#METABOLOMICS WORKBENCH akane_kanasaki_20210119_224723 DATATRACK_ID:2405 STUDY_ID:ST001668 ANALYSIS_ID:AN002723 PROJECT_ID:PR001071 VERSION 1 CREATED_ON January 28, 2021, 1:16 pm #PROJECT PR:PROJECT_TITLE D-Allulose effects on metabolomics profile in rodents PR:PROJECT_SUMMARY To determine the metabolomics profile after D-allulose intake. PR:INSTITUTE Matsutani Chemical Industry Co., Ltd. PR:LAST_NAME Kanasaki PR:FIRST_NAME Akane PR:ADDRESS 5-3 Kita-Itami, Itami, Hyogo, 664-8508, Japan PR:EMAIL akane-kanasaki@matsutani.co.jp PR:PHONE 81-72-771-2052 #STUDY ST:STUDY_TITLE D-Allulose effects on hepatic metabolomics profile in rodents ST:STUDY_SUMMARY To determine the hepatic metabolomics profile after D-allulose intake. ST:INSTITUTE Matsutani Chemical Industry Co., Ltd. ST:LAST_NAME Kanasaki ST:FIRST_NAME Akane ST:ADDRESS 5-3 Kita-Itami, Itami, Hyogo, 664-8508, Japan ST:EMAIL akane-kanasaki@matsutani.co.jp ST:PHONE 81-72-771-2052 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - C1 Diet:control SUBJECT_SAMPLE_FACTORS - C2 Diet:control SUBJECT_SAMPLE_FACTORS - C3 Diet:control SUBJECT_SAMPLE_FACTORS - C4 Diet:control SUBJECT_SAMPLE_FACTORS - C5 Diet:control SUBJECT_SAMPLE_FACTORS - C6 Diet:control SUBJECT_SAMPLE_FACTORS - P1 Diet:D-Allulose SUBJECT_SAMPLE_FACTORS - P2 Diet:D-Allulose SUBJECT_SAMPLE_FACTORS - P3 Diet:D-Allulose SUBJECT_SAMPLE_FACTORS - P4 Diet:D-Allulose SUBJECT_SAMPLE_FACTORS - P5 Diet:D-Allulose SUBJECT_SAMPLE_FACTORS - P6 Diet:D-Allulose #COLLECTION CO:COLLECTION_SUMMARY The livers were collected and then flash-frozen in liquid N2 CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY Seven-week old male Wistar rats were fed AIN-93G-based diets with/without 3% TR:TREATMENT_SUMMARY D-allulose, ad libitum for 4 weeks. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For CE-TOFMS, The frozen tissue was plunged into 50% acetonitrile/Milli-Q water SP:SAMPLEPREP_SUMMARY containing internal standards. The tissues were homogenized thrice, and then SP:SAMPLEPREP_SUMMARY centrifuged. The upper aqueous layer was centrifugally filtered to remove the SP:SAMPLEPREP_SUMMARY proteins. The filtrate was then centrifugally concentrated and re-suspended in SP:SAMPLEPREP_SUMMARY 50 µL of Milli-Q water for CE-MS analysis. For LC-TOFMS, the frozen tissue was SP:SAMPLEPREP_SUMMARY plunged into 1% formic acid/acetonitrile containing the internal standard SP:SAMPLEPREP_SUMMARY solution. Tissue was homogenized thrice, and the mixture was yet again SP:SAMPLEPREP_SUMMARY homogenized after adding Milli-Q water and then centrifuged. The supernatant was SP:SAMPLEPREP_SUMMARY collected and 500 1% formic acid/acetonitrile and Milli-Q water were added to SP:SAMPLEPREP_SUMMARY the precipitate. Homogenization and centrifugation were performed as described SP:SAMPLEPREP_SUMMARY previously, and the supernatant was mixed with previously collected one. The SP:SAMPLEPREP_SUMMARY mixed supernatant was filtrated to remove the proteins and phospholipids. The SP:SAMPLEPREP_SUMMARY filtrate was then desiccated and dissolved in 200 µL of isopropanol/Milli-Q SP:SAMPLEPREP_SUMMARY water for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1200SL CH:COLUMN_NAME ODS column (2×50 mm, 2 μm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6230 TOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative Area MS_METABOLITE_DATA_START Samples C1 C2 C3 C4 C5 C6 P1 P2 P3 P4 P5 P6 Factors Diet:control Diet:control Diet:control Diet:control Diet:control Diet:control Diet:D-Allulose Diet:D-Allulose Diet:D-Allulose Diet:D-Allulose Diet:D-Allulose Diet:D-Allulose Lauric acid 0.000052 0.000031 0.000036 0.000029 0.000031 0.000031 0.000036 0.000025 0.000024 Tetradecatrienoic acid 0.002724 0.008856 0.013124 0.007704 0.012543 0.008616 0.008202 0.01209 0.011895 0.009533 0.008802 0.008964 Myristic acid 0.000067 0.000095 0.00027 0.000176 0.000423 0.000085 0.000284 0.000665 0.000475 0.000087 0.000755 0.000114 Pentadecanoic acid 0.000031 0.00007 0.000049 0.000116 0.000025 0.000062 0.000153 0.000154 0.000035 0.000203 0.000039 Pentadecylic acid 0.000033 0.000025 0.000051 0.000018 0.000037 0.000056 0.000046 0.000068 243.2_13.0 0.000023 243.2_12.6 0.000035 0.000021 0.000021 0.000029 0.000029 0.000023 243.2_12.8 0.000083 0.000063 0.000081 0.000052 0.000143 0.000048 0.000088 0.000069 Hexadecatrienoic acid 0.000069 0.000064 Palmitoleic acid 0.000097 0.000102 0.00018 0.000088 0.000104 0.000141 0.00015 0.000126 0.000115 0.000122 0.000091 0.000086 Palmitic acid 0.00168 0.00475 0.00706 0.005 0.00987 0.00329 0.00661 0.01461 0.01112 0.00417 0.01522 0.0044 Heptadecatrienoic acid 0.000015 0.000013 0.000008 Heptadecenoic acid 0.000014 0.000019 269.3_14.8 0.000032 0.000107 0.000074 0.000187 0.000025 0.000104 0.00025 0.000183 0.000278 0.000039 269.3_14.9 0.000045 0.000069 0.000303 0.000197 0.000601 0.000074 0.000301 0.000997 0.000759 0.000075 0.001123 0.000099 Octadecatrienoic acid 0.000116 0.000061 0.000093 0.000071 0.000085 0.000105 0.000078 0.000112 0.000076 0.000084 0.000064 0.000087 Linoleic acid 0.000667 0.000428 0.000578 0.00047 0.000588 0.000753 0.000625 0.000711 0.000615 0.000574 0.000457 0.000569 Oleic acid 0.001011 0.00077 0.001072 0.000713 0.000813 0.001173 0.001 0.001155 0.000931 0.000982 0.000765 0.000938 Stearic acid 0.0022 0.0095 0.0149 0.0098 0.0225 0.0058 0.0138 0.0402 0.0287 0.008 0.0436 0.0089 297.2_12.5 0.000066 0.000093 0.000105 0.000089 0.000078 0.00009 0.000121 0.00015 0.00012 0.000087 0.000096 0.000131 297.2_12.7 0.000037 0.00004 0.000053 0.000053 0.00007 0.000034 0.000047 0.000171 0.000083 0.000048 0.000111 0.000058 297.3_15.4 0.000011 0.000015 0.00002 297.3_15.5 0.000041 0.000027 0.000065 0.000054 0.000055 301.2_13.9 0.000015 0.000019 0.000023 0.00002 0.000028 0.000023 0.000028 0.000026 0.000011 0.00004 0.00002 0.000029 301.2_13.7 0.000684 0.000258 0.000331 0.000298 0.000368 0.000405 0.000299 0.000412 0.000331 0.000348 0.000295 0.000438 Arachidonic acid 0.00322 0.00143 0.00176 0.00141 0.00166 0.00224 0.00138 0.00195 0.00121 0.00133 0.00185 0.00251 Eicosatrienoic acid 0.000021 0.000028 0.000029 0.00002 0.000015 0.000026 305.3_14.4 0.000134 0.000064 0.000101 0.000074 0.000071 0.000123 0.000102 0.000076 0.000053 0.000066 0.000072 0.00011 11Z,14Z-Eicosadienoic acid 0.0001 0.000055 0.000048 0.000043 0.000068 0.000085 0.000064 0.000051 0.000049 0.000053 0.000042 0.000071 cis-Gondoic acid 0.000057 0.000032 0.000045 0.000037 0.000043 0.000059 0.000049 0.000063 0.000045 0.000052 0.000039 0.000063 Arachidic acid 0.000017 0.000041 0.000098 0.00006 0.000156 0.000031 0.000098 0.000289 0.000197 0.000041 0.000309 0.000056 327.2_14.0 0.0024 0.00126 0.00139 0.00115 0.00133 0.00193 0.00138 0.00146 0.00115 0.00122 0.00114 0.0019 329.2_14.0 0.000088 0.000045 0.000069 0.000042 0.000078 0.000053 0.000068 0.000055 0.00004 0.000038 0.000073 329.3_14.4 0.000086 0.000063 0.000081 0.000053 0.000038 0.000072 0.000058 0.000048 0.000027 0.000032 0.000032 0.000055 329.3_14.2 0.00031 0.000198 0.000159 0.00018 0.000183 0.00026 0.000254 0.000231 0.000218 0.000189 0.000166 0.000318 Docosatetraenoic acid 0.000228 0.000155 0.000113 0.000136 0.000146 0.000184 0.000177 0.000161 0.000127 0.000141 0.000139 0.000231 Docosatrienoic acid 0.000019 0.000018 0.00001 cis-Erucic acid 0.000016 0.000017 0.000015 0.000011 0.000013 0.000012 0.000025 Behenic acid 0.000019 0.000027 0.000024 0.000024 0.000063 0.000045 0.000016 0.000054 0.000015 Tetracosapentaenoic acid 0.000074 0.000106 0.000036 0.00005 0.00006 0.000123 0.000116 0.000068 0.000125 0.000088 0.000061 0.000096 Tetracosatetraenoic acid 0.000014 0.000028 0.000012 0.00001 0.000025 0.000015 0.000012 0.000019 0.000023 Nervonic acid 0.000026 0.000031 0.00003 0.000021 0.000033 0.00003 0.000033 0.000031 0.000026 0.00003 0.00003 0.000032 Dehydroepiandrosterone sulfate 0.000043 Lignoceric acid 0.000007 0.000012 0.000009 0.000013 0.000016 0.000016 0.000036 0.000014 0.000014 0.000019 0.000013 LPA 14:0 0.000078 0.000183 0.000072 0.000141 0.000076 0.000131 0.000135 0.000155 0.000156 0.000094 0.000095 Hyenic acid 0.00004 0.000018 Cholic acid 0.00002 0.000018 0.000029 0.000026 0.000027 0.000041 0.000028 Glycolithocholic acid 0.000033 0.000019 Estrone 3-glucuronide 0.000022 0.000006 0.000011 0.000008 0.000019 Glycoursodeoxycholic acid 0.000025 0.00003 0.000023 0.000024 0.000052 0.000034 Glycochenodeoxycholic acid 0.000044 0.000027 0.00002 0.00004 0.000037 0.000056 0.000015 0.000082 0.000035 0.000034 0.000178 0.000071 Glycodeoxycholic acid 0.000227 0.000147 0.000099 0.000357 0.000302 0.000272 0.000083 0.000369 0.000094 0.000157 0.00122 0.000459 Glycocholic acid 0.000372 0.000507 0.000457 0.000644 0.000487 0.000746 0.000378 0.002122 0.00082 0.001294 0.004317 0.001395 Cholesterol sulfate 0.00327 0.00424 0.00412 0.00325 0.00263 0.00473 0.00325 0.00316 0.00329 0.0031 0.00318 0.00293 Taurolithocholic acid 0.000735 0.000459 0.000272 0.000538 0.000591 0.000257 0.000253 0.001205 0.000292 0.000296 0.001436 0.001048 Asiatic acid 0.000035 0.00003 0.000041 0.000024 0.000038 0.000028 0.000042 0.000043 0.000052 0.000045 0.000036 0.000049 Tauroursodeoxycholic acid 0.001032 0.000734 0.000957 0.000663 0.000816 0.000753 0.000463 0.001028 0.000623 0.000547 0.000639 0.000548 Taurochenodeoxycholic acid 0.00325 0.00246 0.00331 0.00188 0.00236 0.00263 0.00164 0.00437 0.0035 0.00158 0.00364 0.00259 Taurodeoxycholic acid 0.0078 0.00618 0.00697 0.0064 0.0094 0.0058 0.00479 0.00987 0.00553 0.00673 0.01009 0.00621 509.3_15.2 0.000064 0.000091 0.00008 0.000059 0.000085 0.000054 0.000066 0.000055 0.000068 0.000095 0.000057 509.3_15.6 0.000022 0.000027 0.000019 0.000033 0.000013 0.000023 0.000019 0.00002 0.000026 Taurocholic acid 0.0121 0.021 0.0252 0.0131 0.0165 0.0113 0.0176 0.033 0.0283 0.0255 0.0305 0.0195 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem CID m/z Lauric acid 199.172 Tetradecatrienoic acid 221.159 Myristic acid 11005 227.205 Pentadecanoic acid 13849 241.22 Pentadecylic acid 241.2 243.2_13.0 656737 243.2 243.2_12.6 16064 243.2 243.2_12.8 243.2 Hexadecatrienoic acid 249.2 Palmitoleic acid 445638 253.2 Palmitic acid 985 255.2 Heptadecatrienoic acid 263.2 Heptadecenoic acid 267.2 269.3_14.8 10465 269.3 269.3_14.9 10465 269.3 Octadecatrienoic acid 5280934 277.2 Linoleic acid 5280450 279.2 Oleic acid 445639 281.3 Stearic acid 5281 283.3 297.2_12.5 643684 297.2 297.2_12.7 643684 297.2 297.3_15.4 297.3 297.3_15.5 297.3 301.2_13.9 446284 301.2 301.2_13.7 446284 301.2 Arachidonic acid 444899 303.2 Eicosatrienoic acid 305.3 305.3_14.4 5280581 305.3 11Z,14Z-Eicosadienoic acid 6439848 307.3 cis-Gondoic acid 5282768 309.3 Arachidic acid 10467 311.3 327.2_14.0 445580 327.2 329.2_14.0 329.2 329.3_14.4 329.3 329.3_14.2 329.3 Docosatetraenoic acid 331.3 Docosatrienoic acid 333.3 cis-Erucic acid 5281116 337.3 Behenic acid 8215 339.3 Tetracosapentaenoic acid 357.3 Tetracosatetraenoic acid 359.3 Nervonic acid 5281120 365.3 Dehydroepiandrosterone sulfate 12594 367.2 Lignoceric acid 367.4 LPA 14:0 381.2 Hyenic acid 381.4 Cholic acid 221493 407.3 Glycolithocholic acid 115245 432.3 Estrone 3-glucuronide 115255 445.2 Glycoursodeoxycholic acid 12310288 448.3 Glycochenodeoxycholic acid 12544 448.3 Glycodeoxycholic acid 3035026 448.3 Glycocholic acid 10140 464.3 Cholesterol sulfate 65076 465.3 Taurolithocholic acid 439763 482.3 Asiatic acid 119034 487.3 Tauroursodeoxycholic acid 12443252 498.3 Taurochenodeoxycholic acid 387316 498.3 Taurodeoxycholic acid 92042745 498.3 509.3_15.2 509.3 509.3_15.6 509.3 Taurocholic acid 46783527 514.3 METABOLITES_END #END