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Sample Set Information

ID SE225
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 (
Authors Nozomu Sakurai (National Institute of Genetics, Kazusa DNA Research Institute, email: sakurai (at)
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

Sample Information

ID S023
Title Shikunshito (Extract Granules) / 四君子湯(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

Sample Preparation Details Information

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.

Analytical Method Information

ID M11
Title LC-QTOF-MS, ESI, Negative
Method Details ID MS11
Sample Amount 0.02 mg / 2 ul injection

Analytical Method Details Information

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, 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

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