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Mass Spectrometry Metabolite Library

Supplied by IROA Technologies

MSMLS, Metabolite Library, Mass Spectrometry Metabolite Libarary of Standards, Metabolic Library

shipped in

dry ice

storage temp.


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General description

MSMLS compounds are conveniently provided at 5μg per well, enough for multiple injections. These are high purity (>95%) compounds supplied in an economical, ready to use format. Compounds are arranged in 7 polypropylene racks. Metabolite descriptors provided with product include: Name, Parent CID, molecular formula, molecular weight, CAS, ChEBI, HMDB ID, PubChem Compound and Substance ID.

MSMLS (Mass Spectrometry Metabolite Library) is a collection of high quality small biochemical molecules used for mass spectrometry metabolomics applications and provides a broad representation of primary metabolism.


Mass Spectrometry Metabolite Library is most commonly used to provide retention times and spectra for key metabolic compounds, help optimize analytical mass spectrometry protocols and qualify and quantify mass spectrometry sensitivity and limit of detection.

Features and Benefits

Over 600 unique small molecule metabolites organized in a 96-well format
  • To view a complete list of compounds in the library for recent lots, download the plate maps below:
  • MSMLS-LOT-230-13
  • MSMLS-LOT-230-01
  • MSMLS-LOT-205-27

    The complete plate map with Name, parent CID, molecular formula, molecular weight, CAS, ChEBI, HMDB ID, PubChem Compound and Substance ID are provided with the software download.

    Broad metabolite spectrum, key primary metabolites and intermediates covering key metabolic pathways, including the following classes of compounds:
  • Carboxylic acids, amino acids
  • Biogenic amines, polyamines
  • Nucleotides, coenzymes and vitamins
  • Mono- and disaccharides
  • Fatty acids, lipids, steroids and hormones


Suitable for manual and automated work flows.

Preparation Note

MSMLS compounds are conveniently provided at 5μg per well, enough for multiple injections. Compounds can either be used as standards and injected individually or a strategy may be employed to pool compounds by row to allow multiple mixtures to be analyzed per injection. For more information on MSMLS, solubilization and preparation notes please refer to the product information sheet at the top of the page.

Other Notes

To download the software package, click here - MLSDiscovery software.

To view the MLSDiscovery Video visit: MLSDiscovery Tutorial Video.
MLSDiscovery software package is distributed with and is tailored to work with MSMLS. A user manual and video instructions are provided.

Recommended products

A new metabolite library kit that will feature over 500 unique small molecule metabolites, containing 1 mg of each metabolite. This library of standards is most commonly used for metabolite qualification and quantification for MS and NMR, functional cellular assays and phenotypic screening. Click here to get more information.

Legal Information

MLSDiscovery is a trademark of IROA Technologies LLC
MSMLS is a trademark of IROA Technologies LLC

Signal Word


Hazard Classifications

Acute Tox. 1 Dermal - Acute Tox. 1 Inhalation - Acute Tox. 1 Oral - Aquatic Acute 1 - Aquatic Chronic 1 - Asp. Tox. 1 - Carc. 1A - Eye Dam. 1 - Flam. Liq. 2 - Lact. - Met. Corr. 1 - Muta. 1B - Repr. 1A - Resp. Sens. 1 - Skin Corr. 1A - Skin Sens. 1 - STOT RE 1 - STOT RE 2 Inhalation - STOT SE 1 - STOT SE 2

Target Organs

Respiratory system

Supplementary Hazards

Storage Class Code

3 - Flammable liquids



Flash Point(F)

-40.0 °F

Flash Point(C)

-40 °C

Certificate of Analysis

Enter Lot Number to search for Certificate of Analysis (COA).

Certificate of Origin

Enter Lot Number to search for Certificate of Origin (COO).

Product Information Sheet

Quotes and Ordering

A three-minute method for high-throughput quantitative metabolomics and quantitative tracing experiments of central carbon and nitrogen pathways.
Nemkov T, et al.
Rapid Communications in Mass Spectrometry, 31(8), 663-673 (2017)
Pradeep Narayanaswamy et al.
Molecular omics, 16(5), 436-447 (2020-06-11)
We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identities from reference spectral libraries, adducts
Grégory Pimentel et al.
The Journal of nutrition, 148(6), 851-860 (2018-05-23)
Fermentation is a widely used method of natural food preservation that has consequences on the nutritional value of the transformed food. Fermented dairy products are increasingly investigated in view of their ability to exert health benefits beyond their nutritional qualities.
Julian Pezzatti et al.
Journal of chromatography. A, 1592, 47-54 (2019-01-28)
Since the ultimate goal of untargeted metabolomics is the analysis of the broadest possible range of metabolites, some new metrics have to be used by researchers to evaluate and select different analytical strategies when multi-platform analyses are considered. In this
Fernando Vargas et al.
Rapid communications in mass spectrometry : RCM, 34(10), e8725-e8725 (2020-01-14)
A major hurdle in identifying chemicals in mass spectrometry experiments is the availability of tandem mass spectrometry (MS/MS) reference spectra in public databases. Currently, scientists purchase databases or use public databases such as Global Natural Products Social Molecular Networking (GNPS).


Mass Spectrometry Metabolite Library Protocol

MSMLS™ (Mass Spectrometry Metabolite Library of Standards) is a collection of high quality small biochemical molecules that span a broad range of primary metabolism. These are high purity (>95%) compounds supplied in an economical, ready-to-use format.

Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.

Contact Technical Service