#METABOLOMICS WORKBENCH araskind_20170619_185032 DATATRACK_ID:1067 STUDY_ID:ST000763 ANALYSIS_ID:AN001201 PROJECT_ID:PR000551 VERSION 1 CREATED_ON July 4, 2017, 3:38 pm #PROJECT PR:PROJECT_TITLE Untargeted and lipidomics_scleroderma_PAH PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Untargeted/lipidomics analysis PR:INSTITUTE University of Michigan PR:DEPARTMENT Internal Medicine-Cardiology PR:LABORATORY Visovatti Lab PR:LAST_NAME Visovatti PR:FIRST_NAME Scott PR:ADDRESS Ann Arbor, MI PR:EMAIL shv@med.umich.edu PR:PHONE 734-657-6917 #STUDY ST:STUDY_TITLE Untargeted metabolomics and lipidomics of scleroderma PAH discovery cohort ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY This experiment was performed using the following cohorts: 1) healthy controls, ST:STUDY_SUMMARY 2) patients with scleroderma at low risk for pulmonary hypertension, 3) pateints ST:STUDY_SUMMARY with scleroderma at high risk for pulmonary hypertension who underwent a ST:STUDY_SUMMARY catheterization and were found to have normal pressures, borderline elevated ST:STUDY_SUMMARY pressures or pulmonary arterial hypertensino (PAH). Whole blood was drawn ST:STUDY_SUMMARY directly into EDTA tubes at rest and again at peak exercise for each human ST:STUDY_SUMMARY subject. The samples were processed to plasma by MCRU and stored at -80 in the ST:STUDY_SUMMARY Biorepository. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 11 ST:TOTAL_SUBJECTS 5 #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 SU0014101 S00021257 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021258 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021259 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021260 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021261 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021262 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021263 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021264 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021265 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021266 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021267 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021268 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021269 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021270 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021271 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021272 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014104 S00021273 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021274 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021275 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021276 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021277 Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021278 Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021279 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021280 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021281 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021282 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021283 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021284 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021285 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021286 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021287 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021288 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014103 S00021289 Exercise:No | Group:Normal Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021290 Exercise:Yes | Group:Normal Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021291 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021292 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021293 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021294 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021295 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021296 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021297 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021298 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021299 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021300 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021301 Exercise:No | Group:Borderline Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021302 Exercise:Yes | Group:Borderline Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021303 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021304 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021305 Exercise:No | Group:Borderline Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021306 Exercise:Yes | Group:Borderline Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021307 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021308 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014104 S00021309 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021310 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021311 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021312 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021313 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021314 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021315 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021316 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021317 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021318 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021319 Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021320 Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021321 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021322 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021323 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021324 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021325 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021326 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021327 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021328 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021329 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021330 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021331 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021332 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021333 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021334 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021335 Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021336 Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021337 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021338 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021339 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021340 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021341 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021342 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021343 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021344 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021345 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021346 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021347 Exercise:No | Group:PAH | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021348 Exercise:Yes | Group:PAH | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021349 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021350 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021351 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021352 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021353 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014104 S00021354 Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021355 Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021356 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021357 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021358 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021359 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021360 Exercise:No | Group:PAH | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021361 Exercise:Yes | Group:PAH | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014104 S00021362 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021363 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021364 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021365 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021366 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021367 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021368 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021369 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021370 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021371 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021372 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021373 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021374 Exercise:No | Group:Borderline Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021375 Exercise:Yes | Group:Borderline Pressures | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021376 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021377 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021378 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021379 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021380 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021381 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021382 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021383 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021384 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021385 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021386 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014104 S00021387 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021388 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021389 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021390 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021391 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021392 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021393 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021394 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021395 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021396 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021397 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021398 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021399 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021400 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021401 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021402 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021403 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021404 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021405 Exercise:No | Group:LowRisk | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021406 Exercise:Yes | Group:LowRisk | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021407 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021408 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021409 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021410 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021411 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021412 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021413 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021414 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021415 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021416 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021417 Exercise:No | Group:PAH | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021418 Exercise:Yes | Group:PAH | Sex:Male | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021419 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021420 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021421 Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014103 S00021422 Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014104 S00021423 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021424 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021425 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021426 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021427 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021428 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021429 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021430 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021431 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021432 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021433 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021434 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021435 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021436 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021437 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021438 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021439 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021440 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021441 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021442 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021443 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021444 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021445 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021446 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014101 S00021447 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021448 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021449 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021450 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021451 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021452 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021453 Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014101 S00021454 Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021455 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021456 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021457 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021458 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021459 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021460 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021461 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021462 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014102 S00021463 Exercise:No | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014102 S00021464 Exercise:Yes | Group:PAH | Sex:Female | Type:Cath SUBJECT_SAMPLE_FACTORS SU0014105 S00021465 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021466 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021467 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021468 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021469 Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014104 S00021470 Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021471 Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021472 Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021473 Exercise:No | Group:LowRisk | Sex:Male | Type:Non-invasive SUBJECT_SAMPLE_FACTORS SU0014105 S00021474 Exercise:Yes | Group:LowRisk | Sex:Male | Type:Non-invasive #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area normalized MS_METABOLITE_DATA_START Samples S00021257 S00021258 S00021259 S00021260 S00021261 S00021262 S00021263 S00021264 S00021265 S00021266 S00021267 S00021268 S00021269 S00021270 S00021271 S00021272 S00021273 S00021274 S00021275 S00021276 S00021277 S00021278 S00021279 S00021280 S00021281 S00021282 S00021283 S00021284 S00021285 S00021286 S00021287 S00021288 S00021289 S00021290 S00021291 S00021292 S00021293 S00021294 S00021295 S00021296 S00021297 S00021298 S00021299 S00021300 S00021301 S00021302 S00021303 S00021304 S00021305 S00021306 S00021307 S00021308 S00021309 S00021310 S00021311 S00021312 S00021313 S00021314 S00021315 S00021316 S00021317 S00021318 S00021319 S00021320 S00021321 S00021322 S00021323 S00021324 S00021325 S00021326 S00021327 S00021328 S00021329 S00021330 S00021331 S00021332 S00021333 S00021334 S00021335 S00021336 S00021337 S00021338 S00021339 S00021340 S00021341 S00021342 S00021343 S00021344 S00021345 S00021346 S00021347 S00021348 S00021349 S00021350 S00021351 S00021352 S00021353 S00021354 S00021355 S00021356 S00021357 S00021358 S00021359 S00021360 S00021361 S00021362 S00021363 S00021364 S00021365 S00021366 S00021367 S00021368 S00021369 S00021370 S00021371 S00021372 S00021373 S00021374 S00021375 S00021376 S00021377 S00021378 S00021379 S00021380 S00021381 S00021382 S00021383 S00021384 S00021385 S00021386 S00021387 S00021388 S00021389 S00021390 S00021391 S00021392 S00021393 S00021394 S00021395 S00021396 S00021397 S00021398 S00021399 S00021400 S00021401 S00021402 S00021403 S00021404 S00021405 S00021406 S00021407 S00021408 S00021409 S00021410 S00021411 S00021412 S00021413 S00021414 S00021415 S00021416 S00021417 S00021418 S00021419 S00021420 S00021421 S00021422 S00021423 S00021424 S00021425 S00021426 S00021427 S00021428 S00021429 S00021430 S00021431 S00021432 S00021433 S00021434 S00021435 S00021436 S00021437 S00021438 S00021439 S00021440 S00021441 S00021442 S00021443 S00021444 S00021445 S00021446 S00021447 S00021448 S00021449 S00021450 S00021451 S00021452 S00021453 S00021454 S00021455 S00021456 S00021457 S00021458 S00021459 S00021460 S00021461 S00021462 S00021463 S00021464 S00021465 S00021466 S00021467 S00021468 S00021469 S00021470 S00021471 S00021472 S00021473 S00021474 Factors Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Normal Pressures | Sex:Male | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Male | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Male | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Male | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Male | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Male | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Male | Type:Cath Exercise:Yes | Group:PAH | Sex:Male | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Male | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Male | Type:Cath Exercise:Yes | Group:PAH | Sex:Male | Type:Cath Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Male | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Male | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Male | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Male | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Male | Type:Cath Exercise:Yes | Group:PAH | Sex:Male | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Normal Pressures | Sex:Female | Type:Cath Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:Yes | Group:Borderline Pressures | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:PAH | Sex:Female | Type:Cath Exercise:Yes | Group:PAH | Sex:Female | Type:Cath Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:Yes | Group:Healthy | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Female | Type:Non-invasive Exercise:No | Group:LowRisk | Sex:Male | Type:Non-invasive Exercise:Yes | Group:LowRisk | Sex:Male | Type:Non-invasive 1-METHYLADENOSINE (M+CL)- 9733 19192 46423 21664 26076 15544 10205 16884 7066 16847 16395 9564 35976 32459 23068 12765 12061 20022 13683 10110 13924 22553 17868 16359 14081 27855 11533 22747 16082 21212 15527 10898 7267 15177 11666 10866 24472 5190 5220 28512 28371 14413 13071 9989 13761 6712 18145 21395 3853 4379 18516 16683 20461 9497 18767 13513 20653 14745 15503 10160 11866 14105 20173 9335 10585 7406 22053 27780 20590 12068 22989 13009 9269 9924 7805 25139 12954 14773 18723 17465 17393 11622 23690 11960 12810 15415 11379 19843 20737 17405 12191 8408 7591 10946 10397 31951 31752 12195 22986 21164 5706 10811 15813 27131 18001 26041 29891 14529 15925 24402 16022 16839 13465 10476 9046 11315 20036 16884 3162 10846 13121 24857 22137 9556 8077 18001 14370 13120 15349 18331 21713 14663 17710 11528 10575 23106 17652 27168 23773 14369 9360 19757 11943 25476 16516 18258 23915 11926 16164 6996 14582 27435 20175 5219 12347 9808 7043 15679 16321 11144 13107 14026 15557 1-METHYLURIC ACID (2M-H)- 12199 4225 59213 30677 32995 17459 245181 16264 72545 3699 3201 11708 50629 19827 29441 4655 5431 13803 8606 5012 111064 163764 11438 11632 23821 28896 12415 17814 14700 17005 4904 2555 9862 3556 7823 8762 15109 11921 8789 42136 29138 6408 6621 7901 27194 34807 7761 7668 9190 7354 7639 4796 4425 16244 10657 45603 36428 177918 1743 30376 23193 26663 8960 7763 5865 29818 1594 85493 77526 4968 6512 2297 1816 11099 14062 70801 41227 48577 4944 4107 15411 25630 14959 12554 26101 52971 47138 27214 3837 5594 9117 61786 48608 21985 17477 17844 25536 24308 2468 2486 1-METHYLURIC ACID (M-H)- 296961 299052 298707 250424 205940 268822 164238 161231 246655 165145 231229 755614 980617 282435 233138 76902 295855 40007 160786 246180 276487 67342 265202 282802 33459 153269 299135 291286 258596 252436 317727 438032 499802 346722 237268 189329 228183 403839 444657 421643 463489 212562 230615 213863 796432 920334 227494 178827 200853 222671 411568 399984 205560 333468 366495 127516 174802 97902 409307 470142 387527 366748 410816 370907 307050 334187 1-METHYLXANTHINE (M-H)- 192350 149133 590369 508033 277711 77397 40839 47709 33491 534188 185820 159808 294956 298752 184756 41482 434363 330112 318644 6747 358250 336053 326856 302863 611895 73116 81827 10851 9921 434969 530073 1285 265445 27910 206729 201184 2223 576685 117315 7710 295037 306412 196225 21647 94564 7565 8734 20730 524707 249778 53882 233631 742457 1107832 870421 4034 382781 157008 81372 356641 423031 173969 11578 216775 186540 432343 334973 139198 234922 199353 134529 679443 622814 118521 109106 23159 47728 10317 9192 82873 53517 3844 2283 484855 136743 1768 36626 25828 197558 190697 228742 196418 3469 175438 168703 340394 241095 32749 180801 412391 465569 27289 80676 6122 268266 166793 241083 35534 16450 12619 157108 269993 291924 83556 438955 25698 484767 451090 111061 80853 186429 433477 394387 5050 119458 172081 736 4791 6624 78912 137035 229758 64545 8543 621893 145385 147873 161668 188755 282769 265947 3279 4366 164478 203421 808622 871283 254369 25205 168583 67615 68541 61589 26693 39412 32377 127377 18444 7339 4732 790517 739736 491462 484677 367579 245400 2403 16609 35276 113049 287256 20261 109146 26578 511016 492495 7676 7800 219911 224084 193066 152594 12110 585218 16294 16351 174704 251278 3132 31045 51626 282728 4951 24589 215952 260669 233792 587078 812772 357075 529258 322836 361649 184721 191186 16:0-18:0 PC (M+CL)- 9812 9535 18396 14059 12473 11120 13944 6390 13055 9736 10546 8913 4298 5579 4850 4865 10480 17241 12506 6281 10558 8843 10414 18609 10482 10268 11796 7867 4740 5729 16330 4122 23757 10928 11592 10392 5691 15647 11512 15061 11869 14597 11163 11550 3069 10640 17571 18092 10546 12753 5027 8028 14214 10739 7409 5835 9200 13345 11722 4606 8731 8072 13792 13034 8427 14498 10780 9789 11093 13470 8953 13094 12348 12372 10791 9063 10441 11377 11870 10479 14147 12526 13812 12123 11961 12564 10087 15112 11003 9260 17633 14846 7853 18018 5183 13507 7176 13102 9508 11368 9314 10336 16096 7913 9358 13570 11627 10452 10605 5066 15134 8798 13121 17503 12527 12844 6406 6013 15067 7046 16693 14523 12408 11124 9899 12754 12339 13070 9111 10829 8803 9145 10115 15542 5585 16361 8983 4621 9572 12473 14945 11893 9106 11291 12756 11233 8871 18594 8051 11538 14608 13219 12705 11440 13381 14136 7942 9343 12095 9693 9694 6884 12850 13559 14262 11080 10927 8451 10231 9713 11703 10359 10354 11607 10400 13294 10459 10365 12297 11835 9970 9911 9261 18041 11457 12907 13935 13026 6482 15580 9796 8224 3775 4436 12865 9132 9472 13044 11252 15096 13976 18:0 LYSO-PE (M-H)- 194309 308357 743558 249466 213209 132661 708824 123701 202849 151530 39846 44180 35177 115777 75578 77282 90441 211489 368320 69782 102323 81027 328618 50457 17476 190430 247080 198015 473516 46766 117590 88556 78128 348092 255766 214118 91192 85411 101759 1722852 65488 562934 332897 74798 97082 29204 34478 11819 93326 91483 60709 32574 31533 59695 885573 72235 35699 114825 184373 176988 181856 73705 142259 74190 149602 48301 95194 77201 317698 346378 423494 291026 207731 78624 115505 314469 173344 192452 20395 542659 133954 79582 202000 81344 85302 59450 21524 105400 364663 102539 74293 42264 43036 60831 31255 69277 139095 134570 211005 245752 725088 168291 201664 117871 12354 39753 311057 182519 278106 131197 38071 36235 612404 125758 525297 657936 109668 100627 168139 91497 221322 244953 223077 142504 133648 119486 210893 54910 34776 52614 534472 243726 188965 504278 324489 159517 72775 24269 311539 193284 40053 30501 30825 21732 284538 67156 141644 93904 2-DEOXY-D-GLUCOSE (M+CL)- 226105 236049 177838 207129 23034 6352 76502 162745 78037 10374 107752 134484 175096 125201 450665 18964 351076 95832 58054 195819 71837 146835 110314 143028 136393 112031 200940 330401 109970 142626 64874 103300 156403 168199 86029 534031 304159 164323 164317 596564 715364 353164 275335 66022 35391 57431 26443 347640 203034 538213 112430 396014 486430 239444 133743 149113 107305 290982 170023 75330 117857 123916 95302 258576 112384 234179 182132 410359 232939 211997 238625 169064 527106 174110 321319 47283 696716 412424 408644 177267 920268 124392 237919 49545 84787 122806 12915 75711 822225 60184 175473 136331 270492 122735 127542 308058 488117 107077 267721 110347 154297 137667 107965 160521 206361 114736 571242 144313 209459 202942 129149 292454 153291 175774 126753 108786 169497 127949 325456 196751 70303 64405 102568 60503 426379 56336 105636 390763 104292 272516 172908 139241 508045 130897 102300 174129 104986 30625 136065 245495 305236 144093 214646 144369 50850 116638 113080 79654 119280 74730 251584 94909 145158 134884 17869 20346 170336 60840 76854 146568 145560 130629 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 516260 584157 1558683 2421825 562002 479679 1469530 559278 1338251 1393233 879826 1234743 1341609 1262744 926150 433873 1372677 395665 717686 884994 10300000 1195427 999749 1096243 2366825 1672334 501435 595497 1033484 1475814 1367627 1243245 1621429 1494070 592355 344806 1508947 2004335 675328 1246798 535876 701486 1094805 1068834 21900000 426633 2098108 1304061 967132 824615 4624523 5857850 2424917 2601966 1448540 1426938 1634400 1987797 929220 796924 775752 561555 968185 1263955 1345101 1225237 824721 906087 1842997 2019042 929370 1341918 596113 668352 1086815 1050251 795482 617037 1821617 2160394 871516 1214814 1297849 1503848 531924 455895 1109654 1363274 267618 608806 1275980 21100000 1617189 2619026 612598 527850 3440514 1608842 503486 946821 2420489 261604 378576 4749875 6025657 908729 1692936 667154 966362 973927 1114624 640090 811915 1131381 1808659 574250 833550 764570 1094295 3554221 1140849 709880 1072833 1445968 329874 1426219 1811371 1100471 1231383 1568048 902910 1149009 1092531 1739312 1608045 1637468 979301 982107 871014 834349 998802 1984149 567364 854699 11200000 1346720 885423 661817 1719201 1747567 1172573 1066486 1149913 1055279 1445448 1591584 858139 785255 2241612 2254813 1603691 1001686 1677641 1385869 1066278 1521242 1298767 1417415 800679 998520 1259442 1404546 1029653 1062030 1217006 1361141 1248484 733541 737947 540611 1225237 1148444 1994509 1519059 608908 538343 1285722 1272745 1651344 1772644 1901242 575744 696755 913140 1225237 1436218 828584 839629 887141 587729 1596310 1664297 2486102 3556754 988453 1287975 585898 811034 1215731 2372575 2201096 1941797 1889407 1902969 1418108 1431709 2133653 2276668 2-METHYLMALEIC ACID (M-H)- 6655 17480 16960 45053 28649 174572 207543 80844 58538 85077 85636 52247 32596 15171 66123 5807 7304 34363 34715 105154 89517 102788 108489 176730 27908 30196 43940 136468 72842 62719 12139 129438 143183 119117 106939 3002 9267 63567 54194 16724 6073 185894 159853 245195 335584 151638 186192 47792 58898 7420 10419 175291 409138 101274 310613 23122 81574 58400 41094 40902 244445 89115 20930 1426 5051 9989 3365 100304 104765 445753 193210 291185 72876 186968 238651 28695 20524 74887 2288 270793 293087 17398 15449 13039 148850 59872 122315 5492 30612 39089 8512 32983 48089 146265 109372 126205 91104 56646 99499 183633 154995 161655 116378 160876 11606 10068 170426 186263 26469 7500 16299 19049 57232 32722 115059 144147 11571 163396 175269 98033 343610 13150 233073 174980 70052 55551 71498 72012 3547 203195 146454 235235 262713 9945 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 16060 9915 10121 9036 8643 19041 16275 10375 12202 24574 20158 19675 11842 10837 48683 24024 23222 14332 13828 30373 10636 27713 44814 25326 35785 11207 25123 21177 22587 25774 10995 15077 19739 26057 26569 22673 21255 29935 15702 33318 15140 39651 30566 12465 33731 30322 25064 11163 31178 22767 19632 14480 17187 16104 16899 11465 12658 8398 20563 9391 24698 21203 26755 33384 14609 19652 7867 8443 3467 9093 20569 25878 24189 19188 31307 19544 13317 11659 17291 15335 30322 20453 21439 8567 20533 33721 35681 6810 9083 15930 17967 9420 11377 6647 21575 21457 21639 25822 9860 9085 23679 19008 20548 2198 10889 10640 20873 31965 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 204611 66367 224369 353676 321100 190621 96725 69746 207669 230818 219342 89635 145170 134997 200561 180902 139607 74265 62814 185259 74356 461805 129374 130006 139036 138258 85960 120159 60575 86496 121401 128586 244503 290596 121165 114583 139653 211138 102348 163540 159121 71563 141725 132731 187240 71440 100266 83230 104890 95484 273717 259472 248100 390968 111408 148769 139024 63524 220609 121211 52890 275081 64541 109592 466884 125136 102628 106478 114783 145694 46733 129374 116258 169510 170303 151232 76242 113201 67473 186609 117451 145748 89230 107068 23934 50427 70159 56633 27679 147492 260395 35615 60830 96502 102431 198647 86518 132892 107247 66751 58999 64076 194398 234957 100730 96666 94543 118295 214121 246542 178710 57428 134612 119890 166544 148457 138359 48765 263715 142560 219565 256479 172349 172330 42295 122743 129374 149917 244383 127770 128338 230474 230005 144770 139356 96764 186450 232313 241116 120350 184354 57583 176356 121683 130089 130260 127576 133370 210420 123488 137353 125336 130359 194534 197656 125163 128806 117444 100746 149928 212965 106746 88805 113076 127238 142345 145684 165972 96875 120554 164793 386159 132009 105116 982574 33967 86911 189805 131496 138321 269310 300589 123085 129037 222025 247693 106855 125587 157795 38138 133506 158083 178325 60705 55381 96879 101387 68877 83362 100129 130119 191915 88977 128659 115804 152466 255579 85617 221808 228549 194782 228227 112614 126850 129530 129201 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 175291 104153 85873 62441 109155 114282 97523 104732 49108 96435 72266 85973 110420 87776 25078 92779 103645 59681 41259 36224 113562 119279 39316 38669 43575 51141 72428 61786 46653 88027 53332 88026 79667 134537 63449 64363 47087 63754 58524 44045 44212 63568 54584 68225 117103 53426 171698 48604 106302 114573 154220 60929 76007 57032 98404 90229 35181 51672 106211 41257 41633 111742 84543 237892 60927 94616 121466 26401 151430 88567 105267 44097 96238 24208 40076 53690 118310 67535 55011 46880 64712 216103 67518 59239 89198 534482 555347 41200 45751 60328 66220 52913 100357 69905 78526 41399 92435 67434 83008 61594 80302 3-METHOXYTYROSINE (M-H)- 175664 171182 2713 6286 2908 3835 7115 6329 4788 11658 9468 3266 4051 1494 2929 3394 5869 3918 3131 5774 7482 7254 6426 4204 4821 3867 3832 5076 4770 3623 7649 5681 5744 5711 3695 1767 4373 8050 3776 6189 2884 5294 2182 4-ACETAMINOPHEN SULFATE (M-H)- 115301 17200000 5237 4308 134000000 262100 77539 15600000 7506059 6870550 53180 358880 74534 3374349 8239624 40265 23719 1154790 15130 2294984 1988903 24030 24247 1487846 14020 1296 111381 94413 6731607 42882 2203 752 4048 3983 1679 40340 87364 49533 741389 739732 64587 46260 294749 292378 20282 59825 646852 223898 255 52357 327802 651380 515292 4366 904498 893102 7217071 70218 2145367 2099032 42410 37535 689570 629227 6994 6699 1690135 1714549 10867 1605 13027 2355985 2288877 353 2769234 2913138 37372 4516 107000000 13844 155432 149068 4-HYDROXYPHENYLACETIC ACID (M-H)- 18887 4034 31585 35031 22532 21178 2244 27548 18342 3212 13107 8504 5018 5160 4207 2510 8215 4145 4502 1218 1573 2647 5880 2605 2073 1650 5917 20629 5006 3532 1586 4911 4230 2181 3084 1989 7062 3397 20168 4747 13014 5819 4601 10944 7757 5644 1185 1985 6074 4054 3482 3474 4112 8336 5324 1346 3015 2517 7528 4615 3866 1839 10248 7966 12439 9782 5143 3627 3419 8783 4-NITROPHENOL (M-H)- 105090 82675 46722 42684 45369 37243 69636 74216 44420 32570 47897 52739 66841 63501 50108 56535 42355 43369 62493 63103 55112 32247 71432 68183 45249 50552 47190 29310 10934 49803 66680 32141 60675 34220 52981 33944 44737 26831 37395 52055 35161 67805 48126 49897 34433 49562 25216 37730 54441 53875 49182 64200 52254 43593 35399 36340 12285 50470 52165 33339 43084 49943 56642 33157 65169 35991 14699 57416 44980 41427 12595 53001 43194 43766 88559 89156 13875 59037 12917 45174 45725 46216 58457 42624 82444 53071 59774 63048 11982 71286 49595 37134 52289 59102 77338 35545 38674 40626 46588 52149 51276 68632 40144 63006 39963 39153 49226 37043 34246 44754 49274 42515 61390 50687 42005 54647 94061 55630 56016 35647 55371 9939 45359 44168 68879 10322 45290 43166 35517 42426 56665 54769 81204 45913 54849 32764 47120 62217 53895 48360 50250 49757 45469 40313 37529 55091 61090 35471 56660 55914 48423 48430 68308 33375 59477 61292 60024 31836 41454 45359 50043 40172 71202 69256 63599 60955 59533 60343 52018 50802 44747 43478 51756 49673 64979 59964 38395 62140 43520 47440 50643 52692 45359 39429 48072 49301 16380 76047 40810 26287 40277 43163 32393 48476 43561 52685 62043 32345 46735 46755 49619 49781 12067 44136 43768 33270 98608 61650 45576 41583 64284 31667 31368 39563 55765 44809 68711 61817 4-PYRIDOXIC ACID (M-H)- 328675 186963 183287 181638 238635 210249 169568 248417 42537 78772 202608 129919 115612 133326 802179 1953998 385749 1640000 1459321 133269 170819 251001 262676 195929 572532 196265 200611 86600 121533 333748 364972 165080 162463 69517 68024 1044275 952152 144441 352626 204848 268469 493427 520928 222141 480096 119699 190897 99229 97493 104998 101361 380758 412160 127395 151483 979509 922400 94690 90351 153696 346344 204954 179209 2056218 1704915 140572 99642 606679 588223 268988 242920 391321 471688 115490 104036 865008 948009 711191 784294 170463 1962440 2096726 287650 263864 78221 91216 484986 519621 307294 166232 114031 147123 88340 265413 226228 785944 141878 226613 262676 259696 305703 628498 119773 707533 685204 330728 349909 265013 257621 169847 169364 166340 675221 690945 725907 262676 110948 235532 210766 1705045 837277 264141 250479 195220 150011 218759 146243 140274 148093 144334 119000 127017 339437 352346 542707 621073 449817 256417 88942 414400 128124 523478 840934 751363 702835 747378 63164 70650 265370 274272 141248 187534 1104316 967745 261832 262676 256699 534296 427777 458978 646921 636432 234673 267982 715315 662608 148899 141090 180389 181964 261813 277850 142904 220764 145102 170800 227318 222437 131234 153714 144945 154069 179584 192593 6071920 5880276 226450 737091 112309 124484 599967 615770 155053 154599 75077 753656 823005 139225 172825 612560 119829 160019 200518 183638 110047 118147 121889 159595 143714 139385 145860 133684 142692 5-HYDROXY OMEPRAZOLE (M-H)- 3371 1775059 556326 555088 1579248 1438854 2200478 896822 116159 131461 15420 598388 568562 548639 2696 3259 656366 1410261 2946 936040 809408 772795 1427026 12163 11608 674721 746123 793017 780476 1137183 1039376 1110024 1185401 2856104 3039779 1586806 545474 639353 302207 350694 518148 583506 1600914 1723690 1582096 1471 20079 17039 1431929 994112 843782 892271 609157 686400 2651 145843 124471 876297 2788 23004 1206742 1204960 451820 423691 680111 3214435 1632692 1324787 343370 346567 1352865 1422928 11088 10673 723669 691806 1459424 1552286 700236 857720 7873 6203 1487735 1458602 701381 632307 909369 3235 1586 26346 1405531 1447544 1389075 1373179 12304 1635965 1402026 1287043 1923817 838487 878542 476795 489691 5-HYDROXYTRYPTOPHAN (M-H)- 16347 37822 23775 27783 29160 22800 19133 20323 19892 21419 41160 24469 13378 20335 14662 3331 13960 19069 21719 23464 15592 27812 24654 21053 35198 22082 22877 25208 20882 30548 17628 20189 20307 19341 14559 18403 18923 13344 15902 12173 5238 5049 2907 2461 17676 9408 16434 15858 18278 10131 10529 3197 6228 19234 15889 14685 15072 18965 10759 14835 8390 12034 1488 21204 8873 14217 12036 20939 17555 13647 13953 9542 18169 13542 8972 14426 18666 20904 29720 24211 16075 16698 3199 27747 13164 22972 16027 4605 21432 4413 6877 22073 20047 9341 25223 24979 9446 19030 27039 16764 14940 21927 36248 19759 26107 20015 19506 17457 37029 45594 21046 31880 19026 12514 12056 13670 32822 18485 11517 10595 10542 21402 20139 21169 23686 23819 32065 24579 18882 5450 18193 5997 16789 16350 16613 18278 17098 18675 20357 50757 48133 16945 19332 12187 17897 47487 33048 18413 31094 16636 19818 18438 17432 16191 15360 11068 11280 16362 11778 14230 15334 24960 23475 11192 16330 23903 36108 18350 19190 12662 12995 12222 22918 24363 51775 35639 15964 11642 5529 3100 61310 40710 11355 11262 20878 11087 15371 14062 21534 19720 29589 24718 16277 17111 24505 9660 19765 16309 19376 18817 20900 22310 6007 10215 5-OXOPROLINE (M-H)- 748260 2102624 1479385 2162282 1352525 1512312 1498787 2019407 1218394 1282035 1173848 1414498 482305 2299180 2091178 1801168 1634982 1451307 1769353 1458137 1542285 1493828 1581398 337299 1813711 1392208 686981 1645869 1573613 2156565 1196840 1311617 1041766 1329191 1144723 1536568 1347202 718447 1171296 771210 1602727 1053284 1462666 1591022 1589357 1798445 1358416 1717848 1348282 1228148 1888502 868874 1917648 964349 1934983 1601020 2013280 1851894 1334899 1464688 932710 891557 1169166 517398 1407341 1360408 2451072 2012774 2351340 1942810 1596842 1321010 1416208 1484593 1672205 1561410 991026 1588196 1613211 1367657 1765140 1546366 912927 1845296 1440834 1492954 610414 1631141 2483097 1597434 1377598 1392916 1551866 1409519 1201823 1670074 1243666 1361545 2058571 ACETAMINOPHEN (TN TYLENOL) (M-H)- 215154 291036 39065 23490 40506 19423 56920 47848 22853 10952 10229 169831 105469 89771 17017 16313 28560 26210 17577 14989 71774 63937 45749 22251 157452 131235 22595 19265 456374 432711 420431 369761 245287 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 19260 13865 4866 1228 5838 15455 17400 19460 10217 9082 14836 11204 10703 4651 5860 9241 7081 8328 5972 16224 6365 9716 11499 16858 5129 10788 9687 1233 4683 9801 11314 10462 16361 8009 21122 23914 29824 8823 10341 12636 5613 12603 10717 18104 15423 7085 23206 50414 1508 17657 13446 29826 11720 12304 21434 11997 12129 17761 6998 5356 12358 11457 14687 12896 2723 7791 11682 5031 18792 8592 6076 12439 15275 12911 11755 12568 29058 12149 13810 18325 13529 ADIPIC ACID (M-H)- 28716 42529 112244 112995 38446 37145 44345 49600 44695 51019 26381 26133 45439 36217 20340 25843 30236 24121 25907 25909 35014 57264 37274 24374 33993 28061 34472 44492 22539 35587 53998 45359 35591 31180 24416 17177 31668 26995 13016 24163 29490 39368 21798 30239 37601 18365 31113 25905 8555 14289 21896 21502 23969 24262 28238 17320 18388 46618 21987 18248 11267 34242 44204 33101 41961 33117 7413 16980 14506 22525 26230 16008 40728 17631 30411 20736 30200 17986 12980 16658 12456 23772 30656 55189 50393 26285 15008 14601 27917 50689 57144 17762 26099 17369 31737 24264 28606 41104 26450 20716 34979 21956 20834 22549 27094 35297 51678 26519 32965 37302 43716 27505 27509 37076 13803 29220 37440 43760 66895 19782 13691 18539 16652 17058 27431 59762 27130 18910 19645 23398 23490 20232 17289 12319 16271 19758 23332 39319 18058 31091 21216 24796 20456 9930 20318 22156 21071 25619 25687 54429 63645 20716 32580 18561 16781 15744 26692 29924 28379 24369 38208 16431 22116 25441 25658 23495 28346 23790 23338 14176 32795 40353 36486 6812 34068 25872 25449 37215 39678 18245 20384 30262 36543 24847 30745 23405 16532 22059 24651 112568 102327 18999 20790 18040 35537 21463 25441 12558 16795 31944 70067 20115 22293 36078 28304 33006 26450 11112 20868 21075 25615 18901 19174 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 195305 132956 59339 99397 154927 222756 328268 296155 586227 541038 473558 57749 220689 205833 222557 256427 32326 195561 96185 78391 103737 322403 266345 373434 201099 145973 254082 279861 281275 345270 140733 102303 158944 172869 79527 123443 53541 93590 113543 227308 196410 264393 213479 220128 854491 211973 318487 434073 273493 293026 137639 214296 255876 401012 81113 83083 108948 147904 68551 89126 52120 247035 148962 190461 233956 258878 60255 56712 167037 204708 107721 122465 102563 78785 54766 73074 137917 171701 282113 219975 95701 156230 176394 215868 292094 204595 228917 287038 482481 628441 179993 746105 244195 352526 143446 227687 236833 157186 69334 172322 209199 252578 313234 360175 368093 601405 88865 236181 417320 151360 116814 307906 207041 143331 198873 195834 550680 279096 400191 106506 134934 283911 299410 41895 244696 212852 297693 285784 213684 280285 72405 83430 220689 288568 196522 269643 277807 304154 66249 77818 329060 389733 150696 168919 218821 124626 169021 100992 132639 133281 219533 229189 204919 204143 301663 305316 384018 301114 228969 240822 324749 542790 419064 411083 421370 455365 159132 154311 270824 288685 224484 330742 66270 112635 97173 118165 407500 150633 149766 154455 161659 165007 306917 305250 186735 175592 400588 293299 216236 249032 195516 96061 223330 293131 519813 829931 167513 208330 372847 237352 320860 423182 165106 230087 585329 371826 307043 355082 201603 228387 154164 175754 191483 209826 202936 228885 256035 191234 ARACHIDIC ACID (M-H)- 7481 20355 25528 39347 53779 39080 17731 13173 44038 11658 21511 10594 10930 5112 6944 2707 4627 27759 8484 8684 12977 26682 40694 9906 12606 4717 17939 3403 2285 2344 23628 26495 17853 27321 9902 21430 12865 4735 45747 29396 28181 12631 6241 19378 36334 10901 76946 48287 10837 12786 3522 4984 8035 3713 12127 20379 9488 3993 2254 2862 7472 60172 6322 4354 12703 11728 18742 11850 4628 18431 9962 18237 5217 10265 11501 20949 4714 33921 6339 49065 28596 34081 7522 7905 18631 49872 26738 4299 12737 3335 2811 39830 21448 6809 9782 6353 7908 6547 2619 6511 11191 20139 7070 12134 3178 4377 5256 5354 9272 21035 19757 19719 16110 102435 26344 23470 10237 1869 5179 29631 43894 19338 7767 7062 5757 48299 15131 40235 36931 18556 16348 9249 9418 30993 21794 23824 15342 27646 23710 39889 12506 6526 7323 18486 76373 20257 12166 6390 19210 19262 11748 21099 6470 48315 25695 5539 2833 4092 4735 3715 2682 57356 12801 25257 12801 ARACHIDONIC ACID (M-H)- 343959 1269944 1466289 1812136 2188813 1436027 775079 562617 1928498 455005 989483 778755 282816 240810 170692 178240 185365 586282 270774 253111 380531 1176932 1686081 421898 349546 259118 1264783 220032 673789 438802 129324 90053 882957 944798 1104931 1298429 155396 242151 517545 200071 1664399 1225568 980762 419448 312756 525569 4560828 480919 2756365 1683983 335942 489850 611189 755936 184093 155343 160190 134589 202611 138950 757636 665309 499875 258559 275076 214869 143961 93464 457284 2439883 292816 217627 189577 331402 348390 253453 265920 209383 455297 394606 202012 266046 356974 438472 869885 926979 800789 592234 926415 659989 261931 458199 832095 568436 495805 362865 221493 290244 362864 652888 245825 973377 1051162 1167989 705711 1611215 521446 1299715 849759 138329 96365 882262 457088 789314 676833 435159 826654 2676296 1441774 220253 418255 789385 627592 151423 158061 1465618 820702 2875562 916324 441934 232270 469745 312445 157378 424150 331352 1059329 801131 313985 157162 220999 297323 1250976 287540 361385 265461 316279 340702 235260 316604 1321225 1208530 687517 594484 2456836 661997 979708 403851 138956 197942 572240 562164 1303444 818081 479656 286287 219962 179493 1567794 388544 1851972 1780552 388888 359422 507927 278534 1441947 1115388 1081452 696731 317991 335735 624560 610880 251776 164064 418356 253646 804803 248842 151020 194811 1034846 457284 748176 2588452 1417751 897482 312267 1379419 1236243 686971 644030 190366 258105 515727 1814499 996439 252030 228211 276294 215934 318185 246160 1191239 278792 574463 424108 AZELAIC ACID (M-H)- 106668 95854 105361 112820 84407 107561 149223 95897 97037 79951 141359 93725 121369 114729 177467 172587 156392 83602 157950 178605 99217 106276 119920 98463 140452 108123 107053 115763 69281 74013 171054 209189 114110 108039 111484 78471 210794 66967 80630 108082 99112 123758 18303 114729 143525 171005 93898 142329 113004 82670 70738 77105 147780 128650 127146 97607 153266 220841 94206 91841 66178 81971 127504 96951 203254 159179 123694 88566 125611 164849 69361 135598 104709 124841 178983 151439 113581 133051 205803 236040 59212 74186 150184 149118 132333 94060 140784 107231 68830 90201 121273 125935 81602 189040 148655 115727 159364 155654 90831 115679 69420 164257 128387 106303 79212 114585 87761 126752 127056 114729 166056 109011 89980 141406 162216 204655 126674 148430 129551 93761 89025 88835 113878 164749 120845 73372 69820 84063 148888 125261 328864 94323 89708 58699 139073 123668 149789 160006 130390 147039 136364 104508 116152 110154 84480 114873 89580 84557 122734 153176 82382 89486 117027 106760 100328 107134 102222 122320 102102 94807 113709 90543 130328 111477 200429 142503 88655 128799 100645 115696 58412 113036 123893 112804 113679 130672 80061 90762 83148 143410 120817 105885 83397 132937 79380 105828 81361 122005 134469 143534 154671 73341 117672 122476 121791 129512 98495 76029 109011 96811 100038 105585 89488 69795 111724 212103 98654 77464 156926 80920 137903 102156 191976 154010 159788 155559 136360 103978 BEHENIC ACID (M-H)- 3493 11126 12175 19470 63044 79073 8790 7672 20495 11733 12188 4972 4793 2713 9545 2047 43073 5941 7220 5388 22418 19065 7696 5754 8281 3353 1895 11687 11523 12159 17582 30181 52976 11524 15509 12971 11116 7707 2783 29914 9342 7083 39758 28115 7603 8821 1521 53495 14172 5349 19170 8924 3949 1613 4614 12914 4565 2690 6639 7673 9211 8877 7746 6220 13645 6756 7567 11310 17616 18377 18257 21123 3285 4177 13492 16613 15557 7131 16728 18977 6004 7029 5566 6209 10798 3061 2640 7992 13297 4781 3419 2309 3655 5806 11417 22865 22077 13551 10231 17836 10699 16357 8178 848 4683 30929 78098 11417 8082 15880 16679 12372 8184 14166 15747 8776 7624 7211 4863 16611 12414 20941 13600 14759 13783 17971 11024 2376 2404 10087 17627 11928 11546 14428 12337 9992 33539 14260 10242 6798 2814 2266 1638 28499 14137 60318 28176 BENZOIC ACID (M-H)- 29227 24113 28093 16371 26039 14912 20718 40854 21048 16937 30011 21950 24307 22635 41582 43837 11467 15419 38351 42070 18384 14141 30016 30305 23321 36972 24492 15217 11054 32550 31276 25585 18393 20481 17052 11949 33225 21490 30511 39352 19771 26498 21970 27997 11316 18784 71006 18979 28706 30896 12744 17198 31559 25192 33561 32245 32706 36308 38999 20776 14438 16890 31065 19747 36133 22897 22247 16685 35840 23085 22912 36480 31714 28506 30097 29146 28097 33084 25631 21563 43737 44381 37918 22252 25037 15136 18891 22620 22940 27866 35013 11532 17564 19310 47808 9581 61807 21279 25181 37515 15956 17210 13286 21510 34926 16634 13914 45129 31239 22491 25384 40162 23835 21571 17316 22598 27072 33024 24187 49947 36212 15370 20696 21009 29051 35821 27042 19971 11419 34034 40643 33424 38265 16661 36280 28670 27269 23174 24307 24331 26293 35265 17284 23369 14036 37359 22090 20170 27337 26172 33561 28244 23937 16320 23981 23393 29475 33582 30285 27770 36913 30111 22883 20523 46800 50932 43359 38769 32042 28216 27835 16825 48520 43914 23868 22575 17785 29373 42677 19130 41428 32313 28241 25892 23401 19832 16631 20459 26334 18805 21972 19938 20762 30235 23234 28332 29261 15706 21643 15809 24176 23378 17980 16134 37524 18455 30781 29122 41538 22524 45240 33489 33556 32839 38946 41636 20649 13600 BILIVERDIN (M-H)- 31391 23505 38223 30081 14892 30962 28081 28360 29051 29102 28737 49307 42345 12915 18457 17587 23505 23905 26957 41147 35887 24377 21205 20608 39292 42489 42173 41048 52208 49421 32413 27578 50924 54104 27054 26263 25835 30121 27742 30247 32111 24918 28608 27009 19940 12740 44410 40611 30342 26173 27078 16962 32003 36143 39117 45498 16514 24303 10887 10982 34090 29934 33502 51871 22420 21314 37539 53432 23145 23772 37247 31206 31636 22877 31152 23467 38578 43873 20188 20521 25341 46624 20897 16583 31678 31145 49683 39721 37653 28941 40894 38764 49230 65702 47892 43787 47111 40024 20743 20373 CHOLIC ACID (2M-H)- 298670 57819 62701 1232 242569 200494 74501 81408 97631 36899 19012 4943 6376 41669 1988 7315 2652 219038 43270 35980 1536 CHOLIC ACID (M+CL)- 903 2028 4685 4100 2014 123249 698 1330 47258 44225 4749 3008 4103 57458 65905 86938 78827 45321 44886 62458 5991 8008 3469 32192 23966 17207 10135 856 999 1802 8921 11307 4477 3167 1676 2735 2086 1342 911 12323 2354 19550 21118 12795 2078 29855 38440 35252 11625 2000 2148 5429 11909 11095 878 4065 760 15710 4590 3118 8980 1662 2456 94211 177947 75744 1145 1514 32568 30819 1980 2887 3844 CHOLIC ACID (M-H)- 30236 39681 80809 76882 12726 10652 17604 12019 38197 49218 2696696 29197 4573 19868 32238 1051223 1115272 33543 31600 132664 6101 42508 42615 20551 6931 70627 45637 1154245 1210680 9326 9258 1546394 1446940 778130 866381 10356 11818 21928 10489 15135 17035 26551 23182 17235 1498794 9807 119860 132783 49933 36961 8461 10334 551239 405000 9860 5527 311612 143546 35847 27594 20378 16013 31347 28983 21600 18986 19970 18501 152954 205548 19861 29014 19402 22665 65269 53553 45384 40111 32624 35484 28346 32608 32141 31090 7492 5092 3552 6290 20998 30259 26322 12769 9406 12513 14215 293568 50730 47334 384124 408435 25384 28255 16328 55191 55261 13709 11947 9805 13410 347985 48394 52571 9832 35622 597704 706295 882768 26646 16347 15504 192722 11937 8180 12985 11065 43006 30939 29662 26764 17511 13449 59506 19704 168868 6444 25473 25930 9366 8943 7195 4917 13241 10725 201056 180418 10488 9861 11489 12985 19551 31945 37769 31242 18709 17894 6807 6723 10253 9672 48483 21155 11400 15847 7033 4902 5016 12199 28159 365533 93016 59417 23941 28433 23028 23462 8099 8002 11517 11423 14158 201679 14737 17729 12837 9071 31090 34577 2255517 61936 2788538 1185527 24046 24742 34027 15092 29417 24040 26205 35294 13524 13671 622262 571359 36244 31358 76140 89495 CIS-11-EICOSENOIC ACID (M-H)- 33294 169981 206088 236128 258861 199657 217165 152623 304314 82832 218625 123795 93584 50187 12213 10881 13967 167752 61425 53034 106444 234456 222879 79882 54658 9461 250549 64846 185584 114311 3604 283094 181665 188324 163469 32396 78793 76741 25667 292100 239265 249464 117367 50407 137292 265397 72999 441614 230270 275295 482438 78189 117891 4610 7850 68459 28941 14331 94265 88468 61942 27381 11343 4997 43495 12824 101562 400396 29930 17300 54280 69587 22676 10395 34292 19805 206961 105724 33222 28826 61477 73865 399378 636361 187109 108049 299861 181472 38942 75540 349506 115872 102629 50727 17159 59667 61058 86581 24408 448647 425744 344950 128479 349465 64142 317488 196451 14874 197122 84944 140404 112831 67407 175803 584448 241903 29251 58221 150392 176427 10893 9349 325464 203146 300909 136239 469853 27344 43455 30466 22767 60528 58645 209535 220913 17761 6076 25963 45901 185733 25401 137774 8464 24807 29899 26366 36727 216052 158540 184680 92842 640288 147749 175352 50868 6918 20231 110422 269313 180692 110214 248075 169787 33065 25338 286119 87524 200158 175397 82933 129389 89682 56700 304458 179704 161858 138055 43460 47105 240530 157819 44474 17619 61831 54075 217488 68776 28202 42759 248303 70225 173747 464316 169937 125631 72993 183133 146658 71044 258918 87524 148646 64670 356900 225572 14321 9684 23423 18693 14634 5996 180392 60955 138277 78684 CITRAMALIC ACID (M-H)- 26737 27892 18260 40240 16646 18577 35602 38847 29707 28165 36885 21934 48954 71382 63063 30011 29214 76260 52772 44551 30499 67332 35781 59016 18112 21790 38672 32490 12541 21346 13244 67205 60110 27653 29193 40029 93506 25397 76728 39961 22185 28552 9598 16256 38294 13820 47940 19259 22396 51989 40013 45668 89678 83839 57995 57742 34261 40013 24693 40456 22870 44677 35803 18039 20545 27001 79917 64110 44623 39171 21298 27858 33714 52134 59040 71607 17431 47617 20229 17213 17694 52269 14053 16088 188068 32488 20847 42876 66844 48983 61635 10406 23591 25614 10446 30114 28339 44050 22260 17759 20999 27503 37601 71032 50339 25444 28706 19530 21563 44702 32855 43461 65366 20697 41439 26895 53615 100928 66156 70189 25802 54231 53252 28393 49267 45278 55162 43429 130441 54308 45458 41384 57797 36131 45936 14365 47944 27612 61021 72590 77466 28670 18248 34604 26206 42354 38779 58786 72323 69057 28920 43512 31678 36229 33882 34745 15428 78705 96707 20993 48312 101756 86126 32198 25578 32509 20122 50949 42467 16908 34950 41139 70680 20127 33000 65524 55754 25059 60465 55251 52058 31869 40855 40065 43641 38544 28243 35496 59089 80927 35126 61177 31529 21631 48963 69990 66658 65700 97372 39695 120723 48982 27332 53508 35931 CITRIC ACID (M-H)- 2709123 3862549 4044387 4041343 2955924 3180597 4284417 5052115 3274377 3938940 3540434 3283254 2400567 2735296 5779306 3816632 3896699 2833325 3602678 3746651 3007235 3396663 4019610 4271136 3665604 3385077 2748442 3507102 3816875 3281754 3324130 3748140 3170378 2897325 3116153 3528173 3020169 3902659 4690483 6558053 2728802 2474654 2584216 2582888 3454026 3360221 3353906 2548829 2611067 2736649 3377187 2965228 4224996 4469148 3147703 3756719 4626752 3948684 3346632 3138689 4454392 3187252 4138585 3903482 2922851 4097769 4488195 4509497 4457967 3621197 3584667 3244858 4108097 2801080 2455567 2602554 3995921 3630225 3885972 4366835 4994978 5067858 3242996 3517058 2419178 2847836 3439233 4297399 4461706 3759073 4773054 2876489 2863715 3378928 2492260 3782780 2723626 3958973 2810437 3165285 4322422 3017206 3504042 4553936 3910064 4282505 5656278 3131331 3147754 4266139 4061923 3972177 3438126 2860779 3711120 3346335 4129935 4460527 3600240 3207235 3140910 2569169 3112991 4208835 4030656 3525077 3533289 2524513 2936282 4498135 3913013 3252537 4123177 3416737 3279933 3346898 4894587 5673693 3511133 3817522 3192720 4450586 2737472 2357064 2927872 2844944 3214078 3213739 2649083 3035702 3764238 4059025 3602680 3775000 3960460 4110804 3360151 4136191 3942049 3598629 4031620 4091626 2820595 3452821 3244945 3593529 5313418 5177705 2878898 3401891 3457517 3921403 4631153 3972572 4481762 3440080 3137748 3382942 4545339 4099582 3861149 3710639 3507102 3032886 2745722 3255465 3153156 2819180 3265915 3867236 3246160 3111227 2825872 2718035 5346983 5019422 3357808 3324713 4891248 3529591 3604264 3520539 3120010 3490691 3525236 3288595 3933523 4031909 4421520 2778991 2653729 3638793 3435051 3194953 3801791 4642746 2713656 3008989 CITRULLINE (M-H)- 6168 4687 5106 2138 4947 9337 12393 6751 4993 6458 1656 4265 4413 2709 6065 5598 4250 4893 7371 3108 1946 3998 3738 4780 3533 2923 3287 3300 3685 7054 4853 3748 3059 5775 1957 2159 5833 3370 7314 3097 2424 5383 6401 5119 4323 2839 3711 5594 4765 CORTISOL (M+CL)- 72168 192387 334529 338789 119684 266171 140985 179768 144183 231039 82570 83919 230290 388414 219699 142395 289144 261783 392407 416268 306719 309931 249912 320259 424629 412689 187186 167302 129321 164917 157319 142938 230217 201914 487492 63108 198538 202304 180683 51741 184956 111812 210403 202101 204641 204895 212938 319188 285586 443786 392787 224313 173684 166191 142493 304267 223631 319227 266625 235395 149381 252614 204967 210868 153181 156865 142308 254565 202904 197031 191595 214313 174831 278051 244914 342410 280244 219893 240313 174042 187923 258931 229966 259269 208857 410232 409446 257788 165631 342426 306295 209560 297676 554210 76427 84865 325170 379175 124007 193743 287238 372380 304227 267923 252672 210855 164169 175045 225420 113779 250155 255714 297365 235335 196021 289982 213398 188451 164390 135648 101097 24950 22413 122934 103926 277477 231355 286396 262289 264100 308041 195010 142805 321036 307980 254414 251236 132284 236169 145399 122677 360430 376912 366394 325178 336670 335641 223822 195837 348641 546604 109416 107823 294098 265329 298852 253123 316699 238732 215244 236750 285041 248655 377743 179391 261917 325932 291085 178841 202009 219537 212601 74282 73406 193303 146994 271025 203917 146117 135150 300501 337789 229494 183812 110403 165153 111412 101245 160204 150234 193214 102984 151293 199783 240124 558412 269146 270452 192096 188367 173116 169077 240573 191662 CORTISONE (M+CL)- 56330 101341 96648 119723 22982 98898 26376 52905 65477 78680 15798 18058 119098 120542 67364 42568 130614 137838 206896 146723 124512 131321 194348 149314 11811 6635 125864 131851 79595 68762 49971 60637 68074 63764 13338 106175 100779 139357 24517 51174 137630 58216 58711 97586 64072 119041 85376 100989 109757 116501 88082 113411 126950 143395 131750 120943 94627 70017 128289 118054 110704 123917 122413 85755 138075 139478 135855 98246 95130 104158 81620 82730 109613 102257 142006 128506 112146 113995 146698 138849 82489 97622 93351 93745 122797 106503 105973 119135 135954 133026 108787 82417 132098 157735 113192 144897 191175 41858 44579 93180 109640 57426 124556 125247 120787 124225 141404 108472 101750 69403 88648 128568 59300 94815 111209 152555 126256 6147 4612 67702 100490 114513 105058 69133 77865 40909 7812 6096 67746 65503 104466 106905 126711 139029 119404 141602 13781 132489 51453 14204 210917 126776 149702 141640 17733 14569 115037 153875 104060 88961 146623 181745 110345 162657 129133 123841 140182 59659 126845 139674 70193 59601 125342 152905 145852 132880 148573 135591 93741 101963 123291 114638 124445 78839 16643 125068 121852 131266 81410 106439 154455 170575 18137 19091 70403 85089 138583 127609 98290 91420 92120 90695 102739 111185 56607 65024 87480 81021 73727 70430 76999 23797 40197 61800 138611 226595 115207 137098 84718 99694 90550 102983 92231 91682 DECANOIC ACID (M-H)- 11652 10142 13664 11125 7839 6070 9704 12137 5549 5192 16409 7736 7175 10285 8013 8893 5977 10759 9790 8808 9710 7941 13989 8943 11230 10296 6818 6326 39605 10633 11445 13252 3754 2517 8211 10178 7092 4197 5275 5333 6584 5233 12241 43593 15091 22052 9456 22486 12668 7971 8787 13602 8953 11855 7231 7804 3488 14504 13028 6983 6325 12239 6309 13758 9149 6805 5501 15364 10480 19764 12727 6448 10732 18375 16895 13106 13049 27070 21800 5009 5267 14284 10186 21414 11890 22632 18010 6590 6574 8712 7642 18525 15766 158733 92928 12572 9462 16685 21000 7768 4260 13880 23494 10810 7021 10173 6527 9389 6002 18469 12313 DEHYDROASCORBIC ACID (M-H)- 608329 979684 1115881 1019796 769269 887508 1173766 1263530 1111810 1146337 1238538 1089082 975064 816695 1704865 1580338 1338086 1006101 1009605 973233 742638 1115716 849140 924604 718806 894351 936488 1070028 432763 906568 1000661 1041640 917177 1027577 769165 1066194 819018 993598 848426 970444 706653 608147 705752 778927 1225512 1016871 1493895 773917 537002 667740 1095788 1113817 1030292 1116238 1000762 1036164 350297 1067819 725756 688062 846534 640328 885549 778213 781256 998725 392140 1007355 1043143 1006117 475783 689191 1255028 1197628 659149 709678 506378 852730 78643 1026428 1497957 976445 805935 669713 837518 1032186 790591 1043694 474560 1429976 1138173 1091145 882110 656368 924253 806499 956436 648118 758136 748865 775639 787462 1288197 1459354 1099339 776914 898756 919672 1318176 1425078 1268925 828549 973683 954565 1026387 1193508 1295773 979321 713686 669720 433189 1071917 1226706 1196550 709309 1528376 510374 642976 1631516 915636 770734 1320290 891205 928542 854448 1466954 1602564 1035669 1106030 566241 733210 736362 678292 803795 939493 930421 725772 747343 766715 639767 907528 1075602 1126979 1102542 1194185 890330 994969 1117956 1039370 784696 1279752 691542 902287 1480528 1481697 1457665 1496824 616970 648782 975064 937731 1040998 1008068 1095091 1015514 1034865 850423 984598 1117961 1054633 1095514 1312968 835964 913990 724679 937188 1335292 1009591 956747 899967 604102 1292673 900459 2020060 1443234 685714 750156 1133817 764059 1056718 974180 587390 1153464 1343934 1254032 820985 1069352 1319277 635658 755570 884632 849276 141780 1152205 984925 725170 772582 DEOXYADENOSINE (M+CL)- 20090 10445 19037 12770 30221 6317 5528 7035 5699 24734 3766 2809 23305 16960 15128 15021 8538 11865 27839 4373 13188 8020 18007 8119 20171 7286 6309 34372 12159 9991 7893 17654 54150 9481 13843 11867 7827 10461 11621 14282 3250 12310 21563 8433 24351 7740 3816 12397 3949 3851 9553 6132 5483 13001 4301 22321 7967 3755 4129 10535 10476 5677 7616 35472 12395 6441 19468 8276 7331 9046 21175 7379 8363 10723 6261 11034 10104 9852 9281 4227 14305 12812 31875 30083 2786 4256 8276 9630 4265 4791 13011 7148 6222 25038 6560 6846 18700 8270 8613 7037 7400 14987 25439 5297 11690 7197 8797 20902 7960 14874 15599 3693 13170 11450 32458 7281 26436 6290 9870 7361 11821 6524 6327 5431 4044 7426 5508 12813 6959 5604 4650 4844 3190 7882 30568 5969 5165 30179 11375 7138 16189 7296 4485 11781 10730 19058 6017 7995 20888 10147 8058 6043 6260 16476 17354 13478 8442 6608 DEOXYCHOLIC ACID (2M-H)- 7156 212934 136136 89602 29857 17002 10628 6977 14619 579723 1705 15524 13081 13446 14250 174703 73749 12524 10978 21314 3497 2220 2776 34480 50720 38137 35739 20164 2602 1267 1686662 1321318 359557 294896 43966 36834 9616 14988 7000 8563 50421 54258 1537 93778 17326 18502 1872 1044 8257 3602 111042 76089 4197 2863 63348 37766 154078 6743 11786 8212 140815 95198 15917 8854 11353 8082 18301 15636 6946 7836 9777 8855 12116 9025 2449 1707 16203 13627 2324 2620 2018 15788 13515 1655 966 15460 1714 4202 1454 12474 33464 12298 129819 146217 20852 24429 1950 1301 1275 20623 15458 7300 1614 1929 1236 40469 2243 9877 10736 2642 29217 34334 160862 7984 47708 38333 18056 8391 22044 12914 11839 12434 7573 51855 33560 32518 25247 168739 169190 83827 4168 10457 98156 18888 40426 6124 5313 12477 10948 1789 1408 35741 35969 1343 2206 12714 1501 10137 31933 29468 18127 17775 17448 4876 3317 8932 4738 9309 9246 4829 3444 3483 992 12688 49959 16847 10496 5725 7224 17164 13738 4454 4426 8040 20855 5824 7165 13110 8071 4794 7322 430544 11340 67787 16842 17625 11506 1259 19063 8364 19274 14619 73863 92298 14722 12274 14290 10534 DEOXYCHOLIC ACID (M+CL)- 8188 48526 14981 13795 17167 9672 10159 8953 14229 90414 3523 10885 10815 10003 9953 41261 23677 9855 9918 14408 5689 6247 7383 17339 23827 20603 18266 12816 6819 4157 172018 131359 67640 51243 15866 15437 6929 11733 9240 9322 16923 16914 29208 4561 10226 14914 3692 9749 8432 31615 35560 6835 5504 21883 17757 39318 8218 11138 9743 20393 15101 15257 8399 9547 14965 11108 7149 7694 10928 9387 9418 8725 6053 3754 11039 10299 5496 4275 14427 10461 3102 3480 10906 8795 4108 10511 19060 3553 9425 33127 39581 14521 15893 4664 1556 2294 4230 14885 10719 8882 4613 4690 3514 18920 4838 9851 12660 5209 2964 17767 18121 38733 6979 20784 17654 8946 4409 10405 12749 9736 8391 24297 17689 19197 15382 36730 31836 28811 5879 10359 31200 12498 17611 7424 6179 10003 10906 5526 3501 13133 14828 6938 4021 5077 10692 2950 11350 17079 16281 12828 12919 14518 8465 7139 9506 5879 10017 8025 7635 7433 4664 3134 9017 21905 11976 9711 7526 9200 13353 11627 6763 6510 3574 3594 7747 14026 6602 7475 9056 8562 7085 7202 70416 11228 55132 28064 14084 9220 3657 5121 14235 7412 13864 12182 26857 27379 11723 5783 4782 DEOXYCHOLIC ACID (M-H)- 169759 881427 62922 53845 389575 315562 203348 166437 242985 1266847 75685 271186 253106 242031 241397 804560 531186 241464 221639 305790 115679 94217 104626 31996 388188 499777 464809 382033 285899 103994 77002 2230825 2051385 1229617 1112248 548424 456613 195743 258612 162375 197066 539473 579831 63524 597323 50851 272615 306885 87103 60449 183811 121573 714586 611686 126045 101861 570739 457931 785064 156509 204643 202340 48411 39853 258776 185909 241464 161277 288091 256552 163484 178055 194764 188892 220394 190329 97295 75634 258797 233344 90167 101195 90858 87512 276681 249827 77228 67018 254372 81617 132932 58994 77101 230956 360726 50570 241531 702472 747675 292236 318383 89222 23545 58224 63048 292162 251895 166534 76540 73513 64790 389711 94753 206706 214747 97957 33043 344769 367710 775013 181051 449091 410156 257832 175866 66480 245435 226099 225838 176802 512101 402609 375370 325662 922274 986220 605049 129445 201417 626074 286258 403726 170115 147062 72925 64643 230824 221213 50986 46255 385078 424261 43675 87703 76268 222753 70350 210819 381159 345516 281470 285460 279894 113498 121219 202565 132038 192788 205413 145760 117509 114625 50654 216779 427195 253964 213028 153014 169440 268688 247918 137961 128537 73353 74119 190049 283209 157101 172689 295980 181454 145571 193755 1159040 207749 507479 240924 271416 224416 67821 33857 39139 281128 187563 299618 253702 583799 649007 307529 229706 DEOXYURIDINE (M+CL)- 65265 52799 267416 175020 37230 36681 42071 85111 81860 81451 76233 82560 67623 60477 59457 51382 74331 129089 120507 31554 22429 32609 41618 101909 80687 59471 53698 118135 68284 66656 52636 54390 106867 77185 18744 20310 76840 63986 73565 56316 81760 68073 54947 39594 55613 33448 78910 63838 99017 62625 55333 83631 56665 103358 52803 35632 91242 50735 96377 51411 73183 38551 52895 26335 53616 22976 58469 40768 73385 63692 53952 43124 33945 17915 221299 223593 55478 62851 15903 60545 76805 81541 9131 11478 23958 78655 83175 71348 63308 43922 63980 41014 68064 113068 158504 96980 58115 61187 68246 49827 31064 50006 49418 155478 139793 63354 51076 78020 77119 77225 74914 86263 83500 93812 99249 43043 25117 97896 90174 87572 132114 66207 82452 48576 49286 48276 78000 68664 82680 82889 53045 141577 132846 114982 133609 106568 102546 70916 80826 160757 179841 DOCOSAHEXAENOIC ACID (M-H)- 144711 773876 315620 381048 885024 524771 288439 251252 696333 157025 684749 323174 169292 131254 64051 188918 154280 857581 186757 166616 158890 910968 896980 209996 244396 247512 590358 99681 420210 251050 61073 43147 762234 782560 572622 661944 61558 123871 310256 100274 796811 579831 486879 212166 232758 760116 2954361 323856 1244049 623340 286121 412162 280640 292694 66908 57511 145349 100785 129425 79207 451414 249598 141647 76655 139703 90175 56141 32060 1107442 5659954 188573 124109 170789 249328 163748 106151 156661 126391 514012 407995 223901 267779 262857 323262 1203941 1383787 763611 507336 441544 280204 142490 332050 494437 324973 274337 218848 161430 292195 477052 345434 193672 824130 867474 734188 412484 1628824 414827 1457609 878172 163180 104256 363978 394242 435052 364328 512007 753386 1491253 680239 164410 198330 432840 363522 110824 160992 1107764 611210 1361733 422486 297510 81268 156905 190661 108565 462028 307168 853571 709930 84298 38119 98887 242236 708953 122098 160330 269846 255712 293499 72296 100630 474268 436650 623580 464556 1841131 410547 637191 242856 46170 70184 489111 1311589 960843 510268 541782 323888 137887 104309 1511254 349906 1198087 1074257 455528 409454 282544 125763 1102341 920851 674988 801064 212516 240435 795817 688809 124881 74607 269529 161365 345452 111848 141443 254705 788823 323262 765585 3151832 611777 395641 236612 803990 404938 219116 412799 127824 637386 182207 526456 313598 81989 154594 480824 368503 150447 108212 673465 204934 288176 229644 DUMP (M-H)- 4201 6131 11914 16448 2797 6115 6221 14684 5892 6534 10635 7131 11219 5289 7849 19109 15554 11912 6856 13675 22444 18057 4119 15851 7229 16913 8550 14580 4585 10075 8664 13958 5301 4393 18578 15287 6363 12592 10810 47491 14043 5518 14475 3169 3810 6922 12911 7162 26322 7140 17582 9153 13521 4664 18663 14197 12126 4853 12342 9915 14004 8948 15511 7794 14097 6578 14594 5783 7977 12680 9016 14807 6400 11238 14639 7633 15501 3112 12513 5990 20573 5217 17617 9645 10789 6151 21853 6106 20679 10616 8445 7928 8086 10943 6574 12789 8179 6434 9924 6571 10923 25169 13843 16462 5769 13439 17019 15096 5611 19222 22162 16445 7521 7581 17747 33770 12373 17460 7760 9301 7812 20181 18734 9271 19957 8269 17339 9482 12192 10029 28847 18484 11211 5663 9256 8372 23419 19903 12897 20136 7017 14449 5382 16809 6051 20635 9122 29928 23784 22557 6977 9151 6574 12192 17563 7814 14376 6017 20055 6103 14783 13572 10932 19567 5357 7983 7360 8491 5623 17885 5286 14258 8982 15593 10084 12617 9063 24609 23036 29350 18831 13341 4812 12122 10790 8533 10820 17603 6973 24244 26018 7524 3388 20580 34093 16561 7999 14318 7472 22014 10212 10466 7446 9668 EPIBRASSINOLIDE [ISTD] (M+CL)- 46429 49671 44510 47905 49002 40375 51849 50402 53834 47006 52588 44159 44753 52024 40499 43332 53539 46883 49948 50752 44836 50388 46342 47000 44931 56162 48657 43658 40122 44125 50214 54395 50135 55401 46275 55713 50072 48171 47872 52440 56805 49977 49441 47488 46673 52591 15035 45847 38780 51474 47609 28987 51526 49239 53588 52350 48498 53001 42710 42829 47674 45907 50464 45932 39905 47041 54025 47432 53460 59170 54880 43418 51176 53324 53643 51097 49133 56301 46285 44222 47026 45371 49969 40652 49023 47930 55342 41895 44978 52170 51360 58730 44685 42624 46976 56975 44296 51000 55910 53227 44418 43046 46788 43940 56032 53056 50240 42217 46817 51955 53565 54928 52915 50566 47002 48401 49836 61460 42179 45649 48454 48666 52034 52217 39947 48222 50745 63328 41938 56722 54613 47004 48316 47641 46643 48295 51959 48652 44285 48181 48231 47524 48210 39227 39295 46936 51206 52266 43003 41755 51700 52552 47466 52206 59090 53410 59192 43330 48081 44574 48776 38897 43057 44228 35768 29528 48790 51627 51479 47313 56702 48584 52889 54259 46952 48316 51373 43608 51719 46069 49068 51990 46760 55592 43518 45163 49418 50174 54279 48316 48422 49828 46272 51548 51183 59348 48528 48249 54815 50838 49215 49324 54030 44792 52647 100069 45502 49402 110242 108944 51227 56446 59185 51474 79742 65977 48825 53325 ERUCIC ACID (M-H)- 3073 12214 14277 22067 23511 19008 15049 6017 20176 5196 15621 9111 6798 3105 19097 4625 3686 11306 18706 21392 5315 6762 13900 2365 24889 24168 12467 16511 14793 30225 5532 23375 15171 13870 5712 5421 12093 31106 6093 45816 27047 6518 8363 5012 2144 7420 9399 3958 1669 7526 68218 4095 6459 7116 13440 7918 1787 5371 5865 8978 3254 5454 12650 50000 2692 32912 14215 18526 4895 3596 19574 35150 19991 1777 6753 19585 11209 3183 5883 3792 4671 2283 4905 18878 1530 9862 1754 3235 2334 3368 11069 13056 18656 12515 53003 14029 18949 7262 1628 18366 26490 20846 7422 2420 1720 32393 9912 20149 21240 7404 9216 5049 2519 31916 18919 14125 9106 19137 17319 24910 6508 1737 11594 40439 11714 7476 3539 21050 11744 7770 12114 3861 30865 17741 5479 4380 1290 17781 3605 13654 7382 ETHYLMALONIC ACID (M-H)- 18879 14933 14430 6207 20610 41888 11155 8963 13871 47217 27915 13394 9761 55284 50896 22988 24504 8942 10332 15622 6500 15593 19255 19896 52054 5860 7853 11582 15326 11689 18078 21107 10639 17320 74278 17057 8831 10796 18778 13150 7143 16871 13324 10543 5795 11788 13634 10652 11164 24010 5647 14108 11172 26557 13864 15192 13045 11324 10388 48929 70061 42636 74375 5045 5727 14880 5359 12505 16118 15171 30514 22791 11662 9226 20946 23911 24245 5355 12381 12529 8000 19266 6814 12473 18663 13272 29884 30841 16231 13337 16824 17533 11282 10969 4848 6190 4755 7244 9011 16132 30306 11038 13904 8541 9355 7736 19518 16923 18930 11523 20807 25007 12522 44044 54487 30203 86730 39288 29422 12670 13476 9280 15481 15364 80434 116627 10797 6742 10073 17990 4744 10001 18559 34721 9764 12831 7778 GLUCOSE (M+CL)- 186468 237738 24212 6442 684349 699892 6537 116270 104261 301765 226599 192824 242602 2016074 185212 339457 34164 289557 202332 125730 355457 103806 230249 2120286 510321 198595 175583 237325 351055 415246 8932 73351 543474 724169 9766 21669 338577 297996 190605 15160 1532186 62095 216093 301036 181550 281256 2893910 550000 318911 111609 42314 365309 158415 20809 738103 571116 25654 162785 42010 132371 416157 102597 147116 301431 474869 110537 93218 205232 209155 1252229 650825 290708 274992 251531 25005 64660 116887 176353 113559 208026 231060 267944 221362 265045 285898 464840 240357 170698 178091 175065 222345 104394 94310 135319 227222 201585 181233 174791 690223 30675 17727 119630 180139 160984 49934 616184 531138 175084 169305 17647 184456 170983 178609 235180 137583 26519 565432 124563 192447 385677 205091 17234 187438 262999 195309 25667 7507 247787 73969 113976 161787 157769 295486 377209 129445 164068 284937 222470 152182 77300 281640 277252 374539 157912 509745 1769047 254429 126420 164385 147750 56458 283505 88360 190125 308676 263374 129366 191893 213862 503516 225245 193764 124332 137333 346370 23644 55562 110979 39489 279318 185300 416266 104571 165033 285340 14412 134219 95428 10412 80903 296718 7838 174890 201105 173595 153334 188815 232216 192011 225499 183024 199009 280776 246692 12617 235092 102649 263860 426205 225630 170477 14532 72734 180476 260824 17033 162670 844065 982360 263890 83781 246139 15566 31663 GLUTAMINE (M-H)- 24279 27420 7484 26975 29021 12018 20500 18301 20937 21551 8897 16469 34664 8661 51061 13632 8763 19332 14963 21310 4017 11902 19217 29833 32319 3682 7116 40400 65996 8787 27873 23078 23285 2442 15163 7879 20352 22701 25111 23702 7757 30145 6874 6078 8953 19234 15601 9879 41064 34739 5954 5530 25886 12916 18745 56940 10979 21507 19388 22527 9068 23698 24099 27929 54183 26000 21504 25044 16294 14571 11974 13589 14189 14505 5567 21578 19820 19378 23518 25249 41650 45081 19544 18554 5088 24435 11293 9245 13315 21791 21082 12406 21092 20486 2832 8479 6216 14564 18088 16893 12379 37160 35543 19316 21612 6404 32536 18942 20228 26871 20554 6359 3990 7437 15854 27162 18330 5362 38235 22243 19880 6585 18731 24311 13736 17750 3489 20662 34873 24098 7740 19192 22388 19580 15150 10851 30992 15845 18843 29957 35422 18429 14407 17820 19194 15042 10416 21560 11096 7164 30654 27777 19016 19259 22500 36368 24478 19144 15564 19213 10048 5371 7697 7705 8851 26539 18059 26787 12888 19433 28530 12582 17238 15551 17757 13476 4329 18684 16691 19054 21150 18902 31772 18957 20420 19209 22518 25231 27832 26680 7049 17788 29075 21759 22935 8539 10081 34479 20339 18845 34774 27524 11525 11677 GLUTARIC ACID (M-H)- 10459 17769 9704 17680 22649 24426 11222 135858 17976 10505 13463 18792 95763 79293 24227 109387 14481 30358 31732 11413 9115 52037 49034 6423 47257 3817 45515 14806 12473 17712 12824 1073 70862 4870 5454 7961 15688 75250 32895 47454 24813 16015 63660 27742 36446 51015 8234 121815 5331 29916 25412 20421 8455 10130 8250 71623 23455 192055 61186 3056 17648 112647 122552 27774 31609 30288 24737 23196 14785 30802 61408 4855 5674 18353 GLYCERIC ACID (M-H)- 11069 13404 14622 14310 32217 13830 5023 11201 14881 20957 18562 18451 11522 17309 21391 45450 15531 48630 8280 29104 9781 16172 35388 25625 11360 17202 17634 2183 7946 7592 7096 8765 16098 16309 10742 11797 22778 6792 15838 4444 5607 5801 5066 16637 17614 16928 18833 11761 15688 3328 7412 17743 16672 16264 14144 15402 19511 17999 26071 11586 11048 6572 10859 7089 17422 17935 27810 12288 46118 13100 17112 1939 15702 40641 3013 18340 22693 8278 12271 7255 16338 10687 11299 25345 22946 8058 14454 11591 15389 13845 19769 19268 5806 26310 10698 11767 26265 34251 12349 3960 11640 9251 15079 36802 6218 17447 29946 14830 18074 21195 18478 8714 13395 14610 28965 18322 6831 17628 12404 15711 18649 3461 14101 16192 10739 35608 13261 12844 15514 16869 1169 21805 16155 10166 14036 9190 15529 16554 15380 14046 15940 5792 7922 10336 17619 31509 7953 16252 15527 4948 15458 GLYCOCHOLIC ACID (2M-H)- 17934 1433 3701 26107 9228 11302 2045 1354 5361 1167 3124 17809 12350 12584 2481 2774 18114 12877 4086 2715 9809 49759 6945 3059 3490 1880 1768 2787 1987 35400 10857 5817 3228 15596 7235 2818 963 4077 2169 8056 3317 5202 3956 2289 1478 4797 2748 3442 7407 9747 8351 7942 3354 26780 346080 315748 2974 11312 5625 4872 2430 5342 2400 37060 14053 15540 11537 6175 2627 6024 1559 10110 8725 53524 99516 6248 7166 GLYCOCHOLIC ACID (M-H)- 443051 96376 177369 125854 154994 69841 24260 30917 45233 30327 192574 188915 259597 530437 308176 96452 340199 129818 196103 133946 15072 256988 482038 111919 190921 127561 139844 82106 56303 340817 131940 433132 315789 709918 779786 119186 104766 229209 88511 35917 67949 62298 62206 186291 462202 16691 29366 563921 582784 16952 14249 81511 86871 401767 308530 493977 194040 244932 251645 70186 470966 65611 25878 996775 441011 779001 200777 33636 33391 425114 324653 645220 1574276 277398 321087 513716 322035 351734 115335 132785 93424 195905 178084 145460 130000 55504 38170 73188 39122 30519 172864 300992 181407 93820 52777 654082 88297 335476 240799 166065 147949 157118 142331 171637 5691 81401 294043 169325 816086 536730 21109 62321 26338 22678 166209 4796 128882 71989 197269 133458 102857 83038 84964 277559 351191 187134 31332 134340 122372 123612 129224 104161 501783 350119 70852 67521 336607 288478 139550 123104 211702 154266 178805 241351 21955 21166 425391 501627 47341 43032 122169 138934 92041 83568 23904 25343 465554 455052 185428 563818 811727 388052 160983 21076 308711 341634 3527298 3348872 246256 115392 117732 101455 234506 120848 11319 88135 360920 220711 135408 86223 37911 43318 437690 301969 23600 51916 356971 233115 92002 682454 770814 803479 530090 379515 7688 7573 28722 144546 384575 184730 665949 591942 834363 16510 38141 143731 1171741 78359 41715 33173 138072 153409 398132 431729 154988 98306 GLYCOLITHOCHOLIC ACID (M-H)- 20908 149976 23649 17659 30080 8015 33675 28482 65604 47443 35635 8684 11783 16908 9552 4243 5627 3784 49605 47348 50679 64053 14892 48907 23020 17946 54695 16793 15319 41030 18011 16975 8521 32604 18542 87989 24527 39208 12201 8929 13565 51851 25380 21455 39098 108268 90243 48023 34557 16752 30578 17634 38604 5461 13780 35605 20021 34594 16397 25306 43032 33153 5791 2557 26706 14718 35263 41986 5793 15777 9645 17826 9313 4964 49622 22847 49397 101178 26002 20908 14169 26227 23530 62892 48546 61789 52217 81334 66471 59049 14640 15124 82878 8995 15538 5616 4937 16489 8314 6863 15440 30831 9397 44777 32302 9385 11694 74072 68367 12655 20399 8160 16147 13953 29017 17560 38002 13829 21534 22537 9455 33027 13043 4375 53178 34393 20517 21725 29496 5799 5094 7533 14945 10654 5853 21312 10258 6806 20593 55056 23564 21455 98553 26915 98228 82207 GUANOSINE 5'-PHOSPHATE (2M-H)+ 29355 32105 38670 30951 28234 26540 26900 34708 29125 35061 26138 30215 49874 2719 31362 29847 24893 32979 9765 42476 17953 28779 53459 23021 28790 20921 35723 33154 35776 30478 25334 2623 48856 13825 46018 38237 27233 34013 27080 28107 23203 30675 33714 31049 21756 26617 47070 22162 30650 41118 32012 55466 48411 2539 25130 18647 29196 25529 25202 31094 24661 30202 28373 1639 30602 28774 25834 32651 30572 32352 36034 28109 23135 1634 25269 31230 24697 31396 38979 32486 31168 41181 29657 28626 24795 30332 29392 29367 21325 28734 25244 21493 25051 28797 30709 25940 27691 24801 29217 20814 35492 30119 29589 40426 24950 2273 30853 29297 29843 27179 24815 23866 33452 26844 42388 30531 29583 24772 20456 26740 30125 28385 25431 24886 19322 34285 33417 32709 26916 27460 26013 13894 29652 29729 27247 28647 31448 30418 29716 28149 23777 25111 23266 39693 29130 18078 26807 33261 28717 10149 26905 25449 46483 16056 35354 36771 28959 31854 44990 47964 26390 23395 3124 3512 26743 17679 25251 28308 30656 26364 53444 39210 26130 28124 28148 33670 35360 27736 75420 29533 36088 30751 34134 32641 31635 26526 27124 23706 33191 29125 43705 25808 26185 26595 34791 27101 26184 25463 28783 28506 31317 30734 34958 19864 18089 1922 35090 53388 28628 29843 25202 45998 27004 HEPTADECANOIC ACID (M-H)- 43444 95460 90395 99678 128492 98056 92843 66728 140228 45206 80055 95018 60934 46946 30221 42358 41680 96800 39201 45978 54684 131860 108960 51242 35251 54966 89774 31626 27162 31728 87071 90563 51341 65169 33264 42589 45254 41479 118984 89038 88541 73871 52442 94951 121694 70931 153219 93455 54935 49595 24479 29282 20637 17228 95817 58278 38391 24659 27110 29604 43430 130368 19757 34499 40877 42669 65677 48966 41299 76302 43327 50871 35518 39492 33912 57416 53016 111986 38340 112835 95481 80875 58726 63258 73479 177168 95819 34899 38905 44771 47065 133174 72858 23492 30172 47698 45534 28018 22569 31245 32671 117510 28169 54236 48459 45970 39377 30380 39968 79853 74513 68538 50760 260880 74949 79726 40301 14974 20788 61436 87102 95457 63313 32011 25616 103069 67512 146630 137982 41810 49023 56480 58599 175621 96291 58472 76059 89501 88525 130331 69512 36091 29258 75321 199968 106942 79581 45230 135503 86348 58599 68860 79745 135503 86278 22948 39899 34846 29112 34820 27719 87426 39277 61102 41820 HIPPURIC ACID (M-H)- 2327919 1711301 1656831 2310248 2272411 5173521 7004282 2028896 434714 623774 549455 660770 10100000 4642810 1281792 3239347 2846084 9998835 2354735 2515006 349965 2270788 1896841 2127371 3120211 3510915 3404434 3436436 4683140 4653942 1553437 1534430 9496208 8107236 4864299 2298399 2727067 3812245 627664 672856 984607 1742682 998477 1226105 1224440 1455500 4540825 4699270 6957235 9858774 4635392 3125407 5183787 2778641 832492 786440 2385840 988603 842712 910125 668415 579900 364608 3278492 4121942 3078118 2022216 3701410 4515338 2001996 2136530 700855 616469 8935911 8042759 362884 1611520 1384673 1081097 1274057 1296730 1119465 2900148 916132 447524 268440 1308817 2925299 3256015 9947336 1133653 1293484 8132146 8962633 801463 3782019 3325371 1177295 1065506 2820270 372238 1807957 1799625 2646180 782212 2617308 2971668 2414574 4137567 7177088 6357030 4370596 6478945 1479858 1294861 6376439 5364594 657043 4819317 4516629 1290183 1206200 687025 583383 1356845 1280696 263371 337673 787923 869071 705448 2488834 2301165 2194349 482443 569914 356717 392424 342691 357035 683198 739536 1388902 1329449 921861 1291666 1315435 1434486 1330600 1378444 1017954 1047602 480496 396379 4361480 3671935 1678325 1592135 9722354 6443699 2912267 873958 851595 2976099 4021504 4790869 6266119 2531712 2898481 715468 6239003 6214148 462631 403148 2199137 325943 284040 6890690 6647465 1222065 1823555 1370533 1388173 822910 475986 17000000 18900000 2486243 2579360 HYODEOXYCHOLIC ACID (M-H)- 1158448 1420979 1151558 292886 1507167 391768 273173 939377 517617 698721 1557832 109469 826268 821343 86520 214649 795374 715848 413728 194000000 446173 388783 438888 479005 683375 159782 929523 350367 1766343 750128 223146 389135 415094 618299 777423 267686 662474 304554 1086308 314844 883521 419029 488235 969982 176821 79515 554047 1851977 2446540 483620 173688 606606 260504 31226 76215 551492 484682 693374 500531 360410 786957 266686 10032 205000 790523 886416 364719 125760 47393 421749 594991 471034 236458 45049 532164 668355 394602 309477 656626 317016 960716 1460102 1326351 277117 1691806 1474139 322200 509785 781806 644241 90117 522047 644227 1227254 88731 489900 109243 1338852 1205181 1086308 321233 1711520 542124 1836591 474029 71304 81298 584758 460497 500711 442351 999738 202288 367639 627046 2966477 431989 511728 260280 1629846 1395382 246558 157444 616605 482558 41597 560245 483620 430086 409029 1107763 931109 678108 1156147 79914 489087 1881311 1471165 90170 998779 931632 537165 1012411 430736 1660317 620953 384259 440156 413038 157167 284792 872005 525934 952478 73934 1169356 1374648 596794 1092126 562949 291799 518534 184656 133701 170409 59621 418852 601145 439879 155976 2618611 1274563 560184 208509 439678 190813 2278654 786028 73121 162797 476305 433728 1101956 436225 643162 1566957 792635 1759648 172891 999419 106299 387530 1862691 266143 316863 813885 308436 902336 155273 1547428 540681 532747 437716 855663 256999 202557 183018 1264329 929870 1370888 553983 IBUPROFEN (M-H)- 49877 8176 15146 614344 497304 20394 17137 2940 78723 75046 22445 27158 7394 166237 158796 2096920 7308 3362 34990 15358 7145 6931 9666 2621 18930 72743 70562 107792 97382 6027 7992 492637 400933 9303 49947 18217 9809962 6801824 10092 7543 10711 10776 3138 11511 8872 518 498 11348 7990 72538 11188 17716 4323 1809 2509 2423 17216 15083 12235 4862 4539 3878 7464 2128584 16503 16014 9821 12098 14785 14685 19752 19397 5435 4408 5721 2935 6217 3495 4793 7432 892 4472 39108 16417 23906 279 14039 13433 22484 26910 2775 17698 63618 10713 11642 8740 9322 24196 984 IBUPROFEN CARBOXYLIC ACID (2M-H)- 12884 2571 1407 80684 66294 10200000 223570 150364 4308 3722 5974885 5882293 11633 9431562 9688774 6993 10000000 1186 6429 IBUPROFEN CARBOXYLIC ACID (M-H)- 288253 30451 27264 1983033 1396387 88562 42428 8144 3589 87872 86003 5225 8055 1124 31427 32513 852588 765558 16400000 9709 26425 14821 28585 25943 2262 7574 10169 16152 2731000 2416540 157137 147700 14028 18990 25100000 24700000 7123 7553 264787 29122 29082 17400000 17500000 171470 164224 31216 30317 2397 1326 22416 22176 23059 17332 15747 11708 6358 3584 1000 194308 9335 6582 11176 45286 12086 6973 2801 12513 38416 32112 13164 12780 17824 14284 8436 6977 6896 8241 31971 16000000 21744 9294 6264 9287 30314 26682 19613 22288 9203 6505 30024 25269 8171 7578 8561 7821 27846 12953 15429 33710 7480 11783 10424 20667 25415 15967 13348 20471 19123 2951 10795 9570 45555 53607 9939 6042 8060 83062 7972 7379 177186 7216 24906 29549 16659 17352 6310 INDOLE-3-ACETIC ACID (M-H)- 56101 77769 34270 33592 62750 47673 35422 69222 60433 86034 78378 78952 10621 10782 93134 72507 97801 88181 51310 45560 36517 79502 62413 67493 46783 104211 63450 65799 26891 26607 47691 48557 93391 91098 45459 37880 52134 45951 50429 168993 61125 71329 38442 38580 64245 114079 53838 93241 70216 71111 36552 29988 58217 59927 122599 113701 68066 67025 37811 33660 66155 55472 72933 64490 65024 58348 48983 34553 33623 33046 67643 54183 54154 62063 48562 48731 76499 77178 87551 71420 84892 85879 47373 41764 31032 27274 53547 53564 79427 79846 149270 65189 16413 15465 46615 24087 51345 102772 173552 69173 50595 19008 19948 43629 47751 36718 29415 48852 43930 67442 66989 67465 41188 48072 45925 38455 36602 72038 73800 45062 57308 42786 38277 98482 60042 39959 29667 101992 79317 129024 48353 44394 83053 74298 65838 63347 65373 71932 78772 82848 47959 64001 58071 52409 39793 94563 47696 46983 129915 133669 33154 32550 65970 65496 36505 37658 1564215 1854737 76079 73633 63131 78572 54132 52626 64875 61409 51722 52039 69204 63911 43323 36798 51351 51467 44492 49166 70172 37598 52816 40236 52234 52921 48200 56579 83434 82538 91291 87001 53694 52182 100585 145047 64556 80118 65453 68845 37042 34120 74388 58245 218837 188918 59459 60191 84133 29642 37562 37691 104082 48967 74209 73225 60929 60191 56723 58958 160899 161284 ISOCITRIC ACID (M-H)- 960095 1021785 1091116 797965 619201 1362328 670833 957015 2574824 984304 1299272 842945 802290 674524 1071350 893750 941837 966076 1033829 788345 648944 758293 1088429 734915 982496 643824 596860 727335 484797 633931 704712 854118 692685 1749162 777248 1110738 478835 310799 986695 712605 963273 628420 413760 407767 612486 704712 773317 487222 937387 704869 833423 850010 1050569 1096051 420750 577976 265830 902331 659148 372430 913423 914299 1207496 1357142 365519 585996 413824 932217 1229339 1230379 802810 695024 957446 684808 362849 575192 595481 754566 105371 1186145 1440500 1010978 695741 892069 899798 715075 1268102 888647 398849 809305 918109 500878 788507 904868 655898 2422762 612322 793728 699182 705778 706980 806313 688143 807942 1026958 714018 1414032 440923 365432 900764 924923 770959 684813 954612 748876 783024 798066 1033459 536239 521400 744802 358953 824827 819389 918614 359071 698485 399327 863777 1231139 888373 592601 1099829 1111338 403022 791780 874372 1160525 1002080 674922 679435 774770 602878 584468 746082 613282 553270 324196 441431 451796 761558 574075 994276 1056367 628652 755229 693583 658762 806313 793781 814560 935189 661399 781643 931306 799865 1656174 1449184 369090 693588 1010220 1323907 1320087 792057 894713 776395 840427 826790 927812 769157 980709 580541 2239192 402981 639856 553873 579400 773745 371576 921349 908118 627099 866774 546107 1478318 1178870 575387 639918 963060 647070 854941 378388 657368 695754 1022349 703552 896422 821386 644591 580289 689967 640267 810336 1504619 1122736 831460 720848 ISOLEUCINE (M-H)- 787281 400825 331246 469619 457410 510312 342723 473595 543164 581566 865886 412636 630848 602478 1004180 508578 1220935 437755 415434 370577 470531 347953 724921 703917 549021 575409 216354 220483 659936 803655 480257 456134 831384 776189 464654 454351 1011188 778028 620106 828727 366613 293196 542920 188363 571858 513963 386386 558667 800086 731715 542920 457723 568604 578072 525500 451463 450015 370037 867412 523193 381245 759631 874816 695759 690134 482731 310000 281609 417188 382784 618381 538445 664007 678925 643384 653796 512869 547549 553993 609214 1947339 1438964 467361 411691 465430 362064 509978 534417 499114 387428 883689 684675 292341 298295 554012 310689 1200635 34033 603909 645420 688658 181176 174454 682588 818876 463220 437853 581891 569924 735915 653410 657663 464339 514331 460768 547250 477898 556508 550600 673140 566838 572707 409964 961960 132213 548642 473571 442695 363391 609373 448788 418582 259014 496571 716321 689091 478596 651694 720362 618425 743956 1101054 459835 897880 533845 293023 590019 545991 679015 622332 608760 569705 450100 571305 402517 402893 642982 682030 568876 418500 1065112 503786 765050 866733 505413 610477 690676 546848 537925 467827 600439 522969 1032021 792422 539023 648130 410361 430266 705393 625579 986044 56309 338528 355743 56622 223721 337832 392450 466823 463430 560775 472422 670475 725624 266674 255729 571708 507497 744782 395422 825783 544471 642964 518868 485095 287496 464796 498413 824160 690420 866197 725885 600508 542920 724230 780147 631592 578510 KYNURENIC ACID (M-H)- 14497 15061 18237 16160 4542 6952 38128 22091 23666 26356 27091 10893 15608 15450 27868 22536 14985 9201 17925 17470 5649 12819 24611 24153 25878 13006 34048 32577 11651 11466 17560 17077 5234 7765 5780 20510 17087 20560 36676 11301 10266 10457 10644 11106 21399 19117 18029 9225 13070 19414 20982 16755 17153 18026 17302 12753 11750 13416 14070 20691 15347 28651 21151 18986 14123 11577 11556 19134 15133 20436 25014 16779 17182 17480 17583 34589 29491 25173 26412 15750 16710 13332 11837 11350 10578 28854 25114 32668 5033 11313 6619 22523 17515 6040 15336 13388 3492 3284 21902 30398 21501 22167 24468 25093 20821 22658 24503 13561 16787 17459 29434 20839 25313 26507 20385 14779 30569 28743 16873 18579 3041 8104 13500 11326 28154 14556 11569 13716 10258 19532 18020 19301 19363 19382 20154 27164 29782 10585 27145 12328 14069 14086 13549 16961 15270 14922 27184 26614 19458 18041 80207 80917 20542 19989 34541 27525 13573 12825 13400 11142 12270 12197 15715 16587 15564 12683 16909 15697 26381 25147 12820 13385 21727 28856 15733 13623 18825 19996 15013 15311 31757 31937 19864 17406 16192 21559 21578 55672 52247 10178 9650 23790 10694 24519 21756 15135 12756 28340 32977 22533 23115 35581 12888 17697 21434 6933 14517 20651 20430 27527 26266 L-HISTIDINE (M-H)- 9316 14000 5641 3473 15265 14509 3509 6494 19053 15484 6674 10911 5399 8777 13807 9022 21915 10275 8187 13270 5261 23559 9831 7024 7820 9729 9455 19267 15739 5257 14196 20579 25787 4147 6087 19885 21643 16511 6149 4463 3263 15450 12726 13483 15772 13439 18875 17987 6446 7984 10843 11596 7981 30479 27155 10650 10145 16842 9330 14077 22358 6927 14831 12017 10527 19740 17947 13307 22828 14535 17534 16148 9732 8333 10458 11662 6630 13700 17830 17662 15146 13680 11679 11997 23596 21333 14277 14689 10332 12954 8728 8508 6156 18298 21968 4870 13792 13816 5916 8522 5483 12859 11766 4460 14212 27165 30202 13772 14148 6799 14954 10385 11678 14183 12083 7528 5378 9489 17163 10165 9635 7052 15428 16292 15591 7808 4367 11501 13841 14610 14909 13695 26521 23361 6720 15839 17000 14774 15117 6603 15643 7589 12029 20107 21988 24205 12626 13936 6437 17672 6835 9320 21252 5948 15299 30481 13361 13327 19107 17825 29119 5581 13468 11395 12959 19210 8422 8608 10741 8899 15002 12962 21306 8969 11403 13680 18385 6950 11895 10599 7329 9004 6869 5587 11325 10153 12626 15943 13826 15517 14125 13934 11476 14649 18026 15236 6297 12972 5905 13685 15573 14189 18014 4298 5438 21171 15042 5006 6690 26644 7206 8321 2937 11260 7733 4475 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 311035 286463 260817 252472 287200 250967 251256 285596 260970 232156 292877 309555 294112 300007 290618 298516 278728 322956 295715 288136 264382 272856 278269 288197 303419 295712 275700 266597 328040 284842 295277 305106 258328 288365 292749 315784 281645 291306 275519 310415 322391 282120 287216 297854 243146 311903 205250 304628 290817 296391 291262 281876 288174 273466 300931 305890 303597 269093 303109 291121 263470 304928 312573 292611 280349 273688 333518 340980 279579 264810 380769 300623 287048 279324 296186 294002 352863 303483 319617 284920 296063 285853 316202 294841 286482 322192 275308 281133 302559 282450 315540 250112 301363 284148 292050 340882 296469 304593 305980 322545 325386 264309 257043 259390 270036 293181 376103 291379 303685 288227 293919 307745 319657 284316 284612 293697 286935 288801 286973 279686 313215 334381 270038 273639 258811 331599 289889 289576 276753 265942 304667 292667 279991 270974 296114 290177 283533 271894 288986 304253 280572 273738 262976 281926 239945 294322 304025 292247 303585 283182 310681 311267 282815 297503 288814 293214 276793 288933 294353 274869 283135 270766 294699 295878 292667 263939 300050 296701 281467 283725 306243 281807 328906 304911 298562 287496 273937 292747 291775 285359 292213 294419 263376 296767 306051 293303 331211 310941 293616 280975 298641 290844 277588 267031 264334 261907 312484 303163 304580 286394 294813 287521 342855 292617 293466 732929 281252 280110 958138 888993 306100 322376 292667 294581 292721 308782 287616 300579 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 19958 24243 175288 170258 26007 14436 15696 10055 24611 20080 15806 25715 42119 39402 15230 27568 18468 16774 45342 33296 53562 23971 22924 21400 236569 25463 27537 30488 28969 26447 94320 78009 13121 23266 29342 29522 20529 19616 28828 45098 38036 40877 29273 35450 24011 50204 22482 27051 30259 41357 45235 26954 34376 27244 22364 93369 124357 70356 59708 22713 20223 21859 16062 31650 37782 35541 84696 41442 28165 18157 19976 16922 22844 23547 18114 18509 34232 23939 38093 29696 28582 39229 47075 29306 30788 23764 21906 35314 31570 32256 32309 83231 111609 26689 43649 57816 20844 20016 151189 158080 30193 36200 51135 23850 21270 261432 25553 42093 15980 29418 28808 45710 16630 26425 27955 35425 18904 29279 77238 96336 43280 29837 52414 21986 56547 23370 20836 37877 66053 58295 26966 55176 26715 15683 22414 18960 22742 37409 54222 25537 29362 39022 18132 24757 26276 40173 32952 36606 40082 64385 55987 25966 23912 29565 29362 31129 16050 36903 30415 36778 39073 26633 40160 24433 25356 42879 39841 37536 43643 24253 26759 14230 15401 21662 66248 20864 27265 23859 35696 28614 25647 42886 39233 22742 29251 33635 31779 23763 23409 23158 23653 28911 25645 26361 24621 15674 17190 44752 52300 17816 17060 35313 57886 27981 29129 67583 335694 66898 50156 22435 28458 25954 29393 106758 99507 LAURIC ACID (M-H)- 97519 57783 101085 102089 147832 114496 68611 77008 68801 69489 76937 60277 50836 50857 22782 30954 45286 48958 64796 80673 55676 111086 109131 69317 109918 25805 99278 61727 100379 77370 10879 11245 78977 88456 79338 59942 59345 41838 79084 76044 136906 152704 83475 71860 414334 61029 36899 29671 52345 64737 29688 14905 184648 416298 24879 44128 27195 13707 10394 40839 105230 58229 33185 49205 29317 15688 36162 47102 66441 36863 72145 189245 45384 44766 51880 49451 64759 91890 51033 51868 45718 48903 75945 76226 114839 124125 146087 94144 109681 523274 59580 41692 145746 31594 34201 270505 65662 112340 56228 160456 192216 65687 48131 92188 141716 75334 69878 304803 157583 142357 83065 46135 49842 75365 76632 84933 61883 60304 81383 221455 149497 44597 21543 115384 84627 73807 36271 195439 82405 71463 130172 70510 173695 109900 146590 77802 21271 16646 45729 55528 108182 39491 64524 31078 166820 152739 44600 39091 151143 198167 81636 86123 289052 229427 75371 35283 26185 25707 78596 101268 104706 142595 90057 65839 59129 37247 139555 81681 162369 138752 63926 59145 132233 107018 95721 72968 181382 83883 53847 47676 127315 245721 71724 140302 99462 64958 204827 216449 143183 73519 40845 21526 439881 617234 72141 44838 57105 149229 107755 77802 297645 84154 79459 51424 146150 165342 46540 28036 20847 25435 59772 55684 99607 63799 44588 32224 LIGNOCERIC ACID (M-H)- 6701 8256 7577 8967 11025 14334 6871 4897 7317 7585 6238 5783 4079 3876 23876 3608 3447 38779 5962 5743 4484 13538 6219 5170 5201 2236 4915 3526 6398 4684 7679 7906 8203 9058 30694 33222 7148 2797 7742 6016 4553 4555 3981 33054 2230 5959 6264 9322 5891 7444 2756 3937 69906 30276 5263 10843 8335 5047 3546 3265 4567 1647 3130 2788 4880 5053 5462 6350 3459 4771 5482 9053 4135 4808 9144 7548 4409 8897 4689 11055 12846 11750 3900 4780 8276 3623 5782 2580 4001 2766 2627 3731 9168 7079 5980 5942 6264 10742 6034 3430 10146 5776 5371 3244 3742 3243 4948 7820 12717 10110 10567 10437 1823 5690 6885 6509 2746 5091 14694 20501 3657 4145 23733 24217 2715 5282 4093 3978 5303 6733 4181 4404 7104 5541 9041 6290 7941 8282 6228 6968 4632 4308 5290 1926 5641 5351 3644 5448 3732 3776 14304 6484 4595 4514 18702 5031 5214 4844 3530 9746 10247 39786 28940 LINOLEIC ACID (M-H)- 2717252 7518108 10900000 11700000 9226111 7036433 5837134 5318018 9153927 2944205 5587325 3895090 2569403 2018153 467222 776420 510565 5442377 1960665 1960951 2073858 5417554 8619824 2311680 2279819 510401 12300000 3224040 5311168 2738230 319310 251038 6734840 6178920 6186963 6173654 1376831 1973706 3370259 960024 11700000 9617591 7120154 3071134 2150792 5391360 9587129 1785997 11100000 7260729 3404515 4007536 2798143 4280521 524218 899638 1071580 1654461 536853 429037 4821526 4249913 2725470 1411219 657861 450235 620959 221380 2736376 11200000 1623815 1129874 1067738 2882164 718302 469246 744593 678057 3078307 2556923 807565 1371467 2234926 2970186 6883441 8623502 5746728 4129821 8122882 4297581 1294731 2897298 5214916 3434001 3112087 1514546 536026 2622360 2422657 3775900 1402643 8000848 8111635 6512380 3917473 9857139 3675355 14500000 10300000 685639 381466 7024451 3135475 5115887 5329387 3814640 6263820 11700000 7867651 1111462 2353283 6751341 5002621 538946 612743 8038341 4582388 11900000 5502666 5793692 1410176 2239285 1260955 939982 2503233 2273351 5926296 4179688 766233 461699 1094933 2088900 8730287 825371 2415292 534896 1566539 1695449 1027410 1300194 6863304 7775221 6058344 4684705 13200000 4232268 6454481 1846051 747977 987509 3480008 5745792 5507565 4078841 5011757 2837856 1252668 1091847 8505657 2534775 9191302 8658214 2314870 2781418 3143557 2075313 6423154 5267825 6533944 5468729 2411477 2607362 4854559 5195718 1362755 901071 2970186 1726015 4941133 1701089 1349916 2168182 7370683 2885096 5705508 12900000 9173598 5828811 1914474 9816935 8098958 4307992 6841767 1818277 2988493 3954629 7367220 5281937 1087678 759970 659175 909954 742889 616634 5378266 1643276 3512668 2372006 LYSINE (M-H)- 9220 8512 3834 3383 8722 7594 4579 12471 5785 6720 5818 6018 6211 6300 8347 6365 9698 4652 7161 6201 8842 6244 6685 5399 5562 7856 4251 3419 9162 6532 5900 8174 7538 7100 4831 3978 10334 8430 7264 10317 5263 4633 8091 7399 5987 4716 6281 4445 9816 7466 3811 4417 6495 5373 9740 8618 4012 10150 5194 6087 9058 11301 7639 7427 6907 7582 6679 7032 5847 9600 6363 7876 7627 8001 9085 7236 7190 7303 6510 12751 13668 8132 8816 4051 5172 6356 6529 9837 6492 8374 5212 4808 4874 5407 4454 10502 6409 7851 6236 6093 3373 2472 6475 6349 7067 6088 5982 5768 7512 9834 7926 4702 3934 4565 6538 6379 6702 5569 7267 4072 6214 5044 8629 4551 7632 7704 3188 3699 8964 6356 5355 6225 6633 8921 7310 6746 7622 3886 4608 6940 9954 7059 6399 7662 7107 7126 7387 3842 4895 6733 6284 8860 5065 5606 5729 6159 6263 6413 7308 9338 6268 7231 7025 5557 4942 11070 10602 6124 5789 6708 5109 11000 7613 9931 6559 4881 4860 9266 6914 4376 4273 4779 4898 5824 7028 4636 6801 6410 5920 5219 4704 7274 5760 6437 5636 7618 5970 7272 6347 8032 5620 6529 5826 9953 4018 4720 4627 6240 5123 8455 11692 6606 5988 6883 7911 7344 7166 MALIC ACID (M-H)- 76088 130847 222096 244317 115291 186347 139305 140309 90335 181290 139991 115153 90596 86034 101697 217329 101236 89069 111684 148485 205085 123677 3755 116428 180408 151701 175909 215630 110031 162547 152682 194034 2379 143286 39188 163102 97399 3889 160929 100600 97769 81421 122378 166248 347023 130704 501385 136117 82749 93989 120604 123919 234904 255192 8159 223276 108710 131647 141937 102238 121206 119790 135697 134439 163688 173910 155623 139038 60463 150118 149303 145673 88990 117724 1485 73053 115567 119651 116516 154772 111241 133392 99123 111851 100482 126386 29214 126811 77635 127988 129789 217410 112419 121226 79348 33370 136961 88316 113221 139757 172899 112347 152451 104131 157504 119085 86461 215830 160352 122452 170506 227648 188892 141716 182266 53219 139025 136067 154376 158408 149274 143699 141893 136438 160096 148082 122971 65118 79843 244153 243663 181205 191294 154909 165630 102731 160851 149584 106470 111185 36362 188024 115101 177189 100881 223324 131168 161499 141768 141197 148002 41243 6613 64902 136160 179436 222355 171616 171740 57366 123597 69125 108495 28743 116439 167477 160134 88473 118481 115193 160038 151301 154510 192941 129035 104248 134186 115873 134318 129121 150144 134318 98868 96741 122637 165803 135882 114655 127806 131166 126140 130532 148817 7386 12362 84575 76612 164037 170751 117594 130548 179290 201534 164668 121495 64383 131272 178040 199612 76499 219491 102566 34774 138109 156356 161205 180725 MANDELIC ACID #2 (M-H)- 282091 297423 628305 186934 526198 78685 954025 984282 37291 18564 859027 109392 71970 17222 16327 9065 5659 77365 54088 24030 25064 27067 362770 42483 16797 165918 974572 59535 358313 43848 7411 438719 22167 190271 16170 91020 91474 147230 10716 274025 66320 257635 19794 33591 20783 336418 80632 1732804 143673 428857 648013 3174 16652 10372 14447 27280 20165 30551 18501 19501 13678 11808 23238 14795 28215 16549 37761 33790 578059 42722 491819 40235 41597 3316 10216 62757 898334 29385 135079 14362 121605 5468 71182 15090 11016 5100 62698 40500 394603 229917 40880 50385 72542 37270 63679 250926 25925 109946 738130 170982 2727 52272 139090 22892 3099 108180 91499 1124926 188316 606522 1783 69796 80707 6343 306651 3108 75751 95905 11203 11303 57385 76998 1206519 72542 473629 28878 662087 69872 16749 24685 15204 7212 175818 635746 48341 372121 22952 97653 141175 33884 32893 6103 288126 726254 126834 21064 6412 636754 13183 6486 7095 66078 358399 143992 26357 37968 581170 37071 34172 35805 59013 44863 5600 19182 49850 73902 175343 13740 13761 79261 4514 3115 12671 19891 MANDELIC ACID (M-H)- 20946 37200 73804 75239 24956 19548 136761 27301 108004 139832 29128 21797 27352 24595 58331 53219 57295 17439 39125 36906 19637 26403 35446 38083 35810 65101 27028 26096 26390 32728 101010 103775 53922 49838 9257 5107 34573 28935 16788 48377 15154 13023 19968 20848 17707 15443 30597 31813 37776 38861 16420 20018 33400 35615 33825 30635 129613 121273 29625 28551 31823 24059 37320 31813 57162 54323 36190 27607 26116 26260 16952 16842 37923 34525 27768 24525 38705 40285 53957 46860 36717 44247 30577 28259 12924 12881 25781 24373 26386 28079 44188 22139 41460 37045 15709 10680 36720 54080 28012 44809 24486 16077 16680 31813 33065 25936 23381 27556 24775 28609 30885 23204 15278 14991 19883 31245 19233 54327 56175 37198 33983 60812 71889 45069 41490 26863 23012 21195 16277 55164 39854 33477 26061 19597 59087 52192 28980 31668 41298 39309 42856 50654 22189 57239 14064 64434 28107 24738 24078 27392 10258 9837 21198 22443 26733 25568 116822 130836 26067 26970 43214 53806 18247 17876 24755 5083 33585 34802 36196 27677 33517 25172 54055 51502 31194 32525 31193 10713 27055 45746 27714 35090 18888 20004 45671 46661 27906 34249 28030 33107 39709 24424 48357 52196 28010 27820 13705 13193 32230 20144 75056 70578 29660 27989 55942 122482 37238 39669 55026 32033 48953 62013 20095 28985 26599 32780 103547 106604 METHYLMALONIC ACID (M-H)- 32724 40568 40698 107047 49069 37742 42541 29315 107439 75482 66960 56392 83675 24989 29725 57076 62634 71488 104705 77849 68656 49107 61702 94469 95206 121123 42899 58846 31180 104042 28827 44570 45799 228473 65046 6351 34867 43112 44021 51519 55070 40771 54899 61480 55717 36002 63461 38006 77696 53878 79965 58046 74277 6592 49244 40966 39119 10336 75649 57134 37803 37961 69571 64401 35568 40727 28428 52750 68500 138423 32101 78425 72402 63233 201013 51985 19291 52914 49708 49296 35361 41788 48073 37496 47131 38567 75334 96628 66511 35951 9962 41409 24681 52586 31353 42933 50179 42712 48147 64531 44440 74375 12440 38078 21075 54439 54775 62773 67479 44031 75965 34920 52687 24437 71611 55242 72866 74591 72055 45196 48194 87253 98272 87561 55575 63276 70794 47865 27312 45749 51207 17105 41685 103813 86503 43379 88817 26779 50150 68571 33323 57280 20700 30955 39858 47450 81289 73023 103946 154779 163934 29126 43599 55338 34566 33964 78748 87748 8283 163816 54334 116307 39806 28497 51278 65507 51537 MEVALONIC ACID (M-H)- 18020 18751 96139 101574 26734 32201 83613 62605 51365 53624 29594 14949 28540 72551 42413 33581 47549 19971 38980 32946 21017 35411 23125 12475 10126 40629 37265 12403 11771 15146 38365 30764 32506 17222 66748 67843 47898 31352 19262 17917 15892 20403 45303 16080 15713 26961 17625 17107 58421 58034 78667 63937 25132 17249 124085 80251 16102 17972 18906 15418 15565 22279 17537 37848 4126 46650 51071 49945 19166 19907 26182 34455 36097 25697 62344 15193 54590 47343 25921 95403 53995 47715 23489 18800 25042 15671 16522 81579 35188 40573 13214 20423 36571 23569 43506 14584 21555 4876 96147 67843 17982 31906 29207 28378 36039 45820 22702 28516 25606 18798 16417 40700 27862 31300 26173 26415 35593 27027 33132 29382 29086 17676 32105 34026 15426 45488 95056 9515 11932 19312 58351 40862 47884 75290 72345 34089 43950 54432 55297 22182 29406 23724 26768 22851 18141 19249 16054 14222 22463 18466 34696 31057 19330 29207 44327 52435 10101 46040 26743 31370 29032 21731 164098 195921 32208 37177 16838 22672 16161 74681 38966 53558 20959 32716 86600 33124 96908 19797 107162 27173 8320 13628 23959 28754 21699 19742 5920 29632 11256 12678 72228 69130 23196 22564 26182 24318 19367 22631 28523 27352 37601 53390 31702 29020 31725 50860 25921 40534 36436 56513 14467 26174 26648 110346 MYRISTIC ACID (M-H)- 214712 300305 396425 386838 552428 385024 276897 368468 378711 186143 390191 288145 236950 217681 69621 107798 105830 225223 170056 205140 202260 483106 417186 186777 198220 122050 478044 166813 462834 223960 93241 90457 387937 376601 266976 240998 147437 137113 216656 174299 488725 423048 418935 248962 374478 244200 277825 148501 490726 342685 219276 323645 289817 430564 75413 101104 64624 83686 57326 59890 206359 286977 178952 119505 95085 87620 66187 49350 299013 576231 173625 104930 127826 380901 73149 88932 110776 94128 396452 138286 189619 182229 187426 352005 399113 294054 274807 757448 387980 226826 465158 379491 242674 227876 119222 96810 432137 195689 503781 180912 526727 575858 520178 369745 386738 280991 397395 323113 130168 89001 679197 250028 175902 196804 240721 265749 512790 350346 159958 316916 922907 490645 107254 91137 874224 453000 475577 238347 636966 153135 197125 208244 154327 314254 263099 902206 429661 89244 74040 114743 178744 466275 86934 227302 128346 258187 228849 124347 126513 420297 487280 259440 234095 845337 441539 106690 79134 81195 236032 361350 342266 335508 167920 114998 95197 544486 242673 535846 433085 160095 192226 306887 270232 476273 329635 471638 348669 151543 147773 409803 523315 106582 86877 236261 135738 503557 361194 224395 182354 322282 148976 512752 840483 376212 249453 195755 609300 422973 278924 754769 163389 211069 202978 447598 380611 119029 115711 102969 115860 144138 139469 358363 179276 254429 200580 MYRISTOLEIC ACID (M-H)- 60160 85877 87617 78362 144159 137684 43262 77860 62479 35784 98765 89970 46588 70768 17170 11382 13949 32415 60927 96671 53134 151992 154836 78456 42065 29142 150787 73274 91640 91758 18817 13935 208220 186767 55317 41505 28374 28139 84694 133468 131793 136945 100393 66292 195886 42471 38366 21434 38238 35943 45037 39726 115237 219505 17877 32706 22114 37041 5011 6107 52201 77054 56710 31751 47683 21406 40943 244824 262087 62392 71921 28267 62119 45401 29947 36687 35390 127298 183220 64145 41596 55792 59466 59283 38193 211283 169508 137127 84924 166337 173976 67671 36376 131776 20045 20694 146450 61947 174271 38619 95735 105902 110618 57413 160265 50053 108714 83830 43848 36591 140028 156186 98966 54851 100834 106220 61307 43566 59103 147713 312142 292831 19292 13006 190354 138574 83101 36896 211648 92396 119674 72945 71793 197533 218596 244760 143232 13730 5074 56034 43319 183709 29161 64813 28652 239682 235750 11720 12269 184665 195841 38510 36845 292183 162164 85134 35313 38218 37281 59752 99628 138872 230906 101410 59691 12502 12859 146274 91111 132757 106042 36359 39385 264156 282089 152337 138530 200298 122276 80443 91731 181626 299999 77313 55821 355052 221596 119759 136214 85181 90938 88504 33723 96946 122222 137627 90579 50134 217535 109261 75556 170786 52573 70100 26981 199983 193257 58965 25707 40091 56819 21843 37946 65227 37929 74603 61388 N-ACETYL-D-GLUCOSAMINE (M+CL)- 16135 41602 16893 17929 15576 25205 46504 40190 15491 20871 15244 182905 4948 37669 12321 23805 16331 8700 3785 11235 12306 20740 23680 17614 30873 44605 24079 5346 11395 17832 12874 9833 30050 26440 17230 9978 14181 8691 9336 7544 5803 4315 6690 12640 5433 9760 40048 N-ACETYL-D-TRYPTOPHAN (M-H)- 10982 7730 2029 2685 4829 4361 12878 5840 17757 23948 9374 4943 11233 3062 13809 7502 6197 6177 9810 4048 6129 4400 7966 11925 12531 6364 16118 7487 7995 23883 4384 5835 6233 7396 9245 7353 8366 10496 13695 7905 7536 6307 12323 5843 4407 10035 9785 10590 12667 10022 10913 10093 11114 6403 11860 10292 15054 9508 10372 5916 4001 4131 6242 17184 18096 6820 8720 13498 17300 16018 4123 3871 4736 6287 8606 5900 14592 12839 14483 3356 6743 8350 7404 4162 9515 7755 18543 13009 7783 9351 17775 3615 7579 10702 4868 5691 12265 5715 5632 15416 14032 9011 10936 11664 13726 13267 12013 2518 13870 4699 7521 5997 5941 6837 7325 5614 6943 9094 9577 10869 8368 9942 9983 9220 8330 5660 7793 6893 4347 6457 6366 6728 9635 7799 7894 6402 7275 8863 4220 5610 15171 6083 7568 6276 7835 6620 9400 8980 9241 9535 6147 5243 10571 12524 12183 4890 8200 8063 N-ACETYL-DL-METHIONINE (M-H)- 42131 37890 25079 21560 29307 26223 31294 33646 35233 41731 31081 36043 39281 23796 22223 34754 33154 13954 17107 25394 25361 99626 34649 19608 20326 21655 22164 32165 66987 63349 20663 21303 22656 35696 42467 23074 24567 26592 33842 33153 31048 27012 27105 25596 20293 26609 25858 28448 23808 15092 19292 21169 27335 25171 33323 32833 24889 35412 29046 20805 55369 31729 29618 28357 27017 20154 38980 49412 22231 27727 35750 25075 23387 38485 38580 32613 38284 44182 48762 25696 26078 26789 31267 21675 19810 24377 20305 40474 40151 23857 31078 26601 25378 41767 42364 23864 25460 35181 47819 45450 26474 29490 32360 25699 27054 28127 31051 27142 30387 30712 28403 31118 N-ACETYL-L-ALANINE (M-H)- 99890 86259 186171 187358 119996 192741 106574 159412 137787 122947 170531 138815 114220 137762 120137 79386 93640 109452 115641 143214 135839 97908 91212 164686 154773 117535 120593 124763 118367 120391 135128 97045 94929 103950 114664 94633 116539 89189 87897 109363 102032 143691 107217 85701 118833 83476 87988 103428 104782 106030 115849 107597 114022 188405 173714 83382 102695 91102 104979 98710 107738 107553 115968 91870 92554 78987 85205 95618 94016 97763 121270 119857 126700 136554 106239 103788 132585 138679 81355 87630 117459 111658 96182 94985 124207 146416 123654 110613 108724 126542 124423 104660 113864 101577 145869 139322 146194 162711 143241 82032 113415 117205 90320 110712 138038 133014 162804 168710 181140 143784 142254 162275 83718 116870 151159 158622 151185 143032 86380 111783 134058 127326 143434 112091 112018 81197 117947 92295 117049 158619 155633 145755 163637 125650 111106 113043 88149 65234 121912 133020 49194 57464 114728 122467 148568 150043 146390 142135 138462 132380 115819 124772 171705 134586 128419 100402 106873 104000 96540 92970 103179 88878 117409 100449 91822 109367 132146 107284 140821 89606 165753 106628 125512 146726 134167 106982 92087 153833 140743 118197 148673 116098 94397 98936 110078 187347 176120 140968 131364 136049 141234 143829 101851 114506 129663 278544 131254 128432 103481 81878 91909 96693 120720 112931 132644 116366 119175 N-ACETYL-L-LEUCINE (M-H)- 9305 5454 6337 9704 5891 9253 16882 8615 12578 16724 28859 9549 9529 11783 15073 13561 11182 7491 4060 5891 7573 11413 13773 14021 6911 16007 5282 11485 9084 12346 8059 8876 11126 10037 8242 6472 11702 25394 8901 12313 5272 9853 8769 8417 23421 10037 6494 8486 8096 8338 13189 15523 13873 17181 10913 13683 10037 8416 9066 14160 7138 6734 18357 11586 10037 7431 5941 5377 6735 8304 9212 8449 8785 8799 10054 7258 10101 6445 5796 17737 16576 7907 11752 5152 4876 9312 13092 5878 8018 9946 27320 10228 7269 4638 3737 12666 11891 7164 15570 10994 5231 6327 7909 16750 16872 5682 12363 7891 16427 14779 17138 4788 5096 17543 13150 9940 8648 9760 6973 8266 8699 12098 8814 8125 11809 11305 13059 11383 11969 6341 3693 10902 12040 10176 11616 9686 9184 8331 8393 11569 11180 6575 7523 8509 13015 7417 8362 8242 9099 5658 7747 10837 10138 3138 8398 8456 8159 10480 10037 8822 9826 8655 11722 8048 7734 8740 9214 10577 11517 8374 8716 43890 29101 12360 13450 10924 3661 7408 13167 12375 11705 9143 8511 9951 10657 23774 20989 8809 16277 8967 7689 17349 15143 15203 14146 4627 12868 15666 9550 12835 12864 8165 8732 9582 17433 16570 22620 8519 8055 13271 15559 6353 10885 9511 13969 11579 10853 N-ACETYLGLYCINE (M-H)- 27160 19965 7136 16297 147289 26201 12707 6969 15244 12121 12126 9244 4974 4554 18785 58292 208051 5872 7429 4075 2841 25730 12785 12467 59843 54371 7691 6157 2688 13342 13991 5887 6040 5415 18847 8465 13059 3059 4749 16043 14508 2299 3278 54617 26863 11141 25749 19014 19143 7787 9134 11288 9802 8724 10226 4475 4732 9960 6305 5559 5700 3012 20568 16768 18100 24649 25735 15655 4241 14211 17954 17919 12562 20636 18388 4425 3112 21158 9152 11784 4994 6558 34850 16209 15246 25640 27659 13333 18201 9773 15841 23269 19176 12344 13562 10279 4915 13349 6698 17907 15554 N-ACETYLNEURAMINIC ACID (M-H)- 67300 70652 118901 84317 131506 89750 66331 86884 21499 86734 58491 141447 203742 171909 90658 115361 57646 45718 126392 125363 87157 103876 99687 133311 122440 70900 123721 42958 26900 166279 147375 59217 187639 118875 189312 92545 125212 105922 119628 103683 99197 125072 107306 101542 67361 87916 25220 90336 159360 48702 110502 77649 85292 104609 67253 70194 16661 103264 115473 106827 60985 67727 100834 104218 171788 71537 35519 90589 120081 85555 47439 161562 94347 104700 126558 160166 28066 107236 24724 129452 132348 122816 104026 89613 149271 132085 175095 147778 15567 116885 105793 62182 91911 96561 165717 29921 114562 112867 62579 96313 101124 119978 101873 87068 128135 89177 59976 71864 76304 142727 117413 104793 102664 126461 127498 104985 105766 72420 97900 105717 105757 34630 139992 108981 50428 20368 84220 144496 64230 67832 114757 96111 126976 46906 73834 64504 140858 123553 114138 124247 103386 112236 91169 93930 133651 65842 157776 66809 129763 161641 156784 126639 127376 76019 121950 116570 133773 71740 34324 99742 114588 67777 159988 163680 70568 73693 97240 111283 112080 105827 105491 79597 94508 112259 101629 153678 115574 118785 112926 88301 166055 171052 76266 107000 128178 43010 107737 101873 88304 109902 59430 117366 149008 41133 56165 142511 127016 114408 114657 105580 114087 32277 106117 62257 148954 128853 138580 73598 132327 176758 86774 78816 23711 89568 134128 169004 164418 N-ETHYLMALEIMIDE (M-H)- 27236 26489 34521 32629 45557 39271 23449 25236 45857 51160 74382 22682 21841 22484 58887 83252 31328 87389 76357 49802 61764 58601 39269 122882 28573 27289 8214 62358 65491 37704 36874 49851 42932 60196 54321 59565 24437 19171 21609 16872 19295 39528 36496 21757 27384 24244 24376 31873 30586 99881 90838 36393 33228 35295 36496 39315 35338 22841 25721 35150 32114 35433 29993 37957 26971 55205 50708 36958 30248 27739 6775 22589 19085 58137 56725 10020 38020 34695 96198 89080 100294 95138 28539 27807 30959 30088 19686 48030 37318 33382 52248 30006 35719 38286 111991 39867 12178 32904 33312 6364 9654 30181 25180 55744 52264 38416 37363 24227 48938 39350 39039 35749 30053 59831 60737 65615 36339 80601 70200 75595 81142 75494 28417 22701 96656 11366 23971 19819 62908 58237 38723 42665 29240 31258 35359 41470 5747 38775 120414 28650 28694 22701 24026 61019 58231 37454 34520 37069 36937 40324 39111 42288 28004 28577 26357 41169 43566 34442 33075 34120 29441 18794 16510 37874 35343 43528 47132 57143 33711 30220 30208 78039 91129 19419 35701 32743 31943 38985 36723 35295 97029 8815 10882 41932 42647 12340 11675 75064 22098 11870 43129 43303 28850 22179 45831 44573 66388 12294 41680 42065 41338 40122 30603 33258 7323 6899 NAPROXEN (M-H)- 10300000 9900991 12500000 6628105 6903886 2526804 800677 726547 1032 4804195 4848100 4145992 4293472 5389621 4655125 15400000 14600000 2614757 4775039 378061 409487 133093 140544 12800000 1818138 1800920 163334 152061 7912633 8638308 1600 4321364 350832 358007 NERVONIC ACID (M-H)- 14906 62019 78005 108872 56894 52812 75288 27807 62699 35631 67029 64277 31504 23614 3160 1836 4808 60764 18114 20131 47426 74707 51738 27603 30299 3875 40261 19037 1207 94089 90452 46337 56363 34373 52082 38864 8524 44714 42379 42506 31322 24861 36205 37965 24395 84113 69129 31070 32994 2246 3631 19120 5926 29806 66845 22001 9004 7223 30022 73169 17403 8715 20297 27152 52386 44164 9043 36348 27132 38189 10880 21331 27835 50822 89129 7254 71462 57774 62674 27145 18790 61292 82546 66545 7296 37825 2295 68473 56301 14506 21787 19629 21455 17758 6995 7573 14592 48298 17708 46549 11023 15260 18234 26705 45168 44134 85609 63937 70326 41375 67573 37777 4039 17932 50097 53475 56928 39798 9605 9292 58113 37730 51996 56523 22839 26813 25273 17542 84881 68931 60886 57923 47162 42784 65184 38821 5705 6623 52376 93296 52513 48369 17921 48502 48051 38659 35888 9130 45352 35021 1869 25928 14696 4001 2214 43524 26926 67839 41634 OLEIC ACID (M-H)- 4050533 14500000 15700000 17900000 16800000 15000000 12100000 9426369 17500000 5648621 13500000 12100000 4473909 2706610 571387 819185 842413 14000000 2863082 2806522 6406726 14800000 17200000 4721544 5120793 663445 17100000 4205210 13800000 6890857 201012 132092 14500000 13600000 12100000 12900000 2057923 4022603 5977397 2238627 19600000 16800000 15200000 7245409 4199244 11300000 18900000 3366808 18600000 12900000 16000000 22600000 6057054 9474296 340331 680185 2277353 1795079 774675 457786 8778866 9327072 4200966 1440244 705399 351236 1207353 305201 6890857 23800000 3048030 1808839 1753046 4685617 1045649 600737 2204038 1347865 11000000 7260892 1766627 2927436 5137223 6726191 20800000 26700000 12300000 7933949 25400000 14300000 3224394 6606634 16900000 8854253 6064693 2664699 713343 6287402 4565529 8401738 1688179 22000000 21800000 22300000 11400000 20400000 7430314 20500000 14000000 881027 490537 13600000 6573840 11200000 10300000 6143378 12600000 17900000 14100000 1661199 5147409 13900000 12600000 694347 695146 25700000 15700000 19900000 12300000 19300000 2439969 4779231 2516899 1702672 4726439 4272394 18700000 16500000 898714 390849 1386174 3501546 17000000 1155640 7456809 665619 2080509 2476765 1077619 1724125 14100000 13600000 12600000 8610837 24600000 10200000 13200000 3399630 604599 1351846 8161310 12400000 13200000 8731117 13500000 8588786 1253727 1086376 17900000 6608714 15200000 15200000 6466344 7754835 7215109 4256586 19600000 14700000 13000000 11300000 3214424 3901754 12700000 10800000 2637005 1315090 5571850 3202500 12600000 4287724 2402522 2899715 22100000 7319941 10800000 22800000 15800000 11700000 3656151 18300000 14100000 8399049 17700000 4303183 6148196 7351579 17100000 12000000 1244468 737795 944901 1031885 832851 585518 12700000 4546507 10100000 5819314 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 1867 5980 3728 3037 1511 1761 2427 3193 2513 2968 3067 11515 5079 2678 2712 1907 18459 4033 4021 2113 2159 2117 3735 3030 6029 2363 2260 2525 2410 2083 1982 2581 2927 2567 2404 1997 3469 3378 3007 3121 2978 2029 2610 2061 2906 1740 3316 OMEPRAZOLE (M-H)- 38036 45799 36129 124044 6607 18112 27365 23476 77282 58380 44420 1196 138017 150824 166772 120957 134341 8434 7420 67916 70167 34759 36826 62837 46733 45986 33977 31200 31482 86128 69903 10516 57163 61105 41700 47248 3628 1953 5410 33393 26630 79929 288050 44747 127470 6694 7206 110402 97844 25998 22756 97586 91123 85975 121786 120760 124541 51664 47695 73577 83885 58730 49566 69849 62245 96530 68388 62839 87512 67499 ORNITHINE (M-H)- 4499 3693 2783 2951 2859 2355 3360 5143 1603 2439 6006 4055 6424 4602 6617 3860 3881 4714 3609 3115 1921 2182 2145 2036 1660 1462 2957 2293 2160 2735 3110 2912 1901 2624 6234 4698 3104 4608 2247 2127 2593 2742 3562 4416 5792 3461 3247 2862 2802 2971 4614 3826 3874 2571 2706 5013 5305 3834 4060 3091 2061 1965 4394 3965 2562 2921 2202 4349 4409 2476 2300 3124 3842 3344 2042 1216 3935 4306 5379 3416 2784 2988 3212 4141 3163 2359 2017 3049 1420 3696 3270 5667 4493 3968 4433 3021 3275 3670 3431 1860 2875 2587 2001 2040 2312 3054 3312 2880 3837 4059 4896 3941 2439 3538 4060 2557 2251 4295 3638 2709 2537 3304 6036 4759 5483 4334 1343 3056 2889 3294 3447 2740 4712 3493 3218 2303 3943 3336 3214 2848 4956 5019 3927 3680 3222 4073 4212 4509 3589 4592 3556 3426 4129 3232 1972 2134 OXALIC ACID (M-H)- 111355 76384 161218 175700 77860 67836 167699 15524 103244 69088 110333 125473 247659 162981 124011 131534 123345 100722 99706 69168 138207 148392 104172 156582 171005 83251 135493 100939 87890 151294 169133 98760 58944 210376 192154 90410 100002 102448 109883 173180 132761 132599 90644 86956 83868 74948 97498 95508 112177 188902 125288 68126 78163 62657 92399 255045 176393 99838 137480 99584 121558 106534 117762 107044 111281 160526 93393 129192 92440 99665 47234 107992 153223 207934 143171 116378 150400 59122 53675 97431 111281 58647 90735 93163 82472 51536 92095 171742 108598 59830 137112 89995 108595 101004 75002 146338 116483 190834 178720 199512 143648 136422 110019 73548 89994 118348 64199 55597 114743 134001 129064 119052 67465 124101 129635 151809 111870 123758 98457 121637 133922 116077 54378 96989 188094 16073 92538 145432 143956 117787 93513 107786 126293 60384 132889 74596 121220 121872 72507 118606 211629 135093 83267 111434 86869 123189 153971 139362 122675 89522 176760 117222 125864 110779 118467 92499 126796 71552 107553 81161 97573 49353 138602 123593 70155 189109 150785 132580 160064 66837 129218 100789 107104 135874 114633 41842 111186 100835 108749 130802 135999 248865 113644 154767 116620 121118 94549 69995 115316 132240 125273 56605 99424 104615 101539 148445 117344 135108 108142 91256 74259 136673 128580 100465 115064 194592 114892 85091 184445 117117 116364 100900 180350 155497 OXALOACETIC ACID (M-H)-[-H2O] 199017 184220 153698 153531 189348 206798 140115 145914 219002 146438 179622 177974 170719 152232 9156 207585 137342 216517 188848 184297 230640 231165 155733 143330 191228 191412 181741 182518 213280 15408 205299 217761 211165 215321 171702 198999 41372 167937 183753 26541 208335 193131 192585 195079 217814 187882 165306 191276 186390 198721 205887 179372 165150 182170 194744 195081 180820 166926 204157 179077 206181 173333 192724 211975 146218 200406 214025 201101 190404 171859 217212 206124 173678 167794 175676 131107 187000 186074 11743 186277 171828 178376 182965 206499 180889 195439 186432 170756 247903 205708 176692 204443 168985 204914 122076 193649 182348 194451 175601 202408 219275 142890 190782 186448 205571 171757 168481 195732 202435 200877 205543 161204 191434 154631 176644 188745 163824 192354 162744 185446 151493 173575 188122 126535 191249 213445 195002 182052 168235 193224 186373 27005 174578 205206 196786 21764 170964 171299 147216 137324 189781 191875 208007 44441 222812 200922 37424 188657 166310 135837 156419 201687 204315 196859 167875 183858 165605 179038 161060 150780 142984 165960 163572 127250 140650 164359 203382 176763 205231 185050 17137 210352 208506 181942 176109 153615 177868 149156 174579 158267 142653 174414 154280 17172 134372 174006 208544 213992 161000 215267 194346 61546 163811 177558 136533 197938 148242 186721 26494 179529 202461 177057 157738 161954 176125 158045 178557 169776 167130 213305 164262 216250 183858 191414 189484 167653 161489 26452 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 700672 2996002 420948 6998 17774 8476 90571 81263 9705 4963 4446 495482 219872 206994 317862 331729 4004 3148 196246 220924 18410 7335 107585 101898 23487 19491 692086 788178 1226687 1284939 2457043 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 1546 795726 385 1273608 3275 1109 546233 2043992 1708658 1445 1919 1448 41510 89854 411 64160 3889 244937 222671 506 64197 32380 34778 594731 672 701 628 1009 706 263195 255583 780 472 17151 16243 474634 558874 205 1029 41614 37925 392640 448918 109777 60513 287843 287564 8273 7176 126707 125103 362843 323322 480994 550884 622824 781171 443 704 1732944 30715 36684 PALMITIC ACID (M-H)- 1041203 4507282 4696866 6139903 4867279 3962861 3604289 2336155 5159671 1111445 3994033 3267828 920969 679030 259949 446613 334959 3037054 641297 711317 1670604 4880520 5784898 1109902 934621 521163 3821608 628954 3214375 1410220 290581 312879 3470980 3503389 2805450 3774203 435421 854152 1136795 666876 6703258 4897954 4590465 1566791 1246802 2509420 6045855 1035454 6478500 4068208 4455153 7551769 1255759 1947329 263892 337117 518802 426001 210287 161916 2565557 2387693 772246 350090 286224 270538 322611 158261 1660893 10000000 835332 525342 485701 1041924 391298 343473 664127 463077 3007602 2116335 507681 796756 970728 1329389 4612079 8873087 2280991 1407123 9912147 4627602 970001 1961370 5994695 3208226 940061 798762 343924 1543459 1131732 2406763 767483 6691346 6786584 7648065 2655775 7585348 1863647 6741083 4158213 393245 274752 3810870 1364036 2305027 2362688 1329586 3815062 5415114 3902378 559402 1232996 4909328 3216092 313111 395429 12100000 5418659 6823088 3559699 4872905 465148 1028179 853577 625680 1301549 1256665 6014845 5148212 328728 197652 439694 729057 4409953 372188 1881191 514799 593132 737400 353014 594516 3217977 3220252 3140477 2232015 8071841 2524693 4555480 1017137 180036 345287 1792288 3468257 4403116 2376015 2714980 1640532 392103 371851 5616985 1480777 4649629 4983520 1335022 1563014 1775049 966387 5913099 3425609 2924203 2685420 691184 1007084 2461851 2565954 519560 308160 1991392 986244 3554558 1102338 606794 788970 6872306 2084344 2456296 7536885 4331185 2700953 921361 5238138 4109848 2058303 4711112 835767 1551964 2380480 5203066 2990681 386642 497911 397737 447712 423679 372703 3333466 759003 2289076 1137076 PALMITOLEIC ACID (M-H)- 477845 1788807 2000339 1965402 2917151 1945922 797703 824925 1541403 536141 1715769 1425205 687008 606763 76670 101938 97977 672250 405978 517167 1128687 2463282 2001203 652567 515626 258205 3006060 625909 1168051 632555 31585 25346 1880480 1750608 1033119 937501 232968 308176 801658 632333 1774795 1435418 1388180 691932 1480653 725877 1239765 364242 1640112 1010511 1218459 1369716 844636 1694097 54030 150213 150867 357443 45320 40521 923621 781686 497140 298848 130162 78013 152432 47032 3175063 9822941 336980 248516 140965 519585 208523 145912 295799 293879 1475914 1730547 211945 327374 463878 601789 1546686 2029911 1137985 1029040 2733554 1358315 734843 1602173 1438861 683719 1132514 415201 143160 879485 532780 2071297 274103 2402996 2574392 1898274 998358 4347674 664462 1626857 1175117 151014 101260 1747834 1097838 647306 687812 870395 2096436 1724551 936052 419264 1278791 2789910 2340230 114864 87246 3851131 2362667 3332820 1028536 2661487 578727 890135 321581 303731 1141510 1078255 3364193 2231642 78013 48681 265835 370836 2700884 162583 1237528 253984 859294 892993 126107 141117 2827039 3190115 771211 685871 5942578 2165385 1366513 441871 302271 373683 637617 1323121 1703915 1597353 1460716 735280 159325 140748 2574877 797915 1601165 1224180 586270 663146 1311148 1028279 2819354 2090963 2209264 1499902 649187 669569 1518423 1972293 366443 270012 399426 282493 1133368 578344 490650 497068 2070171 659243 1098107 3382047 2374124 1301554 454149 3499303 1586332 867278 1863642 440996 673898 496962 1514943 1159952 255821 191863 219729 344169 131449 130097 900589 382059 1029482 785052 PANTOTHENIC ACID (M+CL)- 2822 6828 12412 21528 29959 5353 11087 9325 6062 7319 11161 2374 3096 1386 5867 4594 7493 11146 12007 18484 3590 5137 5928 15628 17435 12748 4462 4532 4369 9752 2272 4509 8667 2728 4933 4870 27495 52934 47977 27365 3090 7554 14233 3055 PANTOTHENIC ACID (M-H)- 74298 66165 58025 54283 101823 98060 166335 52598 439874 506815 58849 67537 63721 57999 110014 312477 118128 177400 154626 190933 21831 45880 152609 192040 138368 217501 187378 146291 70014 137860 90611 82423 46836 52337 83650 83270 73306 93016 81133 104433 95546 125485 193872 192564 382280 121723 171550 93602 51184 45662 70831 74613 76156 117911 36433 70181 62024 95690 34126 62799 78458 131039 46673 57774 62311 98528 78948 153572 176941 88909 70506 104952 127788 131618 43840 40081 112384 145724 134035 206514 107674 107324 158252 160510 270238 238072 86329 100198 184465 116589 96352 101571 62837 72229 103451 216699 72279 39853 75729 42006 69994 151587 112069 87928 105102 172732 62970 277260 157326 116291 208394 51601 186191 45198 49455 64466 185992 138707 313124 119635 50505 126996 147649 163685 327565 93735 130635 73331 60260 72858 71510 66129 90833 219020 57601 81800 109079 120598 100042 76302 300733 94124 24889 264119 31534 164949 229221 205599 104115 155358 111432 160509 141069 136278 43150 91151 208217 298891 109079 117861 95308 694629 124544 152220 200169 233770 100777 116332 184217 213887 49415 67176 59627 98527 117147 157090 58074 119662 31293 112872 73896 99002 86763 102808 111066 123711 49150 73603 451735 600252 82293 158116 106367 147852 300268 369170 70222 56515 57297 18548 162464 228117 35601 65059 826652 177298 118120 145124 193373 94560 65670 83707 48427 70202 52428 71139 103292 110574 PHENYLALANINE (M-H)- 1635390 1370661 1601174 1634385 1630156 1566299 1181391 1658407 470229 687676 1779340 1284693 2104144 2044432 2124855 1590006 1875096 1347805 1611786 1482210 1600645 1265593 1823517 1856484 1689452 1213064 1369648 1301981 1696457 1648684 1473872 1508522 1537106 1541285 1655495 1546152 1801382 1702361 1689607 1956133 1302558 1308480 1269261 1226424 943931 1500598 1232927 1958744 1844061 1893488 1042376 1096855 1628189 1575386 1930734 1760521 1482919 1273892 2069624 1757517 1232206 1634610 1688044 1628189 1954930 1791939 2148716 1531770 1334495 1294196 1401982 1179898 1569755 1628189 2601621 2271576 1602720 1513181 1817205 1675907 2325560 2011345 1878092 1748884 1569585 1487523 1644288 1538101 1651960 1530198 1925874 933685 1471137 1282476 2301381 1400145 2024357 1345321 1435761 2158897 1838039 932183 928845 1599008 1834669 1882588 1262199 2699620 2611969 1952714 1865927 1695990 1714495 1149660 1310809 1691165 1942430 1854231 1920195 1621768 1846511 3744840 3291952 1666429 1259744 1328926 1169682 1139710 975491 1638274 1662427 1582087 1637293 1448791 1822973 1803653 1801566 1798136 1892602 1678428 1779933 2216606 1885476 1985903 1576735 1236726 1590348 1596173 1898955 2018355 1743178 1750041 2066426 2106960 1629608 1484085 1991560 2127784 1235794 1179389 2427822 2053864 2268632 2286927 1786983 1618722 1791426 1732620 1440667 1465034 1528535 1414179 1964784 1670548 2043372 2031268 1176251 1618663 1739262 1754108 2209219 2266857 1258866 1408262 1569563 1639798 1517430 1539477 1440726 1487320 1258886 1295046 1409620 1439932 1281496 1347893 1831338 1754794 1738129 2019782 3507783 3137185 2101061 1891082 1977487 1064661 1575047 1565057 2088800 1908196 2482118 2466050 1069200 1057597 1701589 1942287 1863219 1891649 PHTHALIC ACID (M-H)- 1005 4895 18291 10468 3099 10379 12703 12435 8054 5999 6144 6447 10947 12135 2555 10288 9986 12673 1968 3188 11252 2430 9904 4552 14861 20125 20164 16620 1206 4440 1387 6310 8004 1185 9171 13841 14449 3977 10838 11677 9809 10416 2121 3251 10720 8385 10529 10582 6224 4274 3535 2306 1424 7261 11726 78209 12936 12064 2132 9220 5969 2245 1682 2054 5701 10600 3273 1950 3270 4081 760 8540 5159 12058 14575 11713 12432 8802 17100 3019 9614 12344 3869 3348 26486 34683 6310 2239 30132 22289 2747 5214 PHYTANIC ACID (M-H)- 5016 11518 17776 20539 23174 17768 16791 18914 42175 19056 21151 16496 15055 8717 7518 9280 10391 12932 8524 13207 10022 23110 21653 11179 10730 8512 14077 5780 4200 3076 27682 25713 13230 10967 5894 12311 13399 9254 16853 16067 18560 14393 13481 13122 11707 8990 27695 20607 15549 3732 4170 6222 3203 12233 12140 10309 6554 9472 6469 10259 27582 6792 8249 9648 12333 23919 22229 8358 17666 9472 9022 17282 9042 9187 29527 13397 6222 8359 20697 20773 21151 17317 12647 13601 46214 26188 12553 20964 8690 9821 10988 6618 8519 17780 12244 8596 4762 8769 14671 17356 6683 11995 6446 7551 7372 8063 10175 18212 17760 10896 9296 72043 25829 21302 14225 3066 5232 22629 21546 17141 11182 9030 7209 51813 21386 51498 40404 7822 14411 11142 38139 18362 8793 16246 25302 23628 42848 18634 8731 7339 19204 50539 17237 14297 14481 23881 18877 11774 17317 11376 44670 31251 7009 8389 13398 6861 6445 3916 29621 15079 14951 9634 PIMELIC ACID (M-H)- 7690 4227 3129 2608 1544 20375 4601 1515 3917 2491 6754 3582 2278 3613 2239 4844 3216 3321 3544 2393 2518 4254 2161 2615 3266 2799 6521 2075 3601 2734 4514 5455 14842 4314 2040 2192 4674 5098 1595 3387 3368 9306 3878 1095 4801 2893 2881 5055 3304 5384 4450 7981 9923 15290 3647 1107 3146 3149 4436 5837 4601 5240 4688 5200 5059 6190 5379 1246 QUINIC ACID (M-H)- 29395 27605 326630 71169 42335 17012 29341 24260 8067 12042 13710 22475 37672 24945 31692 19514 19811 21340 7082 20364 17640 26188 43278 35693 20152 24982 23677 22355 39613 53687 12567 RAFFINOSE (M+CL)- 1270 2631 4417 6160 3830 1386 1924 21880 6406 1928 3614 3297 7244 5678 6861 2498 6701 3967 3595 3291 11481 2779 3288 2982 5907 5218 4103 9434 4931 4444 4893 4342 6526 8626 15773 6034 4773 13104 7637 9658 3687 4414 7559 11940 31674 6580 3353 2982 1576 4493 4819 8600 6938 1713 7287 8415 3263 3415 2461 5241 5571 4380 3681 4486 4044 5613 4060 6289 22560 3760 12747 2460 6418 7140 8177 4041 2750 5305 13572 12779 3257 6678 7670 10141 2887 8395 8254 6028 15808 11235 13612 9518 5175 3089 7269 3908 4012 2896 2058 5543 2001 14767 11536 4518 10962 3188 18722 3762 6434 15219 2042 4879 3392 5838 4224 2724 8989 10365 7766 23897 1751 4239 5870 2990 5380 4635 6574 5676 3264 4281 6775 8993 22908 5861 8502 12563 4375 4200 7915 10660 15597 9691 9253 3676 3539 3911 7620 6833 12786 3191 2978 6929 6990 8310 6591 8030 5233 2276 1917 4558 3700 13451 3219 2038 6486 3899 8182 9556 10570 2964 3052 1774 1566 1770 13449 9953 5833 2657 2674 6869 3934 10179 12690 4204 2953 6359 5297 5511 5341 2716 6362 5352 4686 3350 6555 9541 3673 5284 4192 5537 3897 4173 6042 3169 3343 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 22660 18587 11981 12784 8397 10984 17862 14754 9354 20760 25278 48435 13561 92041 19254 36998 24780 16914 23076 5273 5433 10586 12509 19974 22733 18785 53106 11307 11159 21391 22799 15871 19553 9127 11505 24088 17045 38687 33914 18347 21472 12277 10324 50872 38953 15258 18997 40934 39611 59074 56540 22974 25624 37918 27124 87543 64055 26836 31101 18091 21411 24153 26511 46660 24016 14586 10214 68910 32212 14715 32665 19230 9940 10688 19389 32498 20189 14685 50957 53539 29779 21669 10704 6090 20571 16120 18335 24421 44709 2205 22786 23486 62010 11413 22225 20746 13577 11850 34958 21743 20508 35548 26840 36551 37566 49222 5915 41000 51461 23579 47533 35340 30407 23386 21279 22382 21367 13170 12244 18646 16628 55192 30107 15941 19947 44716 38582 21005 20095 95182 70543 15603 21508 28557 22652 29941 14504 28405 29354 21673 25082 11159 14235 26760 19626 21043 26610 12985 21358 12686 11217 30251 25607 11107 9081 32857 30188 17876 5305 45662 16503 18000 19824 SALICYLATE #2 (M-H)- 145800 174559 41687 37895 856323 688282 116913 149234 47248 46958 75416 6009457 114689 108156 218026 621871 128649 162120 368041 326890 9716758 468761 453463 446916 507010 260256 345157 326423 188680 187204 349406 346897 5047158 4538099 135097 118234 1248698 1109941 168012 429809 6122936 6365299 205945 192418 92090 178180 677015 1177120 150455 135713 1031662 1036442 110902 106533 101368 86155 655470 567308 189394 171127 144049 134968 923259 845643 295118 238710 279588 203132 2594729 2203661 103152 91254 607398 707679 32565 25100 100917 122103 2146289 1596774 473602 448116 4383727 3742958 87015 73455 308005 310017 134505 132533 492650 89550 190024 167942 257650 145135 206349 194325 5088288 465352 110646 86328 86725 2392817 2552830 12600000 404088 53831 52804 5832184 5307634 141308 128899 120723 109165 61629 12000000 107539 113491 186280 424197 155980 133770 116097 500223 841939 607102 126737 101379 132265 1527610 1507263 151889 123438 106745 89528 221638 222658 1170827 1148409 192214 303252 106000000 251168 10600000 308968 260962 248040 143432 172074 35284 31059 316117 282678 159635 173271 81916 86544 279588 276324 354594 298920 116989 113869 253064 231080 279588 309782 226579 179505 541517 404521 56400000 55700000 97064 92092 467540 161865 208701 101352 159694 154373 108805 128407 335726 297418 83768 82564 79825 82898 193460 4060377 25500000 27300000 85941 90126 3764996 3247778 105555 106000000 112497 100773 3960060 3290699 323026 79801 326859 317638 217700 131577 204456 203487 242909 284438 74359 77861 83884 76187 SALICYLIC ACID (M-H)- 7137 20222 13591 23409 10740 12947 5061 3235 5864 26841 7129 1538 4413 9661 7491 10269 6902 10780 6947 18031 14879 6686 17546 11545 782 11852 4203 4704 3228 14772 4771 8543 12525 13526 7343 15228 9004 2980 1860 SALICYLURIC ACID (M-H)- 5770 1191 1774 39212 34828 6027 1945 2637 890388 5775 8976 16575 12894 6085 21363 18930 1103650 13252 15305 13994 19274 11813 11151 11406 4634 5921 14460 15599 465596 436416 91229 72186 6647 25906 536658 610288 6917 6445 7937 59116 79376 3534 2621 61202 59906 4878 4229 15623 15912 3512 3133 4782 47294 42494 15466 14305 6426 4083 198856 180762 1388 1551 20335 26991 1288 90850 71701 11095 13297 180940 160074 14748 18803 1648 2095 29625 2102 1690 8299 5155 7726 522053 16901 219563 252045 1466135 12095 4114 4062 150608 173445 7974 3332 3106 1408589 4115 4569 15567 5105 13353 13099 22597 18184 3111 2807 5748 81024 77961 3213 2142 6449 5843 5348 5198 73408 81487 6445 9231 9341851 7654 1142775 15004 13564 3906 5519 13365 12907 2779 3223 8158 12672 14460 11223 10852 17128 4840 4435 3978 3874 13550 8384 6848 19551 14735 4754536 4444735 9946 11576 3230 8378 2736 3862 5092 7853 9037 8481 2689 6874 422393 1502255 2430446 2439 3771 324024 254587 9459597 2552 107392 105396 17762 11480 29206 30723 9800 8245 10135 8518 12623 1910 1903 5553 SEBACIC ACID (M-H)- 27479 32174 78279 67952 594227 393282 100261 137036 14928 11865 49212 33747 45945 38464 28170 29904 64447 35108 24691 23739 27368 95027 32780 29414 32535 26531 72271 73079 34099 37416 28511 31866 104449 105830 27298 22972 35145 35256 15747 21988 28587 30820 27336 28663 25243 53651 31911 32355 24660 21364 12381 14049 30422 30511 37984 29088 25041 24487 20261 17422 29516 26682 21981 21231 51553 42065 17496 11665 17564 19079 10872 16317 23864 32370 39581 41373 18551 23829 27668 32200 28942 36344 24268 22013 29824 27392 22632 20591 41285 43169 20826 27578 27681 33141 39874 28180 28805 38537 21470 25178 12632 64117 72171 38466 48620 52911 15706 44469 41582 54365 57116 103130 37201 39781 46180 86169 50047 38183 36976 21853 24280 65125 70229 56290 20302 14550 20823 27839 31570 49113 60596 36882 15815 13011 25151 22989 24678 30844 33844 42950 24706 23752 67141 23318 26481 27320 25767 24593 24330 30212 29444 26161 44690 36253 157095 133429 109367 130524 25674 24482 22513 56407 33501 25976 61296 54522 22586 23333 21361 21892 33141 31895 21456 26322 33141 33039 104479 43756 18945 75700 19659 21748 39429 43403 21512 19929 34812 35602 139063 116886 31192 19396 23863 21395 278432 264865 31031 32182 36974 83970 30654 26277 54420 49686 64689 86507 25052 19191 27532 11956 21658 19113 41083 35260 34053 38704 24916 25834 STEARIC ACID (M-H)- 620030 1780241 2771683 3535793 3145207 1655125 1197483 780120 3788468 622507 2371899 1255184 783678 584894 394580 482708 476283 2444227 554073 560072 1011070 2075686 3073124 828444 425701 573936 1976443 399322 853150 1071345 254005 295576 1543057 1936353 1400426 2173381 429974 899151 843821 498647 4376874 2781922 2243865 932332 574612 2311856 10200000 1159918 6713635 3759394 1194649 2479599 919690 894282 308322 448871 912984 266236 319339 186879 1159391 2144344 571470 329260 312067 330003 708379 188560 644817 4065491 1131532 845199 402592 501756 334556 359901 589123 276711 1945289 715013 492635 641353 562211 578477 2713681 3462334 1456131 890589 1821268 1237268 620635 1736415 1699340 823958 806570 834890 645488 875478 715046 1429711 421088 1878747 2346526 1778418 893261 4099295 388228 4344120 2665046 479751 273186 2045681 708853 1236124 774684 665809 1454522 5341783 2198241 503008 723804 1074823 1256469 368348 436454 3348505 1213086 4988486 1623665 2332588 355298 633103 899389 293199 764973 707812 1049309 1305148 404427 209864 551857 514518 2892437 796477 911044 502174 496999 499486 406245 651511 1564530 1188319 1744748 1176572 6471019 1179648 1975801 749183 202061 328335 1366460 1541668 1936602 881057 1358695 1984561 403570 343691 3541201 789453 3699934 3324562 836514 858988 829781 740688 2770569 2239122 1705534 1319063 606438 926859 1529374 1359616 356864 269371 1020053 508981 3022907 939433 417113 341724 1956244 1195513 1656187 6890913 1747910 1115524 634065 2516550 1583912 893261 3098915 587273 758691 556646 3119480 1514214 348149 345643 391550 365103 380956 311013 2486111 638109 1102220 739318 SUBERIC ACID (M-H)- 17136 36656 76670 80137 25649 28487 88468 59946 74236 22633 23423 28928 30056 18994 39363 34746 45661 16537 16739 22437 29441 44387 52549 40677 37429 30056 41537 44427 16935 36732 24051 28433 15733 17229 16391 35087 29963 22110 19373 31456 35801 19382 24709 39496 41151 46080 37219 16715 23790 20624 40619 16009 20623 46528 41012 17919 46511 37090 26326 29315 30949 13889 28629 21892 27208 20957 12524 35085 28612 25919 7364 21480 14614 17457 23215 25126 14539 25918 16919 30671 17084 23871 31041 30056 15996 25949 19690 37887 37511 28864 8849 36389 32106 42172 16415 45663 38398 29294 35694 21922 44858 73228 33130 31707 14925 31509 11951 24913 32082 49650 54682 24966 34514 35578 76719 13258 49840 103828 20993 43761 11508 27089 49836 20717 19082 20481 74720 30959 111693 31295 12400 33560 17134 44411 29539 26074 37627 38042 33189 30101 20936 28915 17509 19579 41033 23205 36413 23012 28958 29866 63963 52741 60867 69336 132622 27898 59340 30350 54085 37164 26811 52421 65675 11627 15874 31693 52709 24689 43122 5597 8614 19866 53649 50593 38802 8371 83185 23011 30573 47369 60856 58673 21596 18172 32282 43909 63126 28399 12970 17865 20517 124597 129127 26133 23749 26569 21602 30042 8298 17869 62520 102909 20118 38133 52429 29171 16604 10590 26795 43483 34002 31770 52727 15462 SUCCINIC ACID (M-H)- 108984 86415 109116 213253 72655 239412 104447 120704 89736 192292 103004 104720 137120 212151 116834 138422 96742 100149 133884 296486 254182 153783 118775 186567 338369 211332 110887 242529 121629 237395 96449 197720 97532 121935 109226 204096 131105 103605 187153 220042 114265 209952 71654 134125 545294 233864 127232 282714 66634 85064 116715 154954 147292 563316 143455 225289 76371 150798 102833 252306 94983 144101 106850 176518 157263 166008 120720 240815 106950 244043 132797 200724 87686 180580 145980 149686 126905 186793 106497 162985 90918 242809 94826 181101 84389 208851 140941 324792 129157 296148 120319 166380 111205 269771 129792 840354 160491 100548 118247 131672 94800 134652 172479 107387 157263 122849 138707 150206 201997 94025 327992 189782 190138 109889 204231 288650 229286 82480 177355 261722 171900 152347 151314 170486 167481 176460 205895 101253 145499 185014 191390 250828 181873 315037 130656 330857 136787 157025 144641 363031 166002 177289 187533 113214 207494 109671 378560 372107 188567 275255 113579 160626 118246 332946 110226 312416 153331 645680 256951 245491 116127 155118 160710 229215 84579 262213 102668 287732 111693 257832 104771 187100 130026 177241 209188 315332 66810 138198 136450 120836 104009 271572 124986 301403 113756 192498 122588 182402 106165 390410 231370 284607 106211 310082 104219 239020 85005 147956 211182 241618 149515 231578 157362 411605 434528 188916 104412 426926 422406 230470 139738 203973 111146 355512 125225 157263 156751 168945 SUCROSE (M+CL)- 8960 16748 4931 2007 25287 5358 2570 3180 3844 4487 10201 4054 7563 10347 14687 7682 18683 10482 8873 11492 3862 4102 91445 5906 4322 2097 6519 4160 12571 6788 7652 4783 4924 7224 2382 4997 15234 11224 4878 6089 8986 17998 8177 19181 6520 24282 17799 10447 4350 1770 25154 5385 2619 4396 3475 17889 7131 12665 15881 9389 11896 7304 4829 3222 3969 7748 9624 4170 3467 5533 3392 1397 1733 2479 3534 10242 3114 1607 5919 2863 5324 5533 1713 3637 6031 7578 7480 6350 2885 2627 5022 1199 4059 3527 7509 3302 3064 4743 2463 5827 TARTARIC ACID (M-H)- 23800000 1600 1314 2122937 1993873 THEOPHYLLINE (M-H)- 684661 556329 745859 703886 584603 512860 66375 388660 663057 703850 791138 145303 340159 326409 540699 89109 609261 35974 952131 896462 237290 1932173 45473 60901 525834 709890 175990 170889 39733 38670 714953 477470 14578 16102 578999 387602 544884 556835 17956 39338 393865 603504 798943 803552 655015 20322 119527 158654 526880 512191 1240466 1318846 658644 652433 390372 382775 913280 1165723 76186 53763 492799 654629 250640 255905 83945 89772 105044 137541 484880 475068 679557 837880 546205 615433 815045 767223 205666 281976 203904 268035 575480 507716 469528 448807 56752 49244 304671 275878 48942 50737 33231 663220 82461 48165 34262 17478 833366 264293 685241 756765 124464 549795 541444 437154 436200 182622 434572 269167 270581 698233 644592 366612 417817 685209 649160 162922 162234 381294 352739 887442 705155 697048 863818 596559 67506 767254 886851 635292 543877 971682 552886 535128 44999 31982 671678 482736 25062 126697 112881 860802 456660 612267 927091 241012 675787 43619 26394 239837 240140 381993 354821 18102 20520 520817 492449 1196656 970840 164927 169667 486398 388126 258631 250173 477545 412497 205638 242074 1010819 965154 491818 438347 127887 138597 675010 663199 1795826 448304 156945 484684 443197 593998 514326 463585 465380 71741 115014 688966 659118 237878 704367 1166110 1173009 509406 468364 300357 290235 719769 605400 97426 52560 292564 411006 354156 71845 701174 691087 586433 131516 1091036 1013263 508024 542601 379946 375590 489897 502690 THYMIDINE (M+CL)- 7637 3619 10838 9917 11544 15300 9966 4657 11726 11398 2127 8698 5898 16477 29212 5780 23424 13638 9830 13583 9922 16546 11440 6051 9483 10356 18934 28107 24001 12069 11854 15904 28898 14912 5378 18513 14627 4475 7152 14182 6008 3065 14274 12723 20535 22795 6055 5991 5484 7031 7748 6820 4371 11158 13984 4075 8125 11685 2084 7552 12981 11895 13151 17465 30623 13995 12667 7685 12646 7569 14407 6703 9904 11168 19521 20461 4611 7482 10444 15712 13707 16733 13967 19375 27698 10238 18743 20471 16676 6620 13320 9706 12737 13007 7697 6347 10691 2442 8162 10023 10327 20509 14668 24958 15469 36456 9292 10654 8472 5646 8108 6971 4235 7548 14380 3124 13863 8035 7020 16571 16986 5297 2560 5675 11999 22050 2980 4413 4640 15843 16617 28266 9077 5329 17268 8882 17764 10051 9921 23596 10824 11131 27303 10413 22478 8688 17255 4788 8408 11379 14056 THYROXINE (M-H)- 24830 24375 35002 33382 22394 19086 19573 22370 24772 30389 29282 27719 31101 28799 20401 23509 27605 20275 17897 18942 23978 29576 21828 22374 23451 31897 12863 13085 23377 21190 27247 28155 23875 25638 31933 30291 23425 23324 25038 26753 22279 25811 32450 31830 14964 24692 4765 17781 20731 22796 17857 19202 25283 26105 22756 24987 28989 27119 23248 23154 21121 26471 20242 16932 30087 28159 19838 13868 20252 20293 22803 17484 22721 27693 23377 24237 22922 22777 19382 16844 18497 19874 20632 19995 26943 24042 31154 32368 40334 37987 23654 15007 28023 25314 32237 21254 16775 23989 27124 20666 35121 20548 20143 21482 25539 25562 16872 23171 22576 32303 33197 23637 22318 31438 31141 27800 24354 33204 34946 16531 18885 21936 19768 23303 20816 25040 20795 23520 18881 19019 24483 23398 18572 16402 25764 25260 24383 25694 13566 15496 26299 15980 17012 26988 20489 28113 20018 19939 12935 13806 18051 18754 31807 30760 20932 21472 18667 21208 26193 24458 16276 21102 34844 40796 19366 18844 25096 29194 20222 19611 29019 23593 23991 25377 24984 25443 25516 20622 25285 24956 26339 26037 22037 28200 22083 22594 21427 20926 16912 16729 23638 25483 35809 36399 28371 28195 26804 25552 26082 18263 34013 29640 27644 23984 22318 16374 21399 22767 25756 35179 22917 25606 18238 20048 35059 36833 24280 24041 TRANS-ACONITIC ACID (M-H)- 253970 739425 900879 661719 399313 406323 676372 976521 827458 673862 759632 760536 813965 639302 963785 950319 855173 576919 513979 542236 518028 775512 438769 551177 390058 758165 512749 694718 544636 767484 850450 687777 495969 630151 693650 579046 615191 685382 517614 843937 376219 379222 488748 583076 820136 552225 664392 599773 276507 465356 701419 600895 736580 929200 624696 525849 681508 1033598 556748 344295 748831 234213 437951 416850 752816 609653 533854 626319 568000 602986 403281 642242 1007321 567857 547427 616136 475703 447535 511252 809081 867989 812394 592882 507940 461279 558818 627907 586514 870255 873904 892117 727161 440791 467320 645183 826777 440797 466287 429434 306375 644255 359395 597390 1053218 827299 538698 658041 612230 621313 828844 875764 640230 584826 458078 542892 761125 676762 838818 784214 512919 371146 556432 616005 871266 561634 1136379 683261 408066 484729 787458 708959 418321 810601 816279 824466 709291 736299 931355 700415 852946 577181 419878 386790 458067 572408 518867 845444 635971 364718 553621 540745 655659 807012 724193 571603 910912 669275 760532 844147 815273 423528 927205 414939 676860 762501 1033263 891885 1238282 499614 357259 710669 642784 786209 778849 840897 862210 412054 479786 573184 600748 598269 556102 938967 364275 612209 505965 867169 525029 724648 770591 709166 275776 622893 548777 1254772 827119 557068 470875 859088 581375 844093 781814 484958 703103 995200 835906 731963 550740 1079078 486188 428678 448368 575851 776943 783367 410068 710988 TRICARBALLYLIC ACID (M-H)-[-H2O] 1851 9357 3956 6478 8880 20957 11696 14036 38733 35385 4207 8034 13821 53730 4932 10217 15099 20086 32014 36891 15187 14968 16430 16885 45389 4534 1587 40679 11697 6127 13902 38604 4761 11057 42196 3742 6110 40422 8082 26344 51999 13598 24338 963 13408 3336 20130 21429 33600 9246 3189 9785 35635 34407 6794 18433 90782 15608 4607 31577 15995 25823 19778 54717 15457 19142 23649 4092 16239 88462 110540 51189 42080 59704 34962 39656 60684 33594 21975 21316 54986 4412 19091 5120 34671 3711 27098 14638 24302 17451 32546 97627 13489 65624 57171 39358 23190 18691 12079 35576 16148 52529 6605 48459 1974 15848 TRICOSANOIC ACID (M-H)- 3489 5418 3950 5538 5057 2859 2366 3739 2230 2489 2918 3092 3011 4635 5238 3401 3752 2921 2173 7037 5909 2404 3908 1919 1608 2661 2320 2451 2904 3205 1902 4536 4246 5411 6629 4665 4009 5168 2930 2568 1677 1996 3073 2734 2988 3189 2039 3939 2912 3597 1449 2555 3172 2100 3592 4222 2592 2479 1828 1888 3560 2933 6909 5267 2445 4090 2766 2672 2681 2116 3355 2566 4974 3981 5636 3324 TRIDECANOIC ACID (M-H)- 5281 8128 6216 4725 5433 5202 8565 9903 2909 3987 12874 6255 4843 4652 5572 8211 3124 5746 5908 6074 5134 16128 7406 3059 3858 5873 3008 4196 9068 9107 4374 5400 11839 7253 7489 8419 7544 9341 13163 5255 4605 5461 2781 3746 3942 8185 7737 1574 5292 5927 11138 12954 3738 20750 23653 14878 3055 4047 2850 4625 4868 2391 4139 10380 7168 6961 8399 5235 9134 9649 4761 13531 11025 5605 11092 8170 7724 9684 12018 2649 8483 3500 2601 5475 3328 8969 8355 1938 5755 8699 10770 6156 2816 5506 5620 7302 11124 9198 7679 9965 2600 4268 5303 7112 3041 5688 4569 7647 8254 6393 11030 7686 6418 4542 8492 9044 6640 13257 5397 5380 6177 8994 7712 11590 4781 8117 3929 9819 6183 4174 4370 8762 10179 5480 3949 5218 4165 8230 7603 6007 4268 6168 5018 9483 14589 6141 4796 TRYPTOPHAN (2M-H)- 938297 689510 125109 156285 364423 396344 239123 658034 208545 295252 494602 356383 336962 345281 1358491 840591 1276247 516588 1331077 1160587 161127 688849 717995 938991 1100450 1055352 180588 230774 364113 362255 1143273 1174809 399803 452717 566857 544710 1041336 936458 1157668 1589209 544751 647283 269528 354141 442040 692040 359468 990355 740596 814450 481981 547066 900069 750582 863689 835989 725548 425318 1079385 968706 711017 889658 1059203 993622 1040340 778572 968566 509676 322461 321137 1502312 864130 698154 619632 721020 669236 1084597 804952 943426 570971 1584276 1236901 1393046 1186015 458860 499884 581777 651946 436486 438989 1563437 447804 790845 750904 699253 338268 1865519 1180355 538137 1505605 1320046 91851 102639 411552 582133 449963 551228 698154 748623 1200907 1145578 702751 860374 325341 402687 546820 667500 836023 931479 1393531 1388398 417928 286108 1062971 530351 686655 545416 516711 427685 454613 731771 688628 1023918 780833 1098502 1031153 493223 646550 978241 843872 1111593 1449116 322497 1344319 140842 1089812 1083320 1017182 770902 689157 632945 684750 533847 602361 463256 529877 661785 889777 762832 709524 1530228 419141 748416 754521 527307 513506 1073492 1092751 1031818 942933 753268 696284 928785 712917 532212 646661 467052 579746 1010093 564626 823187 799635 610864 801086 713260 715643 733132 685388 452902 497066 1060779 423717 233818 312223 437854 536062 703489 777979 599706 363037 786927 687261 748662 741709 590232 212642 176065 195450 1339359 1329772 1680173 1689285 1157121 1116772 920193 1225893 1113975 1143874 TRYPTOPHAN (M-H)- 3621961 2984060 973758 1134208 1951966 1918398 1629319 2899970 1404262 1714316 2410101 1890405 1828183 1844418 4725139 3363132 4710736 2433909 4869586 4209763 1189774 2963704 3111239 3646156 3917707 4036393 1195137 1402196 1871250 1912370 4166957 4250786 2174751 2246266 2531514 2488413 3969988 3655535 4156345 5374423 2497821 2771904 1609685 1804496 2281971 2996689 2014988 3737945 3060523 3350831 2372198 2569866 3684486 3200578 3516444 3360969 2964976 2111959 4169084 3579392 3022958 3511799 3948496 3721299 3903116 3220425 3708320 2349160 1781931 1764097 5096863 3424068 3022957 2849291 3089731 2815834 3959184 3271862 3565600 2493884 5305022 4612670 4738746 4139167 2172630 2286914 2706417 2812546 2122933 2160657 5145015 2293507 3132708 3111243 2920850 1819599 6003486 4363168 2584935 5131517 4507002 801394 853253 2078495 2617415 2237704 2467140 3003221 3057110 4423831 4128930 2946059 3358130 1762413 1963220 2601209 2836451 3330763 3606208 4818435 4760412 2109164 1669381 4071897 2434636 2991075 2577145 2464867 2038066 2163067 2954483 2855085 3818587 3131851 4164723 3974611 2295594 2713145 3703842 3308618 4245524 4936686 1845044 4781061 1044619 3984223 3992400 3905256 3063769 2906953 2786067 2827290 2512366 2691118 2137747 2447975 2950617 3570370 3169123 3011375 5136525 2121590 3193069 3102121 2427262 2425042 3983250 4033529 3897306 3579877 3178238 2822602 3602594 3074234 2605820 2805154 2268846 2522994 3964249 2607694 3280437 3257147 2613773 3285386 3016411 2950617 3010709 2894179 2166800 2229057 3989648 2248730 1489632 1775579 2205594 2435032 2928690 3142548 2726434 1924759 3245955 2836751 3066119 3043157 2587497 1581785 1216754 1293396 5172048 4942539 5510096 5577791 4508333 4113768 3569712 4353199 4134867 4240506 TYROSINE (M-H)- 507320 426203 292939 313120 269972 151444 388467 284404 284006 421311 383476 329599 329427 820519 493494 1150338 488042 636889 523420 382594 376107 413520 393779 392550 498455 206742 194861 243258 261498 338776 316213 421457 368460 557380 505154 544978 516907 414282 665373 360710 338974 341592 314532 224519 329809 261557 276135 569733 580834 262753 227945 522284 451754 547720 443574 409497 387009 703122 569774 354757 650305 385802 384361 557656 501149 721625 603132 458340 438340 604780 538445 783614 810868 815756 732156 493184 456821 518344 546946 1019378 741134 623670 563465 379021 303942 80261 285446 201102 323960 718586 256647 243948 174171 413066 272498 928019 618148 414424 578615 472356 181428 151126 346131 420657 289616 365217 162686 389567 760153 655762 427077 361677 246824 258738 357052 273092 369472 390718 771312 531247 308048 158026 912437 402981 388808 367352 313195 268882 469542 433874 444286 533614 314588 599375 533126 536075 504165 799854 624871 658575 749078 234279 986560 412073 461256 418726 413271 556233 526863 476749 455614 336613 346849 262802 256637 423285 355394 411697 394839 808512 310712 324596 319461 402313 204877 448692 429137 728971 665561 462778 427522 1231223 946594 566237 503864 312235 258347 494376 400709 452807 402590 445084 399909 421736 442518 352575 360080 309118 287639 520643 409820 399510 385213 230354 234224 326544 282153 428224 349044 364734 305401 469015 419273 271989 40362 266233 286662 606567 404516 654989 578070 686983 560652 429028 508564 395781 391142 URIC ACID (M-H)- 874723 509550 1661334 2541594 3536048 1842511 5038250 2951684 1079608 2863549 772076 704069 1912235 1896127 18234 498296 4999786 3080471 1901028 2858747 1326962 2566399 2196950 2898260 2964764 3313297 3384172 4141375 1035848 1543574 1522707 4023339 1677039 3203159 2228215 3455265 931967 2705654 3070569 1391537 1574864 1124913 2905708 2869764 1633377 803807 2279661 2075043 1300645 3163406 5659769 8246752 1974313 2571868 2121273 7096222 7737153 9787888 1679478 2189604 2889566 4298158 1337092 1912462 2238774 3523014 866895 6118078 2444620 3278395 777680 6985423 912892 4143860 2562690 2126328 1806515 6674236 1515135 10100000 7477022 9292572 1373207 2353973 2103127 1998085 1618306 3030157 1057903 6328143 2679285 2933221 2266085 11700000 1125693 3179009 2162193 1845470 2894168 1312411 2714554 13100000 15500000 1032778 2306022 717738 2611658 1431469 2634499 7405612 9058193 663493 2132847 1939199 1889019 1249997 643869 1916332 2838370 2260482 1274064 1345933 1759713 1661877 3161688 1006570 7830546 2349499 6578222 153293 1861199 2302499 76939 6623994 1692462 3527376 83334 2022240 1694843 1975327 1453371 2883204 306883 2114370 857214 830855 2266562 2302499 1697909 2195687 1515288 1985943 2034883 3297639 3381860 2150226 3491174 4950735 6925144 1942921 631144 2388638 1934261 2677197 1261335 6937351 1080135 2388044 3611840 6747489 1641978 2584312 1541001 1535077 3229059 2420217 2913091 2138181 472316 2814069 1538963 5778799 1900288 11015 1759178 11700000 1736746 2151143 5515601 2601594 2964519 4180257 2780483 2302499 1239096 192125 3235475 1572010 2319600 317472 1787583 2583385 1326935 1656692 2547892 3047954 2169564 2713302 784099 3029826 1056203 2705973 2070853 868721 1224723 1661972 2695470 2078995 URIDINE (M+CL)- 5323932 3189787 3252913 2166736 3330484 3262154 2078048 3194243 2989623 2721900 4291753 3871125 4562453 4887166 3143555 3180302 1740946 2982607 2489092 2497089 4078348 4161012 4040323 3944027 6021923 2636599 3775754 3925481 4037408 4466768 2869110 2851763 2871919 2945747 3398561 3302439 3345747 3527407 4127542 3953499 3800204 3908271 4783904 4763252 5656998 4952880 319957 4592033 2845319 4449569 2723119 3099073 5093805 5441614 2237314 2689638 2332435 2022422 3889841 3504965 2710371 5357506 5424499 5668778 4827852 3989576 6074019 3983345 4374832 4584497 4704617 3778542 2586664 3130032 3211377 2629913 4706957 3800204 3183988 2381512 6068688 5035176 2641996 3007563 3986215 3453525 3908472 3704716 4439514 4578079 3108964 5206897 3415081 3003313 4168298 2574827 4779814 5155427 3215416 4620241 4248404 2958043 2508652 2806561 3897036 5100523 2634110 4607004 4343341 2721513 2940518 3516413 4276587 3786633 4081969 3371151 5205698 4266477 5241351 2907335 3975749 3721210 2823600 2306499 2040381 3715474 3668359 4368000 3902302 2410011 3417725 3288952 3749772 4332757 4123621 5087061 3538724 3050196 2489989 3282214 3411628 4014833 6292208 2753504 4252743 2100168 4314747 5008015 4138890 4435864 3802979 3783958 4459833 4428378 4581412 5167695 4189389 3993530 5479035 4636809 4164774 4304807 2693944 2438327 2474016 2890616 4726847 5791944 5719229 5766700 2711498 3307007 3162468 3805674 5001153 4548194 3711226 2852986 5005196 5950631 3793658 4675581 4049100 4818241 3573590 3813333 3298475 3702753 5500781 2856559 4385265 4898170 3455981 3899486 3851127 3911510 4188535 7228857 4340012 4359879 4580798 4099285 4747656 1403537 5043212 5816678 5107450 5126111 4112033 3516504 4057327 4497792 3492586 4070329 4418073 4602718 URIDINE (M-H)- 291779 172916 509796 462195 126076 85948 135559 1021506 102340 172070 1634455 133715 581451 2433090 89446 279940 687583 334971 321122 136668 536865 89816 205027 205416 2981935 2263016 189237 738615 709305 723637 1583515 173182 397086 518244 158039 152406 194937 167493 152163 141699 162647 405823 318124 262434 326816 210721 203669 165447 207481 327518 172433 158560 305773 244636 1276659 832880 240817 223653 103618 103341 131903 147833 228045 307055 807271 1494571 423503 368470 790494 448270 194941 67903 167166 103279 124680 187341 189524 277755 223820 762347 808367 1164095 344973 176522 185301 173765 248563 219765 164246 841912 173792 1368396 896759 111794 1963212 262762 244445 148141 199584 158097 642978 516016 255721 317688 214648 194149 1008051 1217390 118590 264610 245111 182330 763145 109200 106914 132997 208761 166190 110162 147206 172102 184111 258627 197061 165048 152886 230422 270176 240425 81098 113421 169218 155879 205679 167441 107434 360295 258637 250742 228542 171280 300487 64891 783902 335642 98320 288199 186413 172175 118315 106878 1503453 186999 141740 147734 211255 213631 667799 105626 280680 249193 43224 160001 VALINE (M-H)- 18162 25929 10790 3010 24159 3534 20125 18345 13302 12284 15192 9230 25352 12335 19013 6911 25635 14004 6681 4391 16458 9834 22540 19223 7127 21887 18756 757 17492 15215 6377 20099 4130 6534 28316 907 11718 14119 5605 15860 25274 29613 10409 20126 21434 7299 3252 21207 13010 9057 13282 2538 3839 5111 17003 28132 29336 12692 18733 19687 33441 2972 9869 2854 3501 13518 5082 18333 627 4268 25007 17927 6764 20158 9435 8921 5680 18198 18802 7860 4122 21647 20691 9522 9431 10391 20830 2026 22566 16511 24166 8123 24655 13050 9819 22487 16671 16792 22841 22494 11684 9520 4702 4179 13971 7164 9123 11879 3370 3293 7730 12614 5566 38840 8434 30755 27638 8152 5406 2308 18411 6728 25702 6378 4656 15630 11828 12559 7293 11862 13052 9323 6378 11638 6420 2907 32623 20067 28252 7799 24579 5981 5546 4870 12748 6701 2782 9239 9656 35708 28636 14774 5876 7634 24289 17494 18480 XANTHINE (M-H)- 116948 110812 62727 103536 80563 83587 188430 253758 116339 94989 63713 73605 113451 104952 142265 132406 112314 152965 108712 143229 128870 174182 77054 74982 75526 95892 125539 141000 94039 115109 113259 126644 273388 101732 82427 44716 45016 69574 88960 60284 70295 73442 58327 98410 145933 108290 121407 129355 112945 131460 138171 93629 122360 141525 138817 115053 102986 96001 76264 89714 108986 78141 94042 124369 147017 97593 133254 112458 230569 95987 113142 184500 194425 135406 74673 102616 147150 152312 69175 89094 77500 114849 241544 64107 135702 137386 84471 110472 154716 182938 91050 122244 97200 255435 117455 126178 122692 113630 81281 85480 136013 121505 96689 118670 119157 112793 149655 167547 142613 173408 89292 160133 188403 120798 148842 153246 155722 191374 243398 114601 170726 107214 141892 189358 195020 142045 139337 84718 81465 155277 194622 105728 170352 80626 97139 80854 102965 71673 108761 124498 190137 123834 100070 82639 122420 202518 238261 81392 184102 100937 115356 153877 56817 100729 178511 232456 190137 150811 164923 82269 103641 92615 95001 ZEATIN [ISTD] (M+CL)- 120323 133732 131344 122611 105243 99850 118366 127393 74177 57604 136120 138058 127218 128998 114355 119928 94972 124765 118805 108915 111057 105700 138121 122325 114157 112073 127674 115558 125387 108355 117120 121108 112317 112440 118091 131585 98578 102561 112896 119902 133282 120904 112296 108906 77927 123847 139917 123778 120860 123462 99619 102434 117860 102614 121694 112519 107601 111050 131325 123850 108000 129491 127887 121357 105951 108257 136430 119230 115003 116575 127819 114256 112340 116028 131538 121017 129812 116044 128305 116142 114454 163827 124488 114319 115415 104107 124780 111674 123323 116216 117339 89311 123816 161508 133324 110291 97438 108432 112677 131772 122401 112244 114141 107768 107909 144686 115979 117477 119464 117076 104997 131999 125641 113450 107186 116381 133584 109958 106507 94161 122167 113814 100236 85012 101023 108293 93308 111970 117564 106609 119439 121730 118089 105324 111218 102170 104925 105528 114503 102111 108599 116579 158467 115318 116557 110510 107428 112031 115393 113488 129220 125622 135888 124743 120151 113188 106697 91491 98532 95922 123349 119263 123140 115810 135774 120394 112794 100477 110602 104202 119406 119107 126249 114256 109234 100508 112930 139884 128341 124965 122457 118782 105450 109973 120042 116943 115132 107860 107716 99773 99912 103678 121349 110462 100234 89788 134589 123864 112264 151400 129355 121699 126872 107090 106050 107044 121188 103564 110307 122254 107015 110785 107446 98736 123599 124186 130888 126511 ZEATIN [ISTD] (M-H)- 160168 161258 155590 158329 126786 124544 113918 152549 83996 59146 144123 130295 154825 147437 142551 158237 95586 173366 144481 132458 148260 122964 162096 152961 151303 141290 170623 163273 166513 146864 144086 146227 123848 139844 152014 175183 108798 119265 155279 151571 181675 148296 147680 143776 97509 160112 91050 162796 167171 175794 116849 114850 129993 107375 155876 143631 137352 131970 191679 186706 150823 158254 169258 172324 109959 135059 183160 184476 151491 158532 177722 156596 133615 126575 170281 152256 166941 150900 153485 150116 128600 203011 161858 153393 165957 166012 141894 138883 172708 157986 152233 107572 177880 247237 155999 182281 115239 135991 126145 162204 176655 163407 158224 127080 118294 146851 185395 169720 166201 129289 121350 143259 166157 152666 153937 151111 151747 139736 129845 123377 169921 147913 136394 93314 149675 133511 118003 151841 164145 140019 150538 160164 152865 144387 139231 137385 138427 133901 155397 137505 150181 155890 91196 156587 152582 149740 139739 154774 187468 172312 182142 176452 169544 168287 160392 145187 119722 115264 138187 128285 148213 149772 153952 142541 148804 134975 134615 125876 142418 132934 165303 165932 144302 127509 141128 120399 130011 165746 164087 148897 141950 145019 124592 133602 155846 150514 149294 137437 143486 130868 138957 129330 132484 112510 110362 102779 136083 134082 145208 90020 176278 161654 164480 147227 136564 121906 137746 117913 125752 165728 132405 138953 125692 121151 166275 154778 154702 156305 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLADENOSINE (M+CL)- 281.1125 3.071 27476 1-METHYLURIC ACID (2M-H)- 182.0446 2.076 69726 1-METHYLURIC ACID (M-H)- 182.0441 2.268 69726 1-METHYLXANTHINE (M-H)- 166.0495 2.562 80220 16:0-18:0 PC (M+CL)- 761.5736 25.419 18631368 18:0 LYSO-PE (M-H)- 481.3167 22.758 9547068 2-DEOXY-D-GLUCOSE (M+CL)- 164.0689 0.76 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0631 3.481 853180 2-METHYLMALEIC ACID (M-H)- 130.0268 1.842 643798 3-(4-HYDROXYPHENYL)LACTIC ACID (2M-H)- 182.0596 3.68 440177 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0579 3.834 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0519 1.62 1662 3-METHOXYTYROSINE (M-H)- 211.0807 2.053 9307 4-ACETAMINOPHEN SULFATE (M-H)- 231.0204 2.379 83939 4-HYDROXYPHENYLACETIC ACID (M-H)- 152.0473 4.721 127 4-NITROPHENOL (M-H)- 139.027 7.065 980 4-PYRIDOXIC ACID (M-H)- 183.0529 1.934 6723 5-HYDROXY OMEPRAZOLE (M-H)- 361.1101 12.298 119560 5-HYDROXYTRYPTOPHAN (M-H)- 220.082 1.808 439280 5-OXOPROLINE (M-H)- 129.0425 1.229 7405 ACETAMINOPHEN (TN TYLENOL) (M-H)- 151.0631 3.125 1983 ADENOSINE 5'-MONOPHOSPHATE (M-H)- 347.0583 1.002 6083 ADIPIC ACID (M-H)- 146.0589 3.59 196 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0472 1.806 440873 ARACHIDIC ACID (M-H)- 312.3028 23.628 10467 ARACHIDONIC ACID (M-H)- 304.2407 22.757 444899 AZELAIC ACID (M-H)- 188.1049 10.696 2266 BEHENIC ACID (M-H)- 340.334 24.116 8215 BENZOIC ACID (M-H)- 122.0367 4.996 243 BILIVERDIN (M-H)- 582.2484 18.621 5280353 CHOLIC ACID (2M-H)- 408.284 20.314 221493 CHOLIC ACID (M+CL)- 408.2876 20.312 221493 CHOLIC ACID (M-H)- 408.289 20.316 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2876 23.301 5282768 CITRAMALIC ACID (M-H)- 148.0371 1.435 441696 CITRIC ACID (M-H)- 192.0272 1.077 311 CITRULLINE (M-H)- 175.0954 0.715 9750 CORTISOL (M+CL)- 362.2099 13.787 5754 CORTISONE (M+CL)- 360.1938 13.368 222786 DECANOIC ACID (M-H)- 172.1461 19.831 2969 DEHYDROASCORBIC ACID (M-H)- 174.0167 0.855 440667 DEOXYADENOSINE (M+CL)- 251.1022 1.848 13730 DEOXYCHOLIC ACID (2M-H)- 392.2923 21.713 222528 DEOXYCHOLIC ACID (M+CL)- 392.2939 21.714 222528 DEOXYCHOLIC ACID (M-H)- 392.2928 21.716 222528 DEOXYURIDINE (M+CL)- 228.0756 1.644 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2407 22.745 445580 DUMP (M-H)- 308.0368 1.082 65063 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3431 19.813 115196 ERUCIC ACID (M-H)- 338.3188 23.697 5281116 ETHYLMALONIC ACID (M-H)- 132.0422 2.78 11756 GLUCOSE (M+CL)- 180.064 0.7 5793 GLUTAMINE (M-H)- 146.0694 0.696 5961 GLUTARIC ACID (M-H)- 132.0422 2.128 743 GLYCERIC ACID (M-H)- 106.0262 0.789 439194 GLYCOCHOLIC ACID (2M-H)- 465.3118 18.846 10140 GLYCOCHOLIC ACID (M-H)- 465.3094 18.847 10140 GLYCOLITHOCHOLIC ACID (M-H)- 433.3195 21.587 115245 GUANOSINE 5'-PHOSPHATE (2M-H)+ 363.0577 0.868 6804 HEPTADECANOIC ACID (M-H)- 270.256 23.054 10465 HIPPURIC ACID (M-H)- 179.0586 4.786 464 HYODEOXYCHOLIC ACID (M-H)- 392.2958 22.89 5283820 IBUPROFEN (M-H)- 206.1311 18.854 114864 IBUPROFEN CARBOXYLIC ACID (2M-H)- 236.105 12.944 10444113 IBUPROFEN CARBOXYLIC ACID (M-H)- 236.106 12.973 10444113 INDOLE-3-ACETIC ACID (M-H)- 175.0634 8.371 802 ISOCITRIC ACID (M-H)- 192.027 0.806 5318532 ISOLEUCINE (M-H)- 131.0939 1.626 6306 KYNURENIC ACID (M-H)- 189.0417 4.956 3845 L-HISTIDINE (M-H)- 155.0693 0.676 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.085 3.662 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0443 5.39 227 LAURIC ACID (M-H)- 200.1778 21.791 3893 LIGNOCERIC ACID (M-H)- 368.3653 24.754 11197 LINOLEIC ACID (M-H)- 280.241 22.771 5280450 LYSINE (M-H)- 146.1052 0.632 5962 MALIC ACID (M-H)- 134.0215 0.874 222656 MANDELIC ACID #2 (M-H)- 152.0473 8.718 11914 MANDELIC ACID (M-H)- 152.0471 5.594 11914 METHYLMALONIC ACID (M-H)- 118.0265 1.522 487 MEVALONIC ACID (M-H)- 148.0721 1.58 439230 MYRISTIC ACID (M-H)- 228.2091 22.498 11005 MYRISTOLEIC ACID (M-H)- 226.1934 22.09 5281119 N-ACETYL-D-GLUCOSAMINE (M+CL)- 221.0921 0.751 446101 N-ACETYL-D-TRYPTOPHAN (M-H)- 246.0989 7.955 439917 N-ACETYL-DL-METHIONINE (M-H)- 191.0604 4.05 448580 N-ACETYL-L-ALANINE (M-H)- 131.0577 1.539 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1042 7.09 75619 N-ACETYLGLYCINE (M-H)- 117.0417 0.813 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1053 0.874 444885 N-ETHYLMALEIMIDE (M-H)- 125.0473 3.378 4362 NAPROXEN (M-H)- 230.0945 15.74 156391 NERVONIC ACID (M-H)- 366.3498 24.183 5281120 OLEIC ACID (M-H)- 282.2565 22.976 445639 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 216.1721 17.021 79034 OMEPRAZOLE (M-H)- 345.1148 11.122 4594 ORNITHINE (M-H)- 132.0894 0.632 6262 OXALIC ACID (M-H)- 89.9959 0.714 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0033 0.611 970 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 327.095 2.308 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 327.0955 2.305 83944 PALMITIC ACID (M-H)- 256.241 22.899 985 PALMITOLEIC ACID (M-H)- 254.2251 22.627 445638 PANTOTHENIC ACID (M+CL)- 219.1107 3.265 6613 PANTOTHENIC ACID (M-H)- 219.1105 3.26 6613 PHENYLALANINE (M-H)- 165.0786 2.534 6140 PHTHALIC ACID (M-H)- 166.0284 4.8 1017 PHYTANIC ACID (M-H)- 312.3021 23.309 10380830 PIMELIC ACID (M-H)- 160.0729 5.688 385 QUINIC ACID (M-H)- 192.0628 0.742 6508 RAFFINOSE (M+CL)- 504.1682 0.757 439242 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1318 1.404 439155 SALICYLATE #2 (M-H)- 138.0316 8.154 338 SALICYLIC ACID (M-H)- 138.0317 3.808 338 SALICYLURIC ACID (M-H)- 195.0534 6.211 10253 SEBACIC ACID (M-H)- 202.121 12.928 5192 STEARIC ACID (M-H)- 284.2725 23.228 5281 SUBERIC ACID (M-H)- 174.0887 8.215 10457 SUCCINIC ACID (M-H)- 118.0264 1.353 1110 SUCROSE (M+CL)- 342.1166 0.74 5988 TARTARIC ACID (M-H)- 150.0171 0.903 875 THEOPHYLLINE (M-H)- 180.065 4.483 2153 THYMIDINE (M+CL)- 242.0864 2.695 5789 THYROXINE (M-H)- 776.6868 16.274 5819 TRANS-ACONITIC ACID (M-H)- 174.0166 1.173 444212 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0297 1.17 14925 TRICOSANOIC ACID (M-H)- 354.3496 24.421 17085 TRIDECANOIC ACID (M-H)- 214.1927 22.188 12530 TRYPTOPHAN (2M-H)- 204.0883 3.661 6305 TRYPTOPHAN (M-H)- 204.0894 3.661 6305 TYROSINE (M-H)- 181.0735 1.391 6057 URIC ACID (M-H)- 168.0285 1.012 1175 URIDINE (M+CL)- 244.07 1.396 6029 URIDINE (M-H)- 244.0693 1.42 6029 VALINE (M-H)- 117.077 0.946 6287 XANTHINE (M-H)- 152.033 1.354 1188 ZEATIN [ISTD] (M+CL)- 219.1121 3.974 449093 ZEATIN [ISTD] (M-H)- 219.1122 3.974 449093 METABOLITES_END #END