Summary of Study ST001048
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR000702. The data can be accessed directly via it's Project DOI: 10.21228/M8XT3P This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.
| Study ID | ST001048 |
| Study Title | Pediatric Inner-City Environmental Exposures at School and Home and Asthma Study |
| Study Type | CHEAR Study |
| Study Summary | SICAS 1 and SICAS 2 have extraordinary opportunity to evaluate the role of diet, environmental exposures and asthma in the context of school and home specific exposures and capitalize on all the data we are already collecting. Asthma affects 25 million Americans, particularly urban minority children. Children spend nearly all day in school, yet little is known about the role of a child’s exposure to widely disseminated industrial chemicals on asthma morbidity. Early animal models and population studies have begun to identify an association between phenolic chemical exposure and asthma development through proposed increased regulation of an individual’s allergic immune response. This study, nested within a school-based environmental intervention trial, (School Inner-City Asthma Intervention Study, SICAS2) , will enable urinary biomarker analyses during a school-based academic year-long environmental intervention trial to analyze the source and impact of exposures on urinary environmental exposure biomarker levels as well as the relationship between these biomarkers levels and asthma morbidity. We are poised to leverage the clinical and exposure data being collected in the clinical trial and generate cross-sectional urinary phenol biomarker data (at baseline) within the resources of CHEAR. If successful, our study will assess the impact of exposures on these biomarker levels and the impact that these exposures have on asthma morbidity, controlling comprehensively for other personal, home, and school environmental factors associated with asthma outcomes. We hypothesize that exposure to environmental exposures (e.g. phenols, phthalates, environmental tobacco smoke) in urban school children and higher urinary biomarkers will preliminarily be associated with higher asthma morbidity. Specific aims are: Aim 1. To determine the source of exposure to environmental exposures (e.g. phenols, phthalates, environmental tobacco smoke) in inner-city school children as assessed by questionnaire, product use assessment and comprehensive school and home environmental assessment of children with physician-diagnosed asthma. Aim 2. To determine whether urinary phenol/phathalate/cotinine biomarkers are associated with asthma control (e.g. asthma symptoms, such as asthma-related symptom days (primary outcome), and other phenotypes of asthma/allergic symptoms and inflammation such as allergic sensitization, health care utilization and pulmonary lung function |
| Institute | Icahn School of Medicine at Mount Sinai |
| Department | Department of Environmental Medicine and Public Health |
| Laboratory | Mount Sinai CHEAR Untargeted Laboratory Hub |
| Last Name | Walker |
| First Name | Douglas |
| Address | Atran Building RM AB3-39, 1428 Madison Ave |
| douglas.walker@mssm.edu | |
| Phone | 212-241-4392 |
| Submit Date | 2018-08-22 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | d |
| Chear Study | Yes |
| Analysis Type Detail | LC-MS |
| Release Date | 2021-08-31 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Project:
| Project ID: | PR000702 |
| Project DOI: | doi: 10.21228/M8XT3P |
| Project Title: | School Inner-City Asthma Intervention Study |
| Project Summary: | SICAS 1: Allergic asthma is the most common chronic disease of childhood in the United States. Asthma is also the number one cause of school absences in America. The role of indoor allergen exposure in homes and asthma development and morbidity has been extensively studied. Because children spend a significant amount of time in school, the school classroom environment may be as significant a source of allergen exposure and consequent asthma morbidity as allergen exposure in the home. However, little is known about the role of allergen exposure in schools and asthma morbidity. We hypothesize that exposure to common indoor allergens in the classroom will increase the risk of asthma morbidity in inner-city children with asthma, even after controlling for home allergen exposures. In a longitudinal study of 300 elementary school-aged children with asthma from multiple classrooms in close to 40 inner-city schools, we will examine the following specific aims: 1) to test whether elevated levels of allergens in the classroom increase the risk of asthma morbidity, even after controlling for allergen exposure in the home; and 2) to test whether the risk of increased asthma morbidity in relation to elevated classroom levels of a specific allergen will be highest for those specifically sensitized to that allergen. An understanding of exposure risk factors specific to the school classroom is critical, because the school classroom environment could potentially be considered as an effective target for prevention of inner-city asthma morbidity by reducing exposures to many symptomatic children through school- based interventions. While the potential importance of the classroom environment to the health of asthmatic children has been recognized nationally, study of this area has lacking. This unique application will build on significant collaborations between the Channing Laboratory at the Brigham and Women's Hospital, Children's Hospital Boston, the Harvard School of Public Health, the University of Massachusetts Amherst, and the Boston Public School System. Our multidisciplinary research group has significant expertise in asthma epidemiology and environmental epidemiology (Drs. Phipatanakul and Gold), environmental assessment (Drs. Phipatanakul, Gold, Muilenberg, and Rogers), and statistics (Drs. Ryan, Hoffman, and Subramanian). In addition to its public health relevance, this proposal will recruit a unique school pediatric cohort that will facilitate future hypothesis testing. PUBLIC HEALTH RELEVANCE: Asthma is a disease that affects more than 12% of Americans under the age of 18 for over 14 million missed school days per year, and is the number one cause of school absences in America. Elementary school children spend 6 to 10 hours a day in school, and most of that time is spent in one classroom. The goals of this project are to provide an understanding of exposure risk factors specific to the classroom. This is critical, because the classroom environment could potentially be considered as an effective target for prevention of inner-city asthma morbidity by reducing exposures to many symptomatic children through an intervention in the school classrooms.; SICAS 2: Asthma is the most common chronic disease of childhood in the United States, causes significant morbidity, particularly in the inner-city, and accounts for billions of dollars in health care utilization, despite aggressive measures to identify remediable causes. Home environments are established sources of exposure that exacerbate symptoms and home-based interventions are proven effective. Prior to the inception of the School Inner-City Asthma Study (SICAS-1), no American study had comprehensively evaluated the relationship between urban exposures in school, classroom, and home environments and asthma morbidity. Nearly all elementary school children spend 6 to 10 hours a day in school, and most of that time is spent in one classroom. From SICAS-1, we learned that student classroom-specific mouse allergen, mold, and particulate pollutant exposure is associated with worsening symptoms. We also demonstrated our ability to reduce these exposures in a busy, school setting. Our proposal builds upon our established, successful school-based infrastructure to determine whether a school/classroom intervention will efficiently and effectively improve asthma morbidity by reducing these exposures. Our goal is to determine the efficacy of school/classroom based environmental intervention in reducing asthma morbidity in urban schoolchildren. Our central hypothesis is that reducing classroom/school exposure to mouse allergen, mold, and particulate pollutants will decrease asthma morbidity in students with asthma. We plan to test this hypothesis in an intervention study of 300 elementary students with asthma from multiple classrooms in 40 Boston inner-city elementary schools. Our clinical trial aims are to determine the effectiveness of a school/classroom based environmental intervention (school integrated pest management and classroom air purifying filter units within these schools) to reduce asthma morbidity.This study is an unprecedented, high impact opportunity to test whether we can efficiently benefit a community of children in the school environment as opposed to individuals in single homes. It also adds a novel mechanistic application on health outcomes. It efficiently tackles a critical public health problem that affects a growing proportion of disadvantaged, urban U.S. children. |
| Institute: | Boston Children's Hospital, Harvard Medical School |
| Laboratory: | Dr. Wanda Phipatanakul Laboratory |
| Last Name: | Phipatanakul |
| First Name: | Wanda |
| Address: | 300 Longwood Avenue, Boston, MA 02155 |
| Email: | wanda.phipatanakul@childrens.harvard.edu |
| Phone: | 617-970-1050 |
| Funding Source: | NIH/NIAID, R01 AI 073964 (SICAS 1) U01 AI 110397 (SICAS 2) |
| Contributors: | Wanda Phipatanakul, Marissa Hauptman, Robert Wright, Lauren Petrick, Douglas Walker, Manish Arora |
Subject:
| Subject ID: | SU001090 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Factors:
Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)
| mb_sample_id | local_sample_id | Analysis type |
|---|---|---|
| SA071145 | C-1FVH1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071146 | C-1FUM1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071147 | C-1FTW0-U-00 | CHEAR 2016-1407 Study Sample |
| SA071148 | C-1FUE8-U-00 | CHEAR 2016-1407 Study Sample |
| SA071149 | C-1FV78-U-00 | CHEAR 2016-1407 Study Sample |
| SA071150 | C-1FVB4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071151 | C-1FTU4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071152 | C-1FRP7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071153 | C-1FUX6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071154 | C-1FTM2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071155 | C-1FU79-U-00 | CHEAR 2016-1407 Study Sample |
| SA071156 | C-1FRQ5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071157 | C-1FVW8-U-00 | CHEAR 2016-1407 Study Sample |
| SA071158 | C-1FRL6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071159 | C-1FVY3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071160 | C-1FSQ4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071161 | C-1FRX9-U-00 | CHEAR 2016-1407 Study Sample |
| SA071162 | C-1FS63-U-00 | CHEAR 2016-1407 Study Sample |
| SA071163 | C-1FSV3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071164 | C-1FVP3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071165 | C-1FUF6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071166 | C-1FRE1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071167 | C-1FWB3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071168 | C-1FU61-U-00 | CHEAR 2016-1407 Study Sample |
| SA071169 | C-1FTC4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071170 | C-1FU87-U-00 | CHEAR 2016-1407 Study Sample |
| SA071171 | C-1FRH5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071172 | C-1FT70-U-00 | CHEAR 2016-1407 Study Sample |
| SA071173 | C-1FVN7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071174 | C-1FV03-U-00 | CHEAR 2016-1407 Study Sample |
| SA071175 | C-1FTD1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071176 | C-1FUG4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071177 | C-1FU95-U-00 | CHEAR 2016-1407 Study Sample |
| SA071178 | C-1FT13-U-00 | CHEAR 2016-1407 Study Sample |
| SA071179 | C-1FV11-U-00 | CHEAR 2016-1407 Study Sample |
| SA071180 | C-1FUC3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071181 | C-1FVR9-U-00 | CHEAR 2016-1407 Study Sample |
| SA071182 | C-1FU12-U-00 | CHEAR 2016-1407 Study Sample |
| SA071183 | C-1FVM0-U-00 | CHEAR 2016-1407 Study Sample |
| SA071184 | C-1FUY4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071185 | C-1FT96-U-00 | CHEAR 2016-1407 Study Sample |
| SA071186 | C-1FWU1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071187 | C-1FV45-U-00 | CHEAR 2016-1407 Study Sample |
| SA071188 | C-1FWW7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071189 | C-1FTQ3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071190 | C-1FS89-U-00 | CHEAR 2016-1407 Study Sample |
| SA071191 | C-1FS06-U-00 | CHEAR 2016-1407 Study Sample |
| SA071192 | C-1FT05-U-00 | CHEAR 2016-1407 Study Sample |
| SA071193 | C-1FUB5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071194 | C-1FRG7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071195 | C-1FSW1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071196 | C-1FU04-U-00 | CHEAR 2016-1407 Study Sample |
| SA071197 | C-1FU46-U-00 | CHEAR 2016-1407 Study Sample |
| SA071198 | C-1FWG2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071199 | C-1FRK8-U-00 | CHEAR 2016-1407 Study Sample |
| SA071200 | C-1FVE7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071201 | C-1FVT4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071202 | C-1FSU5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071203 | C-1FT54-U-00 | CHEAR 2016-1407 Study Sample |
| SA071204 | C-1FSY6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071205 | C-1FSK7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071206 | C-1FRT8-U-00 | CHEAR 2016-1407 Study Sample |
| SA071207 | C-1FSD2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071208 | C-1FRS0-U-00 | CHEAR 2016-1407 Study Sample |
| SA071209 | C-1FVL2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071210 | C-1FTR1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071211 | C-1FUS7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071212 | C-1FWK3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071213 | C-1FVS6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071214 | C-1FTG5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071215 | C-1FUN8-U-00 | CHEAR 2016-1407 Study Sample |
| SA071216 | C-1FUU3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071217 | C-1FUP4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071218 | C-1FVA6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071219 | C-1FVU2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071220 | C-1FSH4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071221 | C-1FSA9-U-00 | CHEAR 2016-1407 Study Sample |
| SA071222 | C-1FV37-U-00 | CHEAR 2016-1407 Study Sample |
| SA071223 | C-1FSR2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071224 | C-1FVK4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071225 | C-1FUK5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071226 | C-1FT21-U-00 | CHEAR 2016-1407 Study Sample |
| SA071227 | C-1FTV2-U-00 | CHEAR 2016-1407 Study Sample |
| SA071228 | C-1FWD8-U-00 | CHEAR 2016-1407 Study Sample |
| SA071229 | C-1FSM3-U-00 | CHEAR 2016-1407 Study Sample |
| SA071230 | C-1FW93-U-00 | CHEAR 2016-1407 Study Sample |
| SA071231 | C-1FVF5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071232 | C-1FWA5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071233 | C-1FWM9-U-00 | CHEAR 2016-1407 Study Sample |
| SA071234 | C-1FVX5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071235 | C-1FWF4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071236 | C-1FWV9-U-00 | CHEAR 2016-1407 Study Sample |
| SA071237 | C-1FSL5-U-00 | CHEAR 2016-1407 Study Sample |
| SA071238 | C-1FVQ1-U-00 | CHEAR 2016-1407 Study Sample |
| SA071239 | C-1FVJ6-U-00 | CHEAR 2016-1407 Study Sample |
| SA071240 | C-1FSB7-U-00 | CHEAR 2016-1407 Study Sample |
| SA071241 | C-1FRM4-U-00 | CHEAR 2016-1407 Study Sample |
| SA071242 | C-1FVV0-U-00 | CHEAR 2016-1407 Study Sample |
| SA071243 | C-1FT62-U-00 | CHEAR 2016-1407 Study Sample |
| SA071244 | C-1FV60-U-00 | CHEAR 2016-1407 Study Sample |
Collection:
| Collection ID: | CO001084 |
| Collection Summary: | Each study participant’s spot urine samples have been collected, at baseline, with potential for post- intervention urine collection for the remainder of the study period. Samples will be frozen, stored and shipped at -80°C to the CHEAR Laboratory Network Hub (PI Dr. Robert Wright) with a Material Transfers Agreement in place for the biomarkers specified on the lab feasibility hub including phthalates, phenols, environmental tobacco smoke biomarkers (e.g. cotinine), and trace metals as well as applicable metabolomic studies. |
| Sample Type: | Urine |
Treatment:
| Treatment ID: | TR001104 |
| Treatment Summary: | This study will use a cross-sectional design and nested case control comparison of inner-city children with poorly controlled asthma versus those with well-controlled asthma. Participants will be eligible for the study if they attend one of the inner-city schools sampled in SICAS-2 and have a physician diagnosis of asthma. SICAS2 is a factorial randomized double-blinded, placebo-controlled classroom air cleaner intervention [High Efficiency Particulate Air (HEPA) filter/purifying units]/ integrated pest management (IPM) intervention. Baseline Clinical measures: Prior to randomization (a) at a clinic visit we will assess clinical characteristics (asthma symptoms, health care utilization, home characteristics); pulmonary function, FeNO, and allergen sensitivities, and (b) we will assess and sample the school/classroom environment and product use. Parental/child report of personal care product use and dietary history will be ascertained from each study participant. Clinical Follow-up: Enrolled students with asthma, randomized to treatment group by school (IPM) and classroom (HEPA) will be followed during the academic school year. Follow-up phone health outcomes surveys (e.g., symptoms, health care use; time-activity) will be conducted every 2 months after baseline, yielding evenly-spaced follow-up measures during the school year and 1 after school ends. Home environmental measures will be collected twice by dust sampling. Follow-up school/classroom visits will be conducted twice in opposite seasons to assess/collect week-long environmental classroom allergen/mold/NO2/pollution/endotoxin levels in the dust and air. Classroom/School/Home Exposure Data: The CHEAR resources will support critical analysis of urinary biomarkers at pre-intervention (baseline) during the academic school year prior to randomization and intervention. Urine specimens have been collected from 103 children with asthma at baseline over the first 2 years of the intervention study. These specimens can be linked to classroom/school allergen, mold and air sampling and school environmental questionnaires as well as enrolled students and longitudinal health outcome measures including pulmonary function testing and FeNO measurements. |
Sample Preparation:
| Sampleprep ID: | SP001097 |
| Sampleprep Summary: | Urine samples were thawed on ice, vortexed, and specific gravity (SpG) was measured. Samples were diluted with LC-MS grade water to the lowest measured SpG with ultrapure water (HILIC-positive only). Aliquots of 20 μL of the diluted urine were prepared for analysis with the LC-HRMS. A third 20 μL aliquot from each sample was combined for use as a pooled quality control sample (‘LQC’). When aliquoting was complete, the LQC sample was re-aliquoted into 20μL samples. All aliquots were returned to -80°C until analysis. Extraction was performed immediately prior to LC-HRMS analysis. All sample aliquots were thawed on ice, combined with 180uL of acetonitrile containing internal standards. Samples were then centrifuged and 80μL of supernatant transferred to an LC vial for analysis. Following the same protocol matrix blank (replacing the urine with H2O) and multiple LQCs were extracted. |
| Processing Storage Conditions: | On ice |
Combined analysis:
| Analysis ID | AN001716 | AN001717 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | Reversed phase |
| Chromatography system | Agilent 1290 Infinity II | Agilent 1290 Infinity II |
| Column | SeQuant ZIC-pHILIC (100 x 2.1mm,3.5um) | Agilent Zorbax Eclipse Plus C18 (50 x 2.1mm, 1.8 um) |
| MS Type | ESI | ESI |
| MS instrument type | QTOF | QTOF |
| MS instrument name | Agilent 6550 QTOF | Agilent 6550 QTOF |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | Peak Intensity | Peak Intensity |
Chromatography:
| Chromatography ID: | CH001212 |
| Chromatography Summary: | Sample extracts were analyzed using an ultra-high performance liquid chromatography (UHPLC) 1290 Infinity II system (including 0.3 µm inline filter, Agilent Technologies, Santa Clara, USA) with 1260 Infinity II isocratic pump (including 1:100 splitter) coupled to a 6550 iFunnel quadrupole-time time of flight (Q-TOF) mass spectrometer with a dual AJS electrospray ionization source (Agilent Technologies, Santa Clara, USA). Samples were maintained at 5C in the autosampler module. For polar metabolites separation, 2 uL of sample was injected onto a HILIC SeQuant® ZIC®-HILIC column (100 mm × 2.1 mm, 100 Å, 3.5 µm particle size, Merck, Darmstadt, Germany) with a guard fitting (14 mm × 1 mm, 5.0 µm particle size, Merck, Darmstadt, Germany) maintained at 25C. Separation occurred using Mobile phase A consisted of water with 0.1% formic acid and Mobile phase B consisted of Acetonitrile with 0.1% formic acid at a flow rate of 0.3 ml/min as described in Table 1. Data was acquired with a mass range of 40-1200 m/z. Solvent gradients were as follows: 95% solvent B, hold for 1.5 min; linear decrease to 40% solvent B at 12 minutes; hold for 2 min, linear decrease to 25% solvent B at 14.2 min, hold for 2.8 min; increase to 95% solvent B at 18 min, hold for 7 min. |
| Instrument Name: | Agilent 1290 Infinity II |
| Column Name: | SeQuant ZIC-pHILIC (100 x 2.1mm,3.5um) |
| Column Temperature: | 25C |
| Flow Rate: | 0.3 mL/min |
| Solvent A: | 100% water; 0.1% formic acid |
| Solvent B: | 100% acetonitrile; 0.1% formic acid |
| Analytical Time: | 25 min |
| Chromatography Type: | HILIC |
| Chromatography ID: | CH001213 |
| Chromatography Summary: | Sample extracts were analyzed using an ultra-high performance liquid chromatography (UHPLC) 1290 Infinity II system (including 0.3 µm inline filter, Agilent Technologies, Santa Clara, USA) with 1260 Infinity II isocratic pump (including 1:100 splitter) coupled to a 6550 iFunnel quadrupole-time time of flight (Q-TOF) mass spectrometer with a dual AJS electrospray ionization source (Agilent Technologies, Santa Clara, USA). Samples were maintained at 5C in the autosampler module. For nonpolar metabolites separation, 2 uL of sample sandwiched between 10 uL of water was injected onto a Zorbax Eclipse Plus C18, RRHD column (50 mm × 2.1 mm, 1.8 µm particle size, Agilent Technologies, Santa Clara, USA) coupled to a guard column (5 mm × 2 mm, 1.8 µm Agilent Technologies, Santa Clara, USA) maintained at 50C. Separation occurred using Mobile phase A consisted of water with 0.1% formic acid and Mobile phase B consisted of 2-propanol:ACN (90:10, v/v) with 0.1% formic acid at a flow rate of 0.4 ml/min as described in Table 2. Data was acquired with a mass range of 50-1200 m/z. Solvent gradients were as follows: 5% solvent B; linear increase to 98% solvent B at 13.5 min, hold for 1.5 min; decrease to 5% solvent B at 15.5 min, hold for 3.5 min. |
| Instrument Name: | Agilent 1290 Infinity II |
| Column Name: | Agilent Zorbax Eclipse Plus C18 (50 x 2.1mm, 1.8 um) |
| Column Temperature: | 50C |
| Flow Rate: | 0.4 mL/min |
| Solvent A: | 100% water; 0.1% formic acid |
| Solvent B: | 90% isopropanol/10% acetonitrile; 0.1% formic acid |
| Analytical Time: | 19 min |
| Chromatography Type: | Reversed phase |
MS:
| MS ID: | MS001588 |
| Analysis ID: | AN001716 |
| Instrument Name: | Agilent 6550 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 250C |
| Capillary Voltage: | 3000 |
| MS ID: | MS001589 |
| Analysis ID: | AN001717 |
| Instrument Name: | Agilent 6550 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 250C |
| Capillary Voltage: | -3000 |
