Summary of Study ST000619

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 PR000573. The data can be accessed directly via it's Project DOI: 10.21228/M8M38J 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 IDST000619
Study TitleA structural examination and collision cross section database of over 500 metabolities and xenobiotics using drift tube ion mobility
Study TypeLibrary compilation of metabolomic standards
Study SummaryStandards of metabolomic pathways and external secondary metabolites and xenobiotics were analysed with Agilent 6560 Ion mobility QTOF MS platform to build a comprehensive library of 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
PhoneN/A
Submit Date2017-05-27
Analysis Type DetailMS(Dir. Inf.)
Release Date2017-07-10
Release Version1
Erin Baker Erin Baker
https://dx.doi.org/10.21228/M8M38J
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR000573
Project DOI:doi: 10.21228/M8M38J
Project Title:A structural examination and collision cross section database of over 500 metabolities and xenobiotics using drift tube ion mobility
Project Type:Library compilation of metabolomic standards
Project Summary:Standards of metabolomic pathways and external secondary metabolites and xenobiotics were analysed with Agilent 6560 Ion mobility QTOF MS platform to build a comprehensive library of 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

Subject:

Subject ID:SU001173
Subject Type:Metabolite standards
Subject Species:None

Factors:

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

mb_sample_id local_sample_id Sample type
SA077020SulfisomidineStandard
SA077021NaphthaleneStandard
SA0770221-methylnaphthaleneStandard
SA077023LeucovorinStandard
SA077024Vitamin K2Standard
SA077025RiboflavinStandard
SA077026Vitamin B12Standard
SA0770272-methylnaphthaleneStandard
SA0770281, 2-DimethylnaphthaleneStandard
SA077029AnthraceneStandard
SA077030PhenanthreneStandard
SA077031PerinaphthenonStandard
SA077032FluoreneStandard
SA0770332, 7-DimethylnaphthaleneStandard
SA077034PyridoxamineStandard
SA0770351,6-DimethylnaphthaleneStandard
SA077036AcenaphthyleneStandard
SA077037Pyridoxal 5'-PhosphateStandard
SA077038LumazineStandard
SA077039MangiferinStandard
SA077040MethyleugenolStandard
SA077041JugloneStandard
SA077042HydroquinoneStandard
SA077043CholineStandard
SA077044EmodinStandard
SA077045MyristicinStandard
SA077046D-Ribose 5-PhosphateStandard
SA077047D-BiotinStandard
SA077048NiacinamideStandard
SA077049AcenaphthenequinoneStandard
SA077050Calcium PantothenateStandard
SA077051UracilStandard
SA077052RotenoneStandard
SA077053TyrosolStandard
SA077054PyridoxalStandard
SA0770559-MethylanthraceneStandard
SA077056AtrazineStandard
SA077057DiuronStandard
SA077058IndaziflamStandard
SA077059DibenzochryseneStandard
SA077060Paracetamol B-D-glucuronideStandard
SA077061CoroneneStandard
SA077062Dibenzo(a,h)pyreneStandard
SA077063ImazapyrStandard
SA077064GlufosinateStandard
SA077065TerbutrynStandard
SA077066DicambaStandard
SA077067MetolachlorStandard
SA077068Halosulfuron-methylStandard
SA077069PicloramStandard
SA077070GlyphosateStandard
SA077071AcetochlorStandard
SA077072Indeno(1,2,3-cd)pyreneStandard
SA077073Benzo(g,h,i)peryleneStandard
SA0770743.6-DimethylphenanthreneStandard
SA077075AnthraquinoneStandard
SA077076TriphenyleneStandard
SA0770772, 3-DimethylanthraceneStandard
SA077078FluorantheneStandard
SA077079BetaineStandard
SA077080PyreneStandard
SA077081BenzanthroneStandard
SA077082AceanthrenequinoneStandard
SA077083Benzo(a)PyreneStandard
SA0770845, 12-naphthacene quinoneStandard
SA077085AnthanthreneStandard
SA077086Benzo(k)fluorantheneStandard
SA077087Benzo(b)fluorantheneStandard
SA077088Pyrene-4,5 dioneStandard
SA077089Benz(j)aceanthryleneStandard
SA0770902-MethylanthraceneStandard
SA077091AnetholeStandard
SA077092UreaStandard
SA077093AnabasineStandard
SA077094L-Mimosine from Koa Hoale SeedsStandard
SA077095Thiamine PyrophosphateStandard
SA077096Succinic acidStandard
SA077097Quinolinic acidStandard
SA077098rac-5-Hydroxy Valproic AcidStandard
SA077099Melissic AcidStandard
SA077100CyanidinStandard
SA077101AmentoflavoneStandard
SA077102NaringinStandard
SA077103RutinStandard
SA077104NaringeninStandard
SA077105MyricetinStandard
SA077106DelphinidinStandard
SA077107AstilbinStandard
SA077108Quinic acidStandard
SA0771092-PhosphoglycerateStandard
SA077110alpha-Ketoglutaric AcidStandard
SA0771112-Ketoglutarate Acid D6Standard
SA077112Kynurenic acidStandard
SA077113Isobutyrylamino Acetic AcidStandard
SA077114Indoleacetic acidStandard
SA077115Fumaric Acid 13C4Standard
SA077116Homovanillic acidStandard
SA077117DL-Malic Acid 2,3,3-D3Standard
SA077118L-Malic AcidStandard
SA077119Oxaloacetic acidStandard
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Collection:

Collection ID:CO001167
Collection Summary:None

Treatment:

Treatment ID:TR001187
Treatment Summary:None

Sample Preparation:

Sampleprep ID:SP001180
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 1 µM was prepared by diluting the 500 µM solution with 80:20 methanol:water and 0.1% formic acid

Combined analysis:

Analysis ID AN001825 AN001826 AN001827
Analysis type MS MS MS
Chromatography type None (Direct infusion) None (Direct infusion) None (Direct infusion)
Chromatography system None None None
Column none none none
MS Type ESI ESI ESI
MS instrument type QTOF QTOF QTOF
MS instrument name Agilent 6560 Ion Mobility Agilent 6560 Ion Mobility Agilent 6560 Ion Mobility
Ion Mode POSITIVE NEGATIVE UNSPECIFIED
Units

Chromatography:

Chromatography ID:CH001294
Chromatography Summary:Direct inject w/ ESI, APPI, APCI. No chromatography
Instrument Name:None
Column Name:none
Chromatography Type:None (Direct infusion)

MS:

MS ID:MS001688
Analysis ID:AN001825
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:ESI
MS Comments:none
Ion Mode:POSITIVE
  
MS ID:MS001689
Analysis ID:AN001826
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:ESI
MS Comments:none
Ion Mode:NEGATIVE
  
MS ID:MS001690
Analysis ID:AN001827
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:ESI
MS Comments:none
Ion Mode:UNSPECIFIED
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