Mercurial > repos > computational-metabolomics > mspurity_createmsp
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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 94f746247c464fb270358421399810d8a9fb9e8a
| author | computational-metabolomics |
|---|---|
| date | Fri, 13 Sep 2024 13:40:08 +0000 |
| parents | 3d92b95cf6c0 |
| children |
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"grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "into" "intf" "maxo" "maxf" "i" "sn" "sample" "filename" "cid" "inPurity" "pid" "precurMtchID" "precurMtchScan" "precurMtchRT" "precurMtchMZ" "precurMtchPPM" "retentionTime" "fileid" "seqNum" "12" 112.050766766484 112.050651550293 112.087196350098 67.47903 55.2769038 80.361672 36223791.266206 133522503.549415 7158012.5 8555976.39592391 1 21.054952458659 1 "LCMSMS_2.mzML" 9 1 384 466 462 64.427298 112.050704956055 0.55162878935702 64.958766 1 466 "12" 112.05085569128 112.050621032715 112.120460510254 67.634034 55.4140188 80.555406 36139265.8017591 133395720.51942 7426335.5 8522973.08164079 1 20.3803986860233 2 "LCMSMS_1.mzML" 400 1 1218 472 468 65.376156 112.050743103027 1.00479600749392 65.928894 2 472 "14" 113.03541992282 113.034698486328 113.059997558594 83.441172 72.006432 95.851296 88462324.9597518 348004137.88132 18599380 22772249.3980656 1 27.431622141047 1 "LCMSMS_2.mzML" 11 1 499 604 600 81.93093 113.034736633301 6.04491512630164 82.463394 1 604 "14" 113.035371704924 113.034713745117 113.059936523438 83.64567 72.171048 96.141564 92812020.095242 366177037.564437 20943314 23904502.6814248 1 27.9839052693883 2 "LCMSMS_1.mzML" 402 1 1321 596 594 81.344292 113.034736633301 5.61834418239318 81.70764 2 596 "14" 113.035371704924 113.034713745117 113.059936523438 83.64567 72.171048 96.141564 92812020.095242 366177037.564437 20943314 23904502.6814248 1 27.9839052693883 2 "LCMSMS_1.mzML" 402 0.472133563046185 1380 667 666 90.601068 113.034713745117 5.8208310964319 90.871572 2 667 "17" 116.070637437099 116.010871887207 116.070877075195 47.662548 35.592657 59.8657836 124086403.896805 465322432.631286 26501960 30360236.2301128 1 24.0791686953257 1 "LCMSMS_2.mzML" 13 0.950632241095866 226 277 276 40.9547952 116.070838928223 1.7359353575902 41.2252842 1 277 "17" 116.070637437099 116.010871887207 116.070877075195 47.662548 35.592657 59.8657836 124086403.896805 465322432.631286 26501960 30360236.2301128 1 24.0791686953257 1 "LCMSMS_2.mzML" 13 1 281 343 342 49.182402 116.070831298828 1.67020474130592 49.452918 1 343 "17" 116.070637437099 116.010871887207 116.070877075195 47.662548 35.592657 59.8657836 124086403.896805 465322432.631286 26501960 30360236.2301128 1 24.0791686953257 1 "LCMSMS_2.mzML" 13 1 337 410 408 57.5697876 116.070770263672 1.14435981103166 57.9341562 1 410 "17" 116.070557825043 116.010902404785 116.070907592773 47.814411 35.7440316 60.003786 130337063.119246 491415399.75458 27555850 32138223.0150013 1 24.6441102264885 2 "LCMSMS_1.mzML" 404 0.989376188689562 1055 277 276 41.0984136 116.070816040039 2.22463819204545 41.3688786 2 277 "17" 116.070557825043 116.010902404785 116.070907592773 47.814411 35.7440316 60.003786 130337063.119246 491415399.75458 27555850 32138223.0150013 1 24.6441102264885 2 "LCMSMS_1.mzML" 404 1 1110 343 342 49.3156656 116.070823669434 2.29036885341395 49.586265 2 343 "17" 116.070557825043 116.010902404785 116.070907592773 47.814411 35.7440316 60.003786 130337063.119246 491415399.75458 27555850 32138223.0150013 1 24.6441102264885 2 "LCMSMS_1.mzML" 404 1 1165 409 408 57.7060356 116.070785522461 1.96171554657148 57.976677 2 409 "41" 132.101827805179 132.101791381836 132.10188293457 73.529172 61.39704 85.770306 2794252073.33772 10870343001.7354 432419872 700350921.737476 1 30.9237895882097 1 "LCMSMS_2.mzML" 27 1 391 475 474 65.949288 132.101821899414 0.0447061558976329 66.21981 1 475 "41" 132.101827805179 132.101791381836 132.10188293457 73.529172 61.39704 85.770306 2794252073.33772 10870343001.7354 432419872 700350921.737476 1 30.9237895882097 1 "LCMSMS_2.mzML" 27 1 446 541 540 74.297424 132.101867675781 0.301817188616646 74.567904 1 541 "41" 132.101827805179 132.101791381836 132.10188293457 73.529172 61.39704 85.770306 2794252073.33772 10870343001.7354 432419872 700350921.737476 1 30.9237895882097 1 "LCMSMS_2.mzML" 27 1 501 607 606 82.686066 132.101852416992 0.186309407111886 82.956534 1 607 "41" 132.101827230045 132.101791381836 132.101928710938 73.692786 61.541034 85.969068 2879676651.25769 11246418620.7629 449625696 725219274.134578 1 31.3787225908562 2 "LCMSMS_1.mzML" 419 1 1223 478 474 66.147648 132.101852416992 0.190663125216797 66.662874 2 478 "41" 132.101827230045 132.101791381836 132.101928710938 73.692786 61.541034 85.969068 2879676651.25769 11246418620.7629 449625696 725219274.134578 1 31.3787225908562 2 "LCMSMS_1.mzML" 419 1 1280 547 546 75.21942 132.101806640625 0.155860220806146 75.489906 2 547 "41" 132.101827230045 132.101791381836 132.101928710938 73.692786 61.541034 85.969068 2879676651.25769 11246418620.7629 449625696 725219274.134578 1 31.3787225908562 2 "LCMSMS_1.mzML" 419 1 1338 616 612 83.64567 132.10188293457 0.421678689232093 84.193392 2 616 "47" 137.045578757527 136.940017700195 137.045684814453 126.956946 114.406068 134.058318 1914326353.43818 7149870134.39123 339347296 497573209.284211 1 34.3024850459489 1 "LCMSMS_2.mzML" 33 1 746 901 900 121.56708 137.045669555664 0.662539701371764 121.837692 1 901 "47" 137.045578757527 136.940017700195 137.045684814453 126.956946 114.406068 134.058318 1914326353.43818 7149870134.39123 339347296 497573209.284211 1 34.3024850459489 1 "LCMSMS_2.mzML" 33 1 802 968 966 130.031346 137.045639038086 0.439857741094926 130.377228 1 968 "47" 137.045566562938 136.940063476562 137.045700073242 127.214454 114.599184 134.305698 1915210414.20602 7166794961.02732 329832000 497541013.247428 1 34.3761130337665 2 "LCMSMS_1.mzML" 425 1 1577 903 900 121.840812 137.045669555664 0.751521765321877 122.29704 2 903 "47" 137.045566562938 136.940063476562 137.045700073242 127.214454 114.599184 134.305698 1915210414.20602 7166794961.02732 329832000 497541013.247428 1 34.3761130337665 2 "LCMSMS_1.mzML" 425 1 1641 980 978 131.936568 137.045623779297 0.417498795184589 132.282558 2 980 "48" 138.05471057982 138.052383422852 138.055068969727 50.6971758 38.6530368 62.924034 614475732.29169 2503538675.26591 138406064 165068126.157169 1 29.1085169494046 1 "LCMSMS_2.mzML" 36 0.478583762215561 265 323 318 46.161033 138.054763793945 0.385456784658412 46.8046212 1 323 "48" 138.05471057982 138.052383422852 138.055068969727 50.6971758 38.6530368 62.924034 614475732.29169 2503538675.26591 138406064 165068126.157169 1 29.1085169494046 1 "LCMSMS_2.mzML" 36 0.926032123629646 270 329 324 46.926273 138.05485534668 1.04861948291394 47.539992 1 329 "48" 138.05471057982 138.052383422852 138.055068969727 50.6971758 38.6530368 62.924034 614475732.29169 2503538675.26591 138406064 165068126.157169 1 29.1085169494046 1 "LCMSMS_2.mzML" 36 1 291 355 354 50.6971758 138.054748535156 0.27492966828249 50.9677686 1 355 "48" 138.05471057982 138.052383422852 138.055068969727 50.6971758 38.6530368 62.924034 614475732.29169 2503538675.26591 138406064 165068126.157169 1 29.1085169494046 1 "LCMSMS_2.mzML" 36 0.982863487460479 347 422 420 59.113914 138.054809570312 0.717038133786177 59.477268 1 422 "48" 138.054722947516 138.05241394043 138.055023193359 50.8435338 38.7940218 63.078168 631841301.098288 2571978291.93546 140431120 169764319.737575 1 29.2064090414621 2 "LCMSMS_1.mzML" 428 0.449226243412885 1094 323 318 46.2952926 138.054809570312 0.627452613468721 46.9377588 2 323 "48" 138.054722947516 138.05241394043 138.055023193359 50.8435338 38.7940218 63.078168 631841301.098288 2571978291.93546 140431120 169764319.737575 1 29.2064090414621 2 "LCMSMS_1.mzML" 428 0.682440289459046 1096 326 324 47.0589156 138.054809570312 0.627452613468721 47.4072606 2 326 "48" 138.054722947516 138.05241394043 138.055023193359 50.8435338 38.7940218 63.078168 631841301.098288 2571978291.93546 140431120 169764319.737575 1 29.2064090414621 2 "LCMSMS_1.mzML" 428 1 1135 373 372 53.1376686 138.054824829102 0.73797971994302 53.408286 2 373 "48" 138.054722947516 138.05241394043 138.055023193359 50.8435338 38.7940218 63.078168 631841301.098288 2571978291.93546 140431120 169764319.737575 1 29.2064090414621 2 "LCMSMS_1.mzML" 428 0.891554874127874 1190 439 438 61.541034 138.054779052734 0.406398400520122 61.811526 2 439 "49" 138.048727400006 138.017150878906 138.049011230469 126.956946 114.406068 134.058318 107319384.367588 399179027.020378 19350734 27741080.6360187 1 28.7232463589518 1 "LCMSMS_2.mzML" 35 0.786277688323535 764 922 918 123.896694 138.048767089844 0.287506005368198 124.445286 1 922 "49" 138.048704393746 138.017150878906 138.049011230469 126.441198 114.599184 134.305698 108751663.360006 405340993.012011 18617462 28101051.9066502 1 30.0539027494402 2 "LCMSMS_1.mzML" 427 0.796822033254558 1598 928 924 124.941198 138.048797607422 0.67522311432569 125.455416 2 928 "51" 140.067802644286 140.001693725586 140.115173339844 46.161033 34.0415226 58.3416642 170011285.612119 677292518.463321 32451352 44271770.7647804 1 30.5218137136917 1 "LCMSMS_2.mzML" 38 1 236 289 288 42.4292958 140.068130493164 2.34064411904564 42.6998922 1 289 "51" 140.06784640212 140.001708984375 140.070831298828 46.2952926 34.1913918 58.478901 174282446.190803 693996060.277404 31643056 45478430.4205372 1 30.1832371220605 2 "LCMSMS_1.mzML" 430 1 1078 304 300 44.0806488 140.068084716797 1.70142315424764 44.603985 2 304 "62" 146.117395027245 146.059860229492 146.117706298828 46.161033 34.0415226 58.3416642 350065739.303727 1430162604.80913 80693104 94428602.6029855 1 33.7767431593175 1 "LCMSMS_2.mzML" 44 1 235 287 282 41.6846646 146.117492675781 0.668288238413146 42.3093822 1 287 "62" 146.117395027245 146.059860229492 146.117706298828 46.161033 34.0415226 58.3416642 350065739.303727 1430162604.80913 80693104 94428602.6029855 1 33.7767431593175 1 "LCMSMS_2.mzML" 44 0.983625855342406 292 356 354 50.6971758 146.117309570312 0.584851189071573 51.0603918 1 356 "62" 146.117397226717 146.059753417969 146.117523193359 46.2952926 34.1913918 58.478901 360505243.328733 1471239946.33743 77646192 97362749.5715012 1 33.2168018572526 2 "LCMSMS_1.mzML" 435 1 1084 311 306 44.7995376 146.117416381836 0.131094031138655 45.406614 2 311 "62" 146.117397226717 146.059753417969 146.117523193359 46.2952926 34.1913918 58.478901 360505243.328733 1471239946.33743 77646192 97362749.5715012 1 33.2168018572526 2 "LCMSMS_1.mzML" 435 0.837758373655053 1140 379 378 53.9081688 146.117370605469 0.182190821016718 54.1786398 2 379 "63" 147.043849698061 147.043823242188 147.044082641602 70.461672 58.3416642 82.686066 59873868.2933967 239668812.755738 11942972 15832587.122642 1 29.5481682756099 1 "LCMSMS_2.mzML" 45 0.933453799267343 412 500 498 68.984166 147.043823242188 0.179918260382272 69.347514 1 500 "63" 147.043849698061 147.043823242188 147.044082641602 70.461672 58.3416642 82.686066 59873868.2933967 239668812.755738 11942972 15832587.122642 1 29.5481682756099 1 "LCMSMS_2.mzML" 45 0.932823700733781 415 503 498 68.984166 147.043853759766 0.0276224030842009 69.59589 1 503 "63" 147.043853467423 147.043792724609 147.044189453125 70.627524 58.478901 82.86993 61758656.3632741 246603023.759954 12443612 16291828.4445734 1 30.2777802208876 2 "LCMSMS_1.mzML" 436 0.988002630523906 1239 497 492 68.393532 147.043838500977 0.101782193880233 69.033138 2 497 "63" 147.043853467423 147.043792724609 147.044189453125 70.627524 58.478901 82.86993 61758656.3632741 246603023.759954 12443612 16291828.4445734 1 30.2777802208876 2 "LCMSMS_1.mzML" 436 0.980928808379244 1241 500 498 69.154026 147.043838500977 0.101782193880233 69.517518 2 500 "66" 148.042683925669 148.039047241211 148.047088623047 64.427298 51.4450368 77.267322 54935005.6176214 205821097.687204 6768361.5 13161064.5222934 1 23.5355240524895 1 "LCMSMS_2.mzML" 47 1 359 436 432 60.634806 148.042587280273 0.652821154739326 61.178016 1 436 "66" 148.042721958059 148.038986206055 148.047119140625 64.605414 52.3652958 77.474424 58447146.6341686 220334578.529236 8228312 14115433.6753709 1 23.8773430863274 2 "LCMSMS_1.mzML" 438 1 1194 443 438 61.541034 148.042556762695 1.1158627820936 62.184492 2 443 "67" 149.026338801704 149.026229858398 149.026382446289 91.18956 78.808182 103.89993 1698958704.63737 6840419077.33234 349382368 436967869.633165 1 31.7357588758856 1 "LCMSMS_2.mzML" 49 0.840255867615411 605 731 726 98.311686 149.026306152344 0.219084497676219 98.956014 1 731 "67" 149.026337703886 149.026229858398 149.026382446289 91.376562 78.998916 104.102922 1669137911.63194 6717727255.45554 353652704 429749452.797022 1 31.8010283688846 2 "LCMSMS_1.mzML" 440 0.835356522321461 1434 731 726 98.516814 149.026321411133 0.109328008331516 99.1614 2 731 "68" 150.058153535588 150.058074951172 150.076126098633 62.924034 50.6971758 75.78993 495190716.923188 1984294720.42183 111902200 129689299.71264 1 32.4229937385997 1 "LCMSMS_2.mzML" 52 1 361 439 438 61.39704 150.058166503906 0.0864219478424959 61.66767 1 439 "68" 150.058153535588 150.058074951172 150.076126098633 62.924034 50.6971758 75.78993 495190716.923188 1984294720.42183 111902200 129689299.71264 1 32.4229937385997 1 "LCMSMS_2.mzML" 52 0.910779902061608 416 505 504 69.717042 150.058135986328 0.116949727777665 69.987654 1 505 "68" 150.05818311751 150.05810546875 150.112197875977 63.078168 51.5947758 75.972048 489162028.86604 1955440482.1514 110502712 127675119.950593 1 32.3166012953219 2 "LCMSMS_1.mzML" 443 1 1195 445 444 62.309778 150.058135986328 0.314086049683708 62.58027 2 445 "68" 150.05818311751 150.05810546875 150.112197875977 63.078168 51.5947758 75.972048 489162028.86604 1955440482.1514 110502712 127675119.950593 1 32.3166012953219 2 "LCMSMS_1.mzML" 443 0.899887678060438 1250 511 510 70.627524 150.05810546875 0.517457685211921 70.898028 2 511 "72" 153.040721562011 153.040328979492 153.127136230469 84.215802 71.233434 97.518552 378180516.546928 1464012428.05327 43489432 90324120.3805518 1 27.0389212210695 1 "LCMSMS_2.mzML" 56 1 490 593 588 80.361672 153.040512084961 1.36876674481465 81.033882 1 593 "72" 153.040721562011 153.040328979492 153.127136230469 84.215802 71.233434 97.518552 378180516.546928 1464012428.05327 43489432 90324120.3805518 1 27.0389212210695 1 "LCMSMS_2.mzML" 56 1 548 663 660 89.6403 153.040344238281 2.46551196382807 90.100398 1 663 "72" 153.040729486174 153.040313720703 153.127227783203 84.41529 72.171048 98.516814 392832685.737142 1503771745.57658 43307568 92667185.7719834 1 26.9622873990181 2 "LCMSMS_1.mzML" 447 1 1318 592 588 80.555406 153.040512084961 1.42054480190384 81.122028 2 592 "72" 153.040729486174 153.040313720703 153.127227783203 84.41529 72.171048 98.516814 392832685.737142 1503771745.57658 43307568 92667185.7719834 1 26.9622873990181 2 "LCMSMS_1.mzML" 447 1 1375 661 660 89.831544 153.04035949707 2.41758585847294 90.102054 2 661 "72" 153.040729486174 153.040313720703 153.127227783203 84.41529 72.171048 98.516814 392832685.737142 1503771745.57658 43307568 92667185.7719834 1 26.9622873990181 2 "LCMSMS_1.mzML" 447 1 1430 727 726 98.516814 153.040557861328 1.12143248493311 98.787414 2 727 "75" 156.076172444314 156.026412963867 156.076797485352 47.662548 35.592657 62.153292 464536829.199627 1527695056.37191 54058324 95052219.9582988 1 19.4699191880937 1 "LCMSMS_2.mzML" 59 0.672380618767158 247 302 300 43.9150368 156.076675415039 3.222597768605 44.278287 1 302 "75" 156.076172444314 156.026412963867 156.076797485352 47.662548 35.592657 62.153292 464536829.199627 1527695056.37191 54058324 95052219.9582988 1 19.4699191880937 1 "LCMSMS_2.mzML" 59 0.71122543687701 250 305 300 43.9150368 156.076675415039 3.222597768605 44.5133742 1 305 "75" 156.076172444314 156.026412963867 156.076797485352 47.662548 35.592657 62.153292 464536829.199627 1527695056.37191 54058324 95052219.9582988 1 19.4699191880937 1 "LCMSMS_2.mzML" 59 1 306 373 372 52.9810356 156.076614379883 2.83153771572103 53.2516788 1 373 "75" 156.076172444314 156.026412963867 156.076797485352 47.662548 35.592657 62.153292 464536829.199627 1527695056.37191 54058324 95052219.9582988 1 19.4699191880937 1 "LCMSMS_2.mzML" 59 1 362 440 438 61.39704 156.076599121094 2.73377270250004 61.760394 1 440 "75" 156.07623784067 156.026504516602 156.076812744141 48.5632728 36.4997796 62.309778 489345708.143109 1618269928.56375 57025944 100794751.690022 1 19.8260786354117 2 "LCMSMS_1.mzML" 450 0.689159500011442 1076 302 300 44.0806488 156.076690673828 2.9013587500534 44.445024 2 302 "75" 156.07623784067 156.026504516602 156.076812744141 48.5632728 36.4997796 62.309778 489345708.143109 1618269928.56375 57025944 100794751.690022 1 19.8260786354117 2 "LCMSMS_1.mzML" 450 0.737802126994146 1080 307 306 44.7995376 156.076675415039 2.80359377779621 45.0700188 2 307 "75" 156.07623784067 156.026504516602 156.076812744141 48.5632728 36.4997796 62.309778 489345708.143109 1618269928.56375 57025944 100794751.690022 1 19.8260786354117 2 "LCMSMS_1.mzML" 450 1 1136 374 372 53.1376686 156.076644897461 2.60806383328182 53.501001 2 374 "75" 156.07623784067 156.026504516602 156.076812744141 48.5632728 36.4997796 62.309778 489345708.143109 1618269928.56375 57025944 100794751.690022 1 19.8260786354117 2 "LCMSMS_1.mzML" 450 1 1196 446 444 62.309778 156.076553344727 2.02147399973867 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170.092219372272 170.092147827148 170.092391967773 61.541034 47.814411 75.21942 273152224.186267 864038787.649619 26239910 52420066.2262864 1 18.6885917608649 2 "LCMSMS_1.mzML" 464 1 1207 459 456 63.848922 170.092193603516 0.151498739048505 64.292004 2 459 "97" 170.092219372272 170.092147827148 170.092391967773 61.541034 47.814411 75.21942 273152224.186267 864038787.649619 26239910 52420066.2262864 1 18.6885917608649 2 "LCMSMS_1.mzML" 464 0.767818411875926 1267 531 528 72.943668 170.092163085938 0.330916576252497 73.38288 2 531 "106" 178.057265428919 177.960739135742 178.058578491211 45.3966672 33.2788968 57.5697876 107208995.879736 426351769.726465 20264748 27837870.2038831 1 30.7664610327479 1 "LCMSMS_2.mzML" 79 1 242 296 294 43.1829192 178.058502197266 6.94590217257655 43.5352578 1 296 "106" 178.057362357306 177.960906982422 178.107238769531 45.5280288 33.428391 57.7060356 109199679.276284 434620185.015327 20406868 28448042.0351455 1 30.2351177663392 2 "LCMSMS_1.mzML" 471 1 1073 298 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401365113.656841 15068271 22203236.922462 1 14.4446067244824 1 "LCMSMS_2.mzML" 142 1 731 883 882 119.18757 229.154479980469 0.143197209237207 119.458086 1 883 "205" 229.154449268435 229.154312133789 229.154541015625 110.559792 95.269182 124.172436 136594249.670351 415648959.493502 15740821 22893882.9576004 1 14.4976132440909 2 "LCMSMS_1.mzML" 533 1 1453 754 750 101.700294 229.154495239258 0.200610647606269 102.250902 2 754 "205" 229.154449268435 229.154312133789 229.154541015625 110.559792 95.269182 124.172436 136594249.670351 415648959.493502 15740821 22893882.9576004 1 14.4976132440909 2 "LCMSMS_1.mzML" 533 0.89031814100289 1488 796 792 107.36631 229.154403686523 0.19891349284694 107.917278 2 796 "205" 229.154449268435 229.154312133789 229.154541015625 110.559792 95.269182 124.172436 136594249.670351 415648959.493502 15740821 22893882.9576004 1 14.4976132440909 2 "LCMSMS_1.mzML" 533 0.90684767610572 1506 818 816 110.559792 229.154434204102 0.0657387793625367 110.923284 2 818 "205" 229.154449268435 229.154312133789 229.154541015625 110.559792 95.269182 124.172436 136594249.670351 415648959.493502 15740821 22893882.9576004 1 14.4976132440909 2 "LCMSMS_1.mzML" 533 1 1560 883 882 119.375448 229.154479980469 0.134023290864068 119.646054 2 883 "206" 230.140207062093 230.095596313477 230.157791137695 116.806434 103.89993 129.271086 67716738.1646327 225634080.482977 12407130 14112946.2443414 1 12.0877451562893 1 "LCMSMS_2.mzML" 143 0.486337768381168 695 839 834 112.786446 230.138534545898 7.26737937648595 113.433918 1 839 "206" 230.140207062093 230.095596313477 230.157791137695 116.806434 103.89993 129.271086 67716738.1646327 225634080.482977 12407130 14112946.2443414 1 12.0877451562893 1 "LCMSMS_2.mzML" 143 0.565414375466082 751 907 906 122.344698 230.138412475586 7.79779652548532 122.615214 1 907 "206" 230.140184358908 230.095565795898 230.157760620117 116.993448 104.102922 129.525558 68937760.4585354 228603859.86356 12306523 14276101.9804141 1 11.9986423786368 2 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131.148558 118.583076 134.305698 163151158.343899 484163165.256014 29294412 42055243.0047838 1 30.557814501113 2 "LCMSMS_1.mzML" 536 1 1608 940 936 126.441198 231.169860839844 1.74325167298274 126.99816 2 940 "214" 233.149205713464 233.112808227539 233.149353027344 66.710418 54.5086626 93.504684 318789553.911219 700781702.247507 24828856 36633118.5455762 1 13.2495812737991 1 "LCMSMS_2.mzML" 149 1 354 430 426 59.8657836 233.149276733398 0.304611521531101 60.41451 1 430 "214" 233.149205713464 233.112808227539 233.149353027344 66.710418 54.5086626 93.504684 318789553.911219 700781702.247507 24828856 36633118.5455762 1 13.2495812737991 1 "LCMSMS_2.mzML" 149 1 413 501 498 68.984166 233.149154663086 0.218960120613038 69.422898 1 501 "214" 233.149205713464 233.112808227539 233.149353027344 66.710418 54.5086626 93.504684 318789553.911219 700781702.247507 24828856 36633118.5455762 1 13.2495812737991 1 "LCMSMS_2.mzML" 149 1 471 571 570 78.035046 233.149139404297 0.284406575881055 78.305538 1 571 "214" 233.149205713464 233.112808227539 233.149353027344 66.710418 54.5086626 93.504684 318789553.911219 700781702.247507 24828856 36633118.5455762 1 13.2495812737991 1 "LCMSMS_2.mzML" 149 0.94350103628384 527 638 636 86.547678 233.149337768555 0.56639734260317 86.911908 1 638 "214" 233.149131076496 233.04150390625 233.149322509766 67.634034 54.6427758 93.704046 328102441.934711 721867800.0539 25694922 36994959.4750122 1 13.0379495102723 2 "LCMSMS_1.mzML" 540 1 1183 430 426 60.003786 233.149291992188 0.69018353444396 60.54639 2 430 "214" 233.149131076496 233.04150390625 233.149322509766 67.634034 54.6427758 93.704046 328102441.934711 721867800.0539 25694922 36994959.4750122 1 13.0379495102723 2 "LCMSMS_1.mzML" 540 1 1244 503 498 69.154026 233.14924621582 0.493844105786682 69.74364 2 503 "214" 233.149131076496 233.04150390625 233.149322509766 67.634034 54.6427758 93.704046 328102441.934711 721867800.0539 25694922 36994959.4750122 1 13.0379495102723 2 "LCMSMS_1.mzML" 540 1 1300 571 570 78.227304 233.149185180664 0.232058200910312 78.49779 2 571 "214" 233.149131076496 233.04150390625 233.149322509766 67.634034 54.6427758 93.704046 328102441.934711 721867800.0539 25694922 36994959.4750122 1 13.0379495102723 2 "LCMSMS_1.mzML" 540 0.926008456943044 1355 637 636 86.744814 233.14924621582 0.493844105786682 87.015312 2 637 "234" 244.953385254716 244.896118164062 245.043228149414 40.9547952 28.2062742 52.9810356 16037222.3783712 64899256.6117073 3590265.25 4242185.37986366 1 12.6030181737188 1 "LCMSMS_2.mzML" 162 0.881349316806368 219 268 264 39.4231566 244.953887939453 2.05216489084812 39.972006 1 268 "234" 244.953869913692 244.896194458008 245.030487060547 41.0984136 28.3160286 53.1376686 15496382.1927917 62791898.5729703 3460913.25 4097876.20121155 1 14.4994252113539 2 "LCMSMS_1.mzML" 553 0.923443194027494 1053 274 270 40.331784 244.953842163086 0.11328911160655 40.8834882 2 274 "235" 245.07657810262 245.058502197266 245.113082885742 83.441172 71.233434 95.851296 130107908.671788 506813267.729398 28372734 33047728.9500919 1 24.1571487502111 1 "LCMSMS_2.mzML" 163 1 502 608 606 82.686066 245.076446533203 0.536850227266776 83.03208 1 608 "235" 245.076612709839 245.045013427734 245.113418579102 83.64567 71.396808 96.141564 133327487.129729 519799854.462329 30575682 33749558.6230221 1 24.4576476339533 2 "LCMSMS_1.mzML" 554 1 1326 602 600 82.10931 245.076461791992 0.615798647494415 82.455288 2 602 "238" 246.144917517526 246.144378662109 246.19221496582 56.048412 44.6336652 69.717042 148350049.60707 333143139.887778 13887742 21615823.5963323 1 10.4096882269271 1 "LCMSMS_2.mzML" 164 0.756803098694239 273 333 330 47.662548 246.14453125 1.56926874746986 48.1182612 1 333 "238" 246.144952248507 246.144378662109 246.192169189453 56.1655458 44.7995376 69.864534 150762013.014634 333732277.248357 14014453 21754808.112732 1 10.2385155603447 2 "LCMSMS_1.mzML" 555 0.750716423305217 1102 333 330 47.814411 246.144577026367 1.52439502082907 48.2713692 2 333 "241" 247.12854349772 247.128021240234 247.147720336914 62.924034 46.161033 76.520544 186718983.225859 543409637.353309 22974248 29857098.1514643 1 17.754422227286 1 "LCMSMS_2.mzML" 165 0.821741670840677 269 328 324 46.926273 247.128524780273 0.0757397186380841 47.46063 1 328 "241" 247.12854349772 247.128021240234 247.147720336914 62.924034 46.161033 76.520544 186718983.225859 543409637.353309 22974248 29857098.1514643 1 17.754422227286 1 "LCMSMS_2.mzML" 165 0.938635147966783 314 382 378 53.7376638 247.128555297852 0.0477489633776442 54.289368 1 382 "241" 247.12854349772 247.128021240234 247.147720336914 62.924034 46.161033 76.520544 186718983.225859 543409637.353309 22974248 29857098.1514643 1 17.754422227286 1 "LCMSMS_2.mzML" 165 0.857111083112714 374 454 450 62.924034 247.128494262695 0.199228400653812 63.463008 1 454 "241" 247.128575677978 247.128280639648 247.147811889648 63.078168 46.2952926 76.72203 189794217.078864 544626514.394032 22367226 29464768.2391851 1 17.2907539558148 2 "LCMSMS_1.mzML" 556 0.814422484596901 1098 328 324 47.0589156 247.128570556641 0.0207233699446665 47.594502 2 328 "241" 247.128575677978 247.128280639648 247.147811889648 63.078168 46.2952926 76.72203 189794217.078864 544626514.394032 22367226 29464768.2391851 1 17.2907539558148 2 "LCMSMS_1.mzML" 556 0.888295194342072 1146 386 384 54.6427758 247.12841796875 0.638166699621889 55.007136 2 386 "241" 247.128575677978 247.128280639648 247.147811889648 63.078168 46.2952926 76.72203 189794217.078864 544626514.394032 22367226 29464768.2391851 1 17.2907539558148 2 "LCMSMS_1.mzML" 556 0.981696979641786 1209 461 456 63.848922 247.128540039062 0.144212035880111 64.478262 2 461 "246" 249.094795122248 248.998840332031 249.108001708984 43.9150368 31.7040216 56.7980382 181288728.896844 694915682.737233 30663236 43807350.0510286 1 23.5096840518923 1 "LCMSMS_2.mzML" 167 0.974841450728785 238 291 288 42.4292958 249.095626831055 3.33892486946568 42.87426 1 291 "246" 249.094786329156 248.99885559082 249.108108520508 44.0806488 31.850268 56.9384052 188342757.475762 722605329.15557 31173768 45742421.0002743 1 23.6562441549647 2 "LCMSMS_1.mzML" 558 0.972305308606495 1063 286 282 41.826645 249.095642089844 3.43548213316374 42.3608646 2 286 "254" 253.152010413701 253.151672363281 253.179840087891 130.794318 119.18757 134.058318 26945261.0609135 75957155.4407699 5148614 7002890.33519098 1 23.4753344450044 1 "LCMSMS_2.mzML" 173 0.90027841033975 792 956 954 128.497464 253.151809692383 0.792888502700217 128.861796 1 956 "254" 253.152005957588 253.151718139648 253.17985534668 131.148558 118.583076 134.305698 26724378.1672575 76291898.3275723 4978996.5 6914639.34797795 1 22.6485160038881 2 "LCMSMS_1.mzML" 564 0.937362849422515 1622 957 954 128.75019 253.151733398438 1.07666202029397 129.21015 2 957 "268" 260.159953818855 260.123596191406 260.16015625 64.427298 51.4450368 81.93093 320548464.758472 960174798.236189 29805776 53973104.7180472 1 16.7829371574389 1 "LCMSMS_2.mzML" 182 0.847235770572558 349 424 420 59.113914 260.160125732422 0.66079949927416 59.6453988 1 424 "268" 260.159953818855 260.123596191406 260.16015625 64.427298 51.4450368 81.93093 320548464.758472 960174798.236189 29805776 53973104.7180472 1 16.7829371574389 1 "LCMSMS_2.mzML" 182 0.924330695607273 383 465 462 64.427298 260.160003662109 0.19158696018755 64.867014 1 465 "268" 260.159953818855 260.123596191406 260.16015625 64.427298 51.4450368 81.93093 320548464.758472 960174798.236189 29805776 53973104.7180472 1 16.7829371574389 1 "LCMSMS_2.mzML" 182 0.914064038327345 407 494 492 68.244408 260.160034179688 0.308890094959202 68.608668 1 494 "268" 260.159953818855 260.123596191406 260.16015625 64.427298 51.4450368 81.93093 320548464.758472 960174798.236189 29805776 53973104.7180472 1 16.7829371574389 1 "LCMSMS_2.mzML" 182 0.841126437434894 441 535 534 73.529172 260.160125732422 0.66079949927416 73.799652 1 535 "268" 260.159953818855 260.123596191406 260.16015625 64.427298 51.4450368 81.93093 320548464.758472 960174798.236189 29805776 53973104.7180472 1 16.7829371574389 1 "LCMSMS_2.mzML" 182 0.55749869514057 468 567 564 77.267322 260.160034179688 0.308890094959202 77.726148 1 567 "268" 260.159953818855 260.123596191406 260.16015625 64.427298 51.4450368 81.93093 320548464.758472 960174798.236189 29805776 53973104.7180472 1 16.7829371574389 1 "LCMSMS_2.mzML" 182 0.946893122380285 496 601 600 81.93093 260.160095214844 0.543496364502507 82.20144 1 601 "268" 260.159937611038 260.123565673828 260.16015625 64.605414 51.5947758 82.10931 330076712.097276 984632402.645578 30945970 54743264.9288749 1 16.4669441994783 2 "LCMSMS_1.mzML" 572 0.821830289582688 1163 406 402 56.9384052 260.16015625 0.840402113981948 57.4883808 2 406 "268" 260.159937611038 260.123565673828 260.16015625 64.605414 51.5947758 82.10931 330076712.097276 984632402.645578 30945970 54743264.9288749 1 16.4669441994783 2 "LCMSMS_1.mzML" 572 0.851588855173982 1178 424 420 59.2511508 260.160125732422 0.723098971902377 59.783622 2 424 "268" 260.159937611038 260.123565673828 260.16015625 64.605414 51.5947758 82.10931 330076712.097276 984632402.645578 30945970 54743264.9288749 1 16.4669441994783 2 "LCMSMS_1.mzML" 572 0.933128174347517 1222 477 474 66.147648 260.160064697266 0.488492687743234 66.587394 2 477 "268" 260.159937611038 260.123565673828 260.16015625 64.605414 51.5947758 82.10931 330076712.097276 984632402.645578 30945970 54743264.9288749 1 16.4669441994783 2 "LCMSMS_1.mzML" 572 0.903572450801527 1238 496 492 68.393532 260.160064697266 0.488492687743234 68.940384 2 496 "268" 260.159937611038 260.123565673828 260.16015625 64.605414 51.5947758 82.10931 330076712.097276 984632402.645578 30945970 54743264.9288749 1 16.4669441994783 2 "LCMSMS_1.mzML" 572 0.690560642146632 1282 549 546 75.21942 260.160034179688 0.371189545663663 75.659004 2 549 "268" 260.159937611038 260.123565673828 260.16015625 64.605414 51.5947758 82.10931 330076712.097276 984632402.645578 30945970 54743264.9288749 1 16.4669441994783 2 "LCMSMS_1.mzML" 572 0.546970369281507 1296 566 564 77.474424 260.159973144531 0.136583261504521 77.83902 2 566 "278" 263.194464580713 263.105407714844 263.196166992188 74.297424 62.924034 85.770306 119933218.572382 405163218.56135 25959554 28271834.5936298 1 18.3735788635792 1 "LCMSMS_2.mzML" 187 1 420 509 504 69.717042 263.196014404297 5.88851131945123 70.340268 1 509 "278" 263.194591006946 263.105438232422 263.196136474609 74.45592 63.078168 85.969068 127296971.737416 432940127.545569 27733744 30178065.3075823 1 18.474001566198 2 "LCMSMS_1.mzML" 577 1 1248 508 504 69.864534 263.196075439453 5.64005704320773 70.412256 2 508 "282" 265.07194783613 264.972778320312 265.121490478516 46.161033 33.2788968 58.3416642 56738949.5438045 211537347.775767 8726244 13582517.3423529 1 21.9005220232964 1 "LCMSMS_2.mzML" 190 0.556694264486346 230 281 276 40.9547952 265.069580078125 8.93251068163562 41.5643712 1 281 "282" 265.072207618208 264.972686767578 265.121154785156 46.2952926 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335.127868652344 37.1197878 23.8289076 52.214286 59047325.8093013 199835648.999696 21831216 11703942.4017095 1 16.4685768965563 1 "LCMSMS_2.mzML" 276 0.621537115066523 203 249 246 37.1197878 335.073364257812 4.95863818582275 37.5783708 1 249 "479" 347.191936720949 347.163940429688 347.200439453125 78.035046 56.048412 91.18956 141479475.291894 335874119.345662 12934546 17264287.2499865 1 12.4704020090852 1 "LCMSMS_2.mzML" 290 1 346 421 420 59.113914 347.192047119141 0.317974525834864 59.384421 1 421 "479" 347.191936720949 347.163940429688 347.200439453125 78.035046 56.048412 91.18956 141479475.291894 335874119.345662 12934546 17264287.2499865 1 12.4704020090852 1 "LCMSMS_2.mzML" 290 1 401 487 486 67.47903 347.192077636719 0.40587281752108 67.749528 1 487 "479" 347.191936720949 347.163940429688 347.200439453125 78.035046 56.048412 91.18956 141479475.291894 335874119.345662 12934546 17264287.2499865 1 12.4704020090852 1 "LCMSMS_2.mzML" 290 1 456 553 552 75.78993 347.19189453125 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