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MB Sample ID: SA174215
| Local Sample ID: | Sample_12A_Jeanmaire_LIU_GA6_01_2911 |
| Subject ID: | SU001931 |
| Subject Type: | Plant |
| Subject Species: | Tetrastigma loheri |
| Taxonomy ID: | 1006131 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003005 |
|---|---|
| Analysis type | MS |
| Chromatography type | Reversed phase |
| Chromatography system | Thermo Scientific Ultimate-3000 UHPLC system |
| Column | Agilent Acclaim 120 C18-column (2.1 mm x 100 mm, 5 µm) |
| MS Type | ESI |
| MS instrument type | QTOF |
| MS instrument name | Bruker Daltonics maXis-II UHR-ESI-QqTOF |
| Ion Mode | POSITIVE |
| Units | ion intensity |
MS:
| MS ID: | MS002794 |
| Analysis ID: | AN003005 |
| Instrument Name: | Bruker Daltonics maXis-II UHR-ESI-QqTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Raw data were analyzed by using the online version of XCMS metabolomics software (version 1.10.9; Tautenhahn et al. 2012). To analyze the data in XCMS, we applied a pairwise comparison between infected and non-infected samples with default parameters for Bruker Q-TOF. After XCMS analysis, the difference reports were filtered. The features from XCMS with p-value < 0.05, intensities above 50000, and fold difference of at least 5, were analyzed further in Bruker Compass Data Analysis v4.3 and Metfrag Web (Ruttkies et al. 2016; https://msbi.ipb-halle.de/MetFragBeta/) to identify metabolites of interest. The neutral molecular formula of the precursor ions (desired features) and their MS/MS fragmentation spectra were then obtained in Bruker Compass Data Analysis and given as input in the MS/MS peak list in Metfrag. All other settings were kept at default values. Candidate metabolites were then retrieved with the highest scoring candidates subjected to additional analysis in CFM-ID (Allen et al. 2014; http://cfmid.wishartlab.com/) to confirm Metfrag candidates. Metfrag and CFM-ID are silico fragmentation tools that utilize known compounds from structure databases to calculate fragments that are matched to experimentally obtained spectra (Blaženović et al. 2018). In addition to these automated approaches, we have also performed a manual dereplication approach to verify the metabolites of interest, as described in previous publications (Gödecke et al. 2009; Nikolić et al. 2012; Nikolić et al. 2015; Nikolic et al. 2017). |
| Ion Mode: | POSITIVE |
