Summary of Study ST002548

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR001641. The data can be accessed directly via it's Project DOI: 10.21228/M8KM6N This work is supported by NIH grant, U2C- DK119886.


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.

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Study IDST002548
Study TitleEqual Flux of Oxidants study
Study Typeuntargeted MS
Study SummaryTo study the global metabolic impact of myeloperoxidase-derived oxidants on airway epithelial cells, we developed an in vitro oxidant exposure model. Experiments were conducted with BEAS-2B cells that were supplemented with 100pg/ml recombinant epidermal growth factor and 0.1% FBS prior to oxidant exposure. Measurements were taken at 2, and 6 hours for: (i) H2O2, (ii) HOCl, (iii) HOBr, (iv) HOSCN, and (v) control. Additional measurements were taken at 24 hours for HOSCN and control only.
Emory University
LaboratoryJoshua Chandler, PhD
Last NameChandler
First NameJoshua
Address2015 Uppergate Drive, Atlanta, GA 30322
Submit Date2023-01-26
Num Groups5 (Control, H2O2, HOBr, HOCl, and HOSCN)
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2023-09-19
Release Version1
Joshua Chandler Joshua Chandler application/zip

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Project ID:PR001641
Project DOI:doi: 10.21228/M8KM6N
Project Title:Myeloperoxidase oxidants elicit distinct metabolomic responses in airway epithelial cells and reveal early cystic fibrosis disease risk factors
Project Summary:Myeloperoxidase (MPO) is released by neutrophils in inflamed tissues. MPO oxidizes chloride, bromide, and thiocyanate to produce hypochlorous acid (HOCl), hypobromous acid (HOBr), or hypothiocyanous acid (HOSCN), respectively. These oxidants are toxic to pathogens, but they also react with host cells and may elicit redox signaling or cause collateral damage. Here, we investigated how equal dose-rate exposures of MPO-derived oxidants differentially impact the metabolome of human airway epithelial cells (AEC). AECs are important targets of oxidative stress in inflammatory lung diseases such as cystic fibrosis (CF) and chronic obstructive pulmonary disease, in which neutrophils, MPO, and reactive oxygen species are increased compared to healthy individuals. HOSCN-exposed cells were viable after 24 h of continuous oxidant exposure, while HOBr and HOCl exposures were cytotoxic by 24 h. Untargeted metabolomics revealed MPO-derived oxidants caused distinct metabolic effects in AECs. HOCl and HOBr were more similar to each other than either was to HOSCN, and all differed from hydrogen peroxide. We noted methionine oxidation products, methionine sulfoxide and dehydromethionine, were significantly increased compared to controls only in HOCl- and HOBr-exposed cells. Furthermore, the presence of these metabolites in bronchoalveolar lavage fluid from 5 years-olds with CF (n=27) was associated with increased neutrophilic inflammation and bronchiectasis. This indicates that HOCl and/or HOBr are likely present in early CF airways and either contribute to disease progression or associate with a related pathophysiological process. We anticipate this oxidant exposure model can be used to identify additional novel metabolites which could serve as candidate biomarkers of MPO-driven inflammation in human disease.
Institute:Emory University
Laboratory:Joshua Chandler, PhD
Last Name:Chandler
First Name:Joshua
Address:2015 Uppergate Drive, Atlanta, GA 30322
Contributors:Joshua Chandler, Susan Kim


Subject ID:SU002648
Subject Type:Cultured cells
Subject Species:Homo sapiens
Taxonomy ID:9606
Cell Biosource Or Supplier:American Type Culture Collection
Cell Strain Details:BEAS-2B (CRL-9609)


Subject type: Cultured cells; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id local_sample_id Treatment Time
SA25568420210225_136_C11_Con_24h-negControl 24h
SA25568520210225_135_C11_Con_24h-posControl 24h
SA25568620210228_272_B11_Con_24h-negControl 24h
SA25568720210228_271_B11_Con_24h-posControl 24h
SA25568820210228_268_G11_Con_24h-negControl 24h
SA25568920210225_134_J11_Con_24h-negControl 24h
SA25569020210225_098_E11_Con_24h-negControl 24h
SA25569120210224_084_A11_Con_24h-negControl 24h
SA25569220210224_083_A11_Con_24h-posControl 24h
SA25569320210227_231_D11_Con_24h-posControl 24h
SA25569420210225_097_E11_Con_24h-posControl 24h
SA25569520210228_267_G11_Con_24h-posControl 24h
SA25569620210225_133_J11_Con_24h-posControl 24h
SA25569720210227_232_D11_Con_24h-negControl 24h
SA25569820210226_180_I11_Con_24h-negControl 24h
SA25569920210226_172_F11_Con_24h-negControl 24h
SA25570020210226_171_F11_Con_24h-posControl 24h
SA25570120210228_252_H11_Con_24h-negControl 24h
SA25570220210228_251_H11_Con_24h-posControl 24h
SA25570320210226_179_I11_Con_24h-posControl 24h
SA25570420210228_281_H01_Con_2h-posControl 2h
SA25570520210226_182_D01_Con_2h-negControl 2h
SA25570620210301_306_J01_Con_2h-negControl 2h
SA25570720210228_279_I01_Con_2h-posControl 2h
SA25570820210228_280_I01_Con_2h-negControl 2h
SA25570920210228_282_H01_Con_2h-negControl 2h
SA25571020210301_305_J01_Con_2h-posControl 2h
SA25571120210227_224_G01_Con_2h-negControl 2h
SA25571220210224_085_B01_Con_2h-posControl 2h
SA25571320210224_062_A01_Con_2h-negControl 2h
SA25571420210224_086_B01_Con_2h-negControl 2h
SA25571520210224_087_F01_Con_2h-posControl 2h
SA25571620210301_309_E01_Con_2h-posControl 2h
SA25571720210224_088_F01_Con_2h-negControl 2h
SA25571820210227_223_G01_Con_2h-posControl 2h
SA25571920210301_310_E01_Con_2h-negControl 2h
SA25572020210225_114_J06_Con_2h-negControl 2h
SA25572120210224_061_A01_Con_2h-posControl 2h
SA25572220210228_256_D06_Con_2h-negControl 2h
SA25572320210225_113_J06_Con_2h-posControl 2h
SA25572420210228_255_D06_Con_2h-posControl 2h
SA25572520210226_181_D01_Con_2h-posControl 2h
SA25572620210224_076_F06_Con_6h-negControl 6h
SA25572720210228_266_I06_Con_6h-negControl 6h
SA25572820210224_075_F06_Con_6h-posControl 6h
SA25572920210224_064_E06_Con_6h-negControl 6h
SA25573020210228_265_I06_Con_6h-posControl 6h
SA25573120210224_063_E06_Con_6h-posControl 6h
SA25573220210226_146_B06_Con_6h-negControl 6h
SA25573320210228_259_G06_Con_6h-posControl 6h
SA25573420210225_101_A06_Con_6h-posControl 6h
SA25573520210225_103_C06_Con_6h-posControl 6h
SA25573620210226_176_C01_Con_6h-negControl 6h
SA25573720210226_175_C01_Con_6h-posControl 6h
SA25573820210225_104_C06_Con_6h-negControl 6h
SA25573920210228_260_G06_Con_6h-negControl 6h
SA25574020210226_145_B06_Con_6h-posControl 6h
SA25574120210225_102_A06_Con_6h-negControl 6h
SA25574220210224_056_H06_Con_6h-negControl 6h
SA25574320210224_055_H06_Con_6h-posControl 6h
SA25574420210301_344_QC_Con_ddMS2_GL-CompoundLibrary-negControl n/a
SA25574520210301_342_QC_Con_ddMS2_EX-negControl n/a
SA25574620210301_339_QC_Con_ddMS2-posControl n/a
SA25574720210301_343_QC_Con_ddMS2_GL-CompoundLibrary-posControl n/a
SA25574820210301_378_QC_Con_ddMS2_SRM-negControl n/a
SA25574920210301_340_QC_Con_ddMS2-negControl n/a
SA25575020210301_341_QC_Con_ddMS2_EX-posControl n/a
SA25575120210301_377_QC_Con_ddMS2_SRM-posControl n/a
SA25575220210228_250_E02_H2O2_2h-negH2O2 2h
SA25575320210301_299_D07_H2O2_2h-posH2O2 2h
SA25575420210225_123_G02_H2O2_2h-posH2O2 2h
SA25575520210228_244_J07_H2O2_2h-negH2O2 2h
SA25575620210225_124_G02_H2O2_2h-negH2O2 2h
SA25575720210228_249_E02_H2O2_2h-posH2O2 2h
SA25575820210226_162_B02_H2O2_2h-negH2O2 2h
SA25575920210301_311_J02_H2O2_2h-posH2O2 2h
SA25576020210301_312_J02_H2O2_2h-negH2O2 2h
SA25576120210225_119_I02_H2O2_2h-posH2O2 2h
SA25576220210225_120_I02_H2O2_2h-negH2O2 2h
SA25576320210226_161_B02_H2O2_2h-posH2O2 2h
SA25576420210301_300_D07_H2O2_2h-negH2O2 2h
SA25576520210228_243_J07_H2O2_2h-posH2O2 2h
SA25576620210224_074_F02_H2O2_2h-negH2O2 2h
SA25576720210224_073_F02_H2O2_2h-posH2O2 2h
SA25576820210301_296_D02_H2O2_2h-negH2O2 2h
SA25576920210301_295_D02_H2O2_2h-posH2O2 2h
SA25577020210227_233_A02_H2O2_2h-posH2O2 2h
SA25577120210227_234_A02_H2O2_2h-negH2O2 2h
SA25577220210301_297_H02_H2O2_2h-posH2O2 2h
SA25577320210301_298_H02_H2O2_2h-negH2O2 2h
SA25577420210224_059_F07_H2O2_6h-posH2O2 6h
SA25577520210227_204_A07_H2O2_6h-negH2O2 6h
SA25577620210301_308_E07_H2O2_6h-negH2O2 6h
SA25577720210301_307_E07_H2O2_6h-posH2O2 6h
SA25577820210226_150_C02_H2O2_6h-negH2O2 6h
SA25577920210224_060_F07_H2O2_6h-negH2O2 6h
SA25578020210224_079_C07_H2O2_6h-posH2O2 6h
SA25578120210224_080_C07_H2O2_6h-negH2O2 6h
SA25578220210227_203_A07_H2O2_6h-posH2O2 6h
SA25578320210226_149_C02_H2O2_6h-posH2O2 6h
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Collection ID:CO002641
Collection Summary:Cells grown in 60 mm dishes were washed once with 1X PBS before being scraped into 250 ul of 2:2:1 acetonitrile:methanol:water plus 0.1 M formic acid. Then a second 250 ul of PBS was added and pooled with the first to maximize recovery.
Sample Type:Cultured cells


Treatment ID:TR002660
Treatment Summary:Cells were treated with 2 U/L of glucose oxidase (GOX) to produce H2O2. To produce HOCl, 200 U/L of myeloperoxidase (MPO) was added in addition to GOX. To produce HOBr and HOSCN, 1 mM of sodium bromide or sodium thiocyanate were added, respectively, in addition to GOX and MPO. Cells were exposed for up to 2h, 6h, and 24h.

Sample Preparation:

Sampleprep ID:SP002654
Sampleprep Summary:Metabolites were extracted from cells using 2:2:1 acetonitrile:methanol:water plus 0.1 M formic acid method. Formic acid was neutralized with ammonium bicarbonate. The samples were incubated at -20C for 30 min then centrifuged at 20,000 g and 4C for 10 min. Supernatants and pellets were stored at -80C. Pellets were later dissolved for total protein assay and the supernatant was normalized for protein concentration. A small, equal volume of each sample was pooled to make a global quality control samples and experimental group-specific quality controls.

Combined analysis:

Analysis ID AN004195 AN004196
Analysis type MS MS
Chromatography type HILIC HILIC
Chromatography system Thermo Vanquish Thermo Vanquish
Column HILICON iHILIC-(P) Classic (150 x 2.1mm, 5um) HILICON iHILIC-(P) Classic (150 x 2.1mm, 5um)
MS instrument type Orbitrap Orbitrap
MS instrument name Thermo Q Exactive HF hybrid Orbitrap Thermo Q Exactive HF hybrid Orbitrap
Units normalized peak area normalized peak area


Chromatography ID:CH003109
Instrument Name:Thermo Vanquish
Column Name:HILICON iHILIC-(P) Classic (150 x 2.1mm, 5um)
Column Temperature:40
Flow Gradient:Gradient began at 10% A and progressed to 90% A, followed by a 2-minute hold and 8-minute re-equilibration of the column at 10% A
Flow Rate:0.2 ml/min
Solvent A:100% water; 15 mM ammonium acetate, pH 9.4
Solvent B:100% acetonitrile
Chromatography Type:HILIC


MS ID:MS003942
Analysis ID:AN004195
Instrument Name:Thermo Q Exactive HF hybrid Orbitrap
Instrument Type:Orbitrap
MS Comments:The data acquisition sequence was randomized before injection and a global quality control was injected every 10 samples to determine measurement reproducibility. Data was analyzed using Compound Discoverer 3.3 and FreeStyle 1.7 (Thermo Fisher Scientific). mzCloud ( and LipidSearch (ThermoFisher) were used for MS/MS identifications
MS ID:MS003943
Analysis ID:AN004196
Instrument Name:Thermo Q Exactive HF hybrid Orbitrap
Instrument Type:Orbitrap
MS Comments:The data acquisition sequence was randomized before injection and a global quality control was injected every 10 samples to determine measurement reproducibility. Data was analyzed using Compound Discoverer 3.3 and FreeStyle 1.7 (Thermo Fisher Scientific). mzCloud ( and LipidSearch (ThermoFisher) were used for MS/MS identifications