Summary of Study ST001143

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 PR000764. The data can be accessed directly via it's Project DOI: 10.21228/M8XH5B This work is supported by NIH grant, U2C- DK119886.


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Study IDST001143
Study TitleMicrobial depletion and ozone exposure - Lung tissue (part I)
Study SummaryGlobal biochemical profiles were determined in lung tissue collected from untreated control mice and mice treated for two weeks with untreated drinking water or water containing an antibiotic cocktail (ampicillin, neomycin, metronidazole, and vancomycin), followed by a three hour exposure to ambient air or ozone (2ppm). Sample collection occurred 24 hours post-ozone exposure.
Harvard School of Public Health
Last NameShore
First NameStephanie
Address677 Huntington Ave
Submit Date2019-02-26
Raw Data AvailableYes
Analysis Type DetailGC-MS/LC-MS
Release Date2019-05-15
Release Version1
Stephanie Shore Stephanie Shore application/zip

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Combined analysis:

Analysis ID AN001882 AN001883 AN001884 AN001885
Analysis type MS MS MS MS
Chromatography type Reversed phase/HILIC Reversed phase/HILIC Reversed phase/HILIC GC
Chromatography system Waters Acquity Waters Acquity Waters Acquity Thermo Trace DSQ
Column Waters Acquity BEH C18 (100 x 2mm,1.7um)/Waters UPLC BEH Amide (2.1x150 mm,1.7um) Waters Acquity BEH C18 (100 x 2mm,1.7um)/Waters UPLC BEH Amide (2.1x150 mm,1.7um) Waters Acquity BEH C18 (100 x 2mm,1.7um)/Waters UPLC BEH Amide (2.1x150 mm,1.7um) 5% diphenyl/95% dimethyl polysiloxane GC column
MS instrument type Orbitrap Orbitrap Orbitrap Single quadrupole
MS instrument name Thermo Q Exactive Plus Orbitrap Thermo Q Exactive Plus Orbitrap Thermo Q Exactive Plus Orbitrap Thermo Trace DSQ
Units area under the curve area under the curve area under the curve area under the curve


Chromatography ID:CH001363
Chromatography Summary:The LC/MS portion of the platform was based on a Waters ACQUITY ultra-performance liquid chromatography (UPLC) and a Thermo Scientific Q-Exactive high resolution/accurate mass spectrometer interfaced with a heated electrospray ionization (HESI-II) source and Orbitrap mass analyzer operated at 35,000 mass resolution. Each sample extract was first dried, then reconstituted in acidic or basic LC-compatible solvents. To ensure injection and chromatographic consistency, these solvents each contained 8 or more injection standards at fixed concentrations. One aliquot was analyzed using acidic positive ion optimized conditions and the other using basic negative ion optimized conditions in two independent injections using separate dedicated columns (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm). Extracts reconstituted in acidic conditions were gradient eluted from a C18 column using water and methanol containing 0.1% formic acid. The basic extracts were similarly eluted from C18 using methanol and water, however with 6.5mM Ammonium Bicarbonate. The third aliquot was analyzed via negative ionization following elution from a HILIC column (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient consisting of water and acetonitrile with 10mM Ammonium Formate. The MS analysis alternated between MS and data-dependent MS2 scans using dynamic exclusion, and the scan range was from 80-1000 m/z.
Methods Filename:PROTOCOL_AND_REPORT_150324.docx
Instrument Name:Waters Acquity
Column Name:Waters Acquity BEH C18 (100 x 2mm,1.7um)/Waters UPLC BEH Amide (2.1x150 mm,1.7um)
Solvent A:100% water; 0.1% formic acid
Solvent B: 100% methanol; 0.1% formic acid
Chromatography Type:Reversed phase/HILIC
Chromatography ID:CH001364
Chromatography Summary:For GC-MS analysis, samples were dried under vacuum for at least 18 h prior to derivatization under dried nitrogen using bistrimethyl-silyltrifluoroacetamide. Derivatized samples were separated on a 5% diphenyl / 95% dimethyl polysiloxane fused silica column (20 m x 0.18 mm ID; 0.18 um film thickness) with helium as carrier gas and a temperature ramp from 60° to 340°C over a 17.5 min period. Samples were analyzed on a Thermo-Finnigan Trace DSQ fast-scanning single-quadrupole mass spectrometer using electron impact ionization (EI) and operated at unit mass resolving power. The scan range was from 50–750 m/z.
Methods Filename:PROTOCOL_AND_REPORT_150324.docx
Instrument Name:Thermo Trace DSQ
Column Name:5% diphenyl/95% dimethyl polysiloxane GC column
Chromatography Type:GC