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MB Sample ID: SA186768
| Local Sample ID: | SA184025 |
| Subject ID: | SU002076 |
| Subject Type: | Bacteria |
| Subject Species: | Escherichia coli |
| Taxonomy ID: | 679895 |
| Genotype Strain: | BW25113 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003252 | AN003253 | AN003254 |
|---|---|---|---|
| Analysis type | MS | MS | MS |
| Chromatography type | Reversed phase | Reversed phase | Reversed phase |
| Chromatography system | Thermo Dionex Ultimate 3000 | Agilent 1290 Infinity | Agilent 1290 Infinity |
| Column | Macherey-Nagel EC 100/2 Nucleoshell C18 2.7μm | Waters Acquity BEH C18 (100 x 2mm,1.7um) | Waters Acquity BEH C18 (100 x 2mm,1.7um) |
| MS Type | ESI | ESI | ESI |
| MS instrument type | QTOF | QTOF | QTOF |
| MS instrument name | Bruker micrOTOFQ II | Bruker micrOTOFQ II | Bruker maXis II |
| Ion Mode | POSITIVE | POSITIVE | POSITIVE |
| Units | N/A (structure elucidation) | N/A (structure elucidation) | N/A (structure elucidation) |
MS:
| MS ID: | MS003024 |
| Analysis ID: | AN003252 |
| Instrument Name: | Bruker micrOTOFQ II |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | For standard measurements on the Dionex Ultimate 3000 + Bruker micrOTOFQ II system MS data was acquired over a range from 50 to 2000 m/z in positive mode. Auto MS/MS fragmentation was achieved with rising collision energy (for single charged ions: 18–45 eV over a gradient from 100 to 1000 m/z; for double charged ions: 15–32 eV over a gradient from 100 to 1000 m/z). Calibration of mass spectra was achieved using 10 mM sodium formate in H2O/ iPrOH (1:1) as internal standard. Mass spectra were analysed using Bruker Data Analysis 4.2 software (Bruker Daltonics, Bremen, Germany). Masses of the expected compounds were determined using ChemDraw Professional 16.0.1.4 (PerkinElmer, Waltham, USA) and recorded chromatograms were extracted for the respective m/z. Ions with fitting m/z (Δ<10 ppm) and plausible retention time were fragmented and fragments were matched to in silico identified plausible decay products. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 3500 |
| Analysis Protocol File: | Mass_Spectrometry_Protocol.docx |
| MS ID: | MS003025 |
| Analysis ID: | AN003253 |
| Instrument Name: | Bruker micrOTOFQ II |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | For standard measurements on the Agilent Infinity 1290 + Bruker micrOTOFQ II system MS data was acquired over a range from 100 to 1500 m/z in positive mode. Auto MS/MS fragmentation was achieved with rising collision energy (for single charged ions: 18–45 eV over a gradient from 100 to 1000 m/z; for double charged ions: 15–32 eV over a gradient from 100 to 1000 m/z). Calibration of mass spectra was achieved using 10 mM sodium formate in H2O/ iPrOH (1:1) as internal standard. Mass spectra were analysed using Bruker Data Analysis 4.2 software (Bruker Daltonics, Bremen, Germany). Masses of the expected compounds were determined using ChemDraw Professional 16.0.1.4 (PerkinElmer, Waltham, USA) and recorded chromatograms were extracted for the respective m/z. Ions with fitting m/z (Δ<10 ppm) and plausible retention time were fragmented and fragments were matched to in silico identified plausible decay products. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 3500 |
| Analysis Protocol File: | Mass_Spectrometry_Protocol.docx |
| MS ID: | MS003026 |
| Analysis ID: | AN003254 |
| Instrument Name: | Bruker maXis II |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | For standard measurements on the Agilent Infinity 1290 + Bruker maXis II system MS data was acquired over a range from 50 to 2000 m/z in positive mode. Auto MS/MS fragmentation was achieved with rising collision energy (for single charged ions: 35–70 eV over a gradient from 500 to 2000 m/z; for double charged ions: 25–50 eV over a gradient from 500 to 2000 m/z). Calibration of mass spectra was achieved using sodium formate in H2O/ iPrOH (1:1) as internal standard. Mass spectra were analysed using Bruker Data Analysis 4.2 software (Bruker Daltonics, Bremen, Germany). Masses of the expected compounds were determined using ChemDraw Professional 16.0.1.4 (PerkinElmer, Waltham, USA) and recorded chromatograms were extracted for the respective m/z. Ions with fitting m/z (Δ<10 ppm) and plausible retention time were fragmented and fragments were matched to in silico identified plausible decay products. |
| Ion Mode: | POSITIVE |
| Capillary Voltage: | 4500 |
| Analysis Protocol File: | Mass_Spectrometry_Protocol.docx |
