These MS-Ready structures, and associated mappings to the full chemical representations, are surfaced via the US EPA's Chemistry Dashboard ( https://comptox.epa.gov/dashboard/ ). This article describes the workflow for the generation and linking of ~700,000 MS-Ready structures (derived from ...
Full size image Figure 4 Representative chromatogram of m/z 522.3451 in a biological sample (A) and PC (18:1) standard (B) at 11.75 min. Characteristic MS/MS spectra of m/z 522.3451 in a biological sample (C) and PC (18:1(9Z)/0:0) standard (D) at 11.75 min. Fragment...
An overview of methodology and research progress on application of serum pharmacochemistry of traditional Chinese medicine [J]. Chin J Exp Tradit Med Form, 2019, 25(3): 173-179. [8] 胡静 . 基于 UPLC-Q-TOF-MS 结合诊断离子与分子网 络策略解析当归补血汤的化学成分 [D]. 太原: 山西大 学,...
Download: Download full-size image Fig. 2. The TIC chromatograms in both ESI modes of GSZD. A presents positive ion. mode, B presents negative ion mode. Table 1. Identified compounds of GSZD by UHPLC-Q-Orbitrap HRMS. NO.RT [min]Molecular FormulaIdentificationMeasured massAccuracy massError...
Screening for a theoretical unlimited number of compounds in a single injection. Simultaneous collection of qualitative and quantitative unbiased data for either targeted or non-targeted analysis. Interrogation of data for the presence of unknown compounds of interest via filte...
Check access to the full text by signing in through your organization. Access through your organization Section snippets Preparation and identification of cocoa butter (CB), cocoa butter equivalent (CBE) Cocoa butter (CB) come from Ivory Coast. CB and CBE were both purchased from the industry...
Separations are often demonstrated using clean solutions, and as a result do not always reflect real world samples which come with many challenges associated with them, either due to the complex matrix components, or where some form of pre-concentration is required to allow for detection of the ...
The compounds in this molecular family were characterized by the loss of some neutral molecules, such as H2O, CH3OH, and C=O. Ferulic acid was annotated as the precursor ion [M+H]+ (19, m/z 195.0653) and also in the form of the adduct [M + H − H2O]+ (18, m/z 177.0546)....
The mass spectra were recorded in the m/z range 100–1000, and the maximum injection time was set to 250 ms. The mass resolving power of the instrument calculated at m/z 200 was 50,000 FWHM (full width at half maximum), and Microscan was set to 2. The ethanol-aqueous extracts of ...
After preliminary full-scan acquisitions (scan range 50 to 750 m/z), the data were collected in selected ion monitoring (SIM) including: 4-PBA ([M-H]−: 163.07645 m/z), NPBA (IS) ([M-H]−: 208.06153 m/z) and thapsigargin (TG) ([M-H]−: 649.32295 m/z), which ...