#METABOLOMICS WORKBENCH tcavallo_20160902_071055 DATATRACK_ID:718 STUDY_ID:ST000467 ANALYSIS_ID:AN000730 PROJECT_ID:PR000359 VERSION 1 CREATED_ON September 12, 2016, 2:18 pm #PROJECT PR:PROJECT_TITLE Metabolomics of Saliva Samples Obtained from Subjects with Diabetes PR:PROJECT_SUMMARY Over 20 millions of people suffer from diabetes and a quarter of them have no PR:PROJECT_SUMMARY knowledge of their diabetic condition. Even though, monitoring blood sugar is PR:PROJECT_SUMMARY commonly used to diagnose and monitor the progression of diabetes, it is not the PR:PROJECT_SUMMARY most reliable tool. Measuring serum hemoglobin A1C is the most reliable tool in PR:PROJECT_SUMMARY diagnosing and monitoring diabetes but requires laboratory support and PR:PROJECT_SUMMARY professional interpretation. In this research, were are investigating the PR:PROJECT_SUMMARY metabolic profile changes associated with well- and poorly-controlled type 1 and PR:PROJECT_SUMMARY 2 diabetes and if there are distinct metabolite compounds that may be associated PR:PROJECT_SUMMARY with glycemic control. PR:INSTITUTE University of North Carolina at Chapel Hill PR:DEPARTMENT Department of Prosthodontics PR:LAST_NAME Bencharit PR:FIRST_NAME Sompop PR:ADDRESS 342 Brauer Hall, Department of Prosthodontics, Chapel Hill, NC 27599-7450 PR:EMAIL Sompop_Bencharit@unc.edu PR:PHONE 919-537-3861 #STUDY ST:STUDY_TITLE Metabolomics of Saliva Samples Obtained from Subjects with Diabetes ST:STUDY_SUMMARY In this research, were are investigating the metabolic profile changes ST:STUDY_SUMMARY associated with well- and poorly-controlled type 1 and 2 diabetes and if there ST:STUDY_SUMMARY are distinct metabolite compounds that may be associated with glycemic control. ST:STUDY_SUMMARY The PI of the study collected whole unstimulated saliva samples were from ST:STUDY_SUMMARY subjects with well- and poorly-controlled type 1 and type 2 diabetes. Subjects ST:STUDY_SUMMARY were selected based on the level of A1C (<7= well-controlled and >7 = poorly ST:STUDY_SUMMARY controlled). Saliva samples were shipped to RTI RCMRC for a broad spectrum ST:STUDY_SUMMARY reverse phase metabolomics analysis. ST:INSTITUTE RTI International ST:DEPARTMENT Discovery-Sciences-Technology (DST) ST:LABORATORY RTI Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 40 #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 - S_110 DM Type:1 | A1C Category:Well Controlled A1C=5.6; Positive Raw Data File Names=POS_S_110 SUBJECT_SAMPLE_FACTORS - S_153 DM Type:2 | A1C Category:Well Controlled A1C=6.1; Positive Raw Data File Names=POS_S_153 SUBJECT_SAMPLE_FACTORS - S_51 DM Type:1 | A1C Category:Well Controlled A1C=6.5; Positive Raw Data File Names=POS_S_51 SUBJECT_SAMPLE_FACTORS - S_126 DM Type:2 | A1C Category:Poorly Controlled A1C=8.8; Positive Raw Data File Names=POS_S_126 SUBJECT_SAMPLE_FACTORS - S_73 DM Type:2 | A1C Category:Well Controlled A1C=6.5; Positive Raw Data File Names=POS_S_73 SUBJECT_SAMPLE_FACTORS - S_94 DM Type:1 | A1C Category:Well Controlled A1C=6.1; Positive Raw Data File Names=POS_S_94 SUBJECT_SAMPLE_FACTORS - S_109 DM Type:1 | A1C Category:Well Controlled A1C=6.4; Positive Raw Data File Names=POS_S_109 SUBJECT_SAMPLE_FACTORS - S_62 DM Type:1 | A1C Category:Well Controlled A1C=6.6; Positive Raw Data File Names=POS_S_62 SUBJECT_SAMPLE_FACTORS - S_65 DM Type:2 | A1C Category:Poorly Controlled A1C=9.7; Positive Raw Data File Names=POS_S_65 SUBJECT_SAMPLE_FACTORS - S_21 DM Type:2 | A1C Category:Poorly Controlled A1C=10.2; Positive Raw Data File Names=POS_S_21 SUBJECT_SAMPLE_FACTORS - S_96 DM Type:2 | A1C Category:Poorly Controlled A1C=8.7; Positive Raw Data File Names=POS_S_96 SUBJECT_SAMPLE_FACTORS - S_93 DM Type:2 | A1C Category:Well Controlled A1C=6; Positive Raw Data File Names=POS_S_93 SUBJECT_SAMPLE_FACTORS - S_9 DM Type:1 | A1C Category:Well Controlled A1C=6.6; Positive Raw Data File Names=POS_S_9 SUBJECT_SAMPLE_FACTORS - S_130 DM Type:2 | A1C Category:Well Controlled A1C=6.4; Positive Raw Data File Names=POS_S_130 SUBJECT_SAMPLE_FACTORS - S_75 DM Type:1 | A1C Category:Poorly Controlled A1C=9.1; Positive Raw Data File Names=POS_S_75 SUBJECT_SAMPLE_FACTORS - S_32 DM Type:2 | A1C Category:Poorly Controlled A1C=8.8; Positive Raw Data File Names=POS_S_32 SUBJECT_SAMPLE_FACTORS - S_76 DM Type:2 | A1C Category:Poorly Controlled A1C=10.1; Positive Raw Data File Names=POS_S_76 SUBJECT_SAMPLE_FACTORS - S_47 DM Type:1 | A1C Category:Poorly Controlled A1C=8.4; Positive Raw Data File Names=POS_S_47 SUBJECT_SAMPLE_FACTORS - S_22 DM Type:1 | A1C Category:Well Controlled A1C=6.7; Positive Raw Data File Names=POS_S_22 SUBJECT_SAMPLE_FACTORS - S_85 DM Type:1 | A1C Category:Poorly Controlled A1C=8.5; Positive Raw Data File Names=POS_S_85 SUBJECT_SAMPLE_FACTORS - S_27 DM Type:2 | A1C Category:Poorly Controlled A1C=10.7; Positive Raw Data File Names=POS_S_27 SUBJECT_SAMPLE_FACTORS - S_95 DM Type:1 | A1C Category:Poorly Controlled A1C=8.4; Positive Raw Data File Names=POS_S_95 SUBJECT_SAMPLE_FACTORS - S_140 DM Type:1 | A1C Category:Poorly Controlled A1C=14; Positive Raw Data File Names=POS_S_140 SUBJECT_SAMPLE_FACTORS - S_106 DM Type:2 | A1C Category:Well Controlled A1C=6; Positive Raw Data File Names=POS_S_106 SUBJECT_SAMPLE_FACTORS - S_54 DM Type:2 | A1C Category:Well Controlled A1C=6.1; Positive Raw Data File Names=POS_S_54 SUBJECT_SAMPLE_FACTORS - S_45 DM Type:2 | A1C Category:Poorly Controlled A1C=8.9; Positive Raw Data File Names=POS_S_45 SUBJECT_SAMPLE_FACTORS - S_107 DM Type:2 | A1C Category:Poorly Controlled A1C=8.5; Positive Raw Data File Names=POS_S_107 SUBJECT_SAMPLE_FACTORS - S_103 DM Type:1 | A1C Category:Poorly Controlled A1C=11.1; Positive Raw Data File Names=POS_S_103 SUBJECT_SAMPLE_FACTORS - S_1 DM Type:1 | A1C Category:Well Controlled A1C=5.6; Positive Raw Data File Names=POS_S_1 SUBJECT_SAMPLE_FACTORS - S_151 DM Type:2 | A1C Category:Poorly Controlled A1C=8.5; Positive Raw Data File Names=POS_S_151 SUBJECT_SAMPLE_FACTORS - S_67 DM Type:1 | A1C Category:Poorly Controlled A1C=14; Positive Raw Data File Names=POS_S_67 SUBJECT_SAMPLE_FACTORS - S_46 DM Type:1 | A1C Category:Well Controlled A1C=6.2; Positive Raw Data File Names=POS_S_46 SUBJECT_SAMPLE_FACTORS - S_137 DM Type:1 | A1C Category:Poorly Controlled A1C=8.3; Positive Raw Data File Names=POS_S_137 SUBJECT_SAMPLE_FACTORS - S_87 DM Type:1 | A1C Category:Poorly Controlled A1C=8.2; Positive Raw Data File Names=POS_S_87 SUBJECT_SAMPLE_FACTORS - S_114 DM Type:2 | A1C Category:Well Controlled A1C=6.8; Positive Raw Data File Names=POS_S_114 SUBJECT_SAMPLE_FACTORS - S_92 DM Type:2 | A1C Category:Well Controlled A1C=5.8; Positive Raw Data File Names=POS_S_92 SUBJECT_SAMPLE_FACTORS - S_133 DM Type:2 | A1C Category:Well Controlled A1C=6.2; Positive Raw Data File Names=POS_S_133 SUBJECT_SAMPLE_FACTORS - S_108 DM Type:2 | A1C Category:Well Controlled A1C=5.9; Positive Raw Data File Names=POS_S_108 SUBJECT_SAMPLE_FACTORS - S_44 DM Type:1 | A1C Category:Well Controlled A1C=6.4; Positive Raw Data File Names=POS_S_44 SUBJECT_SAMPLE_FACTORS - S_5 DM Type:1 | A1C Category:Poorly Controlled A1C=8.9; Positive Raw Data File Names=POS_S_5 SUBJECT_SAMPLE_FACTORS - TP_1 DM Type:- | A1C Category:Total Pool_1 A1C=-; Positive Raw Data File Names=POS_TP_1 SUBJECT_SAMPLE_FACTORS - TP_2 DM Type:- | A1C Category:Total Pool_2 A1C=-; Positive Raw Data File Names=POS_TP_2 SUBJECT_SAMPLE_FACTORS - TP_3 DM Type:- | A1C Category:Total Pool_3 A1C=-; Positive Raw Data File Names=POS_TP_3 SUBJECT_SAMPLE_FACTORS - TP_4 DM Type:- | A1C Category:Total Pool_4 A1C=-; Positive Raw Data File Names=POS_TP4 SUBJECT_SAMPLE_FACTORS - TP_5 DM Type:- | A1C Category:Total Pool_5 A1C=-; Positive Raw Data File Names=POS_TP_5 SUBJECT_SAMPLE_FACTORS - TP_6 DM Type:- | A1C Category:Total Pool_6 A1C=-; Positive Raw Data File Names=POS_TP_6 SUBJECT_SAMPLE_FACTORS - TP_7 DM Type:- | A1C Category:Total Pool_7 A1C=-; Positive Raw Data File Names=POS_TP_7 SUBJECT_SAMPLE_FACTORS - TP_8 DM Type:- | A1C Category:Total Pool_8 A1C=-; Positive Raw Data File Names=POS_TP_8 SUBJECT_SAMPLE_FACTORS - TP_9 DM Type:- | A1C Category:Total Pool_9 A1C=-; Positive Raw Data File Names=POS_TP_9 SUBJECT_SAMPLE_FACTORS - TP_10 DM Type:- | A1C Category:Total Pool_10 A1C=-; Positive Raw Data File Names=POS_TP_10 #COLLECTION CO:COLLECTION_SUMMARY Saliva samples were collected via standard operating procedures. #TREATMENT TR:TREATMENT_SUMMARY Saliva samples are from subjects with Type I and II diabetes. No treatment was TR:TREATMENT_SUMMARY given. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Study Samples and Whole Study Pooled QC Aliquots Preparation: Thawed aqueous SP:SAMPLEPREP_SUMMARY saliva samples on ice. Samples were then vortexed and centrifuged at room SP:SAMPLEPREP_SUMMARY temperature and at 16,000 rcf for four minutes. A 100 µL aliquot of each SP:SAMPLEPREP_SUMMARY experimental sample was transferred to a labeled 2.0 mL Lo-Bind Eppendorf tube SP:SAMPLEPREP_SUMMARY to make the study sample aliquots. Whole study pooled QC samples were created by SP:SAMPLEPREP_SUMMARY combining 100 µL aliquot from each of the study samples into a 2 mL Lo-Bind SP:SAMPLEPREP_SUMMARY eppendorf tube. This QC pooled sample was then vortexed for 30 seconds. Then, SP:SAMPLEPREP_SUMMARY ten whole study pooled QC samples of 100 µL each were created. Sample SP:SAMPLEPREP_SUMMARY Extraction To all samples (study and whole study pooled QC), 500 µL of Protein SP:SAMPLEPREP_SUMMARY Precipitation Buffer with internal standard (0.0125 mg/mL of Tryptophan-d5 in SP:SAMPLEPREP_SUMMARY methanol) was added to each tube and vortexed for 4 min at room temperature and SP:SAMPLEPREP_SUMMARY at 5,000 rpm. The samples were then centrifuged at room temperature and at SP:SAMPLEPREP_SUMMARY 16,000 rcf for 4 min. A 450 µL aliquot of the supernatant from each sample was SP:SAMPLEPREP_SUMMARY transferred into pre-labeled 2.0 mL LoBind eppendorf tube and stored at -80 °C SP:SAMPLEPREP_SUMMARY for one hour followed by a drying step on a lyophilizer. The residue was SP:SAMPLEPREP_SUMMARY reconstituted in 100 µL of reconstitution buffer (95:5 Water:Methanol, v/v) and SP:SAMPLEPREP_SUMMARY mixed on a multiple tube vortexer for 10 min at 5,000 rpm. Then, the samples SP:SAMPLEPREP_SUMMARY were centrifuged at room temperature for 4 min at 16,000 rcf, and the SP:SAMPLEPREP_SUMMARY supernatants were transferred to autosampler vials for data acquisition. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples TP_1 TP_2 TP_3 TP_5 TP_6 TP_7 TP_8 TP_9 TP_10 TP_4 S_5 S_47 S_67 S_75 S_85 S_87 S_95 S_103 S_137 S_140 S_1 S_9 S_22 S_44 S_46 S_51 S_62 S_94 S_109 S_110 S_21 S_27 S_32 S_45 S_65 S_76 S_96 S_107 S_126 S_151 S_54 S_73 S_92 S_93 S_106 S_108 S_114 S_130 S_133 S_153 Factors DM Type:- | A1C Category:Total Pool_1 DM Type:- | A1C Category:Total Pool_2 DM Type:- | A1C Category:Total Pool_3 DM Type:- | A1C Category:Total Pool_5 DM Type:- | A1C Category:Total Pool_6 DM Type:- | A1C Category:Total Pool_7 DM Type:- | A1C Category:Total Pool_8 DM Type:- | A1C Category:Total Pool_9 DM Type:- | A1C Category:Total Pool_10 DM Type:- | A1C Category:Total Pool_4 DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Poorly Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:1 | A1C Category:Well Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Poorly Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled DM Type:2 | A1C Category:Well Controlled 13.37_281.2676n 1452.658172 1624.243776 1728.01636 1298.188053 832.4522746 1402.572294 1209.047716 1040.914578 487.0528766 1157.787522 1759.251869 725.4481947 144.4684496 490.8749843 18595.23316 1145.478069 1586.438621 1152.463428 466.2841871 344.4605923 731.5317272 823.2231687 264.1076136 4014.510746 184.2085682 1616.952084 776.4643807 2093.34225 949.0831888 14313.07034 1750.948462 2953.688917 2181.835405 782.96804 7466.604642 8309.100117 614.7042541 604.4539995 1045.749011 9378.066235 650.0488261 595.5538909 424.0883378 4160.045669 616.4290352 868.6484147 879.8260162 9137.908082 188162.3017 20494.49463 7.51_581.7227m/z 199.8163241 132.3821926 143.442529 210.4735492 96.48237527 110.2335032 154.2220871 156.1146485 80.4351837 120.9766456 185.7431333 212.911602 87.4377163 89.88055233 65.27552219 184.8184583 256.616335 0.190699238 190.600182 112.1215059 216.921646 63.73320609 59.41663648 160.5762918 46.52177621 303.2811587 45.777692 175.7241567 62.44283886 69.26432394 220.5415874 308.9031255 107.4218929 12.23630119 194.4334556 442.7762362 113.4069105 82.47902841 299.280809 332.3802604 30.0855286 72.09082531 476.3675855 135.9169733 49.28489653 87.54850428 96.76486457 215.8059185 147.0183464 240.0412034 13.14_359.3509n 1776.231363 1786.730921 1892.206582 1455.445191 1137.318882 1488.606155 1324.998351 1175.669398 482.9260339 1195.43307 1516.045744 613.0576031 177.9725199 703.7149376 2471.002308 1769.78734 933.1722752 1758.349726 795.624219 264.5059926 741.37989 1101.913829 272.6506751 2866.124123 153.1812811 1643.188538 1052.958821 1465.770949 2982.530408 3992.905982 2147.560478 1594.605606 1803.956056 742.68696 3498.924875 2320.276182 1420.687309 1134.438545 1533.062586 2069.673196 1269.875464 377.8862225 659.1442363 2160.221259 536.5780391 1627.524933 1342.651131 3463.376483 8078.574516 3599.185256 15.80_109.0999m/z 102.4331923 129.9628917 111.1226704 93.18125318 58.22534753 93.24901099 78.02093307 75.12062906 39.69028643 77.56210886 96.95002444 59.53076791 14.13268252 45.78597663 132.0006209 103.0138001 77.60206507 139.3445629 84.28465296 26.99869353 89.45146626 95.76159283 36.91564466 101.5714457 2.614925417 129.7460285 65.23461299 85.35108073 171.5914187 175.3917682 140.1960355 97.40634821 67.93960646 64.40362082 158.7870154 121.3780862 99.67963417 79.75035266 114.5533152 104.3415846 90.56116497 152.1179807 52.53456906 118.6123242 30.56728882 84.73489186 90.60367993 128.6825264 141.9605117 214.7143056 4.85_796.2360n 1053.091146 1639.262039 1680.824516 1423.268857 1899.172635 1842.874779 1705.910181 1924.143287 460.9345209 1788.849707 2475.83826 9.045834145 2.721703606 1828.032273 116.8683223 11.16035231 14.70365326 10134.53841 8.351313856 3961.18576 7.77508009 9615.149009 19106.67911 16.10418995 4676.819688 8.039229469 5985.91548 1015.941846 382.7719516 40.49827901 0.996956359 17.74347868 491.4456531 4102.889378 126.1864383 117.9261884 103.8814044 1127.793484 26.34687271 527.8352258 5727.439434 4659.78215 9.205787918 84.77858237 610.5151848 88.65804424 465.543769 49.02051496 51.20862899 23.0367158 14.62_454.3879m/z 49.16383299 57.90759116 65.43931151 53.29079141 28.01240717 51.62566172 48.9924109 42.05450192 18.32421112 55.03989445 42.92986185 29.38875553 1.853345208 16.51558953 413.3773964 166.977068 31.79122119 29.89887279 20.14059769 26.00322614 25.00332276 28.72877117 12.84487981 211.0526844 9.101699029 42.201716 30.26558386 85.49793854 52.58049362 272.091374 67.80077319 52.96659957 111.0579637 32.00592082 98.39339166 124.8767456 31.72834935 26.4911902 26.85237199 137.9138898 28.79991391 15.82781978 18.36313484 58.77781034 34.93331509 91.24750668 48.21923847 307.8941176 23569.03337 134.4374369 12.11_161.0959m/z 403.3090197 349.8530093 328.1104896 316.0273451 298.2436101 281.0785454 210.4204874 228.6027553 103.0512226 337.004979 397.4514092 290.5113328 81.03212836 180.5602024 413.6216933 268.247249 467.1874622 424.7220289 175.0236866 250.0595249 308.3683112 319.8099891 289.8807832 473.9450251 65.70969534 599.1949971 199.956139 116.4999851 357.4211081 569.1138387 495.8562871 378.22045 217.8138898 431.27367 607.9287786 321.7589241 397.3154102 362.0416011 483.2115601 272.6663459 411.8589488 78.12653836 253.9620693 469.4837268 507.9152652 252.8970312 254.0853191 467.8171177 246.1032929 811.7211601 12.21_172.1657m/z 117.1756467 251.4573957 181.6332714 109.9551762 120.5377266 138.0655026 107.4917041 161.4328639 183.8988076 128.9903787 306.780483 132.8300431 157.6960468 76.03737337 304.0321613 150.3126302 160.4311764 202.1574538 161.4108275 124.8329841 114.069489 111.7218799 120.2575495 292.8307542 114.9791268 133.2020225 93.06833752 88.24690621 276.5550232 229.8025565 261.0023633 253.2129492 122.0255749 284.9515774 135.2507406 211.2068902 175.4244783 266.4620141 70.04648525 109.8705064 196.4227973 156.8423289 203.7879152 203.3989319 320.2153282 163.6637906 139.2933972 380.3963953 219.9258117 174.2308234 14.42_385.3698m/z 22.93896312 57.39113791 58.46295579 51.49139208 63.85060741 80.62447388 53.43705053 53.33866155 33.21059615 62.7668394 88.14487305 55.19474964 1.24045283 34.72755265 110.1992385 62.00498207 107.6464278 74.78343752 57.17504259 38.60741066 67.03691777 53.71467623 26.23200746 83.22029872 31.78575662 6.604826839 34.00590559 29.53559903 115.7527539 49.28806829 62.40396566 93.09277399 43.24410931 61.64286639 165.5268869 75.50975971 67.93749747 79.14688123 11.53821335 73.51364774 67.39360907 37.910695 41.3826965 59.06455663 111.2730159 50.59396957 54.07539571 112.5390517 1379.943875 25.6584436 4.67_699.1491n 7352.995973 7032.394473 6735.657299 6798.227945 6659.674908 6578.777129 6666.336136 6538.547746 1008.517231 6974.156443 4139.064452 68.22239309 25.95991098 12409.34727 1356.25436 183.7771267 11.10673504 13376.03356 6.219755214 16106.26688 1024.259519 10352.99819 16316.6803 29.0401843 15862.50838 17.46899751 21911.05357 19606.99045 2841.973148 9178.081611 1532.32833 74.98453309 8628.581747 5755.495363 8164.821255 74.81225414 2547.807704 8822.81028 151.2753624 6099.850379 25712.29342 3434.098749 54.36192297 132.8941641 4512.447862 9362.339825 2541.23176 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2446.839927 1868.303651 3502.994512 19592.90106 5174.058154 11.14_892.6000m/z 2508.214483 4423.031725 2700.291475 3441.32172 3562.698655 3031.635274 2523.315389 3199.812984 1768.557369 3393.188002 2284.936995 1287.551562 451.5562598 1993.84891 3003.514039 1714.747726 3493.584593 2907.847636 2275.005633 4003.582731 3008.618663 2834.862735 1077.487239 3019.551186 149.0526989 1.520356519 1814.72735 816.4921827 2927.216195 1683.099996 3666.251259 179.5234672 1908.814667 863.641099 4245.466437 2526.777148 4587.713069 4997.941546 4076.69911 2723.853662 3514.820029 5427.283192 816.7577893 2000.007128 322.407849 1869.540653 2748.578283 7314.592407 210.3331527 1440.776836 10.51_441.1592m/z 237.9036895 275.653274 183.1921548 173.9687499 171.9612732 172.7970183 148.1057672 167.7821657 119.9672692 181.2126652 32.98131358 39.77009337 13.95701933 20.75239306 40.59265014 27.26792196 427.9476508 262.3947503 400.5084538 109.6456405 20.19753611 22.40951015 558.3441327 40.45167655 13.49273368 46.9724654 9.677392236 70.30830197 197.9938312 714.7632202 33.89455652 38.20351763 7.86838141 23.074354 13.55864064 52.31808739 223.9276965 484.8199224 250.2134589 206.4869098 0.467217012 46.88676622 296.7553558 702.0565018 777.2200373 299.6892706 91.09722652 321.9651469 211.8857682 423.6789306 4.41_158.0810m/z 59.65166459 59.36942746 35.69960746 62.77660994 42.68973533 66.15023168 65.21848086 66.6275561 41.27467844 38.49067049 40.9707403 33.09271377 344.9092306 19.39314138 25.60268059 36.33982182 17.74682886 34.26064411 28.39357913 14.27452347 11.04264181 7.601956418 18.46533164 31.66616702 15.2073537 21.24899768 10.17296961 242.0945903 11.77808847 10.49050457 17.2177544 140.2304373 23.95369725 33.36942045 18.73056823 62.88382825 13.86771532 14.8964303 38.99920355 369.9585401 20.05115545 15.67437962 54.32634472 55.43277041 129.2101421 56.29464313 67.4611077 16.77639641 25.78115268 38.9722204 15.01_518.3150m/z 3743.6132 3839.268018 2953.243218 2829.712679 2710.182611 2749.454998 2100.852508 2190.846376 1763.641906 2941.011112 4093.191658 2861.308324 1222.128958 1385.243762 6893.102773 2420.806393 3977.932719 4542.064487 2416.875414 2060.245099 2589.607319 2427.98519 4092.969238 3149.533903 2663.953807 6019.549911 1712.885989 2027.762653 4566.48888 6507.334458 4096.13313 3651.129067 3283.379481 4178.237565 7481.000186 3625.929819 2579.357115 2840.426287 3944.04952 4223.831544 3232.834046 1992.508497 2142.943798 7260.32806 5465.21743 2703.617287 2397.619989 4896.173824 30182.53093 9140.909887 10.57_1003.7503n 4310.451776 5183.455464 7604.624933 8174.921444 8071.959244 8592.779007 5545.542128 7557.009187 9428.200838 8637.78992 3633.879311 135.8252898 4028.39469 4769.369801 2491.442249 10005.79025 4381.365852 7107.985246 3948.289586 7151.286108 5611.400447 7363.456802 3316.725886 11308.56299 9578.923075 2127.373865 6328.719603 1606.484494 9291.237848 4634.504958 10631.40848 1494.589577 8371.805315 6260.159283 9306.424408 2746.296207 22223.19751 8274.54033 727.5796937 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17582.66337 38527.14449 66665.93361 1271.770888 27663.95883 7083.818124 46011.77057 9146.672371 23664.48604 23366.25591 8034.306303 1041.286711 30829.54186 10475.78522 18159.47152 29.45345674 31362.82797 14272.36941 1.407073541 6501.268045 20152.93703 1228.210339 646.2702474 68643.21221 15655.08412 8271.689736 19549.55437 11639.43973 2077.039617 2552.802947 10.91_918.7899n 44288.58973 51650.27709 30214.85318 34049.90396 33551.50094 32016.26315 24557.20087 28053.5347 30603.50687 30192.60466 19782.62325 22946.68982 20133.28842 26080.95693 28615.1991 49093.91176 82235.87048 38690.15516 32780.1934 42489.31462 39192.19046 18920.16078 20858.46689 67073.78403 18862.18556 57926.5635 29775.01084 8912.281964 34454.52719 30379.71124 49252.36853 18371.16779 47938.30531 14267.70454 22677.02548 11848.94381 34770.42969 48313.30268 41706.31842 32651.53584 17166.90556 107521.466 11175.6427 32502.64819 33227.30672 28682.88636 38100.00723 76524.97915 14462.30833 21663.00022 11.91_289.2911m/z 381.8110384 365.4543851 315.3851975 268.7785829 301.0038986 293.2468997 216.2657431 359.8585379 175.212665 232.3811549 341.4720405 191.4617238 50.85673873 256.3356203 306.3690297 268.6851476 289.7522977 448.7226378 309.2264279 168.6367264 179.8747236 133.0737588 158.7037646 392.3787373 70.6423186 502.103289 165.8051706 241.7441163 643.5893868 463.4270874 669.2237434 242.0390457 160.3233127 359.282081 538.5104166 231.5918318 300.6415463 188.3788939 458.7032571 340.8088435 217.7288946 108.3634553 201.2864209 351.3100882 835.4602718 193.4439289 263.8721188 489.4177499 818.6327671 701.8781621 4.54_247.0133n 683.8685175 697.0186209 559.8948728 524.9413909 509.1456951 517.6481805 410.1611002 385.1743644 313.6067023 514.4581642 365.8292012 271.1396338 299.3746829 30.74941563 1039.003679 275.7848772 414.3993691 259.0820443 1161.508357 260.9417659 252.5661926 127.73636 1586.687881 742.7824166 1108.181067 28.2085217 26.27702121 15.07253785 2590.011319 84.50821006 168.0444308 468.1713115 9.008391757 12.05512003 766.5886078 242.9811068 81.56780566 243.1200321 661.6998258 156.5170194 453.0143984 33.7294555 221.0860666 834.2274723 559.7236097 134.8837372 858.4939883 797.8587414 216.6584692 659.2348658 6.06_947.4586m/z 3750.154101 3432.889969 3380.875825 3893.930608 3479.944927 3407.876534 3984.643453 3897.343321 6359.599606 3413.161962 4765.968947 591.6842132 815.5940233 2222.456381 4395.973587 1162.926729 962.6297898 4369.867085 3391.124182 5314.781065 4025.658654 8681.031718 7649.370831 652.1234737 5247.51927 917.7413731 4922.935923 3523.934919 3711.113417 5901.011486 1889.516459 211.651503 4440.608221 8469.086238 3339.112314 129.0144688 2623.257379 4126.269983 516.738751 548.2796849 5835.002061 5031.753985 823.7284378 2115.424037 441.0726349 1554.3887 3654.049677 710.1922355 2672.907899 1921.028614 6.76_151.0220m/z 258.6040717 278.813982 190.0504529 167.1546225 150.767666 154.3447297 165.8009739 171.4798855 157.2851284 208.8067036 69.66309683 107.2633698 127.0917534 1074.09626 202.6732734 75.67869158 190.8535104 113.3069801 234.8016343 59.38742778 76.86080714 55.54135028 76.59850912 147.9703166 90.10854613 226.1028256 18.31045795 39.72043651 221.1961944 184.7958843 175.9093628 152.7322014 27.16163163 115.7370759 151.5085916 141.8644633 124.7676377 59.76724918 208.866111 658.3658792 27.95745494 288.1568117 89.92920593 210.6650442 429.7533821 55.96106146 208.1264909 144.8550696 86.78303661 343.8617576 7.45_301.0857m/z 11.60232397 19.30530644 28.53690012 17.11801618 25.3476338 23.88633816 26.38469011 20.00573766 20.57347245 25.46671719 26.35961073 9.003489927 147.3708184 1.281000019 28.06451606 40.15301555 13.57178463 29.92089932 47.11335785 4.697116642 13.98083692 6.691846722 15.92720897 40.07815524 29.91399042 9.131058041 5.101004837 9.369807856 30.95319299 16.67950888 37.40558662 24.27862102 9.161424574 17.6166099 30.36679993 38.44857731 7.64502913 27.4284296 9.076794866 46.31672566 12.93846145 18.24675067 10.88625768 63.57645339 61.57165558 8.434266826 30.75128658 24.86493603 10.90113469 29.78420781 15.27_384.1963m/z 1163.505754 1470.872268 1105.404745 1114.142855 1525.773069 1343.672788 1636.127619 784.6736973 1752.321666 1060.148055 607.8941078 2830.784385 751.9827955 321.44992 946.4654508 467.3715551 723.8090926 608.4739534 552.5185833 350.2403615 472.7380723 415.9277654 426.1352365 671.6065915 460.0082455 517.8050671 251.5021531 11032.18647 1440.038968 1743.173924 581.2449152 724.5602174 467.3419897 1164.206806 690.4230248 599.005802 2107.503717 547.3896627 517.9390704 630.3310635 742.5903354 872.6135366 373.4960233 610.378385 799.7875687 337.3214935 412.3624416 1073.270466 2299.763855 1666.971347 2.84_480.2378m/z 4109.892757 4117.441259 4642.950286 4465.502558 4820.518267 4811.747415 4697.698162 4327.774332 7962.809881 4798.687418 3689.126777 1929.04789 7085.687697 2563.882517 4226.835731 2499.346557 1950.008686 3818.950758 2491.570129 11608.42246 3423.602647 4282.580486 3213.987002 2897.986435 3782.423065 1414.335417 8827.040693 10577.56683 5935.547198 4260.304567 3619.953443 2091.24382 4087.446813 4166.77188 3842.38821 1994.21052 4156.89927 6701.136139 1878.598434 1641.622998 7869.905243 11249.13589 2647.844991 2506.440956 4115.068662 3247.117927 9689.89014 3819.05698 2172.118991 1533.400343 3.94_742.6923m/z 267.0051459 269.8998885 250.4688977 283.4722725 267.765062 247.6223255 255.1977552 306.2838708 93.37859508 284.4508566 679.0005624 126.7610741 362.9384027 188.7109282 19.79167274 225.006219 27.70204479 424.0256975 22.14777394 333.7557416 39.19686718 1003.874237 554.264929 135.5281637 556.8376473 10.35079956 411.874109 928.9180931 201.677211 186.4518145 262.3968884 27.92457058 66.42192841 572.1468537 194.8562373 475.6801686 43.77359375 974.9623898 104.0307548 95.85274892 595.0205033 772.8702463 201.9407777 68.56776507 243.6570583 264.9704098 122.9159428 59.12190541 23.73986803 781.953362 6.13_716.0898m/z 1138.249117 997.8850395 1213.957859 1230.900542 1235.287893 1348.016858 1296.356659 1224.892962 2115.344182 1268.286424 1515.136344 432.5567492 515.2682212 544.3145998 2105.561768 282.6697293 625.6318076 1027.311749 1286.803017 2041.498242 1535.09348 4206.18212 3576.868004 304.6156825 1829.168111 492.1919799 1047.727062 84.08213253 1618.794674 2463.76185 942.4747989 34.8721078 401.0221001 2995.342667 956.5410009 3.248571019 1450.709068 1310.163617 403.8570842 90.09452162 1247.621231 1714.89061 615.0809671 750.0983946 868.2094508 438.5442012 1909.749065 155.0804314 1543.996995 1065.742586 15.80_792.4755n 690.0627445 883.7377603 750.873115 613.5138115 407.2569838 568.30939 609.9551694 529.8997099 493.4946945 466.494716 887.3895835 406.541007 136.7175269 230.5576199 933.5899109 700.7316958 432.7744795 838.0730745 642.8293855 181.4002814 483.9812371 517.4030407 269.8707525 1014.593113 63.21550251 936.4204031 434.5142326 529.1100386 1147.117708 1179.059799 858.3230583 616.8170621 409.5188048 427.8555806 1346.649923 691.8087519 559.5147759 585.796395 919.7780672 1190.62697 542.8513464 678.147561 301.4467767 917.7750665 184.5470157 304.421095 568.8619553 1056.239794 1812.71814 1727.10935 4.67_872.9342n 10128.74988 10182.67318 10164.70727 10225.87601 10403.68191 10061.41821 10624.09929 10523.22922 3272.950785 10530.75413 8829.958456 703.6771598 1738.040119 23142.73323 2271.031 2036.709109 997.1975054 17014.8587 247.517742 26691.99064 2825.635782 16561.94466 14499.10633 420.7423782 16657.68732 19.45909688 39897.35808 42625.74715 4019.315858 9443.971031 3504.376657 617.7614869 19190.76464 5258.972525 10284.43916 69.56711384 4003.823441 13049.87792 105.2892353 8805.159423 32587.77793 5517.53011 496.5096213 766.2997545 4789.396778 16116.68784 4416.782459 8311.723009 1229.456293 3498.625851 14.06_426.3558m/z 373.0806767 459.4551776 481.531478 407.1887388 302.2581865 402.2820251 353.7371373 338.6535726 176.5865886 343.2120636 386.7241181 315.6399109 52.35399319 174.8910383 2218.484818 864.5470615 238.640786 301.3116084 240.3146186 135.4216804 248.2160592 358.7498121 96.80420621 2338.413941 101.5781353 436.9138783 163.8143145 635.4738512 319.9207613 1682.063472 450.7324758 728.5943635 1000.973758 292.3914654 1170.222313 1869.984914 204.3448758 248.6767895 271.8772927 1062.507993 256.2558946 134.5330136 179.1900979 710.9305769 261.7009146 451.018818 309.5862198 2227.431933 50796.21245 1679.572114 15.21_991.6337m/z 597.8816789 458.0726965 359.4968656 413.7865354 405.7346681 325.9002537 446.4335877 361.4832708 250.3016957 480.0197991 590.1660823 321.3915302 811.4400446 222.8017298 487.4091109 401.4705463 598.7543435 607.7821546 598.6261954 334.8808041 379.4412697 383.4549586 300.1329314 338.6738002 470.9180701 676.3947072 270.6335017 309.1489172 768.2579343 716.8475367 625.0885192 422.7825554 246.2384367 602.9448757 1071.227489 384.7092328 446.0609105 522.3073928 571.8458936 581.8868288 635.6505081 1284.249998 376.0750634 633.9255806 858.2023308 439.2494829 353.9009137 580.884862 1172.352227 970.3264351 4.95_761.1781n 3592.496608 3520.71459 3286.27153 3411.590177 3757.110498 3569.858358 3555.775451 3374.524011 1138.734176 3485.164097 7108.612671 33.29342619 717.5269482 11478.05391 248.3907447 159.5594155 106.5730782 5165.255472 178.4734652 3104.984119 1417.189257 15909.6495 2823.279786 164.1321794 771.341482 8.736555116 6576.210883 693.7618301 560.1885498 2715.835486 2820.582784 110.4642644 4120.696196 4747.760604 1390.744194 104.691063 51.43145317 4966.556632 10.95647354 582.4410351 5319.49883 854.3338283 14.4483277 206.0012604 71.40277401 2361.688111 2687.166369 399.7355063 55.1945835 1451.544283 7.29_503.8826m/z 816.7656845 575.3706752 679.1134547 689.1342347 598.8212082 686.5496875 557.6659597 529.9093611 287.0486761 698.1029162 236.2499819 158.7846393 696.0233645 224.5292369 99.33218239 269.4762683 375.5620909 849.3204246 77.56730669 2005.003941 283.9147234 179.1481616 217.3864977 935.235061 676.5242464 379.2939012 677.8231941 2220.520934 342.4219982 5840.243039 3989.116837 366.840004 105.223018 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1139.595342 1988.715293 3249.98182 5973.65634 296.7781228 3626.347595 2194.074081 1515.698703 2833.557343 8349.240523 8071.59945 105.4987456 227.2160852 2038.34462 5492.585754 16165.98222 2739.346112 2609.367144 3445.700109 320.5696813 291.8703369 63.72094881 134.6088993 4242.092419 51.00658594 4460.541383 302.0224418 10.61_704.6837n 1130.561904 1151.018118 1071.064851 1123.106608 1148.005803 1084.025231 1156.417529 1145.883344 1670.126647 1064.831898 863.5432778 58.45718089 461.066766 2398.346653 1259.383053 2446.334704 2497.316365 1753.119855 688.590772 1718.916042 1004.698133 758.5110314 1574.760817 3550.532039 1980.943185 1306.269718 1782.552641 588.136371 1390.968957 1018.205735 1634.194008 1503.327827 2665.223751 605.537474 955.0272394 9.780800315 2076.480397 852.4162919 46.38257502 2416.929092 950.353722 295.9008033 410.092793 1947.053531 1815.810734 629.9201014 2244.62587 3284.729894 470.5292929 1507.273676 6.10_266.9957m/z 739.3608178 632.0615348 661.7854396 558.9123942 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3791.358708 4017.831497 5976.42031 4070.536295 4226.570332 2739.877478 4299.387058 5829.44184 2889.546386 2862.389806 5714.006795 2485.21562 7525.332053 15.19_903.5683m/z 1763.129789 1533.914419 1362.958667 1180.757914 1205.050788 1189.652078 1266.380632 1264.414087 1062.013649 1228.370607 1854.03283 775.8365805 2354.547561 675.6645759 1968.701688 992.1402813 1729.64192 1636.130017 1309.680967 916.8912479 1046.715591 1187.735339 1003.390923 1437.686257 1415.627503 2064.488586 807.1587054 993.215192 2755.943929 2277.677121 1572.807151 1121.165545 724.0092289 1700.943526 3254.257512 1034.440965 1292.239271 1093.920554 1596.709994 1978.144636 1642.380461 2464.686399 816.9935064 1876.513234 2661.742305 1147.112724 1210.925965 1918.122167 1521.103909 2720.433265 3.85_606.7603m/z 411.8786078 362.8000828 278.5639935 369.6150754 349.2695059 315.8144309 332.8006765 367.7043491 231.9910065 368.480103 327.5133462 778.5077778 1688.738418 95.32030654 418.8300993 412.5591889 826.8697107 22.46169724 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3561.243619 6071.256188 8145.552891 6552.059451 9201.045702 12171.38177 9227.991069 4435.21854 4270.517271 10275.14215 11529.27465 6030.308173 8473.628314 7651.694766 2342.962781 3746.338878 28040.16909 10748.37674 6761.73308 7372.339547 11479.55592 10479.51381 10157.47042 5173.533872 3.16_127.0863m/z 3905.000123 4136.594403 3941.439447 4207.198664 4137.016036 4049.085645 4108.578336 4138.406979 5289.494053 4089.427028 6304.922456 3731.615823 4297.93083 2656.427666 3770.852785 2625.353403 3737.180694 3982.919726 4480.810109 4873.568361 5086.666912 7693.159232 7354.688559 2368.195867 4877.017498 3829.724787 5512.604048 1420.876847 5554.910524 4679.377909 3034.707819 2931.358403 2454.1781 5896.791984 4962.649816 2276.462016 2809.480009 5030.977624 5154.603575 3070.583355 3305.237299 8660.514712 4418.990085 4256.670151 1477.497162 1411.470186 3653.103297 2221.249698 4649.451959 3009.972677 4.26_713.3512m/z 1145.97111 912.4521054 914.3874807 1085.266308 916.9303456 893.7878167 1044.389295 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458.9851307 426.1419429 408.8015341 412.3307197 413.0660197 404.8636204 385.3220307 315.8887902 428.4999365 580.2570272 375.6967735 625.0790289 219.8720177 614.8363994 414.5113669 555.7145064 567.8552003 579.272539 392.3142685 436.6373999 413.5039241 317.0900739 613.5573888 433.103415 644.2906877 265.3347498 320.1421395 595.4704929 735.8923432 671.0266156 490.4966783 276.5238214 570.8776423 712.2062988 453.2648165 478.5588845 516.514031 509.0038727 414.1440667 567.6732967 838.153076 374.710707 531.5967465 861.0914367 417.4528244 422.7340311 617.9187186 378.9794788 841.2768877 3.04_141.0789n 926.2753223 901.8521199 730.7037647 789.8227769 837.3178998 807.6576403 708.2670107 749.9335159 693.0245169 792.3267419 1047.950462 1028.256558 659.2412586 444.4040436 1153.774783 938.4351155 612.1466367 954.1917061 1162.30489 732.4658885 662.9607984 508.5104133 264.087436 1365.667118 501.1064093 684.8486125 448.5833728 989.3620454 332.2154124 470.0557759 621.5020669 2256.016769 841.1740158 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4242.262805 1226.161254 2996.647715 43.83916481 8179.432223 19908.47513 2588.270949 2018.890502 3878.05824 488.2677214 11114.88234 1473.580316 3375.165603 2.811745969 4187.259069 2196.552042 8.235050322 4721.022214 3379.40506 3115.063835 38.41508869 2880.359052 3682.205408 19999.44534 2911.752699 8145.674659 302.8892818 1934.246341 4.12_561.6392m/z 6148.21884 5809.354494 6517.080974 6651.874933 6585.074565 6728.654864 6932.809916 6955.021675 5066.345854 6722.667972 7584.7638 18.45584651 1304.682005 1766.788717 1704.476335 400.3776645 809.3161112 14411.08143 750.7706197 11690.17545 2124.18234 15307.95783 29508.71512 184.9611996 18456.57905 1705.98963 6186.89906 864.2822487 6045.655865 2992.946887 4859.740607 677.7975414 1732.70492 10727.39997 6550.12937 43.69730963 6373.799198 2030.139372 38.05113095 2506.517731 19308.39006 8091.280702 104.4657132 6170.378971 8772.875262 2750.184163 2782.149674 990.8284053 34.32081621 1000.184923 3.25_318.6426m/z 351.1667639 311.0382263 315.8115693 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5300.834329 1316.189808 2918.63911 2335.656366 3503.904733 3259.52447 3609.794466 2430.972805 2493.801446 2308.595591 1959.656088 2935.808703 3603.318144 3780.879591 1444.075595 1810.989048 3118.725054 3577.61767 3831.613344 2802.747767 1367.95911 3843.557202 3715.098069 2309.587861 2709.413513 3174.298939 2993.939772 2063.12546 3741.633864 5618.614646 2199.158814 3146.47271 7088.502566 2103.530932 2455.552518 2978.037646 971.3280771 4511.751117 7.51_429.2091m/z 2499.360918 2644.971567 2481.238317 2575.724995 2523.8472 2619.882039 2919.562006 3039.545295 2667.195615 2467.055476 4241.204535 4256.304633 3700.063945 2303.725504 1378.894052 6579.097387 5124.932601 1948.16454 2510.160555 2679.60292 3630.277214 998.3928092 1257.10493 4360.105755 1113.078881 4283.002706 846.2687576 2408.074885 1456.25534 732.4365154 1975.38663 4792.289664 2788.570396 771.1734677 1502.814972 4082.985186 1302.925854 2013.026563 2293.512781 2211.924142 725.3491058 2245.107492 4870.170571 2585.267215 978.9783865 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2248.233257 2098.692015 2088.890833 2376.255143 2439.560457 2214.915019 2098.20578 2837.857453 734.9143783 1150.746899 1425.68879 2868.9018 664.3530059 886.2181751 3770.321286 1119.243853 2069.932672 1910.46227 3410.252793 4337.012555 840.8732215 3335.477099 644.9791256 3235.828422 1904.873526 2218.990754 2460.988596 1604.279931 726.2128151 2684.649068 4169.721241 2723.308098 1187.899508 2363.37441 2127.269627 945.8080633 1528.074553 2542.956242 4417.985729 919.1601078 2391.070553 1541.61958 1626.476113 2070.27287 1614.496514 634.6436754 1081.187938 8.87_394.6431n 1966.347878 1926.614041 1841.501463 1779.405099 1767.225985 1861.707631 1847.254627 1931.448524 1504.73794 1810.534466 2291.587741 1552.864518 1136.888397 809.2558393 3889.53603 2439.490683 2174.603299 616.2339972 3726.108507 1995.72818 2400.655814 1288.865543 1306.258522 3588.730824 2536.536763 2998.80979 896.4058852 802.8819995 3228.891839 2697.236509 2226.514957 1733.656173 1192.368256 1039.629926 2429.691174 862.1443756 2795.60119 2547.081495 2619.000394 6023.90989 1575.550216 2064.567023 2292.82094 3201.043474 3563.043209 1192.132842 1991.83677 1959.698178 2825.25714 2994.273802 6.47_376.6683n 1233.181777 1152.627241 1112.456085 1100.336883 994.403661 1022.030058 1030.43193 1098.316531 1000.253333 1146.105019 765.0855387 3336.111395 581.8406866 1565.369449 653.6703138 2313.817909 2302.550371 84.59699606 2095.646716 878.5087477 594.2257374 737.3657309 368.3367372 873.9977988 45.16077608 687.0961516 371.6176561 1885.975288 712.9018089 355.0397219 595.7304831 3476.044879 686.5204396 104.8476256 703.7347278 2296.972725 804.0456184 959.5838365 2426.3919 753.683202 495.0263542 398.66012 3611.970441 296.7758766 133.650752 690.005157 899.6925216 547.0587459 1509.644838 1571.987547 9.15_959.5159n 1817.514751 1886.392042 1796.647405 1505.146761 1564.20838 1647.970932 1620.489371 1640.96149 1592.216308 1615.74621 1166.123402 1350.173657 1437.32801 1984.533567 1340.891201 1215.989351 2224.191509 1657.510551 588.5410933 2698.012363 668.0460519 626.1221938 1095.267308 742.0220907 1150.619007 2309.568566 2300.425745 5798.343562 1355.881526 849.5712882 3097.414646 625.7482334 1404.234408 176.6284559 1030.43444 1753.66041 1619.62544 2140.878289 485.0830551 3390.034218 1407.147344 565.0852621 2621.894513 811.525958 564.3779692 2764.98104 2934.184698 1452.497757 894.1686791 409.405302 3.98_838.9297m/z 2003.226331 2117.782086 2075.468771 2242.677266 2223.653351 2107.194743 2312.407773 2237.390318 2506.453993 2097.488514 3875.840675 3832.681858 254.1315885 2064.210925 1307.827339 661.2525654 368.0479738 3754.5097 330.4817298 2260.90463 1242.201247 4848.915148 8152.421228 817.2747819 6773.994184 116.7709779 2745.295863 1416.106572 1452.27152 2567.056285 956.1328577 454.5712441 318.5908222 3110.383318 1550.536766 111.7074541 990.8810151 1602.325043 2298.760489 1393.359259 5035.284576 1737.650062 495.1733906 291.8955954 1401.005433 1470.517809 1714.174532 278.7052363 694.8244253 208.4747854 9.47_808.6809n 1307.532843 1298.216866 1246.324656 1326.601068 1270.940349 1241.951515 1348.064517 1540.063647 1346.154369 1248.777156 2212.109417 446.8160798 8359.896443 702.5493642 649.3117209 822.4078663 818.1673786 4642.94632 93.37447649 2350.168103 293.5809176 415.9655544 523.4958702 250.3141162 1367.248443 748.5835828 925.0652609 9462.312786 737.3502082 3138.345709 3868.847104 515.1701422 2380.111003 2321.333432 3147.37875 69.45975049 956.2823864 321.2842641 198.3803882 2413.065572 611.5655574 962.7723302 119.0154301 2627.834952 6333.774272 925.0635978 1776.373265 1066.775767 129.6233946 561.6862686 8.81_827.7037n 297.9515592 382.8655724 334.0849043 349.2552671 343.2270676 343.6888941 375.8579213 352.9057582 320.144894 341.3343051 401.596756 147.2023719 318.4148833 380.311969 548.649144 94.54167624 140.8325563 198.8546211 225.3095653 265.1207211 395.3679606 297.1160326 756.8083619 62.55507162 1808.058608 56.19509548 976.9074065 415.8599951 515.0470304 521.7640146 748.7739787 61.75181438 10.86992315 341.020718 562.6853691 0.038175491 172.8752221 608.5468231 78.35664028 633.3230346 1713.458395 307.7937306 151.502888 90.23351847 460.0248325 287.4649602 49.05078755 18.62547168 102.3329705 342.0954572 1.73_265.1186n 1313.744752 1338.339782 1213.281726 1186.015067 1215.202952 1113.149803 1181.139984 1132.791815 1050.863699 1182.487884 1118.145645 828.2766344 650.3802014 909.0743721 1381.944922 937.5267417 556.556112 878.4649963 1181.948848 1753.095855 802.9080883 1291.603659 695.5985519 1369.333969 660.8474027 551.2075359 1666.874872 2761.384708 811.5881596 950.2817446 705.7251374 1939.926745 963.9986633 584.7308189 1023.525024 1161.72673 1131.840725 1448.788695 2089.520944 1091.293968 1122.262007 557.0712282 1289.237052 1921.441554 2028.708877 1376.499977 1347.57713 1243.22246 2587.23652 1191.249166 9.15_454.2450m/z 1671.403557 1709.869979 1927.649278 1672.292541 2003.669747 1976.539666 1775.519397 1824.101719 1938.528692 1882.898495 492.1289995 3101.657114 531.4019433 400.8537067 463.0607769 830.6050827 975.2757203 966.2368566 1025.876538 420.8921061 406.3971584 200.910701 5300.140209 1003.159136 358.886218 1110.795717 260.0442597 1298.255175 2332.621756 408.4042415 491.1741809 933.1747915 727.4907213 35630.44884 474.4648059 1232.105212 490.6005453 296.1596662 881.188191 31048.31432 129.3387212 104.6353932 1030.414062 703.7041536 628.4550799 799.9416628 1243.029827 736.8129604 694.1876092 1089.589139 3.85_491.2351m/z 2944.105946 2988.648914 2574.635461 2783.478437 2684.250051 2728.815052 2696.27718 2594.147562 2300.860852 2744.68757 3017.662012 1949.255851 3783.149599 1675.507815 2801.218932 2127.115612 2222.317091 3159.817936 2247.855509 2657.609776 2218.801993 4681.075561 2890.939222 2523.093833 3699.250098 2480.401071 2225.100149 5455.022793 2513.996858 3009.059814 2853.535016 2570.712627 1925.646651 3336.895788 3073.895937 2761.224801 2240.978093 2468.788466 2957.52945 2389.20987 5084.254418 4124.836637 1860.379164 2670.291399 2763.750399 2184.897213 3227.155404 2348.420993 2291.62123 2986.976308 14.62_263.1938m/z 2660.555185 2637.490589 2560.993533 2508.875456 2493.35293 2482.782567 2337.016927 2431.812591 2040.175913 2543.834504 3747.39135 2288.283368 4217.564972 1412.527709 3644.45504 2621.388499 3618.900626 3382.140353 3608.325259 2318.112676 2676.313106 2499.833319 1926.404589 3474.514814 2869.494252 3844.644879 1581.352015 1903.795552 3437.753906 4235.10559 4092.232783 3034.824528 1676.621301 3383.74739 4362.903091 2820.7639 2846.267487 3202.923447 3136.425143 3019.24458 3567.938004 5337.902344 2194.638086 3310.438247 5465.425256 2523.009175 2674.399703 3594.192138 3089.651808 5563.864137 4.30_387.6999n 1474.345883 1336.800789 1498.812665 1464.385418 1524.664995 1488.455258 1575.393766 1577.038334 1720.895655 1554.756362 1901.020306 1649.471471 827.7371623 1397.31718 1331.665748 1798.610457 931.790554 1051.198395 1100.380868 1652.15844 1996.41862 1247.864085 997.3509341 950.9778062 1181.576704 780.7214596 1201.391043 3072.192466 1078.81549 954.4190034 1229.928793 1334.895399 1674.800965 1826.526787 1337.193462 1942.428481 800.3192013 1362.104975 2707.191866 1284.147844 1319.474091 790.8630375 2381.074957 1280.286448 444.1153312 1780.427412 2051.497751 1746.744088 2460.432407 1448.941054 4.16_732.8637m/z 1262.954742 1223.381085 1329.147942 1389.270525 1350.253961 1322.962567 1445.764244 1401.133279 1522.600156 1294.918234 455.0578708 3939.926643 264.9064781 2900.317587 1452.831345 2557.139796 514.3362782 56.08852728 493.2521571 773.9690204 924.9422338 231.2871283 155.4007292 5883.523306 156.0457386 1205.267087 1075.340916 317.7976639 445.3295758 42.21599148 420.8872686 4728.978874 587.6457487 4.524509251 258.4139452 2512.394383 1252.26108 943.0245499 8902.044751 64.38451391 1.701207775 2420.003976 2506.123208 183.3362448 39.97025891 1923.887303 2413.556104 1429.281453 7790.059033 3579.207975 3.33_260.1073n 10916.72988 10341.60273 9900.535763 10269.10343 9976.635995 10241.09068 10007.74289 9930.942667 8164.218219 10073.7471 19950.11901 6174.295944 2487.903987 7995.307435 10122.08489 11880.67506 5345.633565 4107.15063 2271.499028 8509.621218 10026.50778 4260.295881 5196.024334 4728.170305 367.9049277 8017.471872 6443.887622 8224.212243 856.4612558 2890.474861 14392.15813 4010.956977 5879.207386 2077.681855 6560.914031 8864.679471 4729.273729 9038.195963 13738.34947 8908.861667 2709.686339 22649.36788 10933.59325 4397.089914 1249.909841 12981.25898 8929.057517 13745.90236 5392.720223 23622.35617 1.40_245.0733m/z 178.932012 175.9581636 176.4361028 166.1896163 185.0344464 184.0787348 171.5690219 149.7525632 151.7893978 175.218267 173.1866242 85.34351268 36.31117243 55.94564754 147.9273286 154.7349423 11.58215793 279.5253511 261.9781609 222.0494023 78.93072304 68.76262311 145.2423203 91.53923463 330.626137 186.6677774 90.37561127 249.4129344 68.96984855 120.4947261 177.2861288 510.317601 116.9643723 338.6838206 109.3126259 127.8041912 146.0208147 70.16410303 123.7967259 360.6714099 69.35756076 10.71034108 53.98916652 490.8376982 1029.722542 112.7576725 170.9304342 79.9382812 123.7973252 35.21542114 4.18_497.2477n 13836.21092 12045.11088 14147.6858 13819.04785 13834.31053 13369.10912 14172.20345 13941.42746 11730.67654 14440.75282 29340.78687 4636.756325 8045.159379 4399.629734 10031.67413 5561.002847 7220.214464 38103.46022 6714.120881 14775.51943 14475.69465 33300.37491 29056.11912 4311.447129 16380.07641 4506.456823 19128.14143 10617.07695 14448.58942 21040.8842 11535.34369 6047.048449 7536.944406 22283.86844 27448.58367 4705.22768 8438.729859 14505.06582 4686.291563 9660.554304 13566.45254 42510.78909 3679.33608 9492.47206 5485.441314 5640.091618 10215.74612 6695.765093 5230.802583 7642.921675 8.22_721.8493n 6277.717906 6174.641792 7275.474115 7058.341238 7170.114117 7293.728909 7497.50997 7302.940122 6492.280541 7108.711957 9011.527747 7297.788941 5755.099767 13056.93105 8756.477843 11261.00731 15918.91358 2386.866949 7322.749579 9983.173527 8227.871047 6872.592583 7015.963762 4925.916294 4764.954047 4873.498299 7720.422187 4109.364034 7786.079589 3607.362623 11837.67489 8901.732995 5910.313826 2365.461758 7451.188964 935.4145466 5526.722966 9114.629891 8088.33593 4935.258735 6094.904039 4313.992375 19502.69366 6557.454786 1840.367985 3729.403256 4267.336071 5043.374373 11935.31406 9399.103398 3.49_213.1577m/z 1135.142273 1074.770244 1088.537609 1124.347656 1164.152693 1114.177108 1145.493669 1189.487909 1326.178193 1069.444971 1546.146068 502.8622187 4740.59611 408.840585 1569.181679 803.5757294 835.9443776 1454.957451 1984.171223 1374.334043 1588.386663 292.2472096 151.5679113 927.2627847 226.9663959 1231.16637 262.9209095 169.6393018 592.5647922 142.2828227 858.7006683 2293.944535 1005.726797 3117.157807 2212.197961 773.2416274 219.5272082 2626.968286 1351.233581 291.3975899 379.0797114 644.4876145 364.1500746 1827.214993 70.32548399 1628.684443 917.4907696 1550.587218 1988.821107 1942.49349 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2812.310063 15676.16909 23772.41822 12256.0924 2013.31745 9139.206052 18950.87706 1552.772435 9945.018193 15975.47566 31061.9815 1728.387824 7549.493238 7047.083796 6228.567321 10964.00866 8855.63159 5146.573487 6208.607452 5.14_769.5919n 3437.328573 3012.265146 2999.409995 3385.539988 3343.76741 3269.12552 3073.894765 2915.405743 2968.196849 2844.731019 4701.274906 1.152280236 28.38746506 3856.059164 2445.631888 203.8037716 224.4049176 4372.411392 0.293849293 9088.213523 3013.493703 7531.685002 6622.22392 0.839950052 2262.02762 0.711738422 7382.044376 2352.280388 2514.0659 4543.689402 1820.348233 3.97793837 2284.075302 6966.200158 2534.863448 2.495235804 1703.702978 7141.129165 1.354229872 1386.123098 5163.018379 13532.05132 0.343172627 602.9761072 1316.286495 2700.104437 3833.679611 2054.045658 200.9610056 1013.284932 2.89_460.2413m/z 8587.932005 8606.189294 8612.050452 8951.456403 8870.942871 8735.228223 8893.274058 8925.536077 10596.00141 8807.261143 5020.42233 2509.563218 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220.9931138 259.7170182 331.4893488 437.0058266 182.2778819 99.36973938 245.8875874 298.7210479 230.261645 282.8542411 74.08172427 1711.839679 128.8935384 45.6064067 162.383552 704.1346123 436.1933325 102.0971697 520.2509568 883.7595523 138.9550733 303.6215437 280.6350299 638.5031271 280.600381 0.389276028 399.6236064 508.4757691 130.9605354 645.7741782 625.2548943 298.3119217 260.3115339 65.6434429 5.91_464.1634m/z 1753.379309 1879.265256 1896.402857 1982.730492 1933.71309 1879.434268 1950.382723 2032.02724 1625.334676 1954.021977 285.8854628 118.6372446 397.6312702 388.7104738 945.6024199 257.6341011 172.0119306 267.3514949 1115.196639 1343.886953 73.39376046 3753.517594 8729.925016 681.8773935 4925.84861 164.1744673 2515.105131 2017.765702 1590.865406 4007.404953 200.8061546 514.6661226 1073.710404 134.9341817 774.4920913 420.8723327 3688.933076 870.3227949 177.3571024 2746.07265 11678.61813 13.02360105 733.2193361 150.2697289 421.4062894 684.8203791 1088.6652 577.3907399 352.0177022 109.1722298 8.79_429.7038m/z 504.7246475 607.1794803 579.4097969 551.9963727 591.2391499 626.0660367 597.2417696 576.4049548 630.7308031 606.6048104 167.2576914 1282.944306 102.4631926 153.6226212 186.4721248 515.6561002 105.1724716 64.04360694 88.74980654 249.3038588 225.8833259 12.29222246 71.94888774 560.3738458 123.8306191 105.9913903 119.8347916 726.6192175 167.6730826 35.63120107 84.78747214 718.7149057 510.0988648 86.86379959 25.2860591 1302.794366 220.9783087 186.0913989 125.2198345 9777.598525 7.352296247 18.94345045 654.8564147 82.8237604 169.645691 463.034516 368.548996 301.8584571 720.8053631 69.13375218 7.35_498.3216m/z 1207.196194 1126.459374 1037.889295 1093.355256 1009.091709 994.3701933 1053.19473 1024.28227 983.9274207 1063.097183 2641.41583 2431.288516 1395.979106 481.8271427 1556.771765 1833.022539 1232.521147 802.4189712 5456.683858 1074.072233 3539.399061 238.8568295 101.1711256 2986.825364 863.6801772 2255.467269 521.8158358 1095.423227 633.3215678 1018.985397 1635.860949 1090.84345 214.1396452 739.7534173 1721.202875 691.3486148 464.6098654 831.7664064 514.830427 1011.273191 325.376724 390.9240366 1289.485869 1425.183705 1322.265288 1152.960676 1463.581795 1501.774025 631.3156154 2035.782877 7.47_105.0326m/z 463.7314141 433.4125979 506.1110447 494.5622392 468.5904117 475.021972 471.9040916 487.8079274 405.899315 481.9215326 1100.627941 59.55690075 5067.190582 20.08186733 198.9366984 152.9982425 182.4479449 112.524277 120.8622517 59.75228835 105.3665636 119.5850292 124.1761222 120.7406029 233.973925 131.6696295 39.15786277 86.79837698 103.3367769 101.8431278 669.1626723 143.7418204 38.97739031 146.7458006 178.9072337 144.4479286 150.2236089 56.71562032 106.6368376 3436.957596 89.50829739 140.4616051 97.53463901 159.9879017 357.3637618 82.79974015 92.41429117 480.0263855 77.37045614 179.2903826 1.60_185.6036m/z 556.8002466 564.0364049 609.822273 632.7224875 646.116855 641.5691214 654.959425 672.6697047 612.4637544 627.2724321 715.8659366 389.0962135 128.7154091 1011.837696 732.2682226 374.0783431 288.3745675 844.5669359 744.847004 817.1318603 306.825769 595.4174343 321.9562018 178.9050695 416.2462438 45.30582677 3278.464241 570.9248202 325.9197238 769.7459491 209.7092927 691.7230929 1084.626118 246.0985346 723.0561923 227.4331213 679.3792019 778.9313981 263.7661913 358.1595718 1746.510563 233.4375563 541.4900126 125.6373287 67.90092583 185.45073 314.5881873 446.3510005 292.729354 733.0229854 3.08_380.2121m/z 574.6155967 519.5656326 556.1107025 575.517439 612.8180265 558.1401834 522.87672 521.8512563 503.8149569 578.2862584 388.3075769 301.3781496 884.4166831 411.0895214 308.4675729 331.6214441 218.6389122 307.2536321 323.7924349 603.899173 314.6704218 470.86961 309.7209737 299.1144193 283.1031959 268.0989796 565.0812715 4263.221791 406.8187897 342.9070616 424.774522 250.2706685 321.9016114 275.6637522 506.4075147 331.9436512 217.6808356 473.2305827 563.080379 206.0843788 491.0424933 489.5239541 559.377757 330.8640042 186.601227 1441.313999 981.8195154 310.4803732 343.8531226 258.3531949 2.76_461.7379m/z 1605.922725 1606.305576 1662.829945 1712.510895 1725.569491 1705.139301 1665.734018 1619.014063 1958.833929 1706.569758 2420.263719 2069.796707 2076.554597 1096.270311 1006.462226 417.7685987 366.3412403 1365.358119 834.7025217 648.470202 12119.49497 2629.656532 437.2097153 471.9558137 146.5679279 8325.361513 1168.182077 320.0191891 430.9675555 842.3628326 511.4644285 153.9046442 2076.978098 2585.097929 707.9089539 1016.553691 646.9617486 1442.133639 5849.320584 596.0426007 432.6542149 1501.862343 1089.75155 2989.75457 435.8823377 521.5460307 4900.714071 1909.634811 4414.613126 110.6335679 3.74_224.1377m/z 1776.239782 1959.28617 1850.573159 1862.717196 1881.500811 1856.279249 1894.368976 1938.298131 2211.82665 1863.430736 1811.043388 1695.931148 1621.652095 1891.738625 1426.029414 1293.746104 1421.629748 1367.856043 1492.622524 1700.097406 1810.769281 2011.851461 1796.230234 2142.730354 1603.553614 1257.67141 1968.413965 1871.927167 1491.156732 1242.609057 2285.946246 2633.552958 1362.024182 1674.169601 1358.668234 1386.831834 1122.349245 1734.174847 2614.724239 1089.486518 1476.782133 1506.313039 3881.680852 1942.794926 1510.942831 1034.879872 1948.139016 1070.971642 2302.01279 2884.536446 7.37_286.1731m/z 444.342386 455.3642767 419.1139904 461.2547793 403.1820212 403.5794978 442.9618088 437.2127488 373.7026967 415.497413 1196.544648 1003.771603 350.6656673 228.2691044 706.5316385 682.4884273 417.5512683 316.5881534 2492.731216 356.2609103 1542.44341 73.96729835 292.3954556 1044.903656 78.72878509 973.2882762 217.646143 419.1230387 208.7114353 142.1894016 551.3573129 378.2475069 56.01440545 56.12323383 724.4654267 269.361676 192.5800593 318.0621798 235.134856 882.5777378 83.19203335 81.16778068 572.9567432 665.658445 407.3834864 399.6221729 525.500205 507.4161203 172.0663602 745.6079696 8.52_364.8152n 749.6876881 718.5070548 666.3327999 668.3107628 647.842097 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