Summary of Study ST000938

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 PR000647. The data can be accessed directly via it's Project DOI: 10.21228/M81X0H 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.

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Study IDST000938
Study TitleUtilizing Ion Mobility and Mass Spec for the Analysis of Polycyclic Aromatic Hydrocarbons, Polychlorinated Biphenyls, Polybrominated Diphenyl Ethers and their metabolites
Study TypeStructural analysis of xenobiotics using ion mobility
Study SummaryStandards of xenobiotics were analyzed with Agilent 6560 Ion mobility QTOF MS platform to find Collision Cross Section values. All measurements were performed in triplicate in both positive and negative polarities with nitrogen gas and at seven different electric fields, so that values could be directly measured and random standard deviations (RSD) assessed for each molecule.
Institute
Pacific Northwest National Laboratory
DepartmentIntegrative Omics
LaboratoryPacific Northwest National Laboratory
Last NameBaker
First NameErin
AddressPacific Northwest National Laboratory 902 Battelle Boulevard Richland, WA
Emailerin.baker@pnnl.gov
Phone5093716219
Submit Date2018-03-01
Raw Data AvailableYes
Analysis Type DetailAPCI-MS
Release Date2018-04-10
Release Version1
Erin Baker Erin Baker
https://dx.doi.org/10.21228/M81X0H
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR000647
Project DOI:doi: 10.21228/M81X0H
Project Title:Utilizing Ion Mobility and Mass Spec for the Analysis of Polycyclic Aromatic Hydrocarbons, Polychlorinated Biphenyls, Polybrominated Diphenyl Ethers and their metabolites
Project Type:Structural analysis of xenobiotics using ion mobility
Project Summary:Standards of xenobiotics were analyzed with Agilent 6560 Ion mobility QTOF MS platform to find Collision Cross Section values. All measurements were performed in triplicate in both positive and negative polarities with nitrogen gas and at seven different electric fields, so that values could be directly measured and random standard deviations (RSD) assessed for each molecule.
Institute:Pacific Northwest National Laboratory
Department:Integrative Omics
Laboratory:Pacific Northwest National Laboratory
Last Name:Baker
First Name:Erin
Address:Pacific Northwest National Laboratory 902 Battelle Boulevard Richland, WA
Email:erin.baker@pnnl.gov
Phone:5093716219

Subject:

Subject ID:SU000977
Subject Type:Synthetic
Subject Species:None

Factors:

Subject type: Synthetic; Subject species: None (Factor headings shown in green)

mb_sample_id local_sample_id Sample Type
SA0557024-Hydroxy-2',3',5',6'-tetrachlorobiphenylStandard
SA0557032-Hydroxy-2',3',4',5,5'-pentachlorobiphenylStandard
SA0557044-Hydroxy-2',3',4',5'-tetrachlorobiphenylStandard
SA0557054-Hydroxy-2',4',6'-trichlorobiphenylStandard
SA0557064-Hydroxy-2,2',5'-trichlorobiphenylStandard
SA0557074-Hydroxy-2',3,3',4',5'-pentachlorobiphenylStandard
SA0557084-Hydroxy-2,2',4',6'-tetrachlorobiphenylStandard
SA0557094-Hydroxy-2',3,3',4',5,5'-hexachlorobiphenylStandard
SA0557103'-Hydroxy-2,2',3,4,4',5,6'-heptachlorobiphenylStandard
SA0557112,2',4-Tribromodiphenyl etherStandard
SA0557124'-Hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenylStandard
SA0557135-Hydroxy-2,2',3,4,4',5'-hexachlorobiphenylStandard
SA0557144-Hydroxy-2',3,3',5,5',6'-hexachlorobiphenylStandard
SA0557154-Hydroxy-3,5-dichlorobiphenylStandard
SA0557164-Hydroxy-2',5'-dichlorobiphenylStandard
SA0557172,2',3,3',4,4',5,6,6'-NonachlorobiphenylStandard
SA0557182,2',3,3',4,5,5',6,6'-NonachlorobiphenylStandard
SA0557192,2',3,3',4,4',5,5',6-NonachlorobiphenylStandard
SA0557202,2',3,3',5,5',6,6'-OctachlorobiphenylStandard
SA0557212,2',3,3',4,4',5,6-OctachlorobiphenylStandard
SA055722DecachlorobiphenylStandard
SA0557234-Hydroxy-2-chlorobiphenylStandard
SA0557242-Hydroxy-2',5'-dichlorobiphenylStandard
SA0557253-Hydroxy-2',5'-dichlorobiphenylStandard
SA0557264-Hydroxy-4'-chlorobiphenylStandard
SA0557272-Hydroxy-5-chlorobiphenylStandard
SA0557284-Hydroxy-3-chlorobiphenylStandard
SA0557292,2',4,4'-Tetrabromodiphenyl etherStandard
SA0557303,3',4,4'-Tetrabromodiphenyl etherStandard
SA0557313-Hydroxy-2,2',4,4'-tetrabromodiphenyl etherStandard
SA0557325-Hydroxy-2,2',4,4'-tetrabromodiphenyl etherStandard
SA0557334-Hydroxy-2,2',3,4'-tetrabromodiphenyl etherStandard
SA0557342'-Hydroxy-2,4,4'-tribromodiphenyl etherStandard
SA0557353'-Hydroxy-2,4-dibromodiphenyl etherStandard
SA0557364'-Hydroxy-2,2',4-tribromodiphenyl etherStandard
SA0557376-Hydroxy-2,2',4,4'-tetrabromodiphenyl etherStandard
SA0557382'-Hydroxy-2,3',4,5'-tetrabromodiphenyl etherStandard
SA0557393-Hydroxy-2,2',4,4',6-pentabromodiphenyl etherStandard
SA0557404'-Hydroxy-2,2',4,5,5'-pentabromodiphenyl etherStandard
SA0557416'-Hydroxy-2,2',4,4',5-pentabromodiphenyl etherStandard
SA0557425'-Hydroxy-2,2',4,4',5-pentabromodiphenyl etherStandard
SA0557436-Hydroxy-2,2',3,4,4'-pentabromodiphenyl etherStandard
SA0557442'-Hydroxy-4-monobromodiphenyl etherStandard
SA055745Decabromodiphenyl etherStandard
SA0557462,3,4,5,6-Pentabromodiphenyl etherStandard
SA0557472,2',3,3',4,4'-Hexabromodiphenyl etherStandard
SA0557482,2',4,4’,6-Pentabromodiphenyl etherStandard
SA0557492,2',3,4,4'-Pentabromodiphenyl etherStandard
SA0557502,2',3,3',4,4',5,5'-OctachlorobiphenylStandard
SA0557512,2',3,4,4',5'-Hexabromodiphenyl etherStandard
SA0557522,2',4,4’,5,5'-Hexabromodiphenyl etherStandard
SA0557532,2',3,4,4',5,5'6-Octabromodiphenyl etherStandard
SA0557542,2',3,3',4,4',5,5',6-Nonabromodiphenyl etherStandard
SA0557552,3,3',4,4',5,6-Heptabromodiphenyl etherStandard
SA0557562,2',3,4,4’,5',6-Heptabromodiphenyl etherStandard
SA0557572,2',4,4',5,6’-Hexabromodiphenyl etherStandard
SA0557582,3',4,4'-Tetrabromodiphenyl etherStandard
SA0557592,3,3',4',5,5',6-HeptachlorobiphenylStandard
SA055760TriphenyleneStandard
SA055761BenzanthroneStandard
SA055762AnthraquinoneStandard
SA0557633,6-DimethylphenanthreneStandard
SA055764FluorantheneStandard
SA0557652, 3-DimethylanthraceneStandard
SA055766Pyrene-4,5 dioneStandard
SA055767Benz(j)aceanthryleneStandard
SA0557685, 12-naphthacene quinoneStandard
SA055769Benzo(g,h,i)peryleneStandard
SA055770Benzo(a)PyreneStandard
SA055771Benzo(k)fluorantheneStandard
SA055772Benzo(b)fluorantheneStandard
SA055773PyreneStandard
SA0557749-MethylanthraceneStandard
SA055775AcenaphtheneStandard
SA0557761, 2-DimethylnaphthaleneStandard
SA055777AcenaphthyleneStandard
SA0557782-methylnaphthaleneStandard
SA0557791-methylnaphthaleneStandard
SA0557801,6-DimethylnaphthaleneStandard
SA0557812, 7-DimethylnaphthaleneStandard
SA055782AcenaphthenequinoneStandard
SA0557832-MethylanthraceneStandard
SA055784PerinaphthenonStandard
SA055785AnthraceneStandard
SA055786FluoreneStandard
SA055787Indeno(1,2,3-cd)pyreneStandard
SA055788CoroneneStandard
SA0557892,3,3',4,4'-PentachlorobiphenylStandard
SA0557902,3,4,4',5-PentachlorobiphenylStandard
SA0557912,2',4,5',6-PentachlorobiphenylStandard
SA0557922,2′,4,5,5′-PentachlorobiphenylStandard
SA0557933,3′,4,4′-TetrachlorobiphenylStandard
SA0557943,4,4',5-TetrachlorobiphenylStandard
SA0557953,3',4,4',5-PentachlorobiphenylStandard
SA0557962,2′,3,4,4′,5′-HexachlorobiphenylStandard
SA0557972,3,3',4,4',5,5'-HeptachlorobiphenylStandard
SA0557982,3,3',4,4',5,6-HeptachlorobiphenylStandard
SA0557993,3',4,4',5,5'-HexachlorobiphenylStandard
SA0558002,3',4,4',5,5'-HexachlorobiphenylStandard
SA0558012,3,3',4,4',5-HexachlorobiphenylStandard
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Collection:

Collection ID:CO000971
Collection Summary:None
Sample Type:Synthetic Mixture

Treatment:

Treatment ID:TR000991
Treatment Summary:None

Sample Preparation:

Sampleprep ID:SP000984
Sampleprep Summary:Approximately 1 mg of each standard was weighed out in a glass vial and dissolved in 1 mL of solvent. This highly concentrated solution was then diluted with solvent to a 500 µM stock solution. A final solution concentration of 5 µM was prepared by diluting the 500 µM solution with 90:10 methanol:toluene.

Combined analysis:

Analysis ID AN001538 AN001539
Analysis type MS MS
Chromatography type None (Direct infusion) None (Direct infusion)
Chromatography system None None
Column none none
MS Type APCI APCI
MS instrument type QTOF QTOF
MS instrument name Agilent 6560 Ion Mobility Agilent 6560 Ion Mobility
Ion Mode POSITIVE NEGATIVE
Units

Chromatography:

Chromatography ID:CH001082
Chromatography Summary:Direct inject w/ APPI, APCI ie No Chromatography
Instrument Name:None
Column Name:none
Chromatography Type:None (Direct infusion)

MS:

MS ID:MS001418
Analysis ID:AN001538
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:APCI
Ion Mode:POSITIVE
  
MS ID:MS001419
Analysis ID:AN001539
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:APCI
Ion Mode:NEGATIVE
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