{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002966","ANALYSIS_ID":"AN004873","VERSION":"1","CREATED_ON":"November 5, 2023, 6:38 pm"},

"PROJECT":{"PROJECT_TITLE":"Widely targeted metabolomics of Corydalis yanhusuo bulbs","PROJECT_TYPE":"MS quantitative analysis","PROJECT_SUMMARY":"Distribution and accumulation patterns of benzylisoquinoline alkaloids in bulbs of different developmental stages and sub organ parts of Corydalis yanhusuo","INSTITUTE":"Chongqing Academy of Chinese Materia Medica, Chongqing, China","LABORATORY":"Department of Traditional Chinese Medicine","LAST_NAME":"Zhao","FIRST_NAME":"Xiao","ADDRESS":"Nanshan stree, Chongqing, Nanan District, 400065, China","EMAIL":"321427953@qq.com","PHONE":"02389029062"},

"STUDY":{"STUDY_TITLE":"Metabolomics reveal the pathway of benzylisoquinoline alkaloids in Corydalis yanhusuo bulbs","STUDY_TYPE":"spatial and temporal distribution","STUDY_SUMMARY":"In general, bulbs of Corydalis yanhusuo can be divided into mother-bulb (MB) and son-bulb (SB) according to different parts. The mother bulbs are formed by the degeneration and re-expansion of their original stem and are used as medicinal material in production. Son bulbs emerge from axillary buds on horizontally elongated rhizomes, of which the larger bulb can also be used as medicine, while the smaller bulb is reserved as a seed stem for seed. In this study, materials of C. yanhusuo bulbs were cultivated in the field, which was proposed and identified by Professor Da-xia Chen. Widely targeted metabolome sequencing of C. yanhusuo bulbs was performed by UPLC-ESI MS/MS system, and its metabolites were successfully identified and annotated in self-built database (the MetWare database). A total of 702 metabolites were identified in all samples, including 216 alkaloids, 120 lipids, 67 amino acids and their derivatives, 59 organic acids, 63 phenolic acids, 19 terpenoids, 28 flavonoids, 4 lignin and coumarins, 43 nucleotides and their derivatives, 1 tannin, 3 quinones and 79 other substances. The numbers of up-accumulated and down-accumulated metabolites in MB-A vs MB-C and SB-A vs SB-C were 135 and 148, 90 and 210, respectively. There were 184 kinds of DAMs between SB-A and MB-A (including 144 down-accumulated and 40 up-accumulated compounds in the MB-A samples) and 127 kinds of DAMs between SB-C and MB-C (including 57 down-accumulated and 40 up-accumulated compounds in the MB-C samples) .","INSTITUTE":"Chongqing Academy of Chinese Materia Medica, Chongqing, China","LABORATORY":"Department of Traditional Chinese Medicine","LAST_NAME":"Zhao","FIRST_NAME":"Xiao","ADDRESS":"Nanshan stree, Chongqing, Nanan District, 400065, China","EMAIL":"321427953@qq.com","PHONE":"02389029062"},

"SUBJECT":{"SUBJECT_TYPE":"Plant","SUBJECT_SPECIES":"Corydalis yanhusuo"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MB-A1",
"Factors":{"Treatment":"mother-bulb expansion period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226382b_N.mzML","RAW_FILE_NAME":"A21226382b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MB-A2",
"Factors":{"Treatment":"mother-bulb expansion period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226383b_N.mzML","RAW_FILE_NAME":"A21226383b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MB-A3",
"Factors":{"Treatment":"mother-bulb expansion period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226384b_N.mzML","RAW_FILE_NAME":"A21226384b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"SB-A1",
"Factors":{"Treatment":"son-bulb expansion period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226388b_N.mzML","RAW_FILE_NAME":"A21226388b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"SB-A2",
"Factors":{"Treatment":"son-bulb expansion period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226389b_N.mzML","RAW_FILE_NAME":"A21226389b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"SB-A3",
"Factors":{"Treatment":"son-bulb expansion period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226390b_N.mzML","RAW_FILE_NAME":"A21226390b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MB-C1",
"Factors":{"Treatment":"mother-bulb maturity period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226394b_N.mzML","RAW_FILE_NAME":"A21226394b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MB-C2",
"Factors":{"Treatment":"mother-bulb maturity period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226395b_N.mzML","RAW_FILE_NAME":"A21226395b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"MB-C3",
"Factors":{"Treatment":"mother-bulb maturity period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226396b_N.mzML","RAW_FILE_NAME":"A21226396b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"SB-C1",
"Factors":{"Treatment":"son-bulb maturity period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226400b_N.mzML","RAW_FILE_NAME":"A21226400b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"SB-C2",
"Factors":{"Treatment":"son-bulb maturity period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226401b_N.mzML","RAW_FILE_NAME":"A21226401b_P.mzML"}
},
{
"Subject ID":"-",
"Sample ID":"SB-C3",
"Factors":{"Treatment":"son-bulb maturity period"},
"Additional sample data":{"Genotype":"Cultivated type","Compounds":"Level 3","RAW_FILE_NAME":"A21226402b_N.mzML","RAW_FILE_NAME":"A21226402b_P.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"In this study, materials of C. yanhusuo bulbs were cultivated in the field, which was proposed and identified by Professor Da-xia Chen. On April 6th (expansion period) and April 26th (maturity period), samples of the mother bulb and son bulb of C. yanhusuo were collected. After washing, the samples were immediately placed into liquid nitrogen for quick freezing and then transferred to an ultralow temperature refrigerator for storage","SAMPLE_TYPE":"Plant"},

"TREATMENT":{"TREATMENT_SUMMARY":"Different suborgan parts and development periods of C. yanhusuo bulb. MB-A: mother-bulb expansion period, SB-A: son-bulb expansion period, MB-C: mother-bulb maturity period, SB-C: son-bulb maturity period."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"After vacuum freeze-drying, the biological sample was crushed at 30 Hz for 1.5 minutes using a mixer (MM 400, Retsch) with zirconia beads. One hundred milligrams of lyophilized powder was accurately weighed, dissolved in 1.2 ml of 70% methanol solution, rotated every 30 minutes for 30 seconds, repeated 6 times, and placed in a refrigerator at 4 °C for 12 h. Finally, after centrifuging the solution at 12 000 rpm for 10 minutes, the extract was filtered (SCAA-104, 0.22 μm pore size; ANPEL, Shanghai, China, http://www.anpel.com.cn/) to perform UPLC‒MS/MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"SHIMADZU Nexera X2","COLUMN_NAME":"Agilent SB-C18 (1.8 µm, 2.1 mm * 100 mm)","SOLVENT_A":"pure water with 0.1% formic acid","SOLVENT_B":"acetonitrile with 0.1% formic acid","FLOW_GRADIENT":"95% A, 5% B. Within 9 min, a linear gradient to 5% A, 95% B was programmed, and a composition of 5% A, 95% B was kept for 1 min. Subsequently, a composition of 95% A, 5.0% B was adjusted within 1.1 min and kept for 2.9 min","FLOW_RATE":"0.35 mL/min","COLUMN_TEMPERATURE":"40°C"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"ABI Sciex API 4000 QTrap","INSTRUMENT_TYPE":"QTRAP","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"LIT and triple quadrupole (QQQ) scans were acquired on a triple quadrupole-linear ion trap mass spectrometer (Q TRAP), AB4500 Q TRAP UPLC/MS/MS System, equipped with an ESI Turbo Ion-Spray interface, operating in positive and negative ion mode and controlled by Analyst 1.6.3 software (AB Sciex). The ESI source operation parameters were as follows: ion source, turbo spray; source temperature 550°C; ion spray voltage (IS) 5500 V (positive ion mode)/-4500 V (negative ion mode); ion source gas I (GSI), gas II(GSII), curtain gas (CUR) were set at 50, 60, and 25.0 psi, respectively; the collision-activated dissociation(CAD) was high. Instrument tuning and mass calibration were performed with 10 and 100 μmol/L polypropylene glycol solutions in QQQ and LIT modes, respectively. QQQ scans were acquired as MRM experiments with collision gas (nitrogen) set to medium. DP and CE for individual MRM transitions was done with further DP and CE optimization. A specific set of MRM transitions were monitored for each period according to the metabolites eluted within this period."},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[{"Metabolite":"1-methylguanidine","MB-A1":"1.96E+04","MB-A2":"1.67E+04","MB-A3":"2.26E+04","SB-A1":"3.62E+04","SB-A2":"3.30E+04","SB-A3":"3.46E+04","MB-C1":"1.06E+04","MB-C2":"1.28E+04","MB-C3":"1.17E+04","SB-C1":"1.47E+04","SB-C2":"1.45E+04","SB-C3":"1.55E+04"},{"Metabolite":"Piperidine","MB-A1":"6.73E+05","MB-A2":"6.83E+05","MB-A3":"6.63E+05","SB-A1":"3.15E+06","SB-A2":"2.18E+06","SB-A3":"2.66E+06","MB-C1":"2.77E+06","MB-C2":"2.17E+06","MB-C3":"2.47E+06","SB-C1":"1.28E+06","SB-C2":"1.69E+06","SB-C3":"1.97E+06"},{"Metabolite":"Putrescine","MB-A1":"2.24E+05","MB-A2":"2.83E+05","MB-A3":"1.64E+05","SB-A1":"9.88E+05","SB-A2":"7.01E+05","SB-A3":"8.44E+05","MB-C1":"1.44E+05","MB-C2":"7.03E+04","MB-C3":"1.07E+05","SB-C1":"6.39E+04","SB-C2":"1.03E+05","SB-C3":"8.58E+04"},{"Metabolite":"Succinic anhydride","MB-A1":"1.77E+05","MB-A2":"1.83E+05","MB-A3":"1.70E+05","SB-A1":"1.13E+05","SB-A2":"1.32E+05","SB-A3":"1.22E+05","MB-C1":"2.03E+04","MB-C2":"4.90E+04","MB-C3":"3.47E+04","SB-C1":"5.79E+04","SB-C2":"9.23E+04","SB-C3":"7.39E+04"},{"Metabolite":"Cadaverine","MB-A1":"1.38E+05","MB-A2":"1.36E+05","MB-A3":"1.40E+05","SB-A1":"4.52E+05","SB-A2":"4.61E+05","SB-A3":"4.57E+05","MB-C1":"1.14E+05","MB-C2":"1.13E+05","MB-C3":"1.14E+05","SB-C1":"7.67E+04","SB-C2":"9.18E+04","SB-C3":"1.08E+05"},{"Metabolite":"γ-Aminobutyric acid","MB-A1":"3.10E+05","MB-A2":"3.46E+05","MB-A3":"2.73E+05","SB-A1":"5.61E+05","SB-A2":"5.69E+05","SB-A3":"5.65E+05","MB-C1":"3.81E+05","MB-C2":"3.94E+05","MB-C3":"3.87E+05","SB-C1":"3.53E+05","SB-C2":"4.54E+05","SB-C3":"3.48E+05"},{"Metabolite":"N,N-Dimethylglycine","MB-A1":"4.00E+05","MB-A2":"4.09E+05","MB-A3":"3.91E+05","SB-A1":"5.24E+05","SB-A2":"5.57E+05","SB-A3":"5.40E+05","MB-C1":"4.78E+05","MB-C2":"4.95E+05","MB-C3":"4.87E+05","SB-C1":"4.94E+05","SB-C2":"5.32E+05","SB-C3":"4.89E+05"},{"Metabolite":"Methyl 3-aminopropanoate","MB-A1":"2.97E+06","MB-A2":"2.95E+06","MB-A3":"3.00E+06","SB-A1":"2.67E+06","SB-A2":"3.31E+06","SB-A3":"2.99E+06","MB-C1":"3.99E+06","MB-C2":"3.00E+06","MB-C3":"3.49E+06","SB-C1":"3.42E+06","SB-C2":"4.08E+06","SB-C3":"4.24E+06"},{"Metabolite":"2-Aminoisobutyric acid","MB-A1":"3.74E+06","MB-A2":"3.70E+06","MB-A3":"3.78E+06","SB-A1":"3.51E+06","SB-A2":"4.45E+06","SB-A3":"3.98E+06","MB-C1":"5.26E+06","MB-C2":"4.02E+06","MB-C3":"4.64E+06","SB-C1":"4.61E+06","SB-C2":"5.11E+06","SB-C3":"5.45E+06"},{"Metabolite":"Choline","MB-A1":"2.87E+07","MB-A2":"2.82E+07","MB-A3":"2.91E+07","SB-A1":"2.71E+07","SB-A2":"3.26E+07","SB-A3":"2.98E+07","MB-C1":"3.54E+07","MB-C2":"2.96E+07","MB-C3":"3.25E+07","SB-C1":"3.36E+07","SB-C2":"3.78E+07","SB-C3":"3.83E+07"},{"Metabolite":"L-Serine","MB-A1":"2.46E+05","MB-A2":"2.41E+05","MB-A3":"2.51E+05","SB-A1":"3.02E+05","SB-A2":"2.68E+05","SB-A3":"2.85E+05","MB-C1":"2.85E+05","MB-C2":"2.50E+05","MB-C3":"2.67E+05","SB-C1":"2.94E+05","SB-C2":"3.27E+05","SB-C3":"2.69E+05"},{"Metabolite":"Diethanolamine","MB-A1":"2.52E+04","MB-A2":"2.25E+04","MB-A3":"2.78E+04","SB-A1":"2.99E+04","SB-A2":"2.67E+04","SB-A3":"2.83E+04","MB-C1":"2.17E+04","MB-C2":"2.61E+04","MB-C3":"2.39E+04","SB-C1":"2.79E+04","SB-C2":"2.91E+04","SB-C3":"2.94E+04"},{"Metabolite":"Pterolactam","MB-A1":"5.42E+06","MB-A2":"5.58E+06","MB-A3":"5.26E+06","SB-A1":"9.39E+06","SB-A2":"7.61E+06","SB-A3":"8.50E+06","MB-C1":"7.26E+06","MB-C2":"6.61E+06","MB-C3":"6.93E+06","SB-C1":"6.97E+06","SB-C2":"7.57E+06","SB-C3":"7.74E+06"},{"Metabolite":"L-Proline","MB-A1":"4.23E+06","MB-A2":"4.70E+06","MB-A3":"3.75E+06","SB-A1":"9.14E+06","SB-A2":"7.50E+06","SB-A3":"8.32E+06","MB-C1":"7.59E+06","MB-C2":"6.17E+06","MB-C3":"6.88E+06","SB-C1":"6.45E+06","SB-C2":"8.02E+06","SB-C3":"7.78E+06"},{"Metabolite":"Betaine","MB-A1":"8.84E+04","MB-A2":"9.32E+04","MB-A3":"8.36E+04","SB-A1":"2.02E+05","SB-A2":"1.54E+05","SB-A3":"1.78E+05","MB-C1":"1.25E+05","MB-C2":"1.18E+05","MB-C3":"1.22E+05","SB-C1":"1.07E+05","SB-C2":"1.54E+05","SB-C3":"1.05E+05"},{"Metabolite":"L-Valine","MB-A1":"1.76E+07","MB-A2":"1.59E+07","MB-A3":"1.93E+07","SB-A1":"5.51E+07","SB-A2":"4.23E+07","SB-A3":"4.87E+07","MB-C1":"3.95E+07","MB-C2":"2.97E+07","MB-C3":"3.46E+07","SB-C1":"1.89E+07","SB-C2":"2.54E+07","SB-C3":"2.65E+07"},{"Metabolite":"L-Threonine","MB-A1":"7.85E+04","MB-A2":"9.52E+04","MB-A3":"6.19E+04","SB-A1":"2.37E+05","SB-A2":"1.98E+05","SB-A3":"2.18E+05","MB-C1":"4.59E+05","MB-C2":"2.86E+05","MB-C3":"3.72E+05","SB-C1":"3.10E+05","SB-C2":"3.46E+05","SB-C3":"3.34E+05"},{"Metabolite":"L-Homoserine","MB-A1":"2.04E+05","MB-A2":"2.45E+05","MB-A3":"1.63E+05","SB-A1":"3.85E+05","SB-A2":"3.01E+05","SB-A3":"3.43E+05","MB-C1":"3.43E+05","MB-C2":"3.69E+05","MB-C3":"3.56E+05","SB-C1":"4.28E+05","SB-C2":"5.89E+05","SB-C3":"3.76E+05"},{"Metabolite":"N-Benzylmethylene isomethylamine","MB-A1":"5.33E+05","MB-A2":"4.04E+05","MB-A3":"6.62E+05","SB-A1":"8.83E+05","SB-A2":"7.83E+05","SB-A3":"8.33E+05","MB-C1":"2.51E+06","MB-C2":"2.18E+06","MB-C3":"2.34E+06","SB-C1":"1.48E+06","SB-C2":"1.77E+06","SB-C3":"2.33E+06"},{"Metabolite":"D-(-)-Threose","MB-A1":"5.08E+05","MB-A2":"4.16E+05","MB-A3":"5.99E+05","SB-A1":"4.19E+05","SB-A2":"6.35E+05","SB-A3":"5.27E+05","MB-C1":"1.31E+05","MB-C2":"7.15E+04","MB-C3":"1.01E+05","SB-C1":"4.07E+04","SB-C2":"4.36E+04","SB-C3":"3.97E+04"},{"Metabolite":"(S)-2-Phenyloxirane","MB-A1":"3.49E+07","MB-A2":"2.62E+07","MB-A3":"4.35E+07","SB-A1":"3.54E+07","SB-A2":"4.42E+07","SB-A3":"3.98E+07","MB-C1":"9.68E+06","MB-C2":"5.44E+06","MB-C3":"7.56E+06","SB-C1":"2.86E+06","SB-C2":"3.35E+06","SB-C3":"3.33E+06"},{"Metabolite":"Benzamide","MB-A1":"2.85E+06","MB-A2":"2.83E+06","MB-A3":"2.87E+06","SB-A1":"8.23E+06","SB-A2":"6.67E+06","SB-A3":"7.45E+06","MB-C1":"3.53E+06","MB-C2":"1.97E+06","MB-C3":"2.75E+06","SB-C1":"2.15E+06","SB-C2":"4.06E+06","SB-C3":"2.38E+06"},{"Metabolite":"Phenethylamine","MB-A1":"8.02E+06","MB-A2":"8.53E+06","MB-A3":"7.52E+06","SB-A1":"2.19E+07","SB-A2":"1.77E+07","SB-A3":"1.98E+07","MB-C1":"9.53E+06","MB-C2":"5.58E+06","MB-C3":"7.55E+06","SB-C1":"6.34E+06","SB-C2":"9.88E+06","SB-C3":"6.46E+06"},{"Metabolite":"Nicotinamide","MB-A1":"1.23E+06","MB-A2":"1.36E+06","MB-A3":"1.10E+06","SB-A1":"1.38E+06","SB-A2":"1.26E+06","SB-A3":"1.32E+06","MB-C1":"4.99E+05","MB-C2":"6.11E+05","MB-C3":"5.55E+05","SB-C1":"6.94E+05","SB-C2":"6.56E+05","SB-C3":"6.28E+05"},{"Metabolite":"2-Phenylethanol","MB-A1":"1.43E+06","MB-A2":"1.45E+06","MB-A3":"1.41E+06","SB-A1":"4.30E+06","SB-A2":"3.34E+06","SB-A3":"3.82E+06","MB-C1":"1.59E+06","MB-C2":"7.39E+05","MB-C3":"1.16E+06","SB-C1":"1.04E+06","SB-C2":"2.03E+06","SB-C3":"1.16E+06"},{"Metabolite":"Nicotinic 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}

}