GNPS.huzhang UHPLC networking UCSD rhr
Ontology highlight
ABSTRACT:
INSTRUMENT(S): huzhang
ORGANISM(S): Huzhang
SUBMITTER: 
Pieter Dorrestein
PROVIDER: MSV000094680 | GNPS | Sun May 05 18:52:00 BST 2024
REPOSITORIES: GNPS
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Project description:GNPS.huzhang UHPLC networking UCSD rhr5.6.2 1111111111111111111111111111111111111
2024-05-05 | MSV000094682 | GNPS
Project description:huzhang UHPLC networking rhr ing ing ing ing ing ing ing i ng ing ing ing
2024-05-05 | MSV000094679 | GNPS
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2024-04-29 | MSV000094631 | GNPS
Project description:huzhangxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
2024-05-05 | MSV000094676 | GNPS
Project description:huzhang finish successfully111111111111111111111111111111111111111111111111111111
2024-05-05 | MSV000094681 | GNPS
Project description:BackgroundIt is essential to identify the chemical components for the quality control methods establishment of Chinese Classical Formula (CCF). However, CCF are complex mixture of several herbal medicines with huge number of different compounds and they are not equal to the combination of chemical components from each herb due to particular formula ratio and preparation techniques. Therefore, it is time-consuming to identify compounds in a CCF by analyzing the LC-MS/MS data one by one, especially for unknown components.MethodsAn ultra-high pressure liquid chromatography-linear ion trap-orbitrap high resolution mass spectrometry (UHPLC-LTQ-Orbitrap-MS/MS) approach was developed to comprehensively profile and characterize multi-components in CCF with Erdong decoction composed of eight herbal medicines as an example. Then the MS data of Erdong decoction was analyzed by MS/MS-based molecular networking and these compounds with similar structures were connected to each other into a cluster in the network map. Then the unknown compounds connected to known compounds in a cluster of the network map were identified due to their similar structures.ResultsBased on the clusters of the molecular networking, 113 compounds were rapidly tentative identification from Erdong decoction for the first time in the negative mode, which including steroidal saponins, triterpenoid saponins, flavonoid O-glycosides and flavonoid C-glycosides. In addition, 10 alkaloids were tentatively identified in the positive mode from Nelumbinis folium by comparison with literatures.ConclusionMS/MS-based molecular networking technique is very useful for the rapid identification of components in CCF. In Erdong decoction, this method was very suitable for the identification of major steroidal saponins, triterpenoid saponins, and flavonoid C-glycosides.
| S-EPMC8254261 | biostudies-literature
Project description:This study demonstrates how the latest UHPLC (ultra-high-performance liquid chromatography) technology can be combined with high-resolution accurate-mass (HRAM) mass spectrometry (MS) and long columns packed with fully porous particles to improve bottom-up proteomics analysis with nano-flow liquid chromatography mass-spectrometry (nanoLCMS) methods. The increased back pressures from the UHPLC system enabled the use of 75 µm I.D. x 75 cm columns packed with 2 µm particles at a typical 300 nL/min flow rate as well as elevated and reduced flow rates. The constant pressure pump operation at 1500 bar reduced sample loading and column washing/equilibration stages and overall overhead time that maximizes MS utilization time. The versatility of flow rate optimization to balance the sensitivity, throughput with sample loading amount, and capability of using longer gradients contribute to a greater number of peptide and protein identifications for single-shot bottom-up proteomics experiments. The routine proteome profiling and precise quantification of >7,000 proteins with single-shot nanoLC-MS analysis open possibilities for large-scale discovery studies with deep dive into the protein level alterations.
2022-09-12 | PXD035665 | Pride
Project description:Traditional Chinese medicine (TCM) in-hospital preparations are approved for use only in the hospital where they are prepared. They are widely used in China because of their efficacy and affordable price. However, few researchers focused on their quality controls and treatment mechanisms, for which a key consideration is the elucidation of their chemical composition. Runyan mixture (RY) is a typical in-hospital TCM preparation comprising a formula of eight herbal drugs used for adjuvant therapy of upper respiratory tract infections. The chemical constituents of formulated RY have not yet been elucidated. In the present work, RY was analyzed by a ultrahigh-performance liquid chromatography system equipped with high-resolution orbitrap mass spectrometry (MS). The acquired MS data were processed by MZmine and a feature-based molecular networking was constructed to identify the metabolites of RY. 165 compounds including 41 flavonoid O-glycosides, 11 flavonoid C-glycosides, 18 quinic acids, 54 coumaric acids, 11 iridoids, and 30 others were identified. This study demonstrates an efficient method to identify compounds in complex herbal drug mixtures using high-resolution MS and molecular networking tools which will support future research into quality controls and treatment mechanisms of in-hospital TCM preparations.
| S-EPMC9947948 | biostudies-literature
Project description:Ventilago denticulata is an herbal medicine for the treatment of wound infection; therefore this plant may rich in antibacterial agents. UHPLC-ESI-QTOF-MS/MS-Based molecular networking guided isolation and dereplication led to the identification of antibacterial and antifungal agents in V. denticulata. Nine antimicrobial agents in V. denticulata were isolated and characterized; they are divided into four groups including (I) flavonoid glycosides, rhamnazin 3-rhamninoside (7), catharticin or rhamnocitrin 3-rhamninoside (8), xanthorhamnin B or rhamnetin 3-rhamninoside (9), kaempferol 3-rhamninoside (10) and flavovilloside or quercetin 3-rhamninoside (11), (II) benzisochromanquinone, ventilatones B (12) and A (15), (III) a naphthopyrone ventilatone C (16) and (IV) a triterpene lupeol (13). Among the isolated compounds, ventilatone C (16) was a new compound. Moreover, kaempferol, chrysoeriol, isopimpinellin, rhamnetin, luteolin, emodin, rhamnocitrin, ventilagodenin A, rhamnazin and mukurozidiol, were tentatively identified as antimicrobial compounds in extracts of V. denticulata by a dereplication method. MS fragmentation of rhamnose-containing compounds gave an oxonium ion, C6H9O3+ at m/z 129, while that of galactose-containing glycosides provided the fragment ion at m/z 163 of C6H11O5+. These fragment ions may be used to confirm the presence of rhamnose or galactose in mass spectrometry-based analysis of natural glycosides or oligosaccharide attached to biomolecules, that is, glycoproteins.
| S-EPMC7558283 | biostudies-literature
Project description:Total RNA microarray data from Fresh-Frozen Glioblastoma tumor samples. Untreated, newly diagnosed patients.
| S-ECPF-GEOD-60184 | biostudies-other