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Plasticizer Tandem Mass Spectral Library: APCI-timsTOF Measurements
This tandem mass spectral library comprises spectra for 91 plasticizers sourced from the Scientific Polymer Products Inc. Plasticizer Kit‡. Nineteen supplementary spectra are also included from the NIST Mass Spectral Library for a total of 96 spectra representing 91 unique plasticizers. Analysis was conducted using atmospheric pressure chemical ionization (APCI) on a Bruker timsTOF Pro mass spectrometer, utilizing a VIP-HESI-APCI electrospray source (Bruker, Billerica, Massachusetts). The sample list is in the file SampleDetails.csv. All analytes were prepared at concentrations of approximately 0.05 g/L in a methanol/water/formic acid (98:2:0.1, v/v/v) solution. Spectra were acquired in positive mode. To facilitate infusion durations sufficient to acquire hundreds of spectra necessary to generate high-quality consensus spectra [1], a 100 μL sample loop was used in conjunction with a C18 cartridge in the flow path. This configuration increased back pressure to ensure optimal ionization efficiency. While MS/MS fragmentation was measured across various collision energies, the library provides a representative spectrum for each compound at an intermediate energy, typically yielding 50% to 95% fragmentation of the precursor ion. The timsTOF resolution for MS/MS was 50,000. N2 gas (99.999%) was used as the collision gas. For comparative reference, the library includes supplemental spectra from alternative platforms: Orbitrap Fusion Lumos (2 compounds), Agilent QTOF (3 compounds), and Finnigan Orbitrap (14 compounds). The MS setting is provided with the raw data. Specific information on the sampling conditions for each spectra is included in the file SampleDetails.csv.
Resources
7 resources available
-
Plasticizers_NIST_format.zip
CONT -
README
PDF -
Plasticizer_Data.SDF
FILE -
Plasticizer_Data.mgf
PLAI -
SampleDetails.csv
A -
Resource 6
BIN -
Resource 7
ZIP
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "Yamil Simon", "hasEmail": "mailto:yamil.simon@nist.gov" } |
| description | This tandem mass spectral library comprises spectra for 91 plasticizers sourced from the Scientific Polymer Products Inc. Plasticizer Kit‡. Nineteen supplementary spectra are also included from the NIST Mass Spectral Library for a total of 96 spectra representing 91 unique plasticizers. Analysis was conducted using atmospheric pressure chemical ionization (APCI) on a Bruker timsTOF Pro mass spectrometer, utilizing a VIP-HESI-APCI electrospray source (Bruker, Billerica, Massachusetts). The sample list is in the file SampleDetails.csv. All analytes were prepared at concentrations of approximately 0.05 g/L in a methanol/water/formic acid (98:2:0.1, v/v/v) solution. Spectra were acquired in positive mode. To facilitate infusion durations sufficient to acquire hundreds of spectra necessary to generate high-quality consensus spectra [1], a 100 μL sample loop was used in conjunction with a C18 cartridge in the flow path. This configuration increased back pressure to ensure optimal ionization efficiency. While MS/MS fragmentation was measured across various collision energies, the library provides a representative spectrum for each compound at an intermediate energy, typically yielding 50% to 95% fragmentation of the precursor ion. The timsTOF resolution for MS/MS was 50,000. N2 gas (99.999%) was used as the collision gas. For comparative reference, the library includes supplemental spectra from alternative platforms: Orbitrap Fusion Lumos (2 compounds), Agilent QTOF (3 compounds), and Finnigan Orbitrap (14 compounds). The MS setting is provided with the raw data. Specific information on the sampling conditions for each spectra is included in the file SampleDetails.csv. |
| distribution |
[ { "title": "Plasticizers_NIST_format.zip", "format": "Contains files in the NIST Mass Spectral Library format for use with the NIST Search Software", "mediaType": "application/x-zip-compressed", "description": "Contains files from the Tandem mass spectral library in the NIST format (the appropriate software and manual to manage the library can be found at: https://chemdata.nist.gov/).", "downloadURL": "https://data.nist.gov/od/ds/mds2-4111/Plasticizers_NIST_format.zip" }, { "title": "README", "mediaType": "application/pdf", "description": "New README", "downloadURL": "https://data.nist.gov/od/ds/mds2-4111/README.pdf" }, { "title": "Plasticizer_Data.SDF", "format": "Plain text. Information for each compound is delimited by a new line consisting of four dollar signs ($$$$).", "mediaType": "application/octet-stream", "description": "Provides information on the chemical structure of each compound in the dataset in plain text. Information for each compound is delimited by a new line consisting of four dollar signs ($$$$).", "downloadURL": "https://data.nist.gov/od/ds/mds2-4111/Plasticizer_Data.SDF" }, { "title": "Plasticizer_Data.mgf", "format": "Plain text", "mediaType": "application/octet-stream", "description": "Provides the full consensus spectra and metadata exported from the NIST Mass Spectral Library in plain text for the select plasticizers included in this dataset. Information for each spectra is bracketed by the text ‘BEGIN IONS’ and ‘END IONS’.", "downloadURL": "https://data.nist.gov/od/ds/mds2-4111/Plasticizer_Data.mgf" }, { "title": "SampleDetails.csv", "format": "A comma (,) delineated table of values reporting collection conditions for each spectra", "mediaType": "text/csv", "description": "provides details about the samples included in the library and the data collection parameters including sample names, exact mass and mass-to-charge ratio, collision energy, collision cross-sections, Chemical Abstracts Service (CAS) number, and International Chemical Identifier (InChI) key for compounds where it was available. Delineation is by comma (,).", "downloadURL": "https://data.nist.gov/od/ds/mds2-4111/SampleDetails.csv" }, { "mediaType": "application/octet-stream", "downloadURL": "https://data.nist.gov/od/ds/ark:/88434/mds2-4111/plasticizer_Data.mgf" }, { "mediaType": "application/zip", "downloadURL": "https://data.nist.gov/od/ds/mds2-4111/Plasticizer_Files.zip" } ] |
| identifier | ark:/88434/mds2-4111 |
| issued | 2026-04-08 |
| keyword |
[ "APCI-LC-MS/MS", "mass spectrometry", "plasticizers", "plastics", "tandem mass spectrometry" ] |
| landingPage | https://data.nist.gov/od/id/mds2-4111 |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2026-03-06 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| theme |
[ "Chemistry:Analytical chemistry", "Chemistry:Molecular characterization", "Materials:Polymers" ] |
| title | Plasticizer Tandem Mass Spectral Library: APCI-timsTOF Measurements |
