Mercurial > repos > workflow4metabolomics > skyline2isocor
changeset 1:cdb4564fcb68 draft default tip
planemo upload for repository https://github.com/MetaboHUB-MetaToul-FluxoMet/tools_w4m commit 8ef6e3591ef837464f11000783bc4d95b2569168
| author | workflow4metabolomics |
|---|---|
| date | Thu, 28 Mar 2024 15:12:05 +0000 |
| parents | d45fffedc467 |
| children | |
| files | skyline2isocor.xml test-data/skyline_output.csv test-data/skyline_output.txt |
| diffstat | 3 files changed, 415 insertions(+), 415 deletions(-) [+] |
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--- a/skyline2isocor.xml Tue Mar 19 14:49:27 2024 +0000 +++ b/skyline2isocor.xml Thu Mar 28 15:12:05 2024 +0000 @@ -1,6 +1,6 @@ <tool id='skyline2isocor' name='Skyline2Isocor: converting skyling outputs into IsoCor inputs' version='@TOOL_VERSION@+galaxy0' profile='20.5'> <macros> - <token name='@TOOL_VERSION@'>0.3.0</token> + <token name='@TOOL_VERSION@'>1.0.0</token> </macros> <requirements> <requirement type='package' version='@TOOL_VERSION@'>skyline2isocor</requirement> @@ -18,7 +18,7 @@ </outputs> <tests> <test> - <param name='skyline_output' value='skyline_output.csv' /> + <param name='skyline_output' value='skyline_output.txt' /> <output name='isocor_input' value='test_output.tsv' /> </test> </tests>
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/skyline_output.txt Thu Mar 28 15:12:05 2024 +0000 @@ -0,0 +1,413 @@ +File Name Molecule Name Product Adduct Product Mz Total Area +1Bc.raw 2PG_3PG [M-H] 184.985664 295079 +1Cc.raw 2PG_3PG [M-H] 184.985664 43339152 +1Bc.raw 2PG_3PG [M1C13-1H] 185.989018 21721 +1Cc.raw 2PG_3PG [M1C13-1H] 185.989018 384440 +1Bc.raw 2PG_3PG [M2C13-1H] 186.992373 0 +1Cc.raw 2PG_3PG [M2C13-1H] 186.992373 20673 +1Bc.raw 2PG_3PG [M3C13-1H] 187.995728 817336 +1Cc.raw 2PG_3PG [M3C13-1H] 187.995728 717032 +1Bc.raw 6PG [M-H] 275.017358 20488444 +1Cc.raw 6PG [M-H] 275.017358 174559680 +1Bc.raw 6PG [M1C13-1H] 276.020713 1353794 +1Cc.raw 6PG [M1C13-1H] 276.020713 9204649 +1Bc.raw 6PG [M2C13-1H] 277.024067 2034893 +1Cc.raw 6PG [M2C13-1H] 277.024067 715170 +1Bc.raw 6PG [M3C13-1H] 278.027422 3868554 +1Cc.raw 6PG [M3C13-1H] 278.027422 1536649 +1Bc.raw 6PG [M4C13-1H] 279.030777 1407862 +1Cc.raw 6PG [M4C13-1H] 279.030777 80192 +1Bc.raw 6PG [M5C13-1H] 280.034132 14516783 +1Cc.raw 6PG [M5C13-1H] 280.034132 101574 +1Bc.raw 6PG [M6C13-1H] 281.037487 149455936 +1Cc.raw 6PG [M6C13-1H] 281.037487 3293361 +1Bc.raw FruBP [M-H] 338.988774 43524440 +1Cc.raw FruBP [M-H] 338.988774 343385984 +1Bc.raw FruBP [M1C13-1H] 339.992129 5018922 +1Cc.raw FruBP [M1C13-1H] 339.992129 23490898 +1Bc.raw FruBP [M2C13-1H] 340.995484 5249852 +1Cc.raw FruBP [M2C13-1H] 340.995484 7612326 +1Bc.raw FruBP [M3C13-1H] 341.998839 23203430 +1Cc.raw FruBP [M3C13-1H] 341.998839 4299920 +1Bc.raw FruBP [M4C13-1H] 343.002193 5899907 +1Cc.raw FruBP [M4C13-1H] 343.002193 15122 +1Bc.raw FruBP [M5C13-1H] 344.005548 30436672 +1Cc.raw FruBP [M5C13-1H] 344.005548 84067 +1Bc.raw FruBP [M6C13-1H] 345.008903 331211488 +1Cc.raw FruBP [M6C13-1H] 345.008903 4920671 +1Bc.raw F6P [M-H] 259.022443 7924251 +1Cc.raw F6P [M-H] 259.022443 41230904 +1Bc.raw F6P [M1C13-1H] 260.025798 162158 +1Cc.raw F6P [M1C13-1H] 260.025798 2986936 +1Bc.raw F6P [M2C13-1H] 261.029153 59431 +1Cc.raw F6P [M2C13-1H] 261.029153 243332 +1Bc.raw F6P [M3C13-1H] 262.032508 2732191 +1Cc.raw F6P [M3C13-1H] 262.032508 103702 +1Bc.raw F6P [M4C13-1H] 263.035862 172443 +1Cc.raw F6P [M4C13-1H] 263.035862 18357 +1Bc.raw F6P [M5C13-1H] 264.039217 3695150 +1Cc.raw F6P [M5C13-1H] 264.039217 0 +1Bc.raw F6P [M6C13-1H] 265.042572 47925972 +1Cc.raw F6P [M6C13-1H] 265.042572 0 +1Bc.raw Glc6P [M-H] 259.022443 5363725 +1Cc.raw Glc6P [M-H] 259.022443 109423144 +1Bc.raw Glc6P [M1C13-1H] 260.025798 50205 +1Cc.raw Glc6P [M1C13-1H] 260.025798 6682065 +1Bc.raw Glc6P [M2C13-1H] 261.029153 28468 +1Cc.raw Glc6P [M2C13-1H] 261.029153 827495 +1Bc.raw Glc6P [M3C13-1H] 262.032508 728908 +1Cc.raw Glc6P [M3C13-1H] 262.032508 124630 +1Bc.raw Glc6P [M4C13-1H] 263.035862 114192 +1Cc.raw Glc6P [M4C13-1H] 263.035862 0 +1Bc.raw Glc6P [M5C13-1H] 264.039217 5325325 +1Cc.raw Glc6P [M5C13-1H] 264.039217 0 +1Bc.raw Glc6P [M6C13-1H] 265.042572 71047344 +1Cc.raw Glc6P [M6C13-1H] 265.042572 14839 +1Bc.raw Glycerol3P [M-H] 171.006399 27313730 +1Cc.raw Glycerol3P [M-H] 171.006399 22702250 +1Bc.raw Glycerol3P [M1C13-1H] 172.009754 194608 +1Cc.raw Glycerol3P [M1C13-1H] 172.009754 226523 +1Bc.raw Glycerol3P [M2C13-1H] 173.013109 0 +1Cc.raw Glycerol3P [M2C13-1H] 173.013109 0 +1Bc.raw Glycerol3P [M3C13-1H] 174.016464 2109259 +1Cc.raw Glycerol3P [M3C13-1H] 174.016464 0 +1Bc.raw Man6P [M-H] 259.022443 7415886 +1Cc.raw Man6P [M-H] 259.022443 29522790 +1Bc.raw Man6P [M1C13-1H] 260.025798 164595 +1Cc.raw Man6P [M1C13-1H] 260.025798 1846092 +1Bc.raw Man6P [M2C13-1H] 261.029153 189478 +1Cc.raw Man6P [M2C13-1H] 261.029153 76491 +1Bc.raw Man6P [M3C13-1H] 262.032508 2058744 +1Cc.raw Man6P [M3C13-1H] 262.032508 403253 +1Bc.raw Man6P [M4C13-1H] 263.035862 210092 +1Cc.raw Man6P [M4C13-1H] 263.035862 12494 +1Bc.raw Man6P [M5C13-1H] 264.039217 2233690 +1Cc.raw Man6P [M5C13-1H] 264.039217 0 +1Bc.raw Man6P [M6C13-1H] 265.042572 25720328 +1Cc.raw Man6P [M6C13-1H] 265.042572 0 +1Bc.raw Rib1P [M-H] 229.011878 1159334 +1Cc.raw Rib1P [M-H] 229.011878 9710056 +1Bc.raw Rib1P [M1C13-1H] 230.015233 45995 +1Cc.raw Rib1P [M1C13-1H] 230.015233 153362 +1Bc.raw Rib1P [M2C13-1H] 231.018588 1315014 +1Cc.raw Rib1P [M2C13-1H] 231.018588 10469 +1Bc.raw Rib1P [M3C13-1H] 232.021943 176568 +1Cc.raw Rib1P [M3C13-1H] 232.021943 246750 +1Bc.raw Rib1P [M4C13-1H] 233.025298 596625 +1Cc.raw Rib1P [M4C13-1H] 233.025298 0 +1Bc.raw Rib1P [M5C13-1H] 234.028653 10429096 +1Cc.raw Rib1P [M5C13-1H] 234.028653 0 +1Bc.raw RibuBP [M-H] 308.978209 2230721 +1Cc.raw RibuBP [M-H] 308.978209 23132056 +1Bc.raw RibuBP [M1C13-1H] 309.981564 293094 +1Cc.raw RibuBP [M1C13-1H] 309.981564 476256 +1Bc.raw RibuBP [M2C13-1H] 310.984919 3889052 +1Cc.raw RibuBP [M2C13-1H] 310.984919 22399 +1Bc.raw RibuBP [M3C13-1H] 311.988274 821719 +1Cc.raw RibuBP [M3C13-1H] 311.988274 1036051 +1Bc.raw RibuBP [M4C13-1H] 312.991629 1959176 +1Cc.raw RibuBP [M4C13-1H] 312.991629 0 +1Bc.raw RibuBP [M5C13-1H] 313.994984 21985638 +1Cc.raw RibuBP [M5C13-1H] 313.994984 15252 +1Bc.raw CitIsocit [M-H] 191.019727 838341120 +1Cc.raw CitIsocit [M-H] 191.019727 468549376 +1Bc.raw CitIsocit [M1C13-1H] 192.023082 101047488 +1Cc.raw CitIsocit [M1C13-1H] 192.023082 108765856 +1Bc.raw CitIsocit [M2C13-1H] 193.026436 92395712 +1Cc.raw CitIsocit [M2C13-1H] 193.026436 285495552 +1Bc.raw CitIsocit [M3C13-1H] 194.029791 7150959 +1Cc.raw CitIsocit [M3C13-1H] 194.029791 109556672 +1Bc.raw CitIsocit [M4C13-1H] 195.033146 688004 +1Cc.raw CitIsocit [M4C13-1H] 195.033146 77349936 +1Bc.raw CitIsocit [M5C13-1H] 196.036501 151768 +1Cc.raw CitIsocit [M5C13-1H] 196.036501 28082652 +1Bc.raw CitIsocit [M6C13-1H] 197.039856 17839710 +1Cc.raw CitIsocit [M6C13-1H] 197.039856 23705252 +1Bc.raw Malate [M-H] 133.014247 22269720 +1Cc.raw Malate [M-H] 133.014247 391202752 +1Bc.raw Malate [M1C13-1H] 134.017602 2951479 +1Cc.raw Malate [M1C13-1H] 134.017602 92022056 +1Bc.raw Malate [M2C13-1H] 135.020957 151174 +1Cc.raw Malate [M2C13-1H] 135.020957 119120744 +1Bc.raw Malate [M3C13-1H] 136.024312 11304 +1Cc.raw Malate [M3C13-1H] 136.024312 54604696 +1Bc.raw Malate [M4C13-1H] 137.027667 15523 +1Cc.raw Malate [M4C13-1H] 137.027667 9230890 +1Bc.raw Succ [M-H] 117.019333 45289940 +1Cc.raw Succ [M-H] 117.019333 41509728 +1Bc.raw Succ [M1C13-1H] 118.022688 1848810 +1Cc.raw Succ [M1C13-1H] 118.022688 2928804 +1Bc.raw Succ [M2C13-1H] 119.026042 331868 +1Cc.raw Succ [M2C13-1H] 119.026042 2333543 +1Bc.raw Succ [M3C13-1H] 120.029397 0 +1Cc.raw Succ [M3C13-1H] 120.029397 356473 +1Bc.raw Succ [M4C13-1H] 121.032752 19201 +1Cc.raw Succ [M4C13-1H] 121.032752 18578 +1Bc.raw ADP [M-H] 426.02214 2440984576 +1Cc.raw ADP [M-H] 426.02214 2201489152 +1Bc.raw ADP [M1C13-1H] 427.025495 271398304 +1Cc.raw ADP [M1C13-1H] 427.025495 237094816 +1Bc.raw ADP [M2C13-1H] 428.02885 79139232 +1Cc.raw ADP [M2C13-1H] 428.02885 54469464 +1Bc.raw ADP [M3C13-1H] 429.032204 21046842 +1Cc.raw ADP [M3C13-1H] 429.032204 16188251 +1Bc.raw ADP [M4C13-1H] 430.035559 20803564 +1Cc.raw ADP [M4C13-1H] 430.035559 1593009 +1Bc.raw ADP [M5C13-1H] 431.038914 189281952 +1Cc.raw ADP [M5C13-1H] 431.038914 2258170 +1Bc.raw ADP [M6C13-1H] 432.042269 12261620 +1Cc.raw ADP [M6C13-1H] 432.042269 1380628 +1Bc.raw ADP [M7C13-1H] 433.045624 4199929 +1Cc.raw ADP [M7C13-1H] 433.045624 1013611 +1Bc.raw ADP [M8C13-1H] 434.048979 1020241 +1Cc.raw ADP [M8C13-1H] 434.048979 344656 +1Bc.raw ADP [M9C13-1H] 435.052333 707909 +1Cc.raw ADP [M9C13-1H] 435.052333 420721 +1Bc.raw ADP [M10C13-1H] 436.055688 286802 +1Cc.raw ADP [M10C13-1H] 436.055688 365821 +1Bc.raw ATP [M-H] 505.988471 352560256 +1Cc.raw ATP [M-H] 505.988471 2799310848 +1Bc.raw ATP [M1C13-1H] 506.991826 41379616 +1Cc.raw ATP [M1C13-1H] 506.991826 331956160 +1Bc.raw ATP [M2C13-1H] 507.99518 14031760 +1Cc.raw ATP [M2C13-1H] 507.99518 90597680 +1Bc.raw ATP [M3C13-1H] 508.998535 2838365 +1Cc.raw ATP [M3C13-1H] 508.998535 22771812 +1Bc.raw ATP [M4C13-1H] 510.00189 2316501 +1Cc.raw ATP [M4C13-1H] 510.00189 2131422 +1Bc.raw ATP [M5C13-1H] 511.005245 23784890 +1Cc.raw ATP [M5C13-1H] 511.005245 4392749 +1Bc.raw ATP [M6C13-1H] 512.0086 1430278 +1Cc.raw ATP [M6C13-1H] 512.0086 151160 +1Bc.raw ATP [M7C13-1H] 513.011955 448952 +1Cc.raw ATP [M7C13-1H] 513.011955 95579 +1Bc.raw ATP [M8C13-1H] 514.015309 139656 +1Cc.raw ATP [M8C13-1H] 514.015309 66479 +1Bc.raw ATP [M9C13-1H] 515.018664 24315 +1Cc.raw ATP [M9C13-1H] 515.018664 159731 +1Bc.raw ATP [M10C13-1H] 516.022019 824445 +1Cc.raw ATP [M10C13-1H] 516.022019 242683 +1Bc.raw CDP [M-H] 402.010906 277854432 +1Cc.raw CDP [M-H] 402.010906 180155776 +1Bc.raw CDP [M1C13-1H] 403.014261 25613546 +1Cc.raw CDP [M1C13-1H] 403.014261 17352972 +1Bc.raw CDP [M2C13-1H] 404.017616 6720281 +1Cc.raw CDP [M2C13-1H] 404.017616 4084237 +1Bc.raw CDP [M3C13-1H] 405.020971 595503 +1Cc.raw CDP [M3C13-1H] 405.020971 378573 +1Bc.raw CDP [M4C13-1H] 406.024326 822431 +1Cc.raw CDP [M4C13-1H] 406.024326 345580 +1Bc.raw CDP [M5C13-1H] 407.027681 15691563 +1Cc.raw CDP [M5C13-1H] 407.027681 874316 +1Bc.raw CDP [M6C13-1H] 408.031035 2569059 +1Cc.raw CDP [M6C13-1H] 408.031035 1719445 +1Bc.raw CDP [M7C13-1H] 409.03439 3205500 +1Cc.raw CDP [M7C13-1H] 409.03439 2595231 +1Bc.raw CDP [M8C13-1H] 410.037745 2198661 +1Cc.raw CDP [M8C13-1H] 410.037745 1984864 +1Bc.raw CDP [M9C13-1H] 411.0411 1912321 +1Cc.raw CDP [M9C13-1H] 411.0411 981080 +1Bc.raw CTP [M-H] 481.977237 97752376 +1Cc.raw CTP [M-H] 481.977237 354104640 +1Bc.raw CTP [M1C13-1H] 482.980592 9014061 +1Cc.raw CTP [M1C13-1H] 482.980592 37810844 +1Bc.raw CTP [M2C13-1H] 483.983947 2637210 +1Cc.raw CTP [M2C13-1H] 483.983947 12270652 +1Bc.raw CTP [M3C13-1H] 484.987302 493995 +1Cc.raw CTP [M3C13-1H] 484.987302 1147615 +1Bc.raw CTP [M4C13-1H] 485.990657 225668 +1Cc.raw CTP [M4C13-1H] 485.990657 374674 +1Bc.raw CTP [M5C13-1H] 486.994012 3881030 +1Cc.raw CTP [M5C13-1H] 486.994012 530041 +1Bc.raw CTP [M6C13-1H] 487.997366 321278 +1Cc.raw CTP [M6C13-1H] 487.997366 445751 +1Bc.raw CTP [M7C13-1H] 489.000721 567000 +1Cc.raw CTP [M7C13-1H] 489.000721 497650 +1Bc.raw CTP [M8C13-1H] 490.004076 436078 +1Cc.raw CTP [M8C13-1H] 490.004076 503947 +1Bc.raw CTP [M9C13-1H] 491.007431 379632 +1Cc.raw CTP [M9C13-1H] 491.007431 171234 +1Bc.raw Cytidine [M-H] 242.078245 110500024 +1Cc.raw Cytidine [M-H] 242.078245 94952984 +1Bc.raw Cytidine [M1C13-1H] 243.081599 6917021 +1Cc.raw Cytidine [M1C13-1H] 243.081599 6293648 +1Bc.raw Cytidine [M2C13-1H] 244.084954 253535 +1Cc.raw Cytidine [M2C13-1H] 244.084954 219137 +1Bc.raw Cytidine [M3C13-1H] 245.088309 91008 +1Cc.raw Cytidine [M3C13-1H] 245.088309 0 +1Bc.raw Cytidine [M4C13-1H] 246.091664 0 +1Cc.raw Cytidine [M4C13-1H] 246.091664 0 +1Bc.raw Cytidine [M5C13-1H] 247.095019 3953760 +1Cc.raw Cytidine [M5C13-1H] 247.095019 1140258 +1Bc.raw Cytidine [M6C13-1H] 248.098374 0 +1Cc.raw Cytidine [M6C13-1H] 248.098374 0 +1Bc.raw Cytidine [M7C13-1H] 249.101728 0 +1Cc.raw Cytidine [M7C13-1H] 249.101728 0 +1Bc.raw Cytidine [M8C13-1H] 250.105083 0 +1Cc.raw Cytidine [M8C13-1H] 250.105083 0 +1Bc.raw Cytidine [M9C13-1H] 251.108438 0 +1Cc.raw Cytidine [M9C13-1H] 251.108438 0 +1Bc.raw GDP [M-H] 442.017054 183419200 +1Cc.raw GDP [M-H] 442.017054 5829401 +1Bc.raw GDP [M1C13-1H] 443.020409 20590900 +1Cc.raw GDP [M1C13-1H] 443.020409 422107 +1Bc.raw GDP [M2C13-1H] 444.023764 7804884 +1Cc.raw GDP [M2C13-1H] 444.023764 92678 +1Bc.raw GDP [M3C13-1H] 445.027119 1823927 +1Cc.raw GDP [M3C13-1H] 445.027119 236742 +1Bc.raw GDP [M4C13-1H] 446.030474 2016415 +1Cc.raw GDP [M4C13-1H] 446.030474 13772 +1Bc.raw GDP [M5C13-1H] 447.033829 19619284 +1Cc.raw GDP [M5C13-1H] 447.033829 31978 +1Bc.raw GDP [M6C13-1H] 448.037183 1194784 +1Cc.raw GDP [M6C13-1H] 448.037183 26256 +1Bc.raw GDP [M7C13-1H] 449.040538 201536 +1Cc.raw GDP [M7C13-1H] 449.040538 36826 +1Bc.raw GDP [M8C13-1H] 450.043893 309616 +1Cc.raw GDP [M8C13-1H] 450.043893 43431 +1Bc.raw GDP [M9C13-1H] 451.047248 268794 +1Cc.raw GDP [M9C13-1H] 451.047248 0 +1Bc.raw GDP [M10C13-1H] 452.050603 77674 +1Cc.raw GDP [M10C13-1H] 452.050603 33280 +1Bc.raw GMP [M-H] 362.050724 131522216 +1Cc.raw GMP [M-H] 362.050724 397354 +1Bc.raw GMP [M1C13-1H] 363.054078 13938626 +1Cc.raw GMP [M1C13-1H] 363.054078 213919 +1Bc.raw GMP [M2C13-1H] 364.057433 3637522 +1Cc.raw GMP [M2C13-1H] 364.057433 0 +1Bc.raw GMP [M3C13-1H] 365.060788 606319 +1Cc.raw GMP [M3C13-1H] 365.060788 0 +1Bc.raw GMP [M4C13-1H] 366.064143 963454 +1Cc.raw GMP [M4C13-1H] 366.064143 0 +1Bc.raw GMP [M5C13-1H] 367.067498 13534815 +1Cc.raw GMP [M5C13-1H] 367.067498 0 +1Bc.raw GMP [M6C13-1H] 368.070853 134354 +1Cc.raw GMP [M6C13-1H] 368.070853 0 +1Bc.raw GMP [M7C13-1H] 369.074207 0 +1Cc.raw GMP [M7C13-1H] 369.074207 0 +1Bc.raw GMP [M8C13-1H] 370.077562 0 +1Cc.raw GMP [M8C13-1H] 370.077562 0 +1Bc.raw GMP [M9C13-1H] 371.080917 0 +1Cc.raw GMP [M9C13-1H] 371.080917 0 +1Bc.raw GMP [M10C13-1H] 372.084272 0 +1Cc.raw GMP [M10C13-1H] 372.084272 0 +1Bc.raw GTP [M-H] 442.017054 1377586 +1Cc.raw GTP [M-H] 442.017054 685898 +1Bc.raw GTP [M1C13-1H] 443.020409 169988 +1Cc.raw GTP [M1C13-1H] 443.020409 60237 +1Bc.raw GTP [M2C13-1H] 444.023764 338539 +1Cc.raw GTP [M2C13-1H] 444.023764 89532 +1Bc.raw GTP [M3C13-1H] 445.027119 15879 +1Cc.raw GTP [M3C13-1H] 445.027119 39374 +1Bc.raw GTP [M4C13-1H] 446.030474 10927 +1Cc.raw GTP [M4C13-1H] 446.030474 0 +1Bc.raw GTP [M5C13-1H] 447.033829 130142 +1Cc.raw GTP [M5C13-1H] 447.033829 25645 +1Bc.raw GTP [M6C13-1H] 448.037183 124400 +1Cc.raw GTP [M6C13-1H] 448.037183 16310 +1Bc.raw GTP [M7C13-1H] 449.040538 115268 +1Cc.raw GTP [M7C13-1H] 449.040538 4394 +1Bc.raw GTP [M8C13-1H] 450.043893 99669 +1Cc.raw GTP [M8C13-1H] 450.043893 14385 +1Bc.raw GTP [M9C13-1H] 451.047248 102146 +1Cc.raw GTP [M9C13-1H] 451.047248 44732 +1Bc.raw GTP [M10C13-1H] 452.050603 61715 +1Cc.raw GTP [M10C13-1H] 452.050603 31661 +1Bc.raw IMP [M-H] 347.039824 21731700 +1Cc.raw IMP [M-H] 347.039824 29553942 +1Bc.raw IMP [M1C13-1H] 348.043179 2046580 +1Cc.raw IMP [M1C13-1H] 348.043179 2483813 +1Bc.raw IMP [M2C13-1H] 349.046534 1102702 +1Cc.raw IMP [M2C13-1H] 349.046534 59175 +1Bc.raw IMP [M3C13-1H] 350.049889 750858 +1Cc.raw IMP [M3C13-1H] 350.049889 127272 +1Bc.raw IMP [M4C13-1H] 351.053244 798244 +1Cc.raw IMP [M4C13-1H] 351.053244 0 +1Bc.raw IMP [M5C13-1H] 352.056599 10917623 +1Cc.raw IMP [M5C13-1H] 352.056599 0 +1Bc.raw IMP [M6C13-1H] 353.059954 134071 +1Cc.raw IMP [M6C13-1H] 353.059954 0 +1Bc.raw IMP [M7C13-1H] 354.063308 102530 +1Cc.raw IMP [M7C13-1H] 354.063308 46581 +1Bc.raw IMP [M8C13-1H] 355.066663 0 +1Cc.raw IMP [M8C13-1H] 355.066663 0 +1Bc.raw IMP [M9C13-1H] 356.070018 0 +1Cc.raw IMP [M9C13-1H] 356.070018 0 +1Bc.raw IMP [M10C13-1H] 357.073373 0 +1Cc.raw IMP [M10C13-1H] 357.073373 0 +1Bc.raw UDP [M-H] 402.994922 414451744 +1Cc.raw UDP [M-H] 402.994922 701342400 +1Bc.raw UDP [M1C13-1H] 403.998277 47638556 +1Cc.raw UDP [M1C13-1H] 403.998277 115244616 +1Bc.raw UDP [M2C13-1H] 405.001632 47647284 +1Cc.raw UDP [M2C13-1H] 405.001632 59672152 +1Bc.raw UDP [M3C13-1H] 406.004987 23283766 +1Cc.raw UDP [M3C13-1H] 406.004987 28410322 +1Bc.raw UDP [M4C13-1H] 407.008341 31764274 +1Cc.raw UDP [M4C13-1H] 407.008341 5940255 +1Bc.raw UDP [M5C13-1H] 408.011696 312608064 +1Cc.raw UDP [M5C13-1H] 408.011696 8335464 +1Bc.raw UDP [M6C13-1H] 409.015051 25615516 +1Cc.raw UDP [M6C13-1H] 409.015051 716107 +1Bc.raw UDP [M7C13-1H] 410.018406 12679936 +1Cc.raw UDP [M7C13-1H] 410.018406 53200 +1Bc.raw UDP [M8C13-1H] 411.021761 962342 +1Cc.raw UDP [M8C13-1H] 411.021761 13484 +1Bc.raw UDP [M9C13-1H] 412.025116 134556 +1Cc.raw UDP [M9C13-1H] 412.025116 66458 +1Bc.raw UDPAcGlcN [M-H] 606.074295 147400880 +1Cc.raw UDPAcGlcN [M-H] 606.074295 497737888 +1Bc.raw UDPAcGlcN [M1C13-1H] 607.077649 34547192 +1Cc.raw UDPAcGlcN [M1C13-1H] 607.077649 124516552 +1Bc.raw UDPAcGlcN [M2C13-1H] 608.081004 23484704 +1Cc.raw UDPAcGlcN [M2C13-1H] 608.081004 209956608 +1Bc.raw UDPAcGlcN [M3C13-1H] 609.084359 25758670 +1Cc.raw UDPAcGlcN [M3C13-1H] 609.084359 65518868 +1Bc.raw UDPAcGlcN [M4C13-1H] 610.087714 20443204 +1Cc.raw UDPAcGlcN [M4C13-1H] 610.087714 24415836 +1Bc.raw UDPAcGlcN [M5C13-1H] 611.091069 108661952 +1Cc.raw UDPAcGlcN [M5C13-1H] 611.091069 15392614 +1Bc.raw UDPAcGlcN [M6C13-1H] 612.094424 230854064 +1Cc.raw UDPAcGlcN [M6C13-1H] 612.094424 6333184 +1Bc.raw UDPAcGlcN [M7C13-1H] 613.097779 45257816 +1Cc.raw UDPAcGlcN [M7C13-1H] 613.097779 4478011 +1Bc.raw UDPAcGlcN [M8C13-1H] 614.101133 47845764 +1Cc.raw UDPAcGlcN [M8C13-1H] 614.101133 4448550 +1Bc.raw UDPAcGlcN [M9C13-1H] 615.104488 20391152 +1Cc.raw UDPAcGlcN [M9C13-1H] 615.104488 3971238 +1Bc.raw UDPAcGlcN [M10C13-1H] 616.107843 30479670 +1Cc.raw UDPAcGlcN [M10C13-1H] 616.107843 3172275 +1Bc.raw UDPAcGlcN [M11C13-1H] 617.111198 141836016 +1Cc.raw UDPAcGlcN [M11C13-1H] 617.111198 4611530 +1Bc.raw UDPAcGlcN [M12C13-1H] 618.114553 19285690 +1Cc.raw UDPAcGlcN [M12C13-1H] 618.114553 3801463 +1Bc.raw UDPAcGlcN [M13C13-1H] 619.117908 18404962 +1Cc.raw UDPAcGlcN [M13C13-1H] 619.117908 4689228 +1Bc.raw UDPAcGlcN [M14C13-1H] 620.121262 4729885 +1Cc.raw UDPAcGlcN [M14C13-1H] 620.121262 3879133 +1Bc.raw UDPAcGlcN [M15C13-1H] 621.124617 4016577 +1Cc.raw UDPAcGlcN [M15C13-1H] 621.124617 5293326 +1Bc.raw UDPAcGlcN [M16C13-1H] 622.127972 3331716 +1Cc.raw UDPAcGlcN [M16C13-1H] 622.127972 3679576 +1Bc.raw UDPAcGlcN [M17C13-1H] 623.131327 4362360 +1Cc.raw UDPAcGlcN [M17C13-1H] 623.131327 4082185 +1Bc.raw UMP [M-H] 323.028591 492295488 +1Cc.raw UMP [M-H] 323.028591 678773184 +1Bc.raw UMP [M1C13-1H] 324.031946 54854400 +1Cc.raw UMP [M1C13-1H] 324.031946 106707688 +1Bc.raw UMP [M2C13-1H] 325.035301 48958356 +1Cc.raw UMP [M2C13-1H] 325.035301 48354456 +1Bc.raw UMP [M3C13-1H] 326.038656 24356038 +1Cc.raw UMP [M3C13-1H] 326.038656 24149268 +1Bc.raw UMP [M4C13-1H] 327.04201 34483400 +1Cc.raw UMP [M4C13-1H] 327.04201 4240274 +1Bc.raw UMP [M5C13-1H] 328.045365 354854400 +1Cc.raw UMP [M5C13-1H] 328.045365 2430849 +1Bc.raw UMP [M6C13-1H] 329.04872 27630432 +1Cc.raw UMP [M6C13-1H] 329.04872 60106 +1Bc.raw UMP [M7C13-1H] 330.052075 10287202 +1Cc.raw UMP [M7C13-1H] 330.052075 0 +1Bc.raw UMP [M8C13-1H] 331.05543 256329 +1Cc.raw UMP [M8C13-1H] 331.05543 0 +1Bc.raw UMP [M9C13-1H] 332.058785 0 +1Cc.raw UMP [M9C13-1H] 332.058785 0