SE222:/S112/M11
From Metabolonote
Sample Set Information
| ID | SE222 |
|---|---|
| Title | LC-MS based untargeted metabolome analysis of various samples |
| Description | Compounds in various samples were analyzed using liquid chromatography-mass spectrometry (LC-MS). The same analytical conditions are applied to all samples. Therefore, the compound peaks can be compared to each other by the mass values, the retention time of the LC, and the CID mass spectrum. The data were obtained for the construction of the “Thing Metabolome Repository” website (http://metabolites.in/things). |
| Authors | Nozomu Sakurai (National Institute of Genetics, Kazusa DNA Research Institute, email: sakurai (at) kazusa.or.jp) |
| Reference | The Thing Metabolome Repository family (XMRs): comparable untargeted metabolome databases for analyzing sample-specific unknown metabolites. Sakurai N, Yamazaki S, Suda K, Hosoki A, Akimoto N, Takahashi H, Shibata D and Aoki Y, Nucleic Acids Research Database Issue) 51 (D1): D660-D677 (2023), DOI: 10.1093/nar/gkac1058 |
| Comment |
Sample Information
| ID | S112 |
|---|---|
| Title | Saikokeishito (Extract Granules) / 柴胡桂枝湯（エキス顆粒） |
| Organism - Scientific Name | |
| Organism - ID | |
| Compound - ID | |
| Compound - Source | |
| Preparation | The sample was commercially available. |
| Sample Preparation Details ID | SS1 |
| Comment |
Sample Preparation Details Information
| ID | SS1 |
|---|---|
| Title | Homogenated and stored at -80 C |
| Description | After harvesting, the sample was immediately frozen in liquid nitrogen and stored at -80 degree C. The sample was ground to a fine powder under liquid nitrogen using mortar and pestle and stored at -80 degree C until use. |
| Comment_of_details |
Analytical Method Information
| ID | M11 |
|---|---|
| Title | LC-QTOF-MS, ESI, Negative |
| Method Details ID | MS11 |
| Sample Amount | 0.02 mg / 2 ul injection |
| Comment |
Analytical Method Details Information
| ID | MS11 |
|---|---|
| Title | LC-Q-Tof-MS, ESI, Negative |
| Instrument | Nexera X2 (Shimadzu), Compact (Bruker Daltonics) |
| Instrument Type | LC-QTOF-MS |
| Ionization | ESI |
| Ion Mode | Negative |
| Description | Compound extraction and LC-MS measurement were performed as same as described in the ESI positive mode (MS01, http://metabolonote.kazusa.or.jp/SE221:/MS01) except for modifications below: polarity, negative; MS/MS Collision energy. |
| Comment_of_details | [column] InertSustain AQ-C18 (2.1 x 150 mm, 3 micrometer; GL Sciences)
[gradient] Solvent A: water containing 0.1% v/v formic acid; Solvent B: acetonitrile; Gradient 2% B (0 min), 2% B (3 min), 98% B (30 min), 98% B (35 min), 2% B (35.01 min), and 2% B (42 min) [total separation time] 42 min |
