Summary of Study ST001030

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 PR000688. The data can be accessed directly via it's Project DOI: 10.21228/M8R696 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 IDST001030
Study TitleUntargeted Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility Spectrometry
Study TypeDatabase Library
Study SummaryIn this work we have established a collision cross section (CCS) library of primary metabolites based on analytical standards in the Mass Spectrometry Metabolite Library of Standards (MSMLS). Using a commercially available ion mobility-mass spectrometer (IM-MS, Agilent 6560), from the 554 unique compounds in the MSMLS plate library we obtained a total of 1246 CCS measurements over a wide range of biochemical classes and adduct types. Resulting data analysis showed that the curated CCS library provides broad molecular coverage of metabolic pathways and highlights intrinsic mass/mobility relationships for specific metabolite superclasses. The separation and characterization of isomeric metabolites were assessed as well as an investigation to determine the analytical separation efficiency in both the mass (m/z) and mobility (CCS/ΔCCS) dimension required for untargeted metabolomic analyses. To further demonstrate the analytical utility of CCS as an additional molecular descriptor, a well characterized biological sample of human plasma serum (NIST 1950) was examined by LC-IM-MS and a detailed analysis of carbohydrate isomers by ion mobility is presented.
Institute
Vanderbilt University
DepartmentChemistry
LaboratoryMcLean Laboratory
Last NameDodds
First NameJames
Address7330 Stevenson Ct., Nashville, Tennessee, 37235, USA
Emailjames.n.dodds@vanderbilt.edu
Phone6787235637
Submit Date2018-07-27
Analysis Type DetailMS(Dir. Inf.)
Release Date2018-08-27
Release Version1
James Dodds James Dodds
https://dx.doi.org/10.21228/M8R696
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR000688
Project DOI:doi: 10.21228/M8R696
Project Title:Primary Metabolite CCS Library
Project Type:Ion Mobility Database
Project Summary:Library CCS values for primary metabolites based on purchased analytical standards
Institute:Vanderbilt University
Department:Chemistry
Laboratory:McLean Lab
Last Name:Dodds
First Name:James
Address:7330 Stevenson Ct., Nashville, Tennessee, 37235, USA
Email:james.n.dodds@vanderbilt.edu
Phone:6787235637
Funding Source:NIH NIGMS R01GM092218, NIH NCI 1R03CA222452-01
Publications:https://pubs.acs.org/doi/10.1021/acs.analchem.8b04322

Subject:

Subject ID:SU001069
Subject Type:Other
Subject Species:Chemical Standards

Factors:

Subject type: Other; Subject species: Chemical Standards (Factor headings shown in green)

mb_sample_id local_sample_id SampleType
SA064649(2-AMINOETHYL)PHOSPHONATEStandard
SA0646501,3-DIAMINOPROPANEStandard
SA06465110-HYDROXYDECANOATEStandard
SA0646521-AMINOCYCLOPROPANECARBOXYLATEStandard
SA0646531-HYDROXY-2-NAPHTHOATEStandard
SA0646541-METHYLADENOSINEStandard
SA0646551-METHYL-L-HISTIDINEStandard
SA0646561-METHYLNICOTINAMIDEStandard
SA0646571-PHENYLETHANOLStandard
SA0646582,3-BUTANEDIOLStandard
SA0646592,3-DIAMINOPROPIONATEStandard
SA0646602,3-DIHYDROXYBENZOATEStandard
SA0646612',4'-DIHYDROXYACETOPHENONEStandard
SA0646622,4-DIHYDROXYPTERIDINEStandard
SA0646632,5-DIHYDROXYBENZOATEStandard
SA0646642,5-DIMETHYLPYRAZINEStandard
SA0646652,6-DIHYDROXYPYRIDINEStandard
SA06466625-HYDROXYCHOLESTEROLStandard
SA0646672-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINEStandard
SA0646682-AMINOISOBUTYRATEStandard
SA0646692-AMINOPHENOLStandard
SA0646702-DEOXY-D-GLUCOSEStandard
SA0646712-HYDROXY-4-(METHYLTHIO)BUTANOATEStandard
SA0646722-HYDROXYBUTYRATEStandard
SA0646732-HYDROXYPHENYLACETATEStandard
SA0646742-HYDROXYPYRIDINEStandard
SA0646752-METHOXYETHANOLStandard
SA0646762-METHYLBUTANALStandard
SA0646772-METHYLGLUTARATEStandard
SA0646782-METHYLMALEATEStandard
SA0646792-METHYLPROPANALStandard
SA0646802-OXOBUTANOATEStandard
SA0646812-PHOSPHOGLYCERATEStandard
SA0646822-PROPENOATEStandard
SA0646832-QUINOLINECARBOXYLATEStandard
SA0646842-UNDECANONEStandard
SA0646853-(2-HYDROXYPHENYL)PROPANOATEStandard
SA0646863-(4-HYDROXYPHENYL)PYRUVATEStandard
SA0646873,4 DIHYDROXYMANDELATEStandard
SA0646883,4-DIHYDROXYBENZOATEStandard
SA0646893,4-DIHYDROXYPHENYLACETATEStandard
SA0646903,4-DIHYDROXYPHENYLGLYCOLStandard
SA0646913,5-DIIODO-L-THYRONINEStandard
SA0646923,5-DIIODO-L-TYROSINEStandard
SA0646933-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE 3,21-DIACETATEStandard
SA0646943-AMINO-4-HYDROXYBENZOATEStandard
SA0646953-AMINO-5-HYDROXYBENZOATEStandard
SA0646963-DEHYDROSHIKIMATEStandard
SA0646973-HYDROXY-3-METHYLGLUTARYL-COAStandard
SA0646983-HYDROXYANTHRANILATEStandard
SA0646993-HYDROXYBENZALDEHYDEStandard
SA0647003-HYDROXYBENZOATEStandard
SA0647013-HYDROXYBENZYL ALCOHOLStandard
SA0647023-HYDROXYBUTANOATEStandard
SA0647033-HYDROXYMETHYLGLUTARATEStandard
SA0647043-HYDROXYPHENYLACETATEStandard
SA0647053-METHOXY-4-HYDROXYMANDELATEStandard
SA0647063-METHOXYTYRAMINEStandard
SA0647073-METHOXYTYROSINEStandard
SA0647083-METHYL-2-OXINDOLEStandard
SA0647093-METHYL-2-OXOVALERATEStandard
SA0647103-METHYLADENINEStandard
SA0647113-METHYLCROTONYL-COAStandard
SA0647123-METHYLHISTAMINEStandard
SA0647133-NITRO-L-TYROSINEStandard
SA0647143-PHOSPHOGLYCERATEStandard
SA0647153-SULFINOALANINEStandard
SA0647164-ACETAMIDOBUTANOATEStandard
SA0647174-AMINOBENZOATEStandard
SA0647184-COUMARATEStandard
SA0647194-GUANIDINOBUTANOATEStandard
SA0647204-HYDROXY-3-METHOXYPHENYLGLYCOLStandard
SA0647214-HYDROXYBENZALDEHYDEStandard
SA0647224-HYDROXYBENZOATEStandard
SA0647234-HYDROXY-L-PHENYLGLYCINEStandard
SA0647244-IMIDAZOLEACETATEStandard
SA0647254-METHYLCATECHOLStandard
SA0647264-PYRIDOXATEStandard
SA0647274-QUINOLINECARBOXYLATEStandard
SA0647285,6 DIMETHYLBENZIMIDAZOLEStandard
SA0647295-AMINOLEVULINATEStandard
SA0647305-AMINOPENTANOATEStandard
SA0647315'-DEOXYADENOSINEStandard
SA0647325-HYDROXYINDOLEACETATEStandard
SA0647335-HYDROXYLYSINEStandard
SA0647345-HYDROXYTRYPTOPHANStandard
SA0647355-METHYLCYTOSINEStandard
SA0647365-VALEROLACTONEStandard
SA0647376-CARBOXYHEXANOATEStandard
SA0647386-HYDROXYDOPAMINEStandard
SA0647396-HYDROXYNICOTINATEStandard
SA0647406-PHOSPHOGLUCONATEStandard
SA0647417-DEHYDROCHOLESTEROLStandard
SA064742ACETOACETATEStandard
SA064743ACETOINStandard
SA064744ACETYLCHOLINE Standard
SA064745ACETYLPHOSPHATEStandard
SA064746ADENINEStandard
SA064747ADENOSINEStandard
SA064748ADENOSINE 2',3'-CYCLIC PHOSPHATEStandard
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Collection:

Collection ID:CO001063
Collection Summary:No Biological Samples, Samples were obtained as analytical standards from Sigma Aldrich supplied by IROA technologies.
Sample Type:N/a

Treatment:

Treatment ID:TR001083
Treatment Summary:Samples were diluted with 1:9 MeOH/Water and analyzed with IM-MS by direct injection.

Sample Preparation:

Sampleprep ID:SP001076
Sampleprep Summary:Library of analytical standards. Standards were diluted with 1:9 MeOH/Water and analyzed by IM-MS with direct injection.

Combined analysis:

Analysis ID AN001689 AN001690
Analysis type MS MS
Chromatography type None (Direct infusion) None (Direct infusion)
Chromatography system None None
Column none none
MS Type ESI ESI
MS instrument type QTOF QTOF
MS instrument name Agilent 6560 Ion Mobility Agilent 6560 Ion Mobility
Ion Mode POSITIVE NEGATIVE
Units Exact mass, m/z Exact mass, m/z

Chromatography:

Chromatography ID:CH001189
Chromatography Summary:No LC used.
Instrument Name:None
Column Name:none
Chromatography Type:None (Direct infusion)

MS:

MS ID:MS001564
Analysis ID:AN001689
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:ESI
Ion Mode:POSITIVE
Capillary Temperature:300 C
Capillary Voltage:3500 V
Collision Energy:0 V
Dry Gas Flow:8 L/min
Dry Gas Temp:250 C
Ion Source Temperature:300 C
  
MS ID:MS001565
Analysis ID:AN001690
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:ESI
Ion Mode:NEGATIVE
Capillary Temperature:300 C
Capillary Voltage:3500 V
Collision Energy:0 V
Dry Gas Flow:8 L/min
Dry Gas Temp:250 C
Ion Source Temperature:300 C
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