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.
Study ID | ST000938 |
Study Title | Utilizing Ion Mobility and Mass Spec for the Analysis of Polycyclic Aromatic Hydrocarbons, Polychlorinated Biphenyls, Polybrominated Diphenyl Ethers and their metabolites |
Study Type | Structural analysis of xenobiotics using ion mobility |
Study 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 |
erin.baker@pnnl.gov | |
Phone | 5093716219 |
Submit Date | 2018-03-01 |
Raw Data Available | Yes |
Analysis Type Detail | APCI-MS |
Release Date | 2018-04-10 |
Release Version | 1 |
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 |
---|---|---|
SA055702 | 4-Hydroxy-2',3',5',6'-tetrachlorobiphenyl | Standard |
SA055703 | 2-Hydroxy-2',3',4',5,5'-pentachlorobiphenyl | Standard |
SA055704 | 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl | Standard |
SA055705 | 4-Hydroxy-2',4',6'-trichlorobiphenyl | Standard |
SA055706 | 4-Hydroxy-2,2',5'-trichlorobiphenyl | Standard |
SA055707 | 4-Hydroxy-2',3,3',4',5'-pentachlorobiphenyl | Standard |
SA055708 | 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl | Standard |
SA055709 | 4-Hydroxy-2',3,3',4',5,5'-hexachlorobiphenyl | Standard |
SA055710 | 3'-Hydroxy-2,2',3,4,4',5,6'-heptachlorobiphenyl | Standard |
SA055711 | 2,2',4-Tribromodiphenyl ether | Standard |
SA055712 | 4'-Hydroxy-2,2',3,3',4,5,5'-heptachlorobiphenyl | Standard |
SA055713 | 5-Hydroxy-2,2',3,4,4',5'-hexachlorobiphenyl | Standard |
SA055714 | 4-Hydroxy-2',3,3',5,5',6'-hexachlorobiphenyl | Standard |
SA055715 | 4-Hydroxy-3,5-dichlorobiphenyl | Standard |
SA055716 | 4-Hydroxy-2',5'-dichlorobiphenyl | Standard |
SA055717 | 2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl | Standard |
SA055718 | 2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl | Standard |
SA055719 | 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl | Standard |
SA055720 | 2,2',3,3',5,5',6,6'-Octachlorobiphenyl | Standard |
SA055721 | 2,2',3,3',4,4',5,6-Octachlorobiphenyl | Standard |
SA055722 | Decachlorobiphenyl | Standard |
SA055723 | 4-Hydroxy-2-chlorobiphenyl | Standard |
SA055724 | 2-Hydroxy-2',5'-dichlorobiphenyl | Standard |
SA055725 | 3-Hydroxy-2',5'-dichlorobiphenyl | Standard |
SA055726 | 4-Hydroxy-4'-chlorobiphenyl | Standard |
SA055727 | 2-Hydroxy-5-chlorobiphenyl | Standard |
SA055728 | 4-Hydroxy-3-chlorobiphenyl | Standard |
SA055729 | 2,2',4,4'-Tetrabromodiphenyl ether | Standard |
SA055730 | 3,3',4,4'-Tetrabromodiphenyl ether | Standard |
SA055731 | 3-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether | Standard |
SA055732 | 5-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether | Standard |
SA055733 | 4-Hydroxy-2,2',3,4'-tetrabromodiphenyl ether | Standard |
SA055734 | 2'-Hydroxy-2,4,4'-tribromodiphenyl ether | Standard |
SA055735 | 3'-Hydroxy-2,4-dibromodiphenyl ether | Standard |
SA055736 | 4'-Hydroxy-2,2',4-tribromodiphenyl ether | Standard |
SA055737 | 6-Hydroxy-2,2',4,4'-tetrabromodiphenyl ether | Standard |
SA055738 | 2'-Hydroxy-2,3',4,5'-tetrabromodiphenyl ether | Standard |
SA055739 | 3-Hydroxy-2,2',4,4',6-pentabromodiphenyl ether | Standard |
SA055740 | 4'-Hydroxy-2,2',4,5,5'-pentabromodiphenyl ether | Standard |
SA055741 | 6'-Hydroxy-2,2',4,4',5-pentabromodiphenyl ether | Standard |
SA055742 | 5'-Hydroxy-2,2',4,4',5-pentabromodiphenyl ether | Standard |
SA055743 | 6-Hydroxy-2,2',3,4,4'-pentabromodiphenyl ether | Standard |
SA055744 | 2'-Hydroxy-4-monobromodiphenyl ether | Standard |
SA055745 | Decabromodiphenyl ether | Standard |
SA055746 | 2,3,4,5,6-Pentabromodiphenyl ether | Standard |
SA055747 | 2,2',3,3',4,4'-Hexabromodiphenyl ether | Standard |
SA055748 | 2,2',4,4’,6-Pentabromodiphenyl ether | Standard |
SA055749 | 2,2',3,4,4'-Pentabromodiphenyl ether | Standard |
SA055750 | 2,2',3,3',4,4',5,5'-Octachlorobiphenyl | Standard |
SA055751 | 2,2',3,4,4',5'-Hexabromodiphenyl ether | Standard |
SA055752 | 2,2',4,4’,5,5'-Hexabromodiphenyl ether | Standard |
SA055753 | 2,2',3,4,4',5,5'6-Octabromodiphenyl ether | Standard |
SA055754 | 2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether | Standard |
SA055755 | 2,3,3',4,4',5,6-Heptabromodiphenyl ether | Standard |
SA055756 | 2,2',3,4,4’,5',6-Heptabromodiphenyl ether | Standard |
SA055757 | 2,2',4,4',5,6’-Hexabromodiphenyl ether | Standard |
SA055758 | 2,3',4,4'-Tetrabromodiphenyl ether | Standard |
SA055759 | 2,3,3',4',5,5',6-Heptachlorobiphenyl | Standard |
SA055760 | Triphenylene | Standard |
SA055761 | Benzanthrone | Standard |
SA055762 | Anthraquinone | Standard |
SA055763 | 3,6-Dimethylphenanthrene | Standard |
SA055764 | Fluoranthene | Standard |
SA055765 | 2, 3-Dimethylanthracene | Standard |
SA055766 | Pyrene-4,5 dione | Standard |
SA055767 | Benz(j)aceanthrylene | Standard |
SA055768 | 5, 12-naphthacene quinone | Standard |
SA055769 | Benzo(g,h,i)perylene | Standard |
SA055770 | Benzo(a)Pyrene | Standard |
SA055771 | Benzo(k)fluoranthene | Standard |
SA055772 | Benzo(b)fluoranthene | Standard |
SA055773 | Pyrene | Standard |
SA055774 | 9-Methylanthracene | Standard |
SA055775 | Acenaphthene | Standard |
SA055776 | 1, 2-Dimethylnaphthalene | Standard |
SA055777 | Acenaphthylene | Standard |
SA055778 | 2-methylnaphthalene | Standard |
SA055779 | 1-methylnaphthalene | Standard |
SA055780 | 1,6-Dimethylnaphthalene | Standard |
SA055781 | 2, 7-Dimethylnaphthalene | Standard |
SA055782 | Acenaphthenequinone | Standard |
SA055783 | 2-Methylanthracene | Standard |
SA055784 | Perinaphthenon | Standard |
SA055785 | Anthracene | Standard |
SA055786 | Fluorene | Standard |
SA055787 | Indeno(1,2,3-cd)pyrene | Standard |
SA055788 | Coronene | Standard |
SA055789 | 2,3,3',4,4'-Pentachlorobiphenyl | Standard |
SA055790 | 2,3,4,4',5-Pentachlorobiphenyl | Standard |
SA055791 | 2,2',4,5',6-Pentachlorobiphenyl | Standard |
SA055792 | 2,2′,4,5,5′-Pentachlorobiphenyl | Standard |
SA055793 | 3,3′,4,4′-Tetrachlorobiphenyl | Standard |
SA055794 | 3,4,4',5-Tetrachlorobiphenyl | Standard |
SA055795 | 3,3',4,4',5-Pentachlorobiphenyl | Standard |
SA055796 | 2,2′,3,4,4′,5′-Hexachlorobiphenyl | Standard |
SA055797 | 2,3,3',4,4',5,5'-Heptachlorobiphenyl | Standard |
SA055798 | 2,3,3',4,4',5,6-Heptachlorobiphenyl | Standard |
SA055799 | 3,3',4,4',5,5'-Hexachlorobiphenyl | Standard |
SA055800 | 2,3',4,4',5,5'-Hexachlorobiphenyl | Standard |
SA055801 | 2,3,3',4,4',5-Hexachlorobiphenyl | Standard |
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 |