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MB Sample ID: SA100224
| Local Sample ID: | 20191227-A+O-Commercial-A2O1-2-2 |
| Subject ID: | SU001448 |
| Subject Type: | Other |
| Subject Species: | Malus domestica;Citrus sinensis |
| Taxonomy ID: | 3750;2711 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002294 |
|---|---|
| Analysis type | MS |
| Chromatography type | Reversed phase |
| Chromatography system | SCIEX ExionLC |
| Column | Agilent Eclipse Plus C18,RRHD (100 x 2.1mm,1.8um) |
| MS Type | ESI |
| MS instrument type | QTOF |
| MS instrument name | ABI Sciex 6600 TripleTOF |
| Ion Mode | POSITIVE |
| Units | Peak area |
MS:
| MS ID: | MS002138 |
| Analysis ID: | AN002294 |
| Instrument Name: | ABI Sciex 6600 TripleTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Mass spectrometric analysis was performed with a Q-TOF MS (TripleTOF 6600, SCIEX, Redwood City, CA, USA) operating in the positive ion mode using a DuoSpray ion source. TOF MS scan and product ion scan for each sample were acquired by two different methods (including the QC samples): IDA-MS and SWATH-MS. The instrument was operated in the high sensitivity mode for product ion scan, and automatically calibrated every 6 sample injections using APCI positive calibration solution delivered via a calibration delivery system (SCIEX, Redwood City, CA, USA). The other experiment parameters for TOF MS scan were set as follows: curtain gas, 25 (arbitrary units); ion source gas 1, 50 (arbitrary units); ion source gas 2, 50 (arbitrary units); temperature, 500 °C; ion spray voltage floating, 5.5 kV; declustering potential, 60 V; collision energy, 10 eV. The IDA (cycle time 545 ms) was composed of a TOF MS scan (accumulation time, 50 ms; CE, 10 eV) and 15 dependent product ion scans (accumulation time, 30 ms each; CE, 35 eV) in the high-sensitivity mode with dynamic background subtraction. The SWATH (cycle time 545 ms) was composed of a TOF MS scan (accumulation time, 50 ms; CE, 10 eV) and a series of product ion scans (accumulation time, 30 ms each; CE, 35 eV) of 15 Q1 windows of 60 Da from m/z 100−1000 in the high-sensitivity mode. Mass ranges of TOF MS was m/z 100-1000 and product ion scans was m/z 50−1000 for both these two methods. QC samples were acquired throughout the run to monitor the instrument stability. The LC−MS data was acquired using Analyst TF 1.7.1 (SCIEX, Redwood City, CA, USA). For the fruit juice metabolomics study evaluation, UHPLC-Q-TOF data of apple juices and orange juices were processed by MarkerView 1.3.1 (SCIEX, Redwood City, CA, USA). The parameters were set as follow: RT tolerance 0.5 min, mass tolerance 10 ppm, minimum RT peak width 6 scans, noise threshold 100. And the list of MS1 features was exported for further analysis using Microsoft Office Excel 2016 (Microsoft Corporation, Redmond, Washington, USA). The extracted MS1 feature with detection rate greater 80% among the five replicate injections of QC sample were defined as detected ones. To compare the MS2 quantity and quality acquired by IDA-MS and SWATH-MS in the fruit juice metabolomics study, the data files were processed by PeakView 2.2 for in-house MS/MS phenol library matching, and the freely available MS-DIAL software Version 3.40 (http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL/) for MassBank of North America (MONA, http://mona.fiehnlab.ucdavis.edu/) library (after filtering based on instrument type) putative annotation. And the annotation level is level 2 (Putatively annotated compounds) according to Metabolomics Standards Initiative standards. MS-DIAL is designed as a universal program for MS data processing that supports any mass spectrometry approach. It is vendor independent and supports data conversion from file formats of many instrument manufacturers. It also supports any data acquisition method, from nominal or accurate mass analysis to data-dependent or data-independent MS/MS. For the fruit juice authenticity study comparison, the UHPLC-Q-TOF data of orange juices, apple juices and orange juices adulterated with different proportions (1%, 2%, 5%, 10%, 15% and 20%) of apple juice acquired by IDA-MS and SWATH-MS were processed by MarkerView Version 1.3.1, and the parameters were set as in the fruit juice metabolomics. The exported MS1 peak list was analyzed by Microsoft Office Excel 2016 to filter the MS1 features whose detection rate were lower than 80% or relative standard deviations of the quality control group were higher than 30%. Then the table was uploaded to Metaboanalyst (https://www.metaboanalyst.ca/), and the missing values were replaced by a small value, none filtering for features was used. After log transformation and auto scaling, principal component analysis (PCA) and hierarchical clustering analysis (HCA), student’s t-test, as well as fold change analysis were conducted. And SIMCA 14.1 (Umetrics, Sweden) was used for the orthogonal projection to latent structures discriminant analysis (OPLS-DA) mode construction. The MS2 spectra of potential markers were exported from MarkerView 1.3.1 to MS-FINDER software (version 3.16) for the potential marker annotation by matching with the in-built databases, such as Massbank, GNPS, HMDB and FooDB. And the MoNA database from Massbank of North American (http://mona.fiehnlab.ucdavis.edu) was downloaded and searched by the MS-FINDER simultaneously. The METLIN database was searched using MassHunter PCDL Version B.07.00 (Agilent, USA). The parameters, MS1 tolerance and MS2 tolerance, were set as 10 ppm and 15 ppm. The standard confirmation of potential markers was conducted by comparing the retention time as well as the MS2 fragments. For the potential marker test and model construction/validation in commercial samples, the peak area table of the potential markers was exported from MultiQuant 3.0.3 (SCIEX, Redwood City, CA, USA), and imported to the Excel tool, DD-SIMCA, for model construction and validation. MarkerView; Excel; Metaboanalyst;SIMCA;MS-FINDER |
| Ion Mode: | POSITIVE |
