DOI: 10.18150/8exguw
title: MALDI TOF MS spectra of lipid extracts from bacteria

description: Mass spectra of lipid extracts from Staphylococcus epidermidis, Enterococcus faecalis, Escherichia coli and Proteus mirabilis obtained using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI TOF MS) technique. Lipid profiles were obtained using: 2 ion modes - reflector positive (PM) and reflector negative (NM); 3 extraction methods - Folch (F), Matyash (M), and Bligh & Dyer (BD); 5 matrices - 9-aminoacridine (9-AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT), and 2,4,6-trihydroxyacetophenone (THAP); 2 solvents - chloroform (TCM), TA30 (mixture of acetonitrile and 0.1% trifluoroacetic acid in water).GENERAL INFORMATIONTitle of Dataset: MALDI TOF MS spectra of lipid extracts from bacteriaAuthors:Adrian Arendowski (aarendowski@umk.pl), 1Ewelina Sibińska, 1Wioletta Miśta, 2Piotr Fijałkowski, 1Michał Złoch, 1Dorota Gabryś, 2Paweł Pomastowski, 1Institutions:1. Centre for Modern Interdisciplinary Technologies, Nicolaus Copernicus University (Wileńska 4 Str., Toruń 87-100, Poland)2. Radiotherapy Department, Maria Sklodowska-Curie National Research Institute of Oncology Gliwice Branch (Wybrzeże Armii Krajowej 15 Str., Gliwice 44-102, Poland)Date of data collection: from 2022-05 to 2023-03Geographic location of data collection: PolandKeywords: extracts, lipids, MALDI, mass spectrometry, matrix, microorganismsLanguage information: EnglishInformation about funding sources that supported the collection of the data: National Science Center Poland, grant OPUS 20; 2020/39/B/NZ7/02733SHARING/ACCESS INFORMATIONLicenses/restrictions placed on the data: CC-BYDATA & FILE OVERVIEWFile List:1. Positive mode - Folch - TCM.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using positive mode (PM); Folch (F) extraction method; chloroform (TCM) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)2. Positive mode - Folch - TA30.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using positive mode (PM); Folch (F) extraction method; mixture of acetonitrile and 0.1% trifluoroacetic acid in water (TA30) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)3. Positive mode - Bligh & Dyer - TCM.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using positive mode (PM); Bligh & Dyer (BD) extraction method; chloroform (TCM) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)4. Positive mode - Bligh & Dyer - TA30.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using positive mode (PM); Bligh & Dyer (BD) extraction method; mixture of acetonitrile and 0.1% trifluoroacetic acid in water (TA30) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)5. Positive mode - Matyash - TCM.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using positive mode (PM); Matyash (M) extraction method; chloroform (TCM) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)6. Positive mode - Matyash - TA30.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using positive mode (PM); Matyash (M) extraction method; mixture of acetonitrile and 0.1% trifluoroacetic acid in water (TA30) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)7. Negative mode - Folch - TCM.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using negative mode (NM); Folch (F) extraction method; chloroform (TCM) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)8. Negative mode - Folch - TA30.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using negative mode (NM); Folch (F) extraction method; mixture of acetonitrile and 0.1% trifluoroacetic acid in water (TA30) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)9. Negative mode - Bligh & Dyer - TCM.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using negative mode (NM); Bligh & Dyer (BD) extraction method; chloroform (TCM) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)10. Negative mode - Bligh & Dyer - TA30.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using negative mode (NM); Bligh & Dyer (BD) extraction method; mixture of acetonitrile and 0.1% trifluoroacetic acid in water (TA30) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)11. Negative mode - Matyash - TCM.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using negative mode (NM); Matyash (M) extraction method; chloroform (TCM) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)12. Negative mode - Matyash - TA30.zip (Folder contains mass spectra in .mzXML format of lipid extracts from Escherichia coli, Enterococcus faecalis, Proteus mirabilis and Staphylococcus epidermidis obtained using MALDI TOF MS technique. Lipid profiles were obtained using negative mode (NM); Matyash (M) extraction method; mixture of acetonitrile and 0.1% trifluoroacetic acid in water (TA30) as a solvent; 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT) and 2,4,6-trihydroxyacetophenone (THAP).)METHODOLOGICAL INFORMATIONDescription of methods used for collection/generation of data: All methods are described in the article: Adrian Arendowski, Ewelina Sibińska, Wioletta Miśta, Piotr Fijałkowski, Michał Złoch, Dorota Gabryś, Paweł Pomastowski; "Study of sample preparation influence on bacterial lipids profile in matrix-assisted laser desorption/ionization time-of-flight mass spectrometry" Lipids (2024) 59(1), 13-26 (https://doi.org/10.1002/lipd.12383).Methods for processing the data: MALDI TOF MS spectra of lipid extracts from Staphylococcus epidermidis, Enterococcus faecalis, Escherichia coli and Proteus mirabilis were obtained using a matrix-assisted laser desorption/ionization time-of-flight mass spectrometer Bruker ultrafleXtreme (Bruker Daltonik, Bremen, Germany) in reflector positive-ion mode (PM) and reflector negative-ion mode (NM) in range m/z 100-2000. Lipid profiles were obtained using: 3 extraction methods - Folch (F), Matyash (M), and Bligh & Dyer (BD); 5 matrices - 9-aminoacridine (9AA), α-cyano-4-hydroxycinnamic acid (CHCA), 2,5-dihydroxybenzoic acid (DHB), 2-mercaptobenzothiazole (MBT), and 2,4,6-trihydroxyacetophenone (THAP); 2 solvents - chloroform (TCM), TA30 (mixture of acetonitrile and 0.1% trifluoroacetic acid in water).Instrument- or software-specific information needed to interpret the data: The files in the folders were saved in .mzXML format, which can be opened using the open source programs "mMass" or "Mass++."