#METABOLOMICS WORKBENCH sdasari_20150618_9777721_mwtab.txt DATATRACK_ID:328 STUDY_ID:ST000221 ANALYSIS_ID:AN000329 PROJECT_ID:PR000181 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Identification of altered metabolites in normal plasma cells, slow progression PR:PROJECT_TITLE myeloma and fast progression multiple meyloma PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY This experiment is comparing the metabolite profiles between normal plasma PR:PROJECT_SUMMARY and clonal plasma cells from multiple myeloma patients. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Neurology PR:LAST_NAME Gonsalves PR:FIRST_NAME Wilson PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 #STUDY ST:STUDY_TITLE Normal plasma cells,Low proliferation multiple myeloma and High proliferation ST:STUDY_TITLE myeloma cells ST:STUDY_TYPE differential metabolomics ST:STUDY_SUMMARY CD138 sorted bone marrow plasma cell were obtained from a normal patient, a ST:STUDY_SUMMARY myelow with slow proliferation and a multiple myelow with rapid proliferation. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Hematology ST:LAST_NAME Gonsalves ST:FIRST_NAME William ST:ADDRESS - ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE - ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 1 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - BM049394SC004 Cognitive Status:fast MM SUBJECT_SAMPLE_FACTORS - BM049429SC001 Cognitive Status:normal SUBJECT_SAMPLE_FACTORS - BM049411SC003 Cognitive Status:slow MM #COLLECTION CO:COLLECTION_SUMMARY Bone marrow cells were collected after fasting. Collected cells were CD138 CO:COLLECTION_SUMMARY and frozen in -80C until analysis. CO:SAMPLE_TYPE Bone marrow cells CO:COLLECTION_LOCATION Illiac crest #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1) Incubated cell pellets on ice for 15 min 2) Added PBS to cells and vortex SP:SAMPLEPREP_SUMMARY Sonicate for 1 min in ice bath 4) Added MeOH+ACN mixture to cells and vortex SP:SAMPLEPREP_SUMMARY Sonicated for 1 min in ice bath 6) Incubated on ice for 30 min + spin for 20 SP:SAMPLEPREP_SUMMARY at 18K RPM 7) Combined 110 ul from each sample into a pool sample (330 ul SP:SAMPLEPREP_SUMMARY Split pool into two fractions of 150 ul each (hilic & C18) 9) Split remaning SP:SAMPLEPREP_SUMMARY into 150 ul x 2 (hilic & C18) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters CH:CHROMATOGRAPHY_COMMENTS Metabolite separation was achieved using an Acquity UPLC system (Waters, CH:CHROMATOGRAPHY_COMMENTS MA) with both hydrophilic interaction chromatography (HILIC) (ethylene-bridged CH:CHROMATOGRAPHY_COMMENTS 2.1150 mm, 1.7 mm; Waters) and reversed-phase liquid chromatography C18 (RPLC) CH:CHROMATOGRAPHY_COMMENTS silica 2.1150 mm, 1.8 m; Waters). For each column, the run time was 20 min at a CH:CHROMATOGRAPHY_COMMENTS rate of 400 L/min. Reverse-phase chromatography was performed using 99% solvent CH:CHROMATOGRAPHY_COMMENTS (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to 100% solvent B CH:CHROMATOGRAPHY_COMMENTS acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% B; 1 min, 0% B; CH:CHROMATOGRAPHY_COMMENTS min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; and 20 min, 0% B. CH:CHROMATOGRAPHY_COMMENTS hydrophilic interaction chromatography gradient was as follows: 0 min, 100% B; CH:CHROMATOGRAPHY_COMMENTS min, 100% B; 5 min, 90% B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and CH:CHROMATOGRAPHY_COMMENTS min, 100% B. The injection volume of each sample was 5 L and column was CH:CHROMATOGRAPHY_COMMENTS at 50C. #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS HILIC-PESI (+ve ESI) A 6220 ToF-MS (Agilent Technologies) was operated in both MS:MS_COMMENTS and negative electrospray ionization (ESI) modes using a scan range of 50?1,200 MS:MS_COMMENTS The mass accuracy and mass resolution were 5 parts per million (ppm) and 20,000 MS:MS_COMMENTS respectively. The instrument settings were as follows: nebulizer gas MS:MS_COMMENTS 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor MS:MS_COMMENTS 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run MS:MS_COMMENTS 15.0 min. MS:MS_COMMENTS Positive HILEC #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples BM049394SC004 BM049429SC001 BM049411SC003 Factors Cognitive Status:fast MM Cognitive Status:normal Cognitive Status:slow MM 10-alpha-methoxy-9_10-dihydrolysergol 1181.3027 1064.6401 4036.4191 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 2871.3914 798.3937 493.3160 11-Chloro-8E_10E-undecadien-1-ol 130.5816 804.9973 234.5797 (11Z)-eicoseneoylcarnitine 25525.2137 33915.3272 27458.2708 12-amino-dodecanoic acid 2730.1458 4138.7099 11417.0920 1^_2^-Dihydro-1_1^-dimethyl-2^-oxo-4_4^-bipyridinium(1+) 98.7302 103.8364 55.5638 13-HDoHE 632.8130 617.6514 3765.3070 14_15-HxA3-D(11S) 1271.3910 535.2096 360.9632 16:2-Glc-Cholesterol 3538.8331 770.3460 1482.2612 1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 268.9800 87.7102 417.3957 1_9-Nonanedithiol 2266.6234 2140.8326 1488.1919 22:2-Glc-Campesterol 442.4316 2709.2195 681.1576 24_24-difluoro-1alpha_25-dihydroxy-26_27-dimethyl-24a-homovitamin D3 / 24_24-difluoro-1alpha_25-dihydroxy-26_27-dimethyl-24a-homocholecalciferol 519.4331 634.5351 1765.7646 24_25-epoxy-cholesterol(d6) 4257.8601 7438.4029 13772.1866 2_4-Dodecadienoic acid pyrrolidide 185.8198 216.4038 1588.6310 2_6-Diisopropylnaphthalene 472.1689 17046.1834 1850.7481 2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid 51.5981 86.2387 16.6132 35S-Methylokadaic acid 7-hexadecanoate 122.8509 146.9203 4393.7917 3beta-Acetoxy-19alpha-hydroxy-12-ursene 2502.6472 3734.8931 7321.0422 (3R_7R)-1_3_7-Octanetriol 5530.9517 6716.9399 17828.8446 5^-(3^_4^-Dihydroxyphenyl)-gamma-valerolactone sulfate 3166.3786 2316.8303 663.5735 5_7_3^_4^_5^-Pentahydroxy-3_6_8-trimethoxyflavone 746.4371 573.3915 1615.7466 7-Chloro-6-demethylcepharadione B 645.8373 655.0428 186.2181 9_10_12_13-tetrabromo-stearic acid 34342.9894 23998.8491 17387.0955 Acenocoumarol 232.5483 507.0273 877.9724 Albanol B 154.1132 515.6545 877.8928 alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid 17.7254 58.0872 440.4073 Araliacerebroside 32311.0708 7333.3501 7429.1191 Aripiprazole 2979.9961 72.5667 98.2687 Astaxanthin glucoside 6.8469 1.9042 1892.4985 Azorhodine 2G 1083.4031 875.7219 223.1677 Blasticidin S 1002.8085 314.9404 458.3094 C17 Sphinganine 22.5860 2002.1209 221.4752 Candesartan 786.2010 3004.2143 1461.2287 Carbamic acid 58.7894 95.8864 55.6211 cholesta-5_7_8(14)_22E-tetraen-3-one 3019.7240 565.6465 639.2049 Cholestanyl glucoside 1936.6034 3193.4655 3391.9519 Crasseride 2a 7803.0564 6195.8713 1098.3582 Creatinine 10392.1353 35319.1573 9361.1012 Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malonyl)-4-(rhamnosyl)glucoside)] 45.3071 107.9914 353.8833 Deterrol stearate 254.6606 307.7568 797.4711 DG(15:0/0:0/15:0) (d5) 1681.6336 3505.7603 4900.4411 DG(16:0/0:0/16:0) (d5) 873.8889 6571.8382 5499.5832 DG(17:0/0:0/17:0) (d5) 547.4498 598.0393 1788.8730 Didodecyl thiobispropanoate 3587.7885 7324.1045 8724.4407 Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 464.2798 317.2458 84.2391 Emblicanin A 4999.2574 1130.3924 1525.9858 Enilconazole 55.9811 147.9942 641.1976 Erythrohydrobupropion 166.3849 161.6231 481.3591 ETF 174.8111 73.3817 75.8211 Famprofazone 7827.5476 5468.1500 3480.9992 Fentanyl 462.3531 537.2163 2588.2917 Fluorouracil 419.6400 586.5543 323.8812 (-)-Folicanthine 570.8218 655.2606 1758.0394 Fukiic acid 54.6032 113.9711 645.4361 Furano[2^^_3^^:6_7]aurone 225.0134 433.4072 2052.2974 Ganglioside GA2 (d18:1/9Z-18:1) 244.0480 174.8804 2646.4082 Glucoconringiin 1371.8152 88.6879 404.3862 Glucohesperalin 142.7187 392.9255 1441.2014 Glycerol 1-(5-hydroxydodecanoate) 1994.8223 1953.4635 5510.3227 Glycerophosphocholine 77408.2770 10703.6306 4230.4888 Guanosine triphosphate adenosine 7716.6803 1799.8737 2625.6986 Hydralazine acetone hydrazone 16433.4167 5871.2631 7117.9979 Isopropyl apiosylglucoside 2833.3650 2539.4401 1334.5741 L-Olivosyl-oleandolide 335.2431 221.1122 129.9566 N1_N8-Diacetylspermidine 888.7487 762.2223 3370.9179 N-[2-(1H-Indol-3-yl)ethyl]docosanamide 1221.4665 1199.2376 6004.5041 N-Acetyl-L-methionine 16.2537 3547.8452 16.5215 Naphthalene 2719.8321 779.7247 430.4828 N-arachidonoyl taurine 850.9786 329.0923 1365.0262 Nb-Hexacosanoyltryptamine 400.3331 899.1041 5347.0148 Nb-Lignoceroyltryptamine 156.9210 86.9410 1567.2139 Nb-Tricosanoyltryptamine 302.9031 431.3814 977.6779 N-Decanoylglycine 4521.3559 3815.3574 15331.1300 Nefazodone 303.1277 429.8619 920.5060 Netilmicin 2523.3834 2935.9105 5884.1910 N-Methylnicotinium 7174.9967 7444.5532 17239.1311 Notoginsenoside J 38.6164 21.1971 2172.3967 N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate) 661.7743 327.5197 1206.4358 Oleic acid(d2) 120.9184 706.1661 195.1926 Ondansetron 969.2671 1255.5785 3981.7826 Panaxydol linoleate 5708.8866 31987.9814 21275.8915 PA(O-16:0/12:0) 112.0414 39.6334 530.8989 PC(O-14:0/O-14:0) 577.5223 3315.2396 1803.8311 PG(O-20:0/0:0) 351.9092 527.3878 1060.4567 PI(P-16:0/17:2(9Z_12Z)) 10628.0973 777.4423 1440.0287 Polypropylene glycol (m w 1_200-3_000) 7.2302 43.0548 152.1798 Primaquine 473.6036 837.0020 1092.8437 Quercetagetin 7-methyl ether 3-(2^^^-caffeoylglucosyl)-(1->2)-glucuronide 337.2545 955.5706 2889.7285 Quercetin 3-(2^^-caffeoylglucoside)-(1->2)-(6^^-malonylglucoside) 353.1012 636.7913 2781.3479 (S)C(S)S-S-Methylcysteine sulfoxide 51.6169 76.5594 131.2829 Simonin IV 24.4091 37.3892 3148.7939 Sinalexin 20.4993 20.9760 230.0177 SM C16:1 4250.5059 553.7804 426.5869 SM(d18:1/26:0) 2808.3512 6716.8809 9250.0503 SM(d18:2/21:0) 3888.5759 4870.3632 14933.8662 Spermidine 124317.1484 11350.6192 4529.3019 Spermine 2347.3638 1597.4363 181.0278 Sufentanil 513.8893 629.1817 335.5681 Sulfathiazole 8590.0428 7083.9544 4210.3868 Thiazopyr 1540.9985 2448.5697 7269.2615 Thiopental 245.4286 219.7637 128.1406 trans-2-trans-4-Nonadiene 2818.9460 2749.1808 16812.2690 Vignatic acid B 573.7158 643.6326 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305.8022786 394.2083089 253.4737502 0.85_450.1384m/z 102.2544718 1996.102232 6.701538086 4.11_258.2786m/z 1413.080467 2632.051415 659.1029852 0.90_494.1647m/z 29.96879074 2203.200143 1.108451865 2.87_788.4790m/z 65.99920323 9.376099205 0 1.03_790.2425m/z 31.0669037 184.9824124 625.5028874 1.06_473.1054m/z 20.20459555 39.56546669 2023.61179 1.87_299.9794m/z 47.76349494 581.1080927 0 1.04_730.1396m/z 0.934414715 814.7173129 2500.092171 1.48_782.6504m/z 3726.731509 1659.988946 43.77161694 2.75_283.2621m/z 4416.860067 5215.216939 1136.698342 6.07_231.0851m/z 450.0416012 818.0620654 417.9907831 5.68_415.7862m/z 4305.958884 1796.394779 656.0285419 1.14_702.3761m/z 37.69883747 0.267727062 150.2979906 4.18_230.2473m/z 5998.300977 12298.30782 3292.500151 2.80_136.0388n 359424.7544 70173.55762 600.9220248 1.19_376.1761m/z 415.9915061 366.0413196 0 5.70_104.9924m/z 2372.840376 2099.451568 104.1029878 5.67_807.5723m/z 7588.521827 2265.081583 438.8517151 1.08_332.1213m/z 119.0500941 181.3158114 240.8459092 4.19_300.2896m/z 1661.308805 6092.237661 135.0166777 1.12_1591.4347m/z 1005.436151 1411.615063 2596.232406 4.70_202.2162m/z 724.6411592 239.6292908 122.8717142 1.16_360.1929m/z 272.1346641 322.1312832 0.564136282 1.04_671.1475m/z 0.229068344 401.2637752 1157.606565 1.16_367.2371m/z 251.6068882 71.0418112 298.3167796 1.12_283.0319m/z 0 9.252822876 0 5.68_851.5655n 10438.66846 4206.249278 1076.303491 4.00_368.4243m/z 3223.610499 23988.51518 481.3677316 1.08_408.1328m/z 212.6354634 149.3868891 281.5305535 4.50_884.5413n 5587.461561 1771.57046 6.857900979 4.25_372.3455m/z 1682.593039 3705.429902 563.3723118 3.80_577.5184m/z 5476.241856 1190.391965 34.453001 1.25_240.0653m/z 100.0240839 34.93934894 132.5854492 0.97_518.1904m/z 409.9172697 1172.965819 95.07970207 1.05_403.2385m/z 1166.18481 1431.932703 1532.169421 5.67_804.5553m/z 889.801329 657.3542971 61.27566528 4.06_340.1845m/z 330.4013216 272.483944 324.1006331 1.93_656.4003m/z 77.73784186 24.84940427 0.111823658 1.92_700.5594m/z 1054.844089 1141.438645 559.7339204 13.44_187.0363m/z 75.26666673 42.10330962 0 1.72_133.0795m/z 1688.971844 3345.634221 509.6835411 1.68_684.5658m/z 323.3249827 399.8478103 72.92229646 8.50_349.0178m/z 78.69728112 2763.870255 652.8465586 4.14_200.2370m/z 2420.698322 5518.937918 695.3757427 1.18_397.2952m/z 61.87284006 62.03327575 30.77577704 1.15_344.0663m/z 0 1.357900623 0 0.85_367.3318m/z 1090.849753 2857.698581 611.9233533 3.77_603.5331m/z 2175.911652 448.6524727 3.794582126 3.71_964.7138m/z 117.6425559 185.8147332 33.03250661 1.04_489.1390m/z 1.802241477 322.6767159 452.2389576 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 10-alpha-methoxy-9,10-dihydrolysergol 328.2015078 1.60045 Mayo_RI HMDB60995 MAYO_ID 1-(14-methyl-pentadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 625.5190933 4.504416667 Mayo_RI 49703528 MAYO_ID 11-Chloro-8E,10E-undecadien-1-ol 405.2338976 0.845416667 Mayo_RI 85291538 MAYO_ID (11Z)-eicoseneoylcarnitine 924.7941551 1.086033333 Mayo_RI LMFA07070010 MAYO_ID 12-amino-dodecanoic acid 216.1950359 1.359833333 Mayo_RI 7982826 MAYO_ID 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+) 234.1355211 6.694866667 Mayo_RI HMDB35170 MAYO_ID 13-HDoHE 670.555822 1.069433333 Mayo_RI HMDB60043 MAYO_ID 14,15-HxA3-D(11S) 556.3054114 5.085233333 Mayo_RI 123060293 MAYO_ID 16:2-Glc-Cholesterol 815.6432074 6.404466667 Mayo_RI 160780487 MAYO_ID 1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol 1296.090829 1.044533333 Mayo_RI 49703525 MAYO_ID 1,9-Nonanedithiol 234.1348762 6.6202 Mayo_RI HMDB31710 MAYO_ID 22:2-Glc-Campesterol 463.3457606 3.483883333 Mayo_RI 160780567 MAYO_ID 24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-24a-homovitamin D3 / 24,24-difluoro-1alpha,25-dihydroxy-26,27-dimethyl-24a-homocholecalciferol 495.3634487 1.1524 Mayo_RI 14715332 MAYO_ID 24,25-epoxy-cholesterol(d6) 470.3892877 1.094316667 Mayo_RI 74382731 MAYO_ID 2,4-Dodecadienoic acid pyrrolidide 516.4541335 1.210483333 Mayo_RI HMDB38841 MAYO_ID 2,6-Diisopropylnaphthalene 488.3288462 0.953266667 Mayo_RI HMDB59902 MAYO_ID 2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid 670.4697089 1.02795 Mayo_RI 160779810 MAYO_ID 35S-Methylokadaic acid 7-hexadecanoate 551.346248 3.00265 Mayo_RI HMDB30443 MAYO_ID 3beta-Acetoxy-19alpha-hydroxy-12-ursene 548.4072848 1.169 Mayo_RI HMDB36404 MAYO_ID (3R,7R)-1,3,7-Octanetriol 163.1336238 1.227083333 Mayo_RI HMDB33625 MAYO_ID 5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate 352.0451005 5.856866667 Mayo_RI HMDB29191 MAYO_ID 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone 410.1001442 1.110916667 Mayo_RI 85297020 MAYO_ID 7-Chloro-6-demethylcepharadione B 721.0547557 2.554616667 Mayo_RI HMDB39757 MAYO_ID 9,10,12,13-tetrabromo-stearic acid 634.8763611 5.707516667 Mayo_RI 135635976 MAYO_ID Acenocoumarol 748.2127039 1.02795 Mayo_RI HMDB15487 MAYO_ID Albanol B 600.1659412 1.052833333 Mayo_RI HMDB30109 MAYO_ID alpha-D-Galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-D-galacturonic acid 585.0706659 1.102616667 Mayo_RI HMDB39751 MAYO_ID Araliacerebroside 754.5358943 5.682616667 Mayo_RI HMDB33621 MAYO_ID Aripiprazole 448.1551813 4.081266667 Mayo_RI HMDB05042 MAYO_ID Astaxanthin glucoside 776.4737365 1.417916667 Mayo_RI 24701840 MAYO_ID Azorhodine 2G 488.0197976 5.856866667 Mayo_RI HMDB36794 MAYO_ID Blasticidin S 464.2357076 1.1773 Mayo_RI HMDB30452 MAYO_ID C17 Sphinganine 320.3151819 0.845416667 Mayo_RI 4266344 MAYO_ID Candesartan 504.1740939 0.978166667 Mayo_RI HMDB14934 MAYO_ID Carbamic acid 140.0664715 2.828416667 Mayo_RI HMDB03551 MAYO_ID cholesta-5,7,8(14),22E-tetraen-3-one 798.6172339 5.649433333 Mayo_RI 123068898 MAYO_ID Cholestanyl glucoside 568.457695 1.982116667 Mayo_RI 160780481 MAYO_ID Crasseride 2a 745.5568844 4.745033333 Mayo_RI 74380370 MAYO_ID Creatinine 114.0666887 1.021483333 Mayo_RI HMDB00562 MAYO_ID Delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malonyl)-4-(rhamnosyl)glucoside)] 1044.210712 1.01965 Mayo_RI 85292333 MAYO_ID Deterrol stearate 542.39816 1.169 Mayo_RI HMDB34578 MAYO_ID DG(15:0/0:0/15:0) (d5) 584.4721428 1.61705 Mayo_RI 14711162 MAYO_ID DG(16:0/0:0/16:0) (d5) 612.5010243 1.268566667 Mayo_RI 14711163 MAYO_ID DG(17:0/0:0/17:0) (d5) 640.5347234 1.567266667 Mayo_RI 14711164 MAYO_ID Didodecyl thiobispropanoate 556.4413498 1.658533333 Mayo_RI HMDB40172 MAYO_ID Dihydro-2-methoxy-2-methyl-3(2H)-thiophenone 210.0558133 7.200983333 Mayo_RI HMDB40237 MAYO_ID Emblicanin A 783.069228 5.7407 Mayo_RI HMDB30437 MAYO_ID Enilconazole 341.0195882 1.102616667 Mayo_RI HMDB31794 MAYO_ID Erythrohydrobupropion 259.1565402 1.260266667 Mayo_RI HMDB12227 MAYO_ID ETF 242.0612049 1.251966667 Mayo_RI HMDB59596 MAYO_ID Famprofazone 796.5295339 5.7573 Mayo_RI HMDB41891 MAYO_ID Fentanyl 359.209809 2.5961 Mayo_RI HMDB14951 MAYO_ID Fluorouracil 153.0076495 5.798783333 Mayo_RI HMDB14684 MAYO_ID (-)-Folicanthine 766.5308085 2.44675 Mayo_RI HMDB30198 MAYO_ID Fukiic acid 583.0672568 1.110916667 Mayo_RI HMDB29496 MAYO_ID Furano[2'',3'':6,7]aurone 563.0869565 1.077733333 Mayo_RI 74381224 MAYO_ID Ganglioside GA2 (d18:1/9Z-18:1) 557.3528623 4.5542 Mayo_RI HMDB04889 MAYO_ID Glucoconringiin 821.0850019 5.674333333 Mayo_RI HMDB38418 MAYO_ID Glucohesperalin 972.1907611 1.01965 Mayo_RI HMDB38410 MAYO_ID Glycerol 1-(5-hydroxydodecanoate) 291.2153073 1.193883333 Mayo_RI HMDB40168 MAYO_ID Glycerophosphocholine 258.1104519 9.01805 Mayo_RI HMDB00086 MAYO_ID Guanosine triphosphate adenosine 795.0697154 5.674333333 Mayo_RI HMDB01459 MAYO_ID Hydralazine acetone hydrazone 218.1398403 7.1761 Mayo_RI HMDB60606 MAYO_ID Isopropyl apiosylglucoside 372.1868158 1.110916667 Mayo_RI HMDB41513 MAYO_ID L-Olivosyl-oleandolide 558.326143 5.06035 Mayo_RI 74380512 MAYO_ID N1,N8-Diacetylspermidine 231.1934544 1.268566667 Mayo_RI HMDB41947 MAYO_ID N-[2-(1H-Indol-3-yl)ethyl]docosanamide 500.4589701 1.077733333 Mayo_RI HMDB38961 MAYO_ID N-Acetyl-L-methionine 224.0948317 2.770333333 Mayo_RI HMDB11745 MAYO_ID Naphthalene 129.0693247 7.491383333 Mayo_RI HMDB29751 MAYO_ID N-arachidonoyl taurine 864.5264918 4.628883333 Mayo_RI 74380325 MAYO_ID Nb-Hexacosanoyltryptamine 539.4954173 1.069433333 Mayo_RI HMDB40821 MAYO_ID Nb-Lignoceroyltryptamine 528.490803 1.01965 Mayo_RI HMDB40819 MAYO_ID Nb-Tricosanoyltryptamine 538.4739689 1.193883333 Mayo_RI HMDB40818 MAYO_ID N-Decanoylglycine 230.1750977 1.376433333 Mayo_RI HMDB13267 MAYO_ID Nefazodone 508.1853782 1.052833333 Mayo_RI HMDB15280 MAYO_ID Netilmicin 476.3067571 4.297 Mayo_RI HMDB15090 MAYO_ID N-Methylnicotinium 355.2866566 1.1358 Mayo_RI HMDB01009 MAYO_ID Notoginsenoside J 876.5328337 3.508783333 Mayo_RI HMDB31757 MAYO_ID N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate) 658.5293506 1.044533333 Mayo_RI 4266356 MAYO_ID Oleic acid(d2) 302.3024424 4.247216667 Mayo_RI 85291287 MAYO_ID Ondansetron 311.1874345 2.645883333 Mayo_RI HMDB05035 MAYO_ID Panaxydol linoleate 540.4436197 1.202183333 Mayo_RI HMDB41205 MAYO_ID PA(O-16:0/12:0) 1195.822082 1.00305 Mayo_RI 123067143 MAYO_ID PC(O-14:0/O-14:0) 672.5274234 1.492583333 Mayo_RI 14713829 MAYO_ID PG(O-20:0/0:0) 544.3949171 1.1773 Mayo_RI 123065024 MAYO_ID PI(P-16:0/17:2(9Z,12Z)) 846.5517813 5.34245 Mayo_RI 123066086 MAYO_ID Polypropylene glycol (m w 1,200-3,000) 157.0839336 2.72055 Mayo_RI HMDB32478 MAYO_ID Primaquine 260.1745142 1.31835 Mayo_RI HMDB15219 MAYO_ID Quercetagetin 7-methyl ether 3-(2'''-caffeoylglucosyl)-(1->2)-glucuronide 896.1824847 1.01965 Mayo_RI 85296631 MAYO_ID Quercetin 3-(2''-caffeoylglucoside)-(1->2)-(6''-malonylglucoside) 875.1876473 1.02795 Mayo_RI 85295925 MAYO_ID (S)C(S)S-S-Methylcysteine sulfoxide 152.0372926 7.259066667 Mayo_RI HMDB29432 MAYO_ID Simonin IV 661.4131885 4.172533333 Mayo_RI HMDB29977 MAYO_ID Sinalexin 227.0240919 1.094316667 Mayo_RI HMDB32026 MAYO_ID SM C16:1 748.6070842 6.15555 Mayo_RI HMDB29216 MAYO_ID SM(d18:1/26:0) 885.7626737 1.086033333 Mayo_RI HMDB11698 MAYO_ID SM(d18:2/21:0) 812.6617175 1.044533333 Mayo_RI 123068775 MAYO_ID Spermidine 146.165281 0.789166667 Mayo_RI HMDB01257 MAYO_ID Spermine 203.2233008 0.83895 Mayo_RI HMDB01256 MAYO_ID Sufentanil 409.1926096 1.044533333 Mayo_RI HMDB14846 MAYO_ID Sulfathiazole 552.0620089 2.405266667 Mayo_RI HMDB15619 MAYO_ID Thiazopyr 429.0887665 1.061133333 Mayo_RI HMDB37058 MAYO_ID Thiopental 260.1433539 1.500883333 Mayo_RI HMDB14737 MAYO_ID trans-2-trans-4-Nonadiene 355.3348987 1.169 Mayo_RI HMDB32537 MAYO_ID Vignatic acid B 520.3008262 1.1441 Mayo_RI HMDB33617 MAYO_ID 6.64_703.5750m/z 703.5749963 6.636783333 6.65_524.3706m/z 524.3705899 6.645083333 6.66_522.3557m/z 522.355651 6.661683333 6.18_796.6241m/z 796.6240647 6.18045 1.15_135.1169m/z 135.116879 1.1524 5.35_766.5737m/z 766.5737387 5.35075 5.35_820.6161m/z 820.6161243 5.35075 6.12_743.5838n 761.5886915 6.122366667 4.75_716.5232m/z 716.5232272 4.745033333 4.70_700.5278m/z 700.5277972 4.69525 5.96_104.1073m/z 104.107281 5.956433333 1.13_538.5175m/z 538.5174949 1.127516667 5.67_817.5979n 850.5548769 5.674333333 5.65_718.5691m/z 718.569066 5.649433333 5.55_758.5700m/z 758.5699684 5.549866667 5.52_428.3732m/z 428.3731805 5.524983333 6.53_772.6231m/z 772.6230978 6.528916667 5.33_785.5961n 808.5853269 5.32585 5.34_866.6396m/z 866.6396398 5.34245 5.29_790.5753m/z 790.5752967 5.292666667 5.23_858.5999m/z 858.5999272 5.234583333 6.55_746.6053m/z 746.6052995 6.545516667 6.55_788.6160m/z 788.6159546 6.545516667 1.15_297.2432m/z 297.2431994 1.1524 5.29_805.5613n 806.5685885 5.292666667 5.35_792.5894m/z 792.5893994 5.35075 5.27_832.5832m/z 832.5832433 5.267766667 5.51_742.5736m/z 742.5736147 5.508383333 5.61_732.5535m/z 732.5535082 5.60795 7.03_720.5894m/z 720.5893963 7.02675 1.33_636.4043m/z 636.4043479 1.32665 1.31_279.0942m/z 279.094166 1.31005 1.19_343.2709n 376.3043849 1.185583333 5.39_863.6318m/z 863.6317794 5.392233333 5.73_728.5201m/z 728.5200786 5.7324 7.04_720.5935m/z 720.5935192 7.03505 5.43_794.6016m/z 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5.67_804.5553m/z 804.555271 5.674333333 4.06_340.1845m/z 340.1845086 4.064683333 1.93_656.4003m/z 656.4002708 1.932333333 1.92_700.5594m/z 700.5594131 1.915733333 13.44_187.0363m/z 187.0362841 13.44041667 1.72_133.0795m/z 133.0795394 1.7249 1.68_684.5658m/z 684.5658438 1.683416667 8.50_349.0178m/z 349.0177765 8.503633333 4.14_200.2370m/z 200.237042 4.13935 1.18_397.2952m/z 397.2951787 1.1773 1.15_344.0663m/z 344.066333 1.1524 0.85_367.3318m/z 367.3317957 0.845416667 3.77_603.5331m/z 603.5330703 3.774283333 3.71_964.7138m/z 964.7138339 3.7079 1.04_489.1390m/z 489.1389687 1.03625 10-alpha-methoxy-9_10-dihydrolysergol 11-Chloro-8E_10E-undecadien-1-ol 1^_2^-Dihydro-1_1^-dimethyl-2^-oxo-4_4^-bipyridinium(1+) 14_15-HxA3-D(11S) 1_9-Nonanedithiol 24_24-difluoro-1alpha_25-dihydroxy-26_27-dimethyl-24a-homovitamin D3 / 24_24-difluoro-1alpha_25-dihydroxy-26_27-dimethyl-24a-homocholecalciferol 24_25-epoxy-cholesterol(d6) 2_4-Dodecadienoic acid pyrrolidide 2_6-Diisopropylnaphthalene (3R_7R)-1_3_7-Octanetriol 5^-(3^_4^-Dihydroxyphenyl)-gamma-valerolactone sulfate 5_7_3^_4^_5^-Pentahydroxy-3_6_8-trimethoxyflavone 9_10_12_13-tetrabromo-stearic acid cholesta-5_7_8(14)_22E-tetraen-3-one Furano[2^^_3^^:6_7]aurone N1_N8-Diacetylspermidine PI(P-16:0/17:2(9Z_12Z)) Polypropylene glycol (m w 1_200-3_000) Quercetagetin 7-methyl ether 3-(2^^^-caffeoylglucosyl)-(1->2)-glucuronide Quercetin 3-(2^^-caffeoylglucoside)-(1->2)-(6^^-malonylglucoside) METABOLITES_END #END