941 1638.755041 5732.072965 0 0 4229.569168 0 2668.856033 1672.887765 7554.937042 2388.368141 1653.641686 0 0 8816.146316 0 0 3444.86381 0 0 1962.823934 1748.197045 2128.777428 12923.78006 2482.495715 0 1563.367443 3062.615387 4854.841418 0 5207.477999 0 50914.1659 3048.99775 0 2955.299647 2848.717885 8392.666414 2293.878491 0 3965.049801 0 3511.5768 4061.649331 0 0 0 3001.499838 0 0 0 0 0 0 0 0 0 6502.627757 7263.336225 2440.3773 4128.500005 0 0 0 3848.759072 1668.965075 0 4072.990464 20803.09894 5436.080991 2178.472092 3426.898406 0 1395.278185 4127.622949 2093.825072 1064.58927 2216.923575 1836.515189 2926.680997 2414.897297 1622.716774 0 2910.654714 0 0 1427.097998 0 3130.741248 2166.121968 3402.72748 2765.955793 0 10886.24355 2638.975544 1759.605564 2273.438887 1791.893856 6093.116225 4792.479833 2979.218069 2260.241852 6775.055084 0 2073.856041 0 1342.784891 967.8839832 0 2337.461561 0 1661.705622 0 3297.670815 0 7769.321581 2519.794257 3470.201745 1161.165759 4997.810554 2434.712255 0 0 0 0 2387.591143 0 1529.474122 0 2695.59144 0 0 1453.038636 4191.437614 0 0 2927.055415 0 0 0 0 0 0 0 0 0 5941.720752 8965.657403 2614.951909 3549.211832 1265.226177 2178.742188 3170.961943 1627.160677 3507.924962 2792.538739 3765.471654 0 0 0 3765.106136 0 0 3582.966877 1454.723519 0 3986.123517 3067.436337 0 2667.7974 1501.827781 0 4765.734306 2493.112487 2856.991474 0 2232.680927 4537.535115 3107.924461 1571.64999 0 2398.878004 115045.0919 0 2082.704941 0 2283.391141 990.0468883 3459.590187 0 3916.344283 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula Mass RT_min RT_sec Adduct mz 10-Hydroxydecanoate C10H20O3 188.1401 4.83 289.8 (m-H)+[-H2O] 169.1217 2-Hydroxy-4-(Methylthio)Butanoate C5H10O3S 150.0343 0.79 47.4 m-H 149.0265 2-Hydroxybutyrate C4H8O3 104.0477 0.63 37.8 m-H 103.0399 2-Hydroxyphenylacetate C8H8O3 152.0475 1.27 76.2 m-H 151.0397 2-Methylglutarate C6H10O4 146.0579 0.96 57.6 m-H 145.0501 2-Methylmaleate C5H6O4 130.0268 0.63 37.8 m-H 129.019 2,3-Dihydroxybenzoate C7H6O4 154.0266 1.84 110.4 m-H 153.0188 2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate) / 3OH-MBP (Mono-(3-hydroxy-n-butyl) phthalate) C12H14O5 238.0843 3.69 221.4 (m-H)+[-H2O] 219.0659 3-(2-Hydroxyphenyl)Propanoate C9H10O3 166.0629 3.48 208.8 (m+HCOO)- 211.0606 3-Hydroxybenzoate C7H6O3 138.0316 1.8 108 (m+HCOO)- 183.0293 3-Methoxy-4-Hydroxymandelate C9H10O5 198.0535 0.63 37.8 m-H 197.0457 3-Methoxytyramine C9H13NO2 167.0947 6.58 394.8 (m+HCOO)+[-H2O] 194.0818 3-Methyglutarate C6H10O4 146.0582 0.8 48 m-H 145.0504 3-Methyl-2-Oxindole C9H9NO 147.0683 0.96 57.6 m-H 146.0605 3-Methyl-2-Oxovalerate C6H10O3 130.0629 1.23 73.8 m-H 129.0551 4-Aminobenzoate C7H7NO2 137.0478 3.11 186.6 (m+HCOO)+[-H2O] 164.0349 4-Coumarate C9H8O3 164.0473 2.73 163.8 m-H 163.0395 4-Hydroxybenzoate C7H6O3 138.0317 1.27 76.2 m-H 137.0239 4-Quinolinecarboxylate C10H7NO2 173.05 0.63 37.8 (m+HCOO)- 218.0477 6-Carboxyhexanoate C7H12O4 160.0737 1.54 92.4 m-H 159.0659 Acetyl-L-Leucine C8H15NO3 173.1054 2.75 165 m-H 172.0976 Adipate C6H10O4 146.0582 0.8 48 m-H 145.0504 Anthranilate C7H7NO2 137.0478 3.11 186.6 (m+HCOO)+[-H2O] 164.0349 Azelate C9H16O4 188.1049 4.16 249.6 m-H 187.0971 Benzylamine C7H9N 107.0737 1.22 73.2 (m+HCOO)+[-H2O] 134.0608 Biotin C10H16N2O3S 244.0915 1.57 94.2 (m-H)+[-H2O] 225.0731 Bisphenol S C12H10O4S 250.0321 3.66 219.6 (m+HCOO)- 295.0298 Butyl Paraben C11H14O3 194.0935 5.73 343.8 m-H 193.0857 Caffeate C9H8O4 180.0421 1.54 92.4 m-H 179.0343 Caprylate C8H16O2 144.1137 4.15 249 (m+HCOO)- 189.1114 Cholate C24H40O5 408.2867 6.15 369 m-H 407.2789 Cis-Resveratrol C14H12O3 228.0798 4.52 271.2 (m+HCOO)+[-H2O] 255.0669 Cortisol C21H30O5 362.1958 4.48 268.8 (m+HCOO)+[-H2O] 389.1829 Cortisone C21H28O5 360.181 4.37 262.2 (m+HCOO)+[-H2O] 387.1681 cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl) phthalate / Monocarboxyisodecyl phthalate ) C18H24O6 336.157 5.7 342 (m+HCOO)- 381.1547 Deoxycholate C24H40O4 392.2914 7.1 426 m-H 391.2836 Dihydroxyacetone Phosphate C3H7O6P 169.9978 5.36 321.6 m-H 168.99 Dodecanedioic Acid C12H22O4 230.1516 5.54 332.4 m-H 229.1438 Elaidate / Oleate /Petroselinate C18H34O2 282.2555 9.99 599.4 m-H 281.2477 Estriol C18H24O3 288.1686 4.2 252 (m-H)+[-H2O] 269.1502 Ethylmalonate C5H8O4 132.0426 0.85 51 m-H 131.0348 Ferulate C10H10O4 194.0573 3.16 189.6 m-H 193.0495 Glycochenodeoxycholate C26H43NO5 449.3127 6.14 368.4 m-H 448.3049 Glycocholate C26H43NO6 465.308 5.51 330.6 m-H 464.3002 Guaiacol C7H8O2 124.0526 1.26 75.6 (m+HCOO)+[-H2O] 151.0397 Hippurate C9H9NO3 179.0584 1.21 72.6 m-H 178.0506 Homogentisate C8H8O4 168.0442 0.63 37.8 m-H 167.0364 Homovanillate C9H10O4 182.058 1.49 89.4 m-H 181.0502 Hydroquinone C6H6O2 110.0366 3.94 236.4 (m+HCOO)+[-H2O] 137.0237 Hydroxyphenyllactate C9H10O4 182.0581 0.92 55.2 m-H 181.0503 Indole-3-Acetate C10H9NO2 175.0638 3.64 218.4 m-H 174.056 Indole-3-Carboxylic Acid C9H7NO2 161.0478 3.58 214.8 m-H 160.04 Indole-3-Ethanol C10H11NO 161.0842 3.01 180.6 (m+HCOO)- 206.0819 Indoleacetaldehyde C10H9NO 159.0681 0.77 46.2 (m+HCOO)+[-H2O] 186.0552 Indoxyl Sulfate C8H7NO4S 213.0097 0.9 54 m-H 212.0019 Itaconate C5H6O4 130.0268 0.63 37.8 m-H 129.019 Lumichrome C12H10N4O2 242.0798 3.8 228 m-H 241.072 m-Coumaric acid C9H8O3 164.0473 3.53 211.8 m-H 163.0395 Mandelate C8H8O3 152.0475 1.27 76.2 m-H 151.0397 MCPP (Mono (3-carboxpropyl) phthalate) C12H12O6 252.0626 3.13 187.8 (m+HCOO)- 297.0603 MECPP (Mono-2-ethyl-5-carboxypentyl phthalate) C16H20O6 308.1282 5.05 303 (m+HCOO)- 353.1259 MEHHP (Mono-2-ethyl-5-hydroxyhexyl phthalate) C16H22O5 294.1479 5.09 305.4 m-H 293.1401 MEP (Mono-ethyl phthalate) C10H10O4 194.0573 4.02 241.2 m-H 193.0495 Methyl Paraben C8H8O3 152.0472 3.76 225.6 m-H 151.0394 MMP (Mono-methyl phthalate) C9H8O4 180.0419 3.19 191.4 m-H 179.0341 N-Acetylphenylalanine C11H13NO3 207.0895 3.01 180.6 m-H 206.0817 N-Formyl-L-Methionine C6H11NO3S 177.0449 0.8 48 m-H 176.0371 Normetanephrine C9H13NO3 183.0896 6.32 379.2 (m+HCOO)+[-H2O] 210.0767 OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate / Mono-(4-methyl-7-hydroxyloctyl) phthalate) C17H24O5 308.1622 5.57 334.2 (m+HCOO)- 353.1599 Oxoadipate C6H8O5 160.0373 0.42 25.2 m-H 159.0295 Oxoglutarate C5H6O5 146.022 0.4 24 m-H 145.0142 P-Hydroxyphenylacetate C8H8O3 152.0475 1.27 76.2 m-H 151.0397 Palmitate C16H32O2 256.2403 9.81 588.6 m-H 255.2325 Phenylacetate C8H8O2 136.0526 0.92 55.2 (m+HCOO)- 181.0503 Pregnenolone Sulfate C21H32O5S 396.2029 5.45 327 (m-H)+[-H2O] 377.1845 Riboflavin C17H20N4O6 376.1376 1.81 108.6 m-H 375.1298 Rosmarinate C18H16O8 360.0876 3.74 224.4 (m+HCOO)+[-H2O] 387.0747 S-Hexyl-Glutathione C16H29N3O6S 391.1741 4.5 270 (m+HCOO)- 436.1718 Salicylate C7H6O3 138.0316 3.94 236.4 m-H 137.0238 Salsolinol C10H13NO2 179.0945 6.4 384 (m+HCOO)- 224.0922 Sebacic Acid C10H18O4 202.1204 4.71 282.6 m-H 201.1126 Sorbate C6H8O2 112.0524 1.22 73.2 (m-H)+[-H2O] 93.034 Stearic Acid C18H36O2 284.2714 10.51 630.6 m-H 283.2636 Suberate C8H14O4 174.0892 3.33 199.8 m-H 173.0814 Trans-Resveratrol C14H12O3 228.0799 4.08 244.8 m-H 227.0721 METABOLITES_END #END