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MB Sample ID: SA170643
| Local Sample ID: | PB-2 |
| Subject ID: | SU001911 |
| Subject Type: | Food item |
| Subject Species: | - |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002976 |
|---|---|
| Analysis type | MS |
| Chromatography type | GC |
| Chromatography system | Agilent 7890B |
| Column | Agilent DB5-MS (15m x 0.25mm,0.25um) |
| MS Type | EI |
| MS instrument type | Single quadrupole |
| MS instrument name | Agilent 5977 |
| Ion Mode | NEGATIVE |
| Units | Log-transformed deconvoluted spectra |
MS:
| MS ID: | MS002766 |
| Analysis ID: | AN002976 |
| Instrument Name: | Agilent 5977 |
| Instrument Type: | Single quadrupole |
| MS Type: | EI |
| MS Comments: | Raw data from Agilent's MassHunter software environment were imported into the freeware, Automatic Mass Spectral Deconvolution and Identification Software or AMDIS (version 2.73)—7-9; courtesy of NIST at http://chemdata.nist.gov/mass-spc/amdis/). Peaks were not normalized, with all samples run in a single batch sequence, for which we have found normalization of peak intensities to not be necessary. Deconvoluted spectra were annotated as metabolites using an orthogonal approach that incorporates both retention time (RT) from GC and the fragmentation pattern observed in EI-MS. Peak annotation was based primarily on our own RT-locked spectral library of metabolites (2059 spectra from 1174 unique compounds at the time of analysis; January 2020). Our library is built upon the Fiehn GC/MS Metabolomics RTL Library (a gift from Agilent, their part number G1676-90000; Kind et al. 2009 3. Additional spectra have been gleaned from running pure reagent standards in our lab, from the Golm Metabolome Library10 http://csbdb.mpimp-golm.mpg.de/csbdb/gmd/gmd.html), and from the Wiley 10th-NIST 2014 commercial library (Agilent G1730-64000). Peak alignment and chemometrics of log-base-two-transformed areas of deconvoluted peaks were performed with our own custom macros, written in our lab in Visual Basic (version 6.0) for use in the Excel (Microsoft Office Professional Plus 2019) software environment (both from Microsoft, Redmond, WA) |
| Ion Mode: | NEGATIVE |
