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.
Study ID | ST001030 |
Study Title | Untargeted Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility Spectrometry |
Study Type | Database Library |
Study Summary | In 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 |
Department | Chemistry |
Laboratory | McLean Laboratory |
Last Name | Dodds |
First Name | James |
Address | 7330 Stevenson Ct., Nashville, Tennessee, 37235, USA |
james.n.dodds@vanderbilt.edu | |
Phone | 6787235637 |
Submit Date | 2018-07-27 |
Analysis Type Detail | MS(Dir. Inf.) |
Release Date | 2018-08-27 |
Release Version | 1 |
Select appropriate tab below to view additional metadata details:
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)PHOSPHONATE | Standard |
SA064650 | 1,3-DIAMINOPROPANE | Standard |
SA064651 | 10-HYDROXYDECANOATE | Standard |
SA064652 | 1-AMINOCYCLOPROPANECARBOXYLATE | Standard |
SA064653 | 1-HYDROXY-2-NAPHTHOATE | Standard |
SA064654 | 1-METHYLADENOSINE | Standard |
SA064655 | 1-METHYL-L-HISTIDINE | Standard |
SA064656 | 1-METHYLNICOTINAMIDE | Standard |
SA064657 | 1-PHENYLETHANOL | Standard |
SA064658 | 2,3-BUTANEDIOL | Standard |
SA064659 | 2,3-DIAMINOPROPIONATE | Standard |
SA064660 | 2,3-DIHYDROXYBENZOATE | Standard |
SA064661 | 2',4'-DIHYDROXYACETOPHENONE | Standard |
SA064662 | 2,4-DIHYDROXYPTERIDINE | Standard |
SA064663 | 2,5-DIHYDROXYBENZOATE | Standard |
SA064664 | 2,5-DIMETHYLPYRAZINE | Standard |
SA064665 | 2,6-DIHYDROXYPYRIDINE | Standard |
SA064666 | 25-HYDROXYCHOLESTEROL | Standard |
SA064667 | 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE | Standard |
SA064668 | 2-AMINOISOBUTYRATE | Standard |
SA064669 | 2-AMINOPHENOL | Standard |
SA064670 | 2-DEOXY-D-GLUCOSE | Standard |
SA064671 | 2-HYDROXY-4-(METHYLTHIO)BUTANOATE | Standard |
SA064672 | 2-HYDROXYBUTYRATE | Standard |
SA064673 | 2-HYDROXYPHENYLACETATE | Standard |
SA064674 | 2-HYDROXYPYRIDINE | Standard |
SA064675 | 2-METHOXYETHANOL | Standard |
SA064676 | 2-METHYLBUTANAL | Standard |
SA064677 | 2-METHYLGLUTARATE | Standard |
SA064678 | 2-METHYLMALEATE | Standard |
SA064679 | 2-METHYLPROPANAL | Standard |
SA064680 | 2-OXOBUTANOATE | Standard |
SA064681 | 2-PHOSPHOGLYCERATE | Standard |
SA064682 | 2-PROPENOATE | Standard |
SA064683 | 2-QUINOLINECARBOXYLATE | Standard |
SA064684 | 2-UNDECANONE | Standard |
SA064685 | 3-(2-HYDROXYPHENYL)PROPANOATE | Standard |
SA064686 | 3-(4-HYDROXYPHENYL)PYRUVATE | Standard |
SA064687 | 3,4 DIHYDROXYMANDELATE | Standard |
SA064688 | 3,4-DIHYDROXYBENZOATE | Standard |
SA064689 | 3,4-DIHYDROXYPHENYLACETATE | Standard |
SA064690 | 3,4-DIHYDROXYPHENYLGLYCOL | Standard |
SA064691 | 3,5-DIIODO-L-THYRONINE | Standard |
SA064692 | 3,5-DIIODO-L-TYROSINE | Standard |
SA064693 | 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE 3,21-DIACETATE | Standard |
SA064694 | 3-AMINO-4-HYDROXYBENZOATE | Standard |
SA064695 | 3-AMINO-5-HYDROXYBENZOATE | Standard |
SA064696 | 3-DEHYDROSHIKIMATE | Standard |
SA064697 | 3-HYDROXY-3-METHYLGLUTARYL-COA | Standard |
SA064698 | 3-HYDROXYANTHRANILATE | Standard |
SA064699 | 3-HYDROXYBENZALDEHYDE | Standard |
SA064700 | 3-HYDROXYBENZOATE | Standard |
SA064701 | 3-HYDROXYBENZYL ALCOHOL | Standard |
SA064702 | 3-HYDROXYBUTANOATE | Standard |
SA064703 | 3-HYDROXYMETHYLGLUTARATE | Standard |
SA064704 | 3-HYDROXYPHENYLACETATE | Standard |
SA064705 | 3-METHOXY-4-HYDROXYMANDELATE | Standard |
SA064706 | 3-METHOXYTYRAMINE | Standard |
SA064707 | 3-METHOXYTYROSINE | Standard |
SA064708 | 3-METHYL-2-OXINDOLE | Standard |
SA064709 | 3-METHYL-2-OXOVALERATE | Standard |
SA064710 | 3-METHYLADENINE | Standard |
SA064711 | 3-METHYLCROTONYL-COA | Standard |
SA064712 | 3-METHYLHISTAMINE | Standard |
SA064713 | 3-NITRO-L-TYROSINE | Standard |
SA064714 | 3-PHOSPHOGLYCERATE | Standard |
SA064715 | 3-SULFINOALANINE | Standard |
SA064716 | 4-ACETAMIDOBUTANOATE | Standard |
SA064717 | 4-AMINOBENZOATE | Standard |
SA064718 | 4-COUMARATE | Standard |
SA064719 | 4-GUANIDINOBUTANOATE | Standard |
SA064720 | 4-HYDROXY-3-METHOXYPHENYLGLYCOL | Standard |
SA064721 | 4-HYDROXYBENZALDEHYDE | Standard |
SA064722 | 4-HYDROXYBENZOATE | Standard |
SA064723 | 4-HYDROXY-L-PHENYLGLYCINE | Standard |
SA064724 | 4-IMIDAZOLEACETATE | Standard |
SA064725 | 4-METHYLCATECHOL | Standard |
SA064726 | 4-PYRIDOXATE | Standard |
SA064727 | 4-QUINOLINECARBOXYLATE | Standard |
SA064728 | 5,6 DIMETHYLBENZIMIDAZOLE | Standard |
SA064729 | 5-AMINOLEVULINATE | Standard |
SA064730 | 5-AMINOPENTANOATE | Standard |
SA064731 | 5'-DEOXYADENOSINE | Standard |
SA064732 | 5-HYDROXYINDOLEACETATE | Standard |
SA064733 | 5-HYDROXYLYSINE | Standard |
SA064734 | 5-HYDROXYTRYPTOPHAN | Standard |
SA064735 | 5-METHYLCYTOSINE | Standard |
SA064736 | 5-VALEROLACTONE | Standard |
SA064737 | 6-CARBOXYHEXANOATE | Standard |
SA064738 | 6-HYDROXYDOPAMINE | Standard |
SA064739 | 6-HYDROXYNICOTINATE | Standard |
SA064740 | 6-PHOSPHOGLUCONATE | Standard |
SA064741 | 7-DEHYDROCHOLESTEROL | Standard |
SA064742 | ACETOACETATE | Standard |
SA064743 | ACETOIN | Standard |
SA064744 | ACETYLCHOLINE | Standard |
SA064745 | ACETYLPHOSPHATE | Standard |
SA064746 | ADENINE | Standard |
SA064747 | ADENOSINE | Standard |
SA064748 | ADENOSINE 2',3'-CYCLIC PHOSPHATE | Standard |
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 |