#METABOLOMICS WORKBENCH araskind_20170619_185032 DATATRACK_ID:1067 STUDY_ID:ST000763 ANALYSIS_ID:AN001202 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 POSITIVE #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+H)+ 117761 53243 169798 169367 115030 124951 205419 133930 283102 100358 329155 139959 130344 337690 174382 107028 135930 150661 62416 152876 142263 175221 86366 231532 136601 149296 381836 216445 177192 152876 134729 176145 131908 160347 127722 206933 220031 81199 150735 165787 162076 238617 127007 262113 164430 140606 91178 152876 122134 142671 165139 299702 299972 74682 203820 148868 116971 36401 151096 164637 156111 237829 166468 106881 113055 152763 101382 94040 211727 196221 239315 148641 178602 129487 258875 95255 144769 237487 254166 138127 104509 176682 136958 202747 219769 102283 192212 178998 140005 174422 216453 236073 84262 178453 174266 103819 187882 196155 196318 228209 222187 346902 174952 81754 105443 118071 131281 118974 156400 166681 151495 155101 221411 184857 176783 191615 148966 71742 143986 323964 243851 137420 117758 179218 168182 104631 245751 218987 205746 265619 148192 173017 144333 335833 313135 154360 164477 224237 145515 85465 156245 95151 201939 152075 102246 118988 209807 200055 165655 129762 168385 179137 265481 254439 105139 182412 172107 260465 182134 200996 242661 275811 166867 184637 204436 189961 184504 114315 136660 152989 180421 204706 137536 161491 185935 159685 273896 241964 162587 139460 83913 96941 188752 325914 152173 130861 173798 79235 112201 132218 159842 171648 191919 149463 146504 114852 255130 253239 116504 178392 284497 250168 140416 140803 245073 255906 163071 149045 121335 140711 148926 199429 247875 253480 1-METHYLADENOSINE (M+NA)+ 6078 6020 10484 11180 16230 15697 17937 15487 16096 13028 11306 10815 14793 11318 13367 11163 9728 12835 11454 13247 15009 10254 8147 16859 10271 13474 14703 12940 11835 17289 13889 15932 15752 11641 7386 9331 9539 13652 13274 13552 18325 14918 12352 13933 16672 10253 8346 9953 11343 11983 13342 16:0 LYSO PC (M+H)+ 237347 520864 733036 671648 612287 1341233 340947 525786 1067815 441376 675000 350855 234016 119531 290040 105950 386606 430303 436648 254652 301076 874884 946293 466001 234084 414357 930214 492646 2372497 386104 606827 50087 779368 1145967 835616 931632 277014 303694 501150 521280 1527614 1322245 731690 526332 619423 314888 2664555 327971 1065607 1026022 1101679 2464757 410073 431406 73196 90720 1022615 98561 326649 101649 440813 542666 421134 152585 191503 121086 495604 1405542 458632 879160 429160 71572 499604 735390 263786 1949889 433825 600810 1220635 2122995 131441 71804 510784 437511 336524 2349316 901227 611669 3390043 894021 445994 569635 612942 50750 377434 903438 477001 456034 456755 829448 166419 698671 316357 2667181 104895 807829 328767 1162417 912888 148990 268440 690963 366076 335959 183037 292400 516108 864114 986860 401547 203918 381569 170980 286988 185894 1319109 1495795 969860 410953 737665 466429 642267 119078 1187101 601335 390306 466001 401621 345382 93160 475247 475901 686006 682595 253651 207962 242856 224323 182788 309811 455903 557375 872466 729551 1276271 466001 1180734 584544 109209 380032 1032462 451342 1008489 520536 355301 577490 230038 159963 989324 517070 576480 633533 747631 554993 552612 355047 591961 496601 592399 552570 158241 651990 820717 754125 358115 167775 1593483 881853 531602 174962 352086 249273 547217 248557 332919 1218318 834436 346131 455124 758353 628963 424030 448826 907609 453810 176874 1282650 1075899 381850 71084 280975 197514 105969 657789 858198 424526 848546 556712 16:0 LYSO PC (M+NA)+ 889838 1002065 1220799 1190102 1032032 1531100 850029 1282738 1348947 825422 1225782 307754 1340225 916898 653049 332203 991107 999481 2073615 1567170 691005 1356393 413327 1761659 302448 726029 1600208 1057505 686655 362328 389407 379809 487325 459686 2362392 426835 711205 722409 1156367 855477 332541 390372 1159093 1038302 1455849 863642 3116759 1424037 1616266 1573035 619531 2224332 1864535 1740993 495665 707485 1472657 406673 708523 349442 966056 1243294 928593 319871 837820 557079 1350145 2149230 751102 1183811 845093 603115 1073460 962151 1450873 935631 292680 572094 1553555 1142880 435910 478219 998034 819107 327071 547913 469094 2361125 528980 580403 934409 1195579 822316 251410 1516229 2707714 1085361 1068976 912634 1352964 550926 2025186 1285431 2319301 450393 1402182 885550 458897 499136 586359 1568533 1291306 408392 735418 846642 677905 1024947 1233340 1232565 920692 308240 995874 915534 900620 645929 1791660 1541364 1418061 752939 1986172 984834 1094504 351950 2005140 489101 1615105 1162974 1404544 771784 399191 1037898 969616 1155530 1111554 578750 264637 527595 560552 576550 759827 967836 1139949 437885 2190261 1753103 969581 379737 1835469 257113 687647 322314 942383 465407 1784479 1070766 1172528 1107228 1170418 1350251 920889 1138336 1190974 1182110 967508 436646 1352256 1164667 501846 1138188 378395 629840 851960 490892 532685 796813 780428 967836 1309811 1276638 452603 904400 694232 1179901 465520 744873 1527705 1256545 627851 1055027 1232765 1007943 842122 1092691 1720148 923553 498447 407607 421661 860184 222638 1234523 967836 329945 370089 1523094 982949 2687271 1866172 18:0 LYSO-PE (M+H)+ 101684 223389 120240 157078 325822 289270 124530 105169 78131 50772 35698 88582 88224 68816 158168 219582 98815 38054 231132 118909 20248 212314 291776 336486 370529 71210 64893 70164 352306 248232 138303 93309 50848 424091 49353 246612 236675 60104 93342 22463 48260 54350 69408 49851 37179 73292 155294 49407 35068 106054 90658 254888 175842 106756 241736 48666 133716 113936 432388 331760 96432 69201 160457 148908 271535 88388 88740 114630 124460 79281 90191 33443 141891 137551 48736 44097 58967 92901 111973 114811 228474 241401 234571 91124 396622 165184 73905 166402 308172 155532 43594 36238 235352 99362 140469 162078 111329 106084 158482 91336 101278 130759 91370 80193 225837 148550 111984 44169 69381 222219 169960 79573 164735 148279 102786 304006 205911 38106 12822 196822 94921 163463 110651 3-DEHYDROXYCARNITINE (M+H)+ 69497 74899 36860 45015 60082 69478 70015 62120 35960 42799 71043 69583 177141 64029 63069 60719 82991 93065 40095 47231 70262 78944 55366 56217 59382 80479 34588 33262 42212 3253 4333 41716 43419 42610 53734 75292 89138 76878 61173 62572 47453 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 153199 30841 132552 137757 136407 154209 329774 388805 143740 31869 61134 55483 51088 469387 291450 102839 247568 245689 19853 502880 190143 210480 13442 158238 153801 172146 251432 291587 266772 264422 297114 296205 141359 138292 554116 457646 341046 162100 204962 278584 58956 59102 86674 127445 76804 113538 106874 114524 322279 327246 452033 588386 329706 251262 363565 248578 82614 71667 27489 175387 84218 74701 92890 66139 51023 34705 226987 265961 222305 162668 303016 337318 35655 27459 158507 172496 57263 57157 547451 491977 32031 34436 138838 113132 98645 121999 106427 100292 214005 72976 14131 43148 27606 109438 212317 217031 477476 29340 102339 114136 514692 540303 51973 21865 273321 251128 99107 95487 156760 31307 157373 153801 183165 56847 184929 202110 186550 117715 425888 438324 291239 416120 123073 125091 400575 338731 58071 297386 297470 122823 111951 70375 55947 121349 108652 25749 30327 64359 68311 59686 20648 179184 189178 181742 42878 49926 33962 35757 32415 33677 63938 66052 29226 34401 115617 116579 75786 91623 26831 112151 130051 129593 132149 93753 91598 46820 38613 286987 240108 142457 135806 513741 29091 358585 191374 79590 70114 263344 291313 27701 27874 22529 295142 375380 192782 179398 55573 59977 373548 367194 42698 37928 163748 31784 27255 430041 439886 94601 91043 125345 129159 56867 25803 37132 48570 815081 895759 180554 179323 3-METHOXYTYROSINE (M+H)+ 15392 29180 50732 27380 23183 29816 33497 5320 34231 27040 840481 831934 15503 30063 33212 18046 26572 25293 30042 16607 16775 15377 37237 35209 26494 20161 28883 24776 34670 47841 43735 42066 23598 22969 26349 24643 23071 26349 26598 23322 17520 23308 15949 23005 20357 17681 21680 15109 25435 19778 26509 22508 22474 24598 21897 20561 20299 26278 25076 29848 24146 32931 30871 26349 23649 34631 28813 28714 28517 31170 35194 35345 19716 20970 28344 16590 23402 20493 31482 25980 27671 27374 21886 20234 22726 24681 19165 27482 25131 40887 29887 24685 29918 12500 28553 17640 11373 24412 24753 39943 34505 27782 32843 42558 49417 42196 22415 34544 34426 23958 17081 22719 38041 32018 36000 50822 26204 40531 38931 43975 33666 33105 26944 17085 19542 34068 24517 35091 34339 23498 17043 1966 28268 13502 18983 25305 21012 19934 15461 13680 30387 29234 37721 37047 24509 28381 27556 28995 26255 37104 19331 19244 27496 27449 26719 27082 24886 25812 35280 35951 26364 26635 21211 19626 36449 20471 14765 40109 26695 19556 31016 41072 22606 13978 37109 38157 26187 25728 10980 24449 23268 38927 41086 24541 25339 30045 6141 17448 20407 33331 26977 29352 17012 24768 22034 20932 16853 23302 24185 27417 21813 12430 3-METHYL-2-BUTENAL (M+NA)+ 4982 6902 2215 5533 3841 4708 3255 3847 4363 5374 2109 3578 3271 4682 5127 4204 3340 3285 4052 4200 3396 3954 4025 5436 4059 4719 7377 3141 4286 5429 2838 4593 3825 4897 5164 4209 4757 5227 4356 5763 5400 3357 4510 1453 5682 4033 3385 5246 4426 5045 4207 2920 9269 5731 6785 5441 3339 3582 4001 2377 3405 4417 3814 4331 4596 4186 3900 5015 5345 4174 3502 3232 6298 5079 2504 3945 3044 2970 3430 4885 6339 3908 5261 5183 4371 4781 3279 3104 3453 4090 2998 4546 3692 4535 3248 4430 5570 4480 3026 5129 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 924580 1022962 956759 1161835 1170818 821279 1284954 1303755 1342187 1109751 1162415 881457 1059284 1063817 824088 1003075 1092062 1214014 668934 751970 1017656 992673 1063924 1079085 945619 880226 745559 813444 1475766 1234513 800113 881755 970411 1045348 1189038 1073535 1099632 1120480 1124529 1143665 978346 1079310 990259 1038130 790591 1030150 1302856 1177431 1227003 772470 888149 1335730 1099988 1101799 1132907 931542 1137059 988448 1441607 1368208 935529 980571 904586 1369397 851187 1105346 911582 1697141 1162051 1207174 1201972 1080876 866796 1186337 1062134 923745 1325776 1273115 1352495 1417551 965975 990684 702737 1088702 1122836 1358462 633768 1529101 1701574 1613054 896496 1092062 926195 1098894 1099316 824197 1215748 1222589 995032 1056763 1283334 1220966 959063 1333904 943436 936345 1123493 1138046 1148683 1144226 1068482 1279366 1496778 1230900 1002911 1173216 1286724 1293954 1225544 1156747 1096951 1230218 1048094 932335 1296195 1257101 1200359 1185333 1071500 1078741 1146176 1129364 906859 938401 1164024 901763 1088459 990614 1101227 984241 1220621 1096883 1214759 729407 913522 1068849 1238197 998280 1354568 1312549 866723 1044848 1020786 1098628 4-PYRIDOXIC ACID (M+NA)+ 24144 6939 19490 36565 72111 38163 35702 17550 3277 17545 24107 29613 40539 126776 112070 36550 222419 213759 4287 29452 56085 79826 54578 41574 58970 139574 57825 94843 89458 127568 61609 61109 49169 23009 101009 102673 124446 80038 43026 75568 79436 83759 77715 84568 48710 6951 13431 54847 11729 13804 116414 135132 32808 39982 154796 233621 54578 87365 18321 27968 38217 45457 238909 244578 135520 44780 131012 134149 59161 121074 151849 133345 19234 18591 133606 183487 172079 221079 61745 59767 258043 319881 43941 78669 62916 68847 69851 89445 84338 104712 132208 132250 51523 113568 75952 89980 84961 106835 22398 53928 135893 69342 106816 63126 59085 123172 114967 127037 154004 97235 35265 37068 83414 64163 82017 53581 53553 82642 47768 21557 26131 234936 143188 190383 315539 54447 35370 104329 80216 80509 47829 180158 41915 22081 154230 60618 71228 87700 97972 62483 103835 201080 241978 51256 46893 32649 44457 84258 104405 22592 27602 202205 259800 68202 51132 50471 101844 106978 135797 111726 132588 83926 86844 105525 125317 67903 75760 81473 95969 24095 27342 24251 32831 117599 102880 76862 101842 73508 90967 30178 24032 48553 51599 1250299 1146529 79614 63570 49466 40397 57628 48868 46160 82870 26652 108158 109233 34408 108815 108613 32344 64652 12962 38551 48449 79892 59770 77516 59594 83118 52973 50579 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 8320 8192 63276 85842 38041 38785 21175 45059 37943 16485 15862 26839 26792 3863 47835 48227 8659 7669 45486 38184 17268 11808 14251 11189 33590 32011 14126 41093 38681 46562 37549 32503 36321 18373 17381 28509 24120 25501 28292 11581 12569 25717 29184 27403 23862 32429 33552 20826 20265 39371 31904 35598 27419 28294 28767 27078 32704 32739 29479 31739 13853 18926 7200 6425 6632 6425 33881 34685 10610 26080 23936 24178 18242 48180 49391 17483 35818 36460 17665 15261 31601 26821 34921 35264 16105 14875 7080 7436 23259 19519 22175 5'-METHYLTHIOADENOSINE (M+H)+ 108455 129838 91567 59680 49555 253410 104865 82416 74648 124368 130894 114290 103663 82787 86923 209784 81489 69027 70166 110876 38674 127058 156234 21886 125095 109513 131000 42273 124754 102989 67141 85286 60440 58269 42266 84801 79618 68006 123871 32032 81606 77286 81807 67909 65831 25342 70670 97487 141926 37221 39414 88583 68116 52318 57260 37629 143698 66485 52415 88543 126297 75180 54193 142761 74574 40369 70250 54868 51913 35123 95243 90237 119460 110951 84916 45285 123169 38305 44044 104315 100897 77496 60814 129271 75681 64032 85454 45555 126204 104005 75137 65216 62077 188632 58052 78067 53184 100849 41981 54836 65012 58615 118315 137762 67585 45951 54762 56027 161772 135834 67185 53416 104325 88584 75996 96197 108110 109967 64769 12811 55426 144174 102442 129852 37174 64309 54827 44033 137582 69266 75952 108694 106496 136267 68216 122677 142393 111129 110665 52339 64764 75628 69471 75924 128939 115960 76820 83289 101719 62225 56689 94614 68460 71736 70293 77694 70402 99903 69104 99333 67457 123138 149871 49656 69224 82606 98495 72872 71368 75987 68540 80865 76859 90989 89294 31452 37423 46098 120927 145071 127572 72304 60653 115888 135368 32366 72304 40716 42804 53234 82581 92387 116481 103663 108197 71193 55094 86528 68703 100972 97485 33308 74340 91009 98957 86006 77880 135401 38259 77724 68165 51744 57759 81978 75756 95981 90372 5-HYDROXYTRYPTOPHAN (M+H)+ 26762 39593 49359 32136 30222 24691 27586 54907 51678 31126 35467 19516 30505 38514 38023 33744 28851 30199 23603 21363 32645 33669 10742 19408 29821 28192 23851 27630 24532 24796 17885 21072 29658 30899 27993 32426 34917 35279 34727 39356 44845 30684 33717 30548 31517 32155 47299 52470 28621 31369 27231 28454 40005 31189 68234 74594 37918 27701 34925 58557 61936 26923 27959 16173 25800 25008 29910 27870 25665 16819 32830 37417 30444 87080 78959 81653 26644 27746 30365 16297 34398 34074 24433 17384 23115 5-OXOPROLINE (M+H)+ 99416 37305 141925 268680 140277 101214 38567 130365 30833 118287 52463 120154 124747 113213 99372 172631 26282 96179 124177 62973 91793 107195 101800 417700 24619 146441 57519 104334 50950 157897 98130 83420 70019 150169 123684 127637 69674 76327 82906 110722 96042 119666 102981 67964 60081 104112 28796 76726 82781 99675 64101 106402 103925 41045 55129 114085 122654 115881 67756 143424 91202 120698 138106 93678 81316 125616 166876 108602 68065 88387 55862 91150 106412 53925 100558 53015 125460 167673 82732 62889 127168 113883 115686 133261 98879 102714 102446 290705 135910 71675 118094 81022 134742 97843 68328 60317 120399 108705 128240 140688 48392 109563 96593 99914 82628 93907 82259 150801 133201 103627 72829 144813 138809 141671 87573 45003 109638 87064 120683 138217 124032 94262 104527 78145 98381 91498 80655 74313 83747 88751 109532 138002 160362 107964 115488 105733 137703 112545 144698 62791 73382 109590 143104 133589 103491 102166 107684 102253 104927 136122 114164 127831 41916 103380 139013 59115 90688 56727 102207 109694 105767 136777 5-OXOPROLINE (M+NA)+ 76913 78682 232722 511323 214592 165468 50562 195947 151773 64923 240383 242760 263041 164283 178837 34956 56139 160695 226153 51479 144330 152148 159580 464132 52463 225455 78143 79340 233303 196876 100223 263194 166215 201802 137786 219023 182175 262451 156815 140894 135053 163286 155308 208726 177950 29348 120097 150943 209325 135867 119438 170235 123779 129915 59405 170353 198206 161693 74173 75441 173156 175322 187530 110858 75659 250830 221712 135446 75035 244275 165834 163153 160547 262305 54789 165468 63475 175283 159088 147558 138318 111740 239116 205873 252205 265683 48751 167620 184506 141775 123727 147057 209718 119476 154059 188792 85112 165437 134827 249210 201469 155268 168451 184013 177276 107884 115416 213355 202139 218812 233427 217446 239770 210114 262686 147914 180427 140638 569793 66431 175176 202690 124012 66582 171338 212175 120460 114211 222784 173497 236802 87577 100361 111150 217309 195721 192345 189044 177872 188226 86689 99849 113539 52616 237759 133520 150723 148247 252021 223601 182800 139829 210723 210613 208604 150494 59710 176549 164619 180445 253401 249717 213969 222202 216762 212299 141842 175321 171838 122172 130932 145587 143980 193732 173885 284403 236012 125009 243565 258788 170529 95927 139537 174564 64636 155557 200986 169565 213082 81404 173986 204471 90042 142326 240316 194470 166188 170629 172513 168265 70639 204856 157748 183685 212034 210431 89199 211266 212275 102682 95043 125769 160056 194663 188355 200916 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 329626 1512 589821 147020 1167777 1137335 6030 72804 172042 72155 9701 2946 394377 337753 75450 33734 31380 311802 269 2166 188610 178799 45281 45623 237550 231112 131636 102452 447131 443508 192651 69610 745227 698866 456 164 176743 166809 3823 434169 451204 6016 220 427082 393289 424767 404224 282 481633 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 867282 4560 1017700 5880 322332 2973724 2794051 12285 1964 225784 458086 673 196337 750468 672679 222200 95800 79258 10132 758412 955 5073 4218 1651 451056 420761 1638 146312 144183 421890 431888 8953 346235 276035 3826 813978 792325 502692 204581 1481908 1413658 42313 40761 431673 396149 12073 11990 1112855 1140634 8214 2684 3816 7085 7273 2661 1046114 1001959 559 1006021 956137 4733 21372 22792 5097 773243 69302 60614 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 4019 2288 1488 2902 4163 4044 7313 2139 4323 5744 3182 2807 4711 1984 3014 3411 4415 1026 3352 30659 5153 3144 3187 2956 3277 3654 3939 3902 3841 3700 1352 1357 2775 5553 6789 6515 4387 10482 2854 3869 3080 2614 4827 3601 8880 5375 1808 2628 4537 12395 5224 4083 3733 8206 4092 8152 4680 2548 5379 2779 7162 4415 2220 3922 1746 4122 3562 3630 2679 2455 6757 3062 4373 4123 4569 3069 4044 3632 4448 7567 2283 2252 3793 5905 4635 3891 ADIPIC ACID (M+H)+ 19528 19369 20746 17200 18604 16895 25277 22070 21134 18190 21424 19396 18369 19848 19495 21172 19070 14991 21291 19662 20153 20841 19369 18089 18610 19510 20906 19168 18566 19889 20842 18598 19522 21951 19093 18395 20345 21568 19458 18322 20323 20791 17889 18914 20789 16554 21422 17260 20907 21575 22120 21119 ADIPIC ACID (M+NA)+ 65764 22864 31987 31148 21680 51121 49721 12741 22361 39219 28573 33777 39423 17577 30279 28786 25080 16194 25506 33173 23796 23564 27506 25820 23733 26615 25813 22647 25853 29908 22675 27320 15914 20950 17645 11966 29185 24657 30830 24340 29291 40054 20967 18475 18573 29083 26996 36191 16606 20059 21477 28252 20042 46628 38817 23796 19864 25252 13396 19126 18153 24222 15375 21816 25419 25360 17300 32786 45621 64500 23934 50507 35527 29578 18819 18076 23123 20513 25768 20701 30110 20464 23774 20667 35395 33559 53887 30903 69680 94589 15830 15034 11409 19216 12908 24741 10443 18439 28616 24250 23827 19039 21598 20264 ALPHA-LINOLENIC ACID (M+NA)+ 21201 42314 24523 507 28220 16745 30604 20054 21056 17922 22781 31293 52309 47244 3830 14630 6953 32992 14728 17910 14513 32811 12363 17494 16695 25054 13198 12437 25987 21566 19375 16448 25282 18385 12768 11875 12378 13885 10645 16908 5276 6252 47530 37423 14868 44762 19486 9439 9641 91496 62499 24269 30230 4870 6959 3882 7196 5859 5590 36557 17842 14522 10087 6920 5888 56656 57537 8077 10849 5510 7295 5033 6973 9412 6842 17722 22448 12435 16827 12181 11344 23621 20416 10929 13229 17777 44328 24236 21068 30968 38493 13723 6287 4729 18018 9697 11358 16237 22059 25231 18007 16252 25532 24302 12933 19890 7319 7022 23724 25343 10218 12665 21382 27132 13833 13456 11283 24099 15909 16803 5577 12986 31467 29758 21797 31378 8796 4906 5693 16158 14633 23967 24063 32511 34429 11531 10982 6695 6698 36631 5438 14097 28756 28743 22628 14914 15680 22627 21140 12743 14383 20220 23072 5693 7270 5915 8259 6274 37167 20252 35574 28981 20438 12684 12941 21471 18490 20156 20142 14770 17439 18466 19877 35646 39665 21647 30280 9307 11572 23887 25291 5621 4324 18212 9858 27410 24713 8915 9833 50050 39849 27459 16000 31873 29735 14630 38510 26454 23358 18909 8236 26491 38905 13383 16791 6721 15549 12410 11007 16305 14798 18480 16827 18532 21546 ALPHA-TOCOPHEROL (M+H)+ 111433 156584 188922 107263 134849 91641 131352 127262 115080 164119 118098 152476 135389 112158 60284 66865 89026 181699 129811 131143 79426 110016 117608 146906 75595 77610 183258 176599 140861 162964 81277 46781 136596 121870 141121 130290 107019 120280 102436 76103 62768 97130 262599 286439 100152 158849 5319 117305 76342 93912 173655 196380 167623 147813 48472 70066 171522 85243 78127 78882 134532 185371 105851 74953 97044 74136 89779 98381 112771 110224 81973 91359 79955 124944 87343 69353 83260 40470 171743 70877 78351 77165 107397 125656 192874 198278 79888 104309 124540 187474 74066 94464 185194 120440 150108 87867 69680 103161 114723 96600 46483 94142 121492 145923 127830 238076 80864 95499 111703 69732 87506 159846 155097 181055 134961 87096 230249 153137 165570 69416 76422 110664 120584 68489 62532 118489 123145 86943 115603 106610 84083 84083 80521 78725 104534 98446 137852 135067 142587 123423 79257 99179 110432 118579 88458 65792 119521 108199 85027 84107 95482 91886 291403 290179 76260 105946 94990 154693 91115 102082 130371 178720 106622 127087 85113 87719 110694 113661 90583 104558 104321 102667 103856 93355 83079 82282 130520 198824 120531 114867 88143 103247 108536 101286 102423 93994 84796 108238 150513 120191 80814 83477 126560 105099 152926 74881 103141 121586 86149 104236 118513 128643 121222 112799 160696 61212 87551 110991 54137 41227 80457 69760 74150 67168 100081 133747 142163 153458 AZELAIC ACID (M+H)+[-H2O] 23789 18344 23506 19397 15937 21725 28257 44923 35289 20898 22020 22966 10023 20019 19925 25738 19091 5384 32733 29729 31728 29798 29708 17596 30478 51911 14445 29376 29589 27617 31843 21098 18460 13733 18906 18406 17461 22931 25585 21203 24852 25440 24847 28509 31335 24870 27648 19578 20111 14526 22306 31938 32030 AZELAIC ACID (M+NA)+ 69715 42288 95167 68423 118919 114699 67982 100397 81306 127592 84619 109689 99971 140214 245719 187109 83058 149419 173416 81778 86515 142894 83320 73358 71982 74427 96232 64099 45100 168816 213051 79666 95095 98481 80414 184345 140179 99294 32618 91520 130437 64265 140102 346753 93200 111466 135398 99674 87201 247962 22563 110477 121203 135179 92677 152571 166461 90759 96145 45981 79119 107526 88616 196029 149427 95940 81104 6061 110986 22167 42231 83349 58405 156588 127357 69316 81866 186706 158296 29016 179807 140583 139284 68556 65619 120749 98161 85157 93413 74879 117152 31844 109577 133399 121192 193757 154190 36316 38632 74428 214744 121049 130942 127993 80146 98151 111381 101420 59134 98754 79472 114795 76199 110746 167064 113751 131157 125829 98754 32378 114767 77149 262119 261874 207619 4136 85679 136595 49194 153235 45140 48821 56888 132752 119918 135282 132360 113836 132641 80886 404791 47204 92308 106633 78694 50754 58035 103508 118786 82928 90827 98754 94076 95832 106940 39285 89739 86341 81484 152097 43425 113557 92267 194093 140668 77498 126929 99004 121100 82846 108542 116545 115388 16166 58513 33556 27911 129966 121206 113969 75681 106781 55173 57687 87572 126630 114900 132499 267665 71107 61336 115305 113576 122153 73440 68070 107993 55561 95999 101725 32971 30931 75327 151855 46960 59149 116178 139597 97411 66686 177049 144729 130799 116785 100069 59781 BILIVERDIN (M+H)+ 147619 359369 290956 345758 303825 325107 684851 152931 190962 382961 301135 274226 248733 148895 169377 182440 255574 180931 186281 228391 183480 232457 255098 41824 185011 614001 586505 236775 244117 84695 113990 155082 232767 191388 228739 72900 66131 465728 210773 313606 259481 173286 186772 159315 215537 174104 362326 419014 68878 57712 427047 418355 426892 406667 290751 286753 348288 224842 238421 235897 582929 529379 200980 171044 242114 72145 223146 225205 376213 210011 156660 314918 208121 196741 262209 164079 240953 143655 899288 952017 220908 192249 247387 153719 245262 221635 344759 225244 165137 128283 90033 78157 269650 120149 391619 160149 943003 639812 86468 109560 94649 747457 1152092 404803 98140 438677 393170 228707 121362 516234 397306 280680 214495 226739 278712 250339 255441 315833 123715 305477 326511 146180 178073 390978 180969 264705 151872 923157 380483 434956 515927 184631 288825 361023 280146 237986 61852 72740 131774 356018 154887 170841 311190 183962 125728 189101 62017 69692 296731 257437 349281 518262 174884 163727 387632 686946 200698 236364 487998 278376 383265 404919 265812 265661 266368 284323 238479 191029 231111 154611 509871 526793 157192 155824 180014 433451 403962 272228 274109 232640 249172 485123 121157 109343 246998 214000 150453 146528 122836 591392 171266 211490 295890 312043 456616 362186 266738 180925 325846 305360 350108 160306 225723 150608 298018 287480 129906 51695 377236 620108 374168 388290 423626 374577 183191 176429 BILIVERDIN (M+NA)+ 28624 68439 57395 101065 64580 49839 47684 46063 28624 30115 31661 38853 33874 35617 45184 32802 42512 51861 8210 41118 39683 40798 18091 22891 33345 44552 38427 43959 76194 39333 53875 47504 26731 39724 37303 67542 70046 67262 67286 49382 48402 49454 35794 38898 34939 38352 12904 58742 35318 34427 65011 36086 37322 45240 30836 40925 25797 117602 124340 41282 28798 46105 40692 53001 40950 32237 28507 18284 16085 42671 18284 62873 29834 118705 101217 17386 20093 19822 104347 147033 66281 17403 71972 65123 38299 23924 84554 62589 50365 43617 41495 49174 57261 20494 53678 55921 28844 27648 69402 125780 76097 33173 52028 58805 44894 42783 27387 58680 35011 29576 53589 38033 24661 35151 56573 77308 59140 87094 76822 53459 64830 69165 33092 25233 50020 51989 30184 29271 32679 69836 71740 48355 48245 42701 43362 74889 25766 23075 52756 46922 25267 89962 32716 38596 43327 39082 60984 29414 39253 29676 52761 47200 27451 11378 62879 92757 57703 61361 33753 32928 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 831667 357980 562513 393112 895900 685597 412440 354765 237652 947907 333936 524163 352892 277796 560597 585189 759836 966706 390362 506607 233736 285773 349379 182664 334080 259006 175589 215725 283666 279907 268319 285792 480449 362817 505987 372375 1059575 360528 595156 368727 852555 815608 1366925 1394388 2513362 561972 673757 485098 1649403 760557 1603764 1240217 309777 315855 1218262 2638477 333195 314891 658347 231967 222829 403220 431791 301976 433801 376853 898000 412763 783211 313808 591295 360124 741526 369027 664606 664743 384820 446361 519170 843319 324919 327478 342889 470738 381443 594162 528814 308939 213836 474948 994613 506248 525888 241699 299553 292409 323527 339353 375666 276624 271556 381443 483001 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 435355 821478 1213632 1488 897196 1709650 268722 149793 1650093 801575 281187 941514 451276 509623 556536 318632 377740 1006069 673108 476973 1092163 5068425 736809 1040148 215799 290847 561864 809036 345953 1054843 205805 100286 788745 2291426 984940 1782000 336105 294622 735960 355321 435082 1561280 681987 1220097 407728 2236047 2154596 1704766 794721 2183972 1322205 3583368 923552 660850 140656 213943 430791 121826 494357 268680 1645504 3259477 433292 268238 302585 153192 307076 357714 1131040 1084158 338236 270793 418763 617618 264714 268892 423603 344105 742764 274094 469567 185559 402716 350652 592740 3197566 512476 2026811 352373 1586741 485152 373548 568729 334928 222894 2575860 294558 291752 418045 265256 340333 1061328 643649 1560868 474384 3119589 197143 206582 1662491 267026 226741 767026 2681930 514425 306748 414911 2070983 345174 1779349 268197 240525 124987 299723 223331 309293 266328 390963 429670 3794633 345953 267863 354381 597862 466826 630420 220901 294829 281998 260525 236786 224184 231442 412186 322300 217780 398412 191134 141364 196633 343910 785903 903385 409837 601270 522882 858372 240572 96306 337668 446478 260928 599286 481391 1781017 571429 847024 114753 276023 433254 302694 408258 277995 362239 409664 249537 153310 939564 916445 268918 563309 417771 635056 751197 834309 292393 88558 225498 1683730 546293 215926 174438 261274 552803 719178 2123338 1234014 378609 407223 423291 2659701 305196 663526 156792 369519 1396240 505345 340648 1184661 266003 390067 177922 112749 119305 112322 354054 589954 252388 149007 CAFFEINE (M+H)+ 2082100 981872 3162991 3891098 3205372 155720 2132634 3821454 4966534 3739484 903404 1903498 1877134 3607856 58135 5301737 6332175 6523041 1494547 10212095 103276 103641 1526531 4652889 615924 635024 231668 247383 2694949 2563266 4010439 3470116 4409974 3959207 567155 1249730 1606863 6262892 6187638 10093458 3819 302013 351057 2411730 2257303 6579805 6274044 6438303 6321033 3805728 3582183 8927522 8831461 206328 213825 850325 2280549 3886122 3852062 5973048 5294081 452626 281364 4208526 3525071 5101096 4337926 8052488 7720338 3591514 3611501 727404 690858 3616840 2903346 5272396 4985082 3277251 2806029 1856586 1926780 7667 550712 9545630 35515 27323 109893 47526 10823340 3669947 7263666 5185028 185101 3231264 3366803 2053671 2318336 179530 2166340 2691242 2487400 7107080 7197117 1862643 305055 2407739 2476676 675266 197463 2366274 2453055 9731762 2508942 4953700 4840916 4964564 51566 9640794 8657742 5524741 4805681 4891650 3772000 3363399 45004 45631 6793516 6025546 1020667 1118019 7277137 3397979 1737714 7687037 1537535 4546675 108088 95134 2056779 2126206 485938 469205 28010 27769 3006150 3107437 3631305 3922643 4272898 4073948 3872593 849967 851467 930744 3420704 3395620 3570435 3899450 8591086 8308301 5109041 3923406 798686 838816 4846697 5012163 9843157 273777 724505 1086145 941154 3657083 3617961 4695264 4791949 345336 351093 7700941 7498257 3432876 6054956 5791530 5942633 3188159 2931544 927000 906358 3705310 1873486 313914 283251 3463226 3257490 917627 110166 2656334 2841748 3787317 180003 8918670 8930887 6478715 7237350 1430166 1743483 1020842 972493 CAFFEINE (M+NA)+ 28249 80239 97554 88859 82750 109572 23014 42221 39389 190671 33544 285668 45625 14843 14709 106800 96622 38597 42380 143637 156688 236353 8365 55409 59860 101594 92755 6034 23558 98226 101629 110163 93365 87373 93958 91499 72927 46528 49301 223907 126528 5173 57433 62405 62639 69071 150424 133762 101529 87890 212045 28983 29305 183729 77369 33300 194732 35308 54951 55913 14849 15165 71928 74601 86492 92363 112253 106420 89554 21341 21995 27211 93229 233028 245728 130716 113294 21741 87119 80799 218791 200385 78300 138477 55916 51734 25481 29158 37746 8487 7249 20923 62913 64992 6687 315733 299194 40036 46735 27838 CHOLESTEROL (M+H)+[-H2O] 396729 503805 455278 401944 438405 302921 508417 483248 434313 450061 460294 426861 449641 443532 333299 255690 390961 433475 432846 438689 500004 442255 353579 467092 362972 419960 410073 488217 462610 420840 295244 253410 407298 401838 405268 463838 456590 443900 462818 376305 322675 343593 418265 423033 390676 399413 230395 467924 330593 376655 491253 569207 490426 446276 295388 406308 490090 215894 483477 333489 401717 473401 495750 377821 458852 374027 422209 432318 374024 339490 396088 380553 284646 432846 455895 461494 463782 286839 537520 390597 287980 286736 409034 423162 594687 567663 388824 455808 446795 517031 368444 395112 582024 311233 466315 369192 426097 431694 410412 452694 259541 543483 536448 586009 444464 422835 339328 343521 407286 245174 300521 486857 432217 579408 423434 392963 511943 333152 343624 405042 382054 519257 471134 303542 260539 582510 552165 368539 488210 579826 450439 485135 349122 332254 464887 511067 546784 525939 478712 329053 375279 454704 489298 492578 480460 356531 450763 500260 471842 488260 459806 410520 437741 545656 309508 432846 335393 593786 346000 480994 483957 470679 298065 401315 481683 498432 378308 374083 331483 402869 407705 422498 442015 442783 451076 468711 457194 514140 462281 487161 378111 445768 377138 468648 350562 325439 420192 517933 431625 450829 357175 311681 480532 411715 377734 230574 471703 475327 385501 452769 433942 463118 491078 409703 452052 257300 370552 359128 285376 234008 400755 400908 364071 330227 358126 417281 374967 421404 CHOLIC ACID (2M+H)+ 569307 219588 222592 1420 257682 10898 14232 179403 19344 2770 444137 CHOLIC ACID (2M+NA)+ 2545 1721032 570991 552832 2788 684 670057 4743 4749 25642 4448 24719 839 29223 450862 1237 5913 6786 3476 41268 6157 1312334 2059728 432503 CHOLINE M+ 170722 229945 680249 410344 469927 128303 136540 189091 142476 96567 220961 301080 245031 240378 226718 37137 279867 194653 224143 216360 120070 138036 294969 262127 174176 202572 127226 198163 151895 173089 22353 34998 156211 169225 181257 172398 205516 166463 208750 312945 191960 219516 352406 437426 151108 204498 454025 263778 109063 61519 193723 173738 219326 228369 183841 209530 260066 244284 322430 243760 193245 197859 147495 29991 345076 289625 283020 222204 200561 230799 210501 180319 238260 192876 268860 316447 315293 291853 212697 225567 219092 159824 571034 277233 172373 167728 167761 182629 178096 247659 337565 118654 176562 179485 273126 274531 27545 186092 215609 242030 172651 160329 179238 293799 268870 133401 195501 237440 243227 31652 26176 59090 259010 225852 219326 317851 144109 246531 133243 237548 229070 180933 24260 307867 167371 47866 30058 429017 167698 193582 494912 478952 272428 246537 285112 312502 291384 277129 215825 296144 179015 227333 318813 215033 122774 252863 170383 137913 243064 145167 366126 365399 133094 171562 305524 362068 217591 51752 192648 159649 245500 288213 352536 315779 303043 288096 261700 244572 167805 190684 190309 246384 72326 97195 218725 243112 146436 268601 200826 345075 252196 282002 148245 134330 251490 220550 247223 195435 293785 179796 208138 227880 267050 371304 319248 133432 330764 243930 238135 341147 521502 150368 249729 304456 247875 53686 218460 203121 263342 154549 145641 290051 213478 220148 259045 271697 214755 41746 CITRIC ACID (M+NA)+ 29413 63637 80721 282428 53531 51111 53249 74601 64332 82287 86166 59819 43854 57147 113069 115345 54557 57105 59586 79262 32297 65466 59669 65994 168498 44562 65122 63693 80391 71516 64061 51208 50303 76657 43513 67476 67457 68365 98094 51222 67126 59483 38325 48242 91887 81955 18458 77242 34808 42987 72623 55243 67231 83902 82143 75017 78112 71864 51900 51097 63753 38877 58914 64077 62811 72576 63521 89322 100724 74400 45551 65238 76208 48841 36648 48847 71403 70783 57723 57175 65789 68243 45180 44207 56453 61244 69908 82585 69708 73425 73500 81896 82565 47357 95526 43945 75086 49820 49532 70390 64014 85541 62326 70393 85258 101749 62630 69641 62718 67067 90298 74001 74705 78441 86104 87198 56659 66399 49652 150623 43929 44652 68652 108358 91630 89823 41574 41568 71026 78093 63862 76199 70608 47277 61332 91180 103811 61161 69825 41182 53263 54209 36733 47757 35488 54751 58686 45108 56475 80258 78856 47027 64706 77936 82847 57896 69153 63383 70340 40112 74720 68665 58446 69328 86201 101884 114432 50775 65899 64661 78200 66844 76449 53772 67618 64093 65289 73775 72883 64684 81085 50429 66793 43164 45601 59267 45020 83354 74752 89653 59628 45462 49633 91819 81415 69382 73720 90359 64318 63446 81111 70109 81823 75130 67858 82776 76525 92698 48331 44746 53274 68628 84305 80820 101413 40852 46829 CORTICOSTERONE (M+H)+ 5139 5239 2054 10186 2744 12170 3277 1833 4951 7646 5730 9772 6738 4312 3825 2199 12697 14343 4032 10726 16546 15610 8846 9219 9913 7419 3708 6405 7091 1360 13964 22229 7762 3443 CORTICOSTERONE (M+NA)+ 1935 19269 21030 33389 14976 19576 3888 31180 11803 23297 46339 19511 14828 30632 24894 55155 121517 29728 29074 15598 7566 1795 49898 28154 17103 20674 20070 18658 9730 5510 19555 15164 195358 33357 31115 21739 1316 14134 23775 52759 25791 20777 23074 25742 89166 45575 20911 24814 19317 13297 12353 28566 28170 18542 16614 11450 90960 43081 29078 25381 23610 16382 20713 14920 14885 13700 29057 28667 29142 21384 47724 36076 33426 24965 34145 44757 16028 22066 69059 56533 35561 35056 82287 80457 40684 32667 44182 21637 46534 104748 3981 6694 97024 96424 9031 28201 35102 107387 41434 28725 23428 17148 9100 10621 23001 9767 18717 14727 15011 16417 2599 4873 15590 28310 21638 18582 21557 13055 16128 9157 12636 9917 28875 22850 60524 46533 45729 48404 2881 16046 21954 2952 26249 4875 25796 27979 15776 53073 28380 14189 72607 63946 36542 37546 21281 35589 38246 144853 4145 4208 39587 19660 33428 25893 31628 22649 26908 33575 36662 52042 101424 12782 6827 32387 91780 61158 24814 21739 17962 13942 4631 18050 16146 42947 17133 19314 13362 56543 85313 37160 14452 19846 12836 10154 13088 13404 32672 6988 14337 20114 26733 81178 32463 50669 18434 24863 17231 14261 20354 15160 CORTISOL (M+H)+ 20112 72362 137948 16944 14567 32106 106728 54248 67888 42160 93423 20626 20155 82573 160666 83396 61749 107697 95988 197136 218818 113675 122700 50013 134124 17242 15320 11638 13833 185994 178700 67548 58223 42419 57207 61339 52695 19883 87834 73700 235367 20526 73004 86951 66266 20081 65898 47811 95767 88572 85398 71734 76069 126581 106469 250157 246392 99814 63585 62263 51951 132147 91708 124771 105529 130528 73617 114805 91821 88131 59556 100642 91859 96564 76054 80652 74949 101895 76118 119733 99285 154949 123656 97652 107894 59773 65883 137768 117140 100652 85073 236023 257884 97317 59603 177243 134716 87552 121586 293614 31707 33195 175361 179687 42347 75791 121988 165605 165334 137765 82386 86345 66946 74414 83589 41304 103621 109263 134818 40226 18994 18592 74822 140570 101861 92186 58241 47918 33615 6916 7072 47564 39922 114319 85709 135803 118300 106335 124967 19535 74727 55387 21603 156954 130695 96626 92103 18594 19537 46569 92552 47374 38097 170378 177760 151776 135173 161158 165840 92813 69489 141716 265197 34183 34437 113835 96486 141688 110666 153066 103565 98542 105930 109504 91597 190199 62465 20181 96992 165137 128783 72757 73159 86577 79641 22049 22391 72101 52981 119684 73838 58415 54367 136580 175589 99540 69256 31282 62213 36581 31154 60928 57155 70904 26927 62875 88225 75675 251591 98784 101083 67154 65942 76568 72204 86371 63001 CORTISOL (M+NA)+ 127527 495342 732616 146033 134091 185224 604679 308615 353877 289911 530545 176688 158461 519769 811730 483229 394147 636210 573050 851403 942398 656945 700638 356282 681095 145404 133824 121862 128799 932101 894282 450076 403282 304027 403693 410662 360312 133048 515501 491278 1040801 155175 463932 449042 438424 47019 424021 315105 550802 422914 408108 462327 485016 723443 642179 1052182 1010716 598005 442179 428869 295596 684888 547778 653211 595005 726652 519704 558480 480662 560778 447894 586344 521707 581329 501565 540630 513310 610666 491682 702282 592483 781421 674011 602577 659894 365638 419097 765439 692410 612085 428081 1110471 1103790 580636 441416 730064 730771 472696 688967 1200730 258995 271812 873622 895998 302535 523585 693729 874149 825454 741141 516382 511119 470377 534884 489914 291927 565800 586565 640607 323988 168177 175223 445445 736564 556550 539481 381477 341619 308986 52561 57540 373767 315264 634752 521828 747502 680241 681503 720467 131132 460103 382505 134932 744981 705593 605244 593824 143940 145700 303555 532317 305080 272418 847133 860114 706706 647254 779534 816684 547182 468966 773978 1109960 178972 160765 663165 585129 721723 613761 747310 591258 580924 616370 613660 547085 877252 434430 134556 566184 872874 744631 475510 472746 581611 532355 183940 179789 401896 332157 646965 453522 352037 316245 701030 815952 604463 463474 240057 429389 267359 238244 431337 431935 456906 165498 399056 513310 492697 1140454 579041 565142 396802 411428 460390 442891 537315 408574 CORTISONE (M+H)+ 9612 16666 18367 2740 18164 5719 9786 13824 12938 22209 21099 13827 9478 24186 24815 44753 28678 20664 22520 15325 29127 24102 27103 14685 12136 8731 10240 15319 12410 4073 19363 17115 23874 4444 8352 25453 11264 11309 15821 12791 22086 18502 22271 20097 20532 16139 18602 26716 30203 27789 24487 18069 13038 27179 23551 20673 20891 24627 17132 29637 29575 26567 18721 26388 27705 14265 13178 20864 16967 32164 24829 22950 24473 30326 28983 15378 19363 18094 17930 26071 22603 19989 22318 25258 27408 19363 15938 33473 30964 23991 29246 31364 8539 19112 20391 8047 21392 21923 19640 21751 27491 17195 19928 11334 14558 22130 9402 20147 21095 33869 8819 13436 20605 26335 22347 14048 9491 7311 13016 14720 21406 21943 23206 23915 21844 26512 22941 10651 43331 23135 26336 24538 2155 2660 20182 29323 17803 14806 31127 38550 22232 29496 27079 28934 25607 12978 21571 23777 10247 12098 23301 28231 31452 30208 33152 26134 21256 23436 20315 20004 22948 15239 5379 16981 24509 25088 17358 20011 27001 30914 2811 14585 17144 29320 18223 17169 15803 18844 17724 18791 18884 12209 12903 15166 13026 13278 14428 17367 7457 10125 24087 34240 21179 24519 16934 17487 20367 21644 20104 17397 CORTISONE (M+NA)+ 44907 103752 107932 33858 99022 32336 46443 73307 70226 22859 23487 122750 114814 78852 52320 142833 155284 228884 151294 122245 142859 102282 151002 11119 12442 147927 155049 83581 78589 51982 60946 86861 82572 110011 106316 137101 26614 47079 140902 62915 49406 101850 74799 125055 106789 116662 105403 117599 91660 113715 152931 174460 159341 150975 99119 69235 138016 129614 121334 125213 141907 110796 140225 141285 165331 120139 140318 149245 80024 85267 119799 101607 182858 147690 133264 142180 174101 176614 86825 108077 107884 113939 142420 134603 116500 118696 160461 175353 120876 97329 155943 147789 106238 160597 191079 58947 58888 109227 120297 56314 136877 138541 130693 137920 167526 94148 111058 86868 103381 120626 53725 109504 125923 168356 71066 76517 115723 143851 139411 76676 49597 48461 8132 81495 82013 126503 124831 145528 147164 134880 147762 20872 139583 61372 23212 226352 131150 158659 148860 8901 130303 163856 105392 95980 175199 209866 102190 152768 155528 165951 148327 71491 129543 145718 67011 61955 143276 159076 183635 172035 186445 152639 118474 120797 124264 119606 136535 90202 123299 151899 153884 109227 124304 169142 185192 22716 20669 88714 105841 139309 116082 105262 93975 105167 105322 123245 115714 66908 75464 93433 82626 81101 84739 85034 9161 43698 63872 125690 221135 124504 148181 96773 112675 107830 116881 104843 92202 DECANOIC ACID (2M+NA)+ 698 1041 5089 6915 3807 1628 2828 2380 2307 5216 5844 3327 5051 3240 1149 DECANOYLCARNITINE (*) (M+H)+ 10093 8164 12683 20509 17508 14449 18870 14698 23371 11832 16529 22040 17866 18550 23734 11407 2410 12999 5968 18740 26254 9670 12164 11123 5337 11271 12882 3974 7741 4980 4361 10285 9653 7470 6873 6519 4818 21997 13774 8633 14320 4717 5489 28075 5844 9726 9445 7492 6629 6637 18261 16227 17364 16283 6227 5844 33123 24379 8365 7097 25510 23693 27438 13858 38321 23624 16711 12131 13391 11046 24340 34723 17094 19424 24304 30208 14957 15817 18148 16402 13404 15940 5705 6311 12174 13011 19465 14006 9886 17603 7591 6970 7828 5951 44461 9915 33245 27904 15376 4371 4036 17022 22977 9237 16871 10446 11961 30641 26866 16399 14201 9043 9900 31230 13380 21680 23616 19461 8280 14932 15167 11339 17411 37969 27468 6355 4104 29053 33066 34051 11307 4337 34415 18862 30419 29862 5765 7645 22952 8383 9693 23475 6205 17677 16623 7549 7000 10107 9032 6956 6871 10889 11366 80997 90071 12136 14603 37108 6048 16004 18080 4157 25470 24009 85600 60380 26246 16268 14325 13323 28474 23854 25148 11109 14200 20359 25956 26042 10833 12044 10728 14382 9359 16941 14341 12162 14840 13067 12333 11238 16291 9546 11596 8836 13181 6008 17918 15924 23391 19412 7246 11090 8231 11995 16582 6458 16859 20127 23026 25503 22244 18339 25180 30227 DEOXYCHOLIC ACID (2M+H)+ 1457 84403 16348 12665 13083 10690 3351 6807 191475 6151 6160 3356 2905 74003 28074 4948 4372 7100 1217 1172 10516 28313 26989 17243 11617 621799 487671 178023 136060 22508 17931 3601 4370 3274 4589 19652 20533 32042 13066 8222 922 870 3291 2232 61200 40420 2106 2181 29945 16091 70009 2147 4650 16180 10637 8613 4123 4101 5017 9093 7348 3251 4076 4647 3452 5892 4231 1468 1137 8766 6074 1368 616 7382 5752 900 4858 2093 3392 9349 3458 77008 104135 11791 15603 15259 10681 1360 1011 706 15432 6712 5820 12899 24426 71138 2578 22122 23610 8425 3387 3638 5955 6174 6992 4309 24059 13239 22330 14848 88221 79204 35528 1269 3508 41074 6235 13341 2459 1379 4437 4741 20395 12647 4025 4484 17284 17724 11431 8078 8785 2365 2873 3202 3134 4055 3520 882 3101 18045 11052 5928 2812 2834 10437 9864 2139 2851 1768 4053 2935 3293 7401 7861 1834 3199 155095 4114 25319 6205 7653 6101 4461 1326 8952 5630 31840 42310 6272 4269 1410 1458 DEOXYCHOLIC ACID (2M+NA)+ 7097 652439 84620 66891 59096 40954 21817 18870 31875 1443374 1277 33372 26614 19012 16566 589086 217912 26801 22031 43868 6016 6678 5674 77490 134922 120602 94987 55190 4570 2959049 2652723 1036761 863124 98540 68089 23894 29891 12111 17196 89505 96319 3562 263987 41625 31353 3073 1889 16033 7620 411110 262562 7853 6811 166827 69570 526917 10777 21163 9844 79422 52432 42076 23574 15984 12849 41040 39279 15854 17357 22099 19630 25364 17667 4932 3219 42996 34190 5344 3254 33823 24169 3049 2179 33780 9222 2485 18969 67345 1228 19556 343302 411575 50336 70169 2651 2661 1795 70450 49009 9121 1394 3242 2956 122536 2487 22338 22117 3937 61357 118457 572805 13136 121417 124747 27798 12388 4124 27652 32016 30498 14931 133988 71444 104085 67532 536434 500341 274583 7148 22942 331857 42066 102832 10471 7531 16981 16350 82926 64027 2917 2615 2790 29567 1374 19958 96307 79442 45680 50566 42595 8350 17032 8032 13197 13540 8929 4979 4627 1211 22059 145832 50452 27733 12776 10436 55749 47539 8379 11497 12197 22946 15167 13602 26772 19970 6978 10700 1244069 24346 745628 257815 36409 33193 1635 29256 6550 59892 39421 211056 286100 28040 19496 11635 9703 DEOXYCHOLIC ACID (M+NA)+ 73014 524742 80550 67204 218611 176527 16089 130402 103612 148440 689971 40715 171732 158915 110900 110745 477451 308907 138303 134685 166488 74149 41628 71720 5644 204550 282844 16429 205228 164771 58686 38183 893680 918573 667254 619901 265164 224027 119025 142269 92176 112757 271868 273120 54366 371652 7179 28053 128980 156073 38154 30029 132203 86681 433042 386613 65117 54132 324972 228393 451469 91405 128226 98620 108561 82423 128226 95283 118277 107663 141990 130926 95626 99343 131711 117655 121895 93563 52134 41056 135023 122110 36308 43292 62114 42434 157922 141165 38324 39992 169501 48744 6827 4887 96432 26451 43086 126050 192617 35904 119103 324119 374792 150647 185033 42598 20134 48458 41859 179584 148171 89283 38682 40972 38257 322357 48226 112422 110018 49797 5265 163351 234484 492209 96330 235008 233110 156863 92950 40556 141206 133467 128960 87688 311481 243778 230034 171611 540129 521433 367805 70910 163308 388707 180259 248438 104492 91377 29372 33240 133777 122751 32508 30387 19889 19960 31046 49927 55283 147984 38617 124741 272475 195095 152260 187367 172627 85464 74000 117204 88956 110643 113428 76298 72876 63151 29075 116382 343332 161486 126486 96881 100141 151517 154013 74610 86868 49223 42973 99815 115276 85523 89706 156191 110539 83001 98608 661351 160211 301628 153284 147378 124425 27417 9190 11609 24393 131248 76697 173417 153615 349053 411151 154116 127373 29070 23422 DESMOSTEROL (M+H)+[-H2O] 6449 9008 6926 13984 9515 2792 2766 1598 34475 45264 14689 18102 20295 16172 11252 5798 13491 19747 9158 8783 2136 16581 6046 1302 6899 10286 2569 5806 15419 9527 7632 9327 29103 6559 14430 30716 15574 12026 41350 21141 13730 724 18529 33753 18565 9403 28039 3900 17891 17600 1868 4253 10553 1720 9725 4859 20471 19983 17579 4367 6973 12718 12430 11499 8168 5401 5344 14757 14803 32694 21658 16820 11991 13000 11362 4530 4544 10183 7863 2163 5931 10394 11951 1876 12030 20607 16156 11186 14057 11454 18123 5348 4522 2620 14670 10469 DODECENOYLCARNITINE (*) II M+ 8001 20776 107133 23371 19315 46826 44610 9461 11656 18037 10156 17948 17533 12656 6167 5787 11008 25810 23430 7336 28921 26806 32650 2055 6812 16250 23906 10573 8264 16265 17939 5819 4801 10701 9726 20093 20636 10912 7421 13502 5937 8943 3354 138707 111033 9876 5660 8310 7674 17953 10297 48146 17654 17004 8989 11365 24739 27160 9935 9868 13813 16115 12421 46006 14066 8811 24305 7296 13855 75053 4046 21761 7133 1851 3568 24706 23103 64158 23443 28948 45494 21369 14602 6914 12649 37212 37298 76808 50776 18445 34025 8437 5910 14305 40102 6570 6009 3304 18881 15318 7197 4551 14120 20343 25390 6822 13832 24541 47522 39806 11627 17673 22154 17688 66540 24973 28306 6830 10207 38756 22725 19191 17990 69178 49804 22642 11556 13405 73358 15508 11914 14506 5891 4889 12674 61201 41367 22054 14315 19609 85800 15759 12844 18190 26270 14334 33811 16730 12103 9772 25725 13187 34026 19200 12409 DOXYLAMINE (M+H)+ 5025 5867 6062 6915 6292 5336 5326 8647 5649 6980 6827 5950 5678 5988 6316 5366 6758 3905 6796 6171 5329 6569 8127 9171 6433 5810 5454 5188 6036 6435 4313 6430 5633 5004 4859 5752 5672 9363 6350 4729 4419 4328 5262 8636 4073 5658 4302 4982 5977 5575 5346 5491 3744 4107 4876 5789 5596 4523 4456 6337 7124 7119 6164 6523 5377 6521 6015 5949 6643 6436 4990 6537 4813 5920 4541 6328 6618 5417 5722 6346 6478 6267 6430 2250 5941 6824 7069 5494 5617 3759 3275 5607 6504 6192 5585 7170 6455 7636 7280 6855 5587 EDTA (M+H)+ 201379 300689 181688 205987 190516 167979 82225 156334 484544 139494 308894 351670 170705 176141 127512 18541 77092 114282 336995 464629 48119 160192 83529 165743 176141 166014 219975 1182323 177155 179958 70200 460799 89664 100242 240932 23730 6541 304488 45456 172132 166339 108374 205345 57671 70732 171286 620047 182296 189634 293996 81430 597719 174876 112940 367525 127650 257431 232728 46133 96268 544345 208423 245838 266566 877370 108190 423303 106299 317999 41305 176141 49436 228148 113162 91001 81773 172230 246482 744180 221654 30886 21968 295507 149874 3538 573191 42322 80956 194538 38552 210820 168558 413088 335572 34472 260487 24571 178932 145872 161319 60022 321750 193569 157780 172499 200133 60168 433618 104273 183901 129706 15127 230200 191945 150336 151612 107082 265385 493000 230856 147564 190144 104264 231571 79106 156103 104426 141757 123739 388181 43616 195292 34940 55590 1497775 36684 241355 152741 197240 79641 110291 73711 144932 184713 75690 132690 163278 402920 72588 336321 425245 310767 48499 217433 148923 57816 341995 EDTA (M+NA)+ 298243 246365 400209 847273 102449 160593 333629 421790 437863 1994699 76473 663896 2148651 418389 198953 255026 337158 155467 435387 285542 540885 158511 201601 2124234 283842 1443146 189197 775055 233936 229374 593853 158422 230425 591061 1020186 293853 539918 215830 256373 468098 742535 2476072 237788 262563 798991 139354 314820 368522 689004 1615946 292173 359590 91304 210087 353226 815197 182636 970363 120046 55052 115365 190898 499710 350453 305919 903003 154497 360600 265087 251122 688269 218660 1910428 505348 222951 325288 1392692 41927 835082 976504 294124 65180 568258 2857549 709455 1209032 313139 666517 2257761 353951 169262 407785 1474699 512596 505290 644556 919421 343230 374387 952287 467818 711043 327424 60174 469091 188372 612504 210139 330752 140148 203196 952513 354832 667122 262725 1117751 436517 713656 517302 470860 118855 705246 272386 600869 86507 223239 346320 416016 334991 155759 320474 288938 626502 90381 145605 566672 186610 173488 1566128 193562 162495 1089891 147698 122142 449733 821117 360600 686055 396536 233589 359695 591028 101747 604478 436673 940578 97602 85567 ELAIDIC ACID (M+H)+ 13382 34298 30793 12154 28567 35611 29782 27403 28264 29706 28883 24137 11152 4296 5952 4873 32157 13484 8671 15896 37825 29896 18993 9961 3110 38464 22230 28646 17454 37600 28086 36099 23468 10392 8072 18393 10216 33470 31590 33326 24432 13146 26449 12300 29326 24508 33680 29716 27260 2480 6399 12433 5672 6918 24635 22181 16056 8677 3862 5730 6468 26930 27671 9429 7691 8312 13174 4269 2670 8255 6386 20029 15868 7044 8921 11564 15156 34025 30882 31029 22565 43624 25902 12158 19358 26045 20740 21007 10670 4273 15812 14736 15136 10847 43978 36931 39170 22858 38602 20647 33681 28374 6396 4456 27131 18062 22085 19313 18092 24022 28949 25962 7926 7413 23771 18755 5405 4608 34138 25082 34308 31280 9353 10923 9903 7219 18563 13935 32066 3417 6481 12982 33156 6356 20658 4231 9504 11067 10623 27003 33282 30279 20380 33279 35666 15844 7011 17713 32189 28108 25721 19961 12272 6577 4106 26640 14272 21145 19714 16811 17205 17922 13078 37837 30385 25192 25855 8820 10325 35340 32717 10097 8160 16562 11606 30037 13523 9988 11842 36442 15864 31936 34981 32904 21735 13497 32937 21027 18242 22378 12701 20169 17133 32797 25228 7994 5285 3908 3593 2997 26958 15764 28240 20955 GLUCOSE (M+NA)+ 2794 150012 25610 10636 17250 10947 56670 5453 1635 2695 46847 4370 7497 16653 6417 20727 7052 30444 8044 6771 81600 2494 14096 17201 17946 38774 12256 9785 3913 5085 12357 18334 13158 6238 14896 13879 9120 11023 20628 12344 79267 13302 22342 23203 12063 17668 2686 2651 4010 9447 13534 5440 2056 12306 9514 47686 20171 14364 11991 1828 2721 7455 6402 9512 6375 7819 12238 15293 9629 32515 6060 13231 11512 14709 11875 10624 2189 5177 26868 27554 20206 31621 13219 6777 12945 15802 12466 5131 2453 6497 8199 14578 18215 16121 14973 66752 5696 4340 25511 40558 9996 5528 18719 19299 17472 6104 14220 10662 7793 3747 12416 37533 18005 19038 16483 24714 6456 4038 5151 10764 7865 24624 12899 3513 2604 17488 9978 23609 26179 9536 4100 2191 13344 11759 8119 2624 2191 17622 9795 3142 36804 2874 10416 11687 9063 9569 45939 33190 17876 21650 13204 10209 12769 18400 12912 27042 8748 5033 916 9711 11080 37248 43784 10144 12775 3737 11875 18165 12948 3579 5562 11849 15768 19895 6497 7574 9145 3081 9370 10463 12593 20073 19870 46405 32736 30574 11844 31592 34640 3787 27396 6288 1844 15334 11000 8852 8769 16124 15195 36349 8682 279865 7854 29772 29819 8941 6433 17029 3828 33755 22126 17328 25836 GLUTARYLCARNITINE (*) (M+H)+ 395932 786269 346253 1020 412398 448802 577481 457898 255576 438541 941384 410259 697275 493051 458759 263107 1084253 363878 295137 284170 740008 431295 624388 863582 256399 733993 260204 362502 66634 564676 414892 194570 507134 104718 452775 106618 518092 663598 392973 282662 63169 623470 386202 383518 376948 380338 186158 111490 793012 651093 567549 398410 531916 408470 111704 117675 283545 547258 553508 654257 550549 451414 521299 569094 94280 73189 350545 270912 331812 39656 369962 436921 459685 777938 359088 381912 45733 432613 944153 855695 446360 411779 469601 402148 404189 463561 530937 360664 412911 534210 446615 521413 147711 629797 396384 335298 326012 502748 172983 221369 677393 794315 128317 368561 94805 91613 637585 396843 324053 260219 456024 290899 207857 381858 451986 526121 454790 213994 54248 547232 664018 43284 43892 321959 450851 220898 560550 265004 328245 548147 633415 495352 198160 448599 361979 354751 339783 537144 666620 250307 458686 856308 766522 431392 165204 457345 638757 429133 361636 410689 73926 402557 400835 618583 179068 342374 294697 1179812 302205 594851 651629 466783 544529 402557 354310 410771 281636 512405 481812 550162 424489 608082 506656 545071 243106 413873 424856 736023 614578 514216 160332 595684 439660 43773 402966 324356 325167 353225 386851 838608 891626 799671 549880 413029 379797 892090 298999 771893 738854 48114 326578 213906 1212141 428208 530000 416956 473624 579910 148153 156119 115297 491354 469429 615780 662867 GLYCEROL MYRISTATE (M+H)+[-H2O] 2009 5721 3706 2503 3750 2252 2216 5668 1981 1071 1196 1253 3635 6878 4267 4978 3157 1442 2842 1933 2486 3854 6311 3061 2198 4523 3088 1368 1937 1627 875 1960 1800 7387 9362 5791 9512 2328 4556 1643 4280 6076 2304 992 1420 3343 2789 5059 4110 3129 2091 2880 3559 1581 2053 2048 3457 7163 2122 3874 3222 2835 2303 1960 5724 6018 1872 1393 1731 4554 1439 8342 5615 6016 1901 2184 2384 1516 1956 2614 1657 2424 3550 1459 2283 8860 1902 2364 4116 1415 2172 6780 2782 2238 1957 2191 3954 2334 2250 2932 2712 4125 3243 3616 4487 1841 455 2615 2024 2041 1741 2172 5295 1482 4464 2136 1995 2543 3130 3567 1579 2224 2400 1824 2591 2439 1675 2159 5553 3328 7562 2814 1913 2531 1838 5525 3240 2664 1417 3417 1702 3376 1502 4299 1558 1618 GLYCEROL MYRISTATE (M+NA)+ 10421 10514 9180 6724 11369 6616 9952 6618 9900 8349 9825 8392 9604 10144 8619 14655 18099 14117 11516 10520 12165 7360 7984 15311 19129 8367 7590 10576 9118 11574 10132 12427 13771 7528 9648 15488 12130 13948 11524 8153 3763 8907 12075 11845 16167 12579 11516 15191 12900 14209 9832 8152 15998 11218 5545 10708 4704 8187 8122 10586 9575 13203 11853 9403 12872 16533 11771 13049 9905 13677 7087 10470 8749 11223 9319 14366 11151 10514 8023 12278 13885 10729 12602 5487 10886 9726 14323 10373 14594 9221 7778 7635 9740 14840 11294 7984 14380 13593 12905 9246 9520 10393 12556 6713 10186 11342 11690 6521 7317 6124 8930 11148 10182 6306 6039 12295 13310 7157 6421 12125 9317 22160 15070 7949 10235 13937 8797 12710 10086 24654 26580 23586 14942 20534 11254 7399 9298 8197 11272 17551 15849 19720 18008 19212 14279 7560 6358 13189 1772 15010 12290 10823 9872 7794 12235 8161 10417 17667 6618 9868 6182 7387 12081 7463 12605 15341 9543 11355 12733 14798 10493 12767 13392 11953 6790 13563 4745 11495 10282 9182 15401 16550 16061 23564 14671 10529 13418 11804 16113 6179 8193 10312 5234 6295 11588 14305 14188 11904 8163 7820 3219 12333 11580 12693 6715 15303 12466 8566 12084 10355 12048 GLYCOCHOLIC ACID (M+H)+ 32374 6389 17372 15017 7943 3296 5111 3364 14893 16517 24682 41000 22220 8075 28699 9434 16529 10097 25731 47139 4531 29852 12822 15433 5887 7160 28410 37011 30022 63688 68374 12083 10504 23780 7758 2952 6199 5974 6331 22979 34455 3487 53546 52926 2027 2095 7183 8414 34446 25996 65550 35880 25687 24222 4110 38311 6855 2927 186979 83891 64901 15815 3241 3306 32474 27995 47062 130039 23703 27204 36511 25037 27437 10794 11886 10091 19098 16409 14874 12060 4958 3511 7311 2171 19164 22057 18264 4666 55338 7013 30631 17278 15270 13922 14695 13134 15391 6923 27424 12350 71330 46749 2701 5169 3103 2686 13081 13054 7313 17989 3837 8318 7839 8160 25344 26701 17515 3897 2170 12931 12731 12617 12370 8484 41583 30304 6069 33158 28120 9994 10345 15016 13283 15246 39319 1973 40159 45812 5102 4358 11395 12031 8937 7986 44738 45271 16344 46391 70208 33796 12395 26667 30515 376695 361791 23760 10823 11872 10857 25688 13460 7610 28060 17890 13148 7296 4455 5408 31964 26433 1195 4754 34731 22387 8295 49777 59677 63084 53363 35932 858 502 1959 10345 34450 18407 45675 46702 80246 3285 12706 88219 6204 4498 2806 10305 12545 43222 44907 11968 GLYCOCHOLIC ACID (M+H)+[-H2O] 17909 8398 7561 4085 1676 2147 9423 9806 13477 20970 13435 2689 17622 5568 15970 23170 2769 14183 6769 8438 2966 1841 15355 6466 20957 12135 34247 28115 37218 13619 4689 3080 2999 8170 18301 25646 23958 17999 13344 26103 14403 11863 13268 22343 4189 11867 93434 36671 28191 8377 3987 4435 15570 11280 22992 58147 12995 11649 17642 11166 4450 4260 8809 9857 5651 5355 3568 2249 11619 9997 7709 5933 2734 31036 16365 9707 7760 5632 6661 5726 5763 3890 12110 7295 30299 18747 3605 5682 6113 3976 8630 1977 3759 4002 14574 12161 7054 13383 5734 6030 6817 5396 22845 13579 17083 13362 5316 5246 7938 7244 8602 18324 2030 16996 20599 2675 2431 8039 4914 4147 20130 21190 9835 23211 36714 18946 5926 15913 18462 178304 172094 11571 6173 7008 5685 10556 4192 4556 14870 8823 4826 2787 14130 10162 15260 11899 30160 25294 26734 21938 17126 1770 2713 834 5411 17396 9510 18826 20961 40130 8069 43825 3124 7400 19014 19527 8100 GLYCOCHOLIC ACID (M+NA)+ 68457 12939 27860 28327 16029 4845 9304 5464 24135 24804 37132 73685 40342 13203 55544 13380 22116 17377 42499 84979 7453 49848 19524 25902 9814 33866 10722 51489 32159 95373 90943 18065 17567 42261 12777 8160 10707 10320 65886 54320 8767 90368 88085 10288 8919 43099 29166 92974 51027 43244 40366 9729 70525 11930 5142 184141 80421 125256 23627 5708 5606 60194 41271 70671 264100 28870 34807 52231 28795 39713 12140 15481 12862 29840 29553 27409 19680 13154 9833 11192 5134 54278 30886 21674 15160 126364 13618 65986 28685 29593 17101 17680 18639 23924 11362 29569 16648 112335 66562 3579 9761 17810 20029 11489 28955 6055 12071 10754 12752 45610 47215 24442 19099 8329 17900 22550 24112 16664 14903 50580 34219 17178 12505 56101 46596 19102 16778 24905 23097 24221 64681 64638 77578 10518 9149 14459 14946 16762 15121 73506 75949 29933 95642 107015 42942 16351 32619 35848 875276 844448 37591 18740 19808 16969 67352 37986 11935 51952 29748 18060 11152 13394 12577 44579 34826 7853 56635 32004 11975 126603 102465 101948 92919 62010 1105 4776 16961 60980 30341 73398 72391 198846 4860 15402 220562 11608 12553 13867 80246 85827 14892 9768 HEXANOYLCARNITINE (*) M+ 95598 108509 246107 235187 167658 107499 207175 163917 52949 40668 61756 56724 54471 92698 102681 122082 155754 153394 43707 41835 60345 6509 134180 142154 99079 30063 97676 44050 84223 134265 46050 85475 142433 52868 399885 61904 139153 237010 150979 344623 18585 46605 43668 33590 111140 89548 56748 31657 72712 79575 36036 15403 130454 192221 126366 117128 99079 219886 37565 99198 59688 73829 7487 196153 106392 188083 562031 278466 78875 51791 126073 28254 81463 136044 80146 80933 52891 109223 44281 320589 157149 929022 50956 112858 62853 24373 25316 68954 145245 133067 247078 10753 134338 218329 171829 117203 37844 67070 44619 65405 68757 166673 496523 393770 16420 202555 84434 90715 266318 334100 57062 119694 217831 42919 106093 32746 155890 87319 152271 57662 114267 120744 104051 109486 125380 189392 160193 90591 142588 189813 148295 199989 74708 116347 65453 220080 37780 126737 180008 100209 177575 138573 200907 928205 91687 85735 265162 115938 210100 309784 38494 341925 236563 166784 121090 223804 121895 27736 58789 55135 81608 124951 129381 72905 HIPPURIC ACID (M+H)+ 274559 17356 259093 269635 241652 100375 650996 860677 95385 121380 104313 965019 587709 182400 535359 561500 30708 1042279 428209 473743 278381 299127 352586 496602 572288 557481 589602 24607 284381 282572 1202059 993095 694406 280076 198492 248921 105420 113162 156912 228233 182454 239925 195360 231415 620055 627103 1088235 1464560 779726 563463 741788 485063 156963 135529 326882 113357 97024 171724 114009 90637 459474 550261 186024 121580 592819 650744 16638 74058 106221 96062 1136213 1020437 61291 64188 247071 197099 203984 255510 31172 183821 387187 128095 84685 209130 377216 925070 51518 1068560 1146210 87965 632512 570302 293450 276479 275440 323463 98579 393569 421155 350818 197677 863938 898004 563531 825886 236373 218988 832284 688968 637691 605334 63137 29943 133446 107741 44363 47097 59945 113067 127733 103254 318000 415794 398173 4617 10362 61891 67325 62738 66992 114110 125261 48618 67078 233786 228529 139795 161104 54151 200608 260943 169348 179062 85574 73000 547641 488895 275683 1054937 686584 360513 129165 602798 665651 47463 31686 639267 799844 320351 810348 791088 48697 37773 123430 54500 49804 877590 860594 174694 151745 263726 276065 44728 68840 93124 2197812 2441204 376771 369597 HIPPURIC ACID (M+NA)+ 1017928 203546 873164 934800 827951 1123919 2164945 2778923 1026902 359072 316644 315552 3979778 2366376 682260 1850480 1829437 4678855 1426592 1597807 1155052 956492 1130475 2101936 2407054 2103579 2075015 2168639 2315403 965900 947496 4030475 3275283 2953792 1188622 1651028 2178839 355078 392543 613715 871742 518362 764854 692401 820009 2640718 2793263 3889040 5511173 2772230 1946670 3358895 2149658 581962 497025 1265667 593109 497526 632462 417049 1718807 2040448 1656496 1246597 2649515 3140587 1188621 1294779 5444101 4447659 223985 1096183 799472 663789 837017 755732 782533 1618582 472694 793324 1615919 1613615 4212416 710289 842625 4990077 5353022 318939 2262312 2050818 639825 584660 1085219 1239506 1189784 1262999 348568 1451518 1589312 1357680 695061 3648833 4006572 2296956 3373287 911532 930363 3038896 2589101 436801 2406970 2313376 1013861 859317 443352 363397 919464 757722 167528 215984 414124 462803 370826 1318580 1331120 1285647 263598 303477 227100 247846 402238 460857 861705 852447 545552 582199 873921 1150180 898630 906446 613891 668680 307791 265444 2044165 1840394 898122 897738 4728044 2929217 1429995 626562 542754 2094240 2364682 2296637 2841660 1409344 1167440 443984 2838594 2821305 277949 247913 1158929 192276 4011599 4221152 645808 521147 845323 882680 373645 303903 8069261 9131444 1445320 1385478 IBUPROFEN (M+NA)+ 18784 4871 5502 1307 2519 30391 29667 11597 13064 9068 62943 61338 141530 2261 1935 1418 9102 4366 1874 1770 83658 66069 40820 39564 2297 185538 177616 15060 587367 505398 19973 17274 5073 2953 2545 6826 2630 1552 5880 6127 1039 15421 1334 3966 1119 3922 1599 4914 5271 480 5847 6818 3355 9466 1757 718 7978 2143 148808 6904 5720 10310 9224 2005 1599 3067 2350 1360 8809 1425 7978 8742 6467 6921 778 579 8103 7853 973 3566 3610 11796 5353 6749 1870 2922 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 17387 6481 8876 1113 66287 63272 638544 4790 60730 54179 12737 13116 325641 382441 22188 729443 713194 6155 2395 16593 1375 2551 2686 641461 3391 2452 3372 11710 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 242931 40724 5233177 4075278 63199 31873 2382 109562 102947 34753 35320 24209 1688 1600997 1430094 11664398 10565 9077 5655 9166 10611 26424 26613 28730 19117 1614 9359 5608 6477 14398 4619941 4002681 203266 199681 8920 11552 22811150 25443058 14741 13920 253339 51723 43706 16368563 15683091 4388 3152 184567 182638 34328 34586 9601 5178 8387 5036 18459 3498 13856 14870 11220 5512 1678 779 202559 1465 4210 7636 24646 6175 2142 2356 10019 37097 35223 17546 18681 23903 28503 2786 5039 6130 5477 4433 6007 25832 11659160 22077 21317 17757 24113 15194 12969 35493 31740 6553 19378 9640 28553 11201 4049 5845 5049 20767 17749 26046 30429 2866 10244 24792 1694 23223 25312 15401 6138 4872 26953 23987 1618 92011 98247 4710 794 3272 48543 2966 161907 9414 10051 26906 31162 23962 24200 INDOLE-3-ACETALDEHYDE (M+H)+ 42507 101206 89635 110238 176034 40085 160556 161835 117262 102758 104683 156580 1459 72074 117803 53212 59099 231130 156389 181818 253703 328385 475863 52258 21714 287330 112423 38537 33028 157658 132435 3926 51566 64408 345736 421952 53799 44269 152672 159323 15355 165810 287012 112928 122932 271710 213821 56163 64181 26047 27363 105492 174035 180797 223042 147423 154259 104468 61910 42804 74595 41479 36314 36898 88821 394370 493537 111197 194415 112928 217560 250015 179087 202677 20165 114125 156983 198898 232924 84716 117448 121195 53184 64207 26794 53690 198165 78602 122597 173860 158666 186365 212472 75819 297013 171718 181254 193915 21021 23093 389703 140744 54121 185119 160550 188288 149032 107855 175904 128643 109621 175049 147777 7400 212294 111851 1018 8797 7561 43556 36065 236970 422024 41687 46807 140352 255637 112080 126238 102317 110701 41823 42045 3481 79633 92359 16031 20894 171654 163650 125406 161298 56594 171196 205465 143145 64939 85739 63213 57743 278896 119915 2021 3648 261187 30892 105178 254304 295751 35614 17714 186144 170219 147857 140176 83176 129185 36240 260795 152839 109315 112318 164003 277851 249239 222765 103869 INDOLE-3-ACETIC ACID (M+H)+ 123748 197828 87265 128789 117739 77247 156182 198458 252087 183075 232260 25350 23392 237275 182499 303064 273036 144003 142662 126851 196317 165626 180209 51810 301129 170785 201933 73166 87242 159197 158538 287648 283294 124479 125129 158187 135296 149887 442915 205885 255767 107026 112084 178253 298922 277348 357126 208672 216550 65538 65778 187527 186755 423824 397184 194365 213180 125548 101201 172142 151130 218618 193191 194452 172122 153871 105902 100962 99464 185069 185202 189220 180209 148571 151955 231872 227101 273992 202158 285280 278262 146215 121857 90792 76285 155384 173582 227124 268315 414949 157975 54333 62956 130937 77437 118143 299909 510925 162774 128827 71818 80703 114083 143312 69327 78896 120692 110780 263897 263275 132451 102789 183764 173184 84170 87477 210670 218926 110296 58478 79004 91005 297705 180578 114596 104905 295382 232528 374455 130356 127380 310697 253072 193454 191742 235180 257653 241100 250212 123156 161427 567341 127909 130469 274590 145883 147363 397736 396396 88904 86494 215326 222394 80168 85135 1858420 2213960 243566 243377 179840 169535 126430 127453 198010 225672 169579 166813 191686 173862 117017 97156 281685 276905 115301 129628 193794 76963 125667 75964 173748 156194 135777 154481 238003 249568 228733 227925 162967 169999 290305 378141 323408 373912 167620 172507 81934 73148 201415 559808 583797 523991 173547 189019 219445 60553 85033 92663 255443 135194 236405 235311 183411 202364 159387 166457 451881 420563 INDOLE-3-ACETIC ACID (M+NA)+ 151226 249949 114811 156371 152466 81423 199188 221301 293310 235211 285784 45311 42548 296843 227218 407748 349415 177231 177292 145871 254159 203246 226983 67997 352320 214994 239693 91005 107947 195473 201289 330526 350479 166590 158973 210527 179413 216237 522590 271924 303350 136789 143368 252475 366100 307976 437625 245644 261329 87387 84818 220900 231314 520836 477536 235572 251976 159379 138319 198861 188386 276532 244839 245516 227375 59148 123895 128524 127606 223879 175415 225559 222553 179835 189675 284562 273105 325979 248279 341770 335075 192940 165615 106245 91414 192587 217544 283880 326187 515825 200150 69043 78109 160954 106029 170160 368733 630517 192745 169331 90239 99337 134671 170468 80773 56457 150634 147534 311458 319078 114779 120738 220900 226763 95766 111281 265537 274657 134931 74116 103856 111256 413954 229629 152530 128454 331966 275845 438611 172061 164925 382968 312962 247110 236412 295337 297792 306542 308808 144729 204821 723894 107969 163808 336288 187347 187571 480168 464010 115349 115345 254800 286307 96237 107586 3019817 3902349 303378 296764 251732 208582 150784 164062 232383 262206 215537 208984 226731 231789 148451 130360 372513 385477 133822 170364 255263 92870 152521 99628 207068 190842 163679 192552 288393 298973 259151 250484 207395 212748 390499 461392 364710 399310 205326 217327 107054 100254 245044 781762 621113 601168 208393 227602 277029 75164 113447 109254 328676 166842 291795 303686 216327 250950 209433 205675 569886 505858 ISO-BUTYRYLCARNITINE (*) (M+H)+ 412058 542818 1235054 1473279 1607712 445944 777983 921694 1498632 775027 1132207 1046611 1180505 605119 1446770 436045 819250 879794 279615 383264 1664816 1588135 183419 547931 341751 511880 506507 252539 946086 1008670 1739124 1108955 781746 526112 2363365 2362538 382029 1225643 302496 528005 692032 638587 339777 464308 3760452 1037377 640411 503795 550911 582332 859551 1158349 560115 717498 774828 725018 510666 609157 478956 406003 894223 774868 757987 534615 461478 442609 774918 934017 436681 290499 1478924 1256762 1037698 979456 830637 1507095 978566 1131316 2816766 2604496 710081 734856 117401 429535 597779 673118 1313426 943211 1377272 350198 237963 159307 502009 472233 725709 908906 967344 45675 111989 951221 876156 1806440 738610 437160 474747 506764 492737 1397035 1608756 403867 784164 345604 786181 835222 687393 1597831 1888058 806756 58218 669596 619586 1417607 708694 826858 1319727 651680 818766 936654 648996 442065 923506 1891929 1000510 1010532 1885060 2010194 786181 1202252 1215311 1119293 2500332 1230369 202555 608072 1121799 752144 414685 412526 712233 924959 160201 195381 620176 736456 505540 525024 1366685 1493135 1498508 2057821 631049 731816 555750 426398 1135985 1417653 565911 415088 1136648 705046 3222311 3249742 1271945 842398 298336 411946 438832 788198 1187425 1710029 1099349 887039 1203525 1192823 891764 2038028 535799 459028 740538 1015463 1140381 760375 1301441 1657565 697619 701315 1626489 2844626 1106672 866635 439208 1230654 2980129 1002343 696536 1022181 1387488 476247 1412782 1494193 962915 1306932 615789 644476 427611 484483 ISOLEUCINE (M+H)+ 23960019 22096493 20622833 21912483 21318494 18091812 22543523 23105505 24857253 24621826 21218365 23239479 22977828 25802259 21430482 26662573 21048157 19279315 19889441 22594913 21090271 23058727 23997502 18525047 22139697 15833132 16016392 23329289 25924091 21108964 20538839 23124013 23990821 21760110 21591159 27761693 26126065 24943940 24469646 21133663 20486006 20863224 20697806 25749190 21347876 18413267 23179635 26311248 27440744 22235628 20927616 22606030 22690195 22675363 21994023 21103385 18878860 25755101 21875128 19756206 24084310 25386107 23847450 23402306 21401638 25643387 23046351 17498957 17839695 22553453 22386027 23430732 21130531 22689120 23243529 21725166 20457464 21628885 22238884 28654908 10468229 21583923 19418881 22357913 20350297 21395930 22184061 22462702 22791473 24988169 25395688 23202237 24143924 22181902 20250732 27821673 23502002 22102109 21214347 24585948 16384635 17073965 25050400 26213879 19882474 22126694 22349517 22480797 23705023 22284246 22191356 20795396 21260664 21730960 21578784 21333874 24613280 24959995 23437556 16727643 21912226 22305659 27432326 19665760 21271800 20188880 21960372 19392863 20879996 19668292 19096682 24750173 21859293 25050139 24418019 22450012 22355263 23056130 22307463 24017730 27373324 19695395 26014139 24400346 24333779 22545698 23370765 23040283 24635657 21885381 21772330 21481597 23433030 22596251 22668836 21821712 24794654 21079766 20650490 29164772 20707600 23798500 24533442 23702092 24834194 10324208 22367887 20446158 20676051 22728588 21317866 26488093 24830810 21432334 22442466 21522640 20226648 22571376 24164141 25636683 24480918 21404907 21503295 23593281 23944633 24373167 23041879 20442229 21363780 23797704 20814286 21930162 22524158 22888281 22790212 21191392 21113966 24742204 21157218 25839426 25870912 23898206 21348609 20807542 21170567 22066170 21720673 24184941 24202027 24265937 23445559 22895421 21656927 24981814 27121700 23481374 23393069 ISOLEUCINE (M+NA)+ 522218 392119 550913 576224 526567 379410 538400 612705 582759 831941 496069 707951 707629 513377 347934 507423 641084 344327 372037 633004 637075 601593 609678 127349 414838 387426 406050 769073 653347 405081 410336 371993 670128 601681 602621 535184 490360 595803 544125 616882 572188 526531 464191 550742 667078 78369 798708 624196 668014 541509 569720 520741 561071 509549 502957 402393 318235 617821 490496 414561 584312 560567 530187 532859 500202 599804 445086 359915 360132 454960 370477 425699 437852 542255 522651 455359 395442 562445 400230 635598 581179 450289 403352 668440 613618 634332 610719 679147 674998 512917 249470 761261 759562 674716 580829 607059 457648 403994 464044 583359 680506 619441 561071 627651 626517 390897 677561 642411 374423 421291 511129 519280 613867 588008 498934 650195 561575 619790 467487 156895 523210 415634 566713 350419 526547 498049 610004 497401 566906 403282 395758 598709 183299 575205 597938 505542 526640 466690 491012 541066 665979 614941 561023 726290 420486 512050 540526 445753 536704 309913 515567 654666 716976 669350 649954 576149 680522 445858 453071 750166 689080 742550 746655 565162 508842 503002 470055 455467 432697 592491 513277 620839 587484 447892 482391 717939 609927 487855 541168 612016 591328 653072 689054 411671 395170 639613 578031 504805 547972 485316 397799 389435 424310 690509 743734 601461 568802 687807 606448 720117 684264 686780 617904 646712 536171 726921 678427 599668 591132 554169 543390 495168 490351 626777 729841 605389 577575 ISOVALERYLCARNITINE (*) (M+H)+ 187705 138075 138832 667662 703760 310471 241763 700624 802008 836339 145367 400979 364290 908259 504553 956762 151998 591734 427095 190062 213848 659743 584201 163380 755754 241408 258951 306254 150275 1439813 1263596 277268 205487 184027 142807 1103520 617517 440345 1109701 181203 234865 389282 322973 285420 152226 864414 387166 456592 381333 201748 260929 793283 816673 629834 607349 448009 264403 435325 565224 118154 175905 351211 390463 794686 1015815 743607 479726 221798 233309 499041 251982 1089438 755958 658250 731568 925878 985495 1284908 522136 1879503 1969955 903928 333716 81114 136648 241377 261980 856462 592189 1448377 462591 156896 96023 246599 149842 1368432 553515 548677 421981 559664 160675 133143 598811 340814 227151 195181 258954 229398 219825 283241 205276 238133 80458 136840 279430 264793 518800 731126 1511152 124417 481473 350543 921497 458633 1236411 931579 337980 287217 595850 321159 344163 829183 1154823 770083 837424 616417 622718 467249 458858 916379 786252 520686 1342683 177392 703099 601178 498006 286577 385386 281696 308220 223084 187421 417781 420783 838109 820832 849615 377827 1204601 203176 341850 391071 227291 225300 1083382 946742 586324 523359 801919 431771 1368791 1061430 805967 742735 170176 171929 404807 298998 1165558 1312207 185033 155416 989354 841903 804063 682024 302316 325852 397058 1088186 536243 420805 302934 821319 372847 392386 808555 952718 582694 555570 341779 753911 251892 209246 355997 377256 1017929 339041 641045 840584 715375 831366 469061 578401 469261 447747 KYNURENIC ACID (M+H)+ 34532 19758 17528 56787 75430 34330 32488 38800 53497 48032 76581 74377 38056 40284 10795 9618 16276 14692 48303 39030 20825 24893 22612 22638 24711 46569 39258 36555 37412 38382 26917 22495 40712 34561 76561 23482 23897 36736 37292 33137 32573 21694 23143 26110 13713 56043 48331 55083 59445 33161 23969 30258 22540 38818 44249 28603 28726 27648 37032 28142 27273 51143 53662 38970 36241 187266 232490 48237 48664 25522 22609 37270 39183 33172 26781 32949 32430 57172 43791 43480 121038 124810 18744 18137 45110 45581 48888 50966 52999 41719 42747 57593 56575 KYNURENINE (M+H)+ 397455 409809 690294 314635 322052 503659 567563 483424 565821 576984 593795 563797 549867 548016 1141925 681914 301875 337373 345076 192727 307011 500034 563428 217444 457567 544449 636036 339073 333786 649049 685883 238126 252937 489015 534388 483789 440135 483200 472795 210790 241348 268644 296312 383106 318695 277224 295627 261235 285068 430515 432686 422149 405953 494264 486095 424933 372521 313478 271282 387493 415063 455885 431566 393014 406106 319348 243709 196611 200957 438787 358086 422624 400512 396301 416867 419093 348185 447460 362116 481806 481941 372571 329491 392653 377427 447726 493950 632036 645596 483817 378040 227699 263873 472513 368456 340458 359426 287945 280881 286845 185594 196308 465962 503234 271008 244607 462444 488280 855176 874015 526294 433859 421551 461605 813258 344944 681391 692755 309900 195708 556530 513934 679287 1078194 350130 308068 413166 340995 745369 327926 317208 328117 290965 585194 568712 486828 562261 865201 892197 395111 404045 206088 435535 207024 445067 408283 455600 293107 299279 431511 447490 1172766 1362813 376527 416301 509583 720615 818394 767746 397123 454683 378836 412690 273928 321906 369779 369164 302504 304835 357424 346857 318937 307319 464464 546428 278303 336522 380997 816230 414056 398049 459492 549483 521694 543696 709303 649246 1265116 1225136 372834 243006 439574 501897 916332 916563 280737 298478 661773 222545 444229 412899 499391 483200 536806 499008 274704 287512 573868 286077 368046 423720 432218 467766 369400 388148 384210 415792 KYNURENINE (M+NA)+ 72393 29582 139229 58849 62844 102096 51818 57462 98204 48339 34445 39931 99002 196977 95847 46973 46731 50038 62061 85018 93478 34495 124706 92155 110065 85667 50868 126511 138593 29753 27897 74490 80163 51312 45159 69862 141549 28959 38260 53805 54682 62130 50522 39889 50529 56746 97819 99565 71718 67851 86163 82135 119189 46652 70188 65720 27486 68051 80626 74749 70851 66877 96683 50597 41368 46181 166952 91202 100285 88251 65149 58703 87008 64637 100965 53489 70148 62738 65361 59438 67258 64454 66258 66346 145623 109587 143572 60408 41265 38771 64373 45458 45367 94643 47610 71616 57698 30996 11770 91320 65524 49474 45835 64216 69816 57890 52250 83668 83274 70164 60742 114062 49967 46571 51776 53247 33963 138068 68709 93323 170509 98518 61179 67261 51828 104167 66548 63761 55369 51921 95615 100747 72445 82555 73109 76053 70637 41222 83992 31807 129115 60378 64536 25651 27230 79044 88237 199601 202934 61007 59953 102383 123066 167757 157650 66219 81081 54574 56850 22538 48003 59466 58060 55885 58420 69006 69539 85494 82300 94887 94222 54590 39424 72149 108329 61481 69370 73597 90499 15382 15123 195095 143388 204470 201775 76064 37553 9145 11729 120250 129369 48490 53810 106711 42349 77844 77810 110536 74209 89225 39833 46630 102718 60825 57778 71383 68386 71827 67137 76689 54679 62115 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 998702 1044784 1268564 1190041 1068363 1012323 1108592 1241427 1117304 1172767 1226017 1310869 1328289 966431 1006433 1070813 1271291 919080 1025184 1141747 1098393 1032960 1039093 637019 963185 1221182 1202219 1296069 1249075 1031805 1068724 1076927 1175587 1130385 1304434 1020943 1017292 1094073 884311 1164671 1098896 1233580 1213190 1190414 1126465 1147999 1093312 1038819 1082787 1259164 1179001 1069994 1125109 1135442 1143411 1050946 1185604 1046897 995005 945218 1090534 1046914 992731 1026651 1124934 1144341 1284195 1181454 1109737 1045420 1008801 1109498 968701 1080264 1144960 1130452 1000204 1054510 1082790 904298 951198 1010970 954766 1087947 1132294 1080637 1137915 1206159 1145584 942212 1148454 1028205 1110749 1125371 1539630 1027109 1024026 1177923 936107 1109387 1206150 1207180 1114023 1097821 1064675 1448143 1061672 1095484 954265 1003467 1024811 1137363 1164216 1156228 1076699 1109955 1068378 1050192 988727 546810 1220159 1246458 1111199 1077555 1179841 1095657 1142039 1127510 1063645 1105541 1089810 989123 973161 1050660 1043637 1134267 1039416 1021281 1115013 960021 970779 1106570 999585 1199159 945571 1017152 1041157 1070876 1045549 1118143 1140639 1113037 1211254 1122491 1162497 1017873 1099924 1096272 1094417 1009188 1033992 1066883 1115342 1159116 1147331 1067193 1075085 977411 1011305 1090567 1010647 1033607 1093373 1094351 1112479 1189978 1063361 934101 1101455 1048849 1004209 1129192 1121522 1113993 1096999 1158334 1079909 1142825 1120202 1091196 1068243 1209520 1099924 1117817 1077787 1115275 1069969 1173244 1216568 1068562 1088056 1161022 1033917 1180449 2674382 1318629 1323442 2849284 2644856 976339 1021229 989924 1075250 1065309 1042346 1003895 1015847 LAUROYLCARNITINE (M+H)+ 13480 30047 345803 38906 26040 29820 41178 18677 26747 8257 29108 15022 19495 42159 23671 31214 9286 16516 13178 40354 23055 32742 30713 11430 22692 12964 14397 7818 7799 5961 17865 16147 48747 40308 16746 23367 27735 11244 15667 18874 13715 17843 17780 9204 8281 16769 6517 3541 2950 50660 42484 52306 49316 5917 2579 39461 24698 27446 13575 32581 33070 64427 30309 51947 42469 3276 3767 15353 10710 106198 149956 24304 23082 93093 99580 18353 23086 27359 18748 24403 15865 9685 10151 14476 42329 34588 14318 15763 79279 61881 17743 14570 18397 10738 40366 80219 4871 5518 14913 16527 37271 24889 6981 52918 53634 33939 33121 21173 21433 45775 44590 33721 35202 19975 25688 29920 30157 29660 21387 26230 19485 15192 10669 43684 184388 163314 7455 6774 21520 85575 80417 6994 7616 10090 41723 15965 13677 31065 21662 25203 21355 8749 11589 40827 38858 27249 23309 15123 6611 212653 207209 14475 3667 45777 26771 12393 11847 44905 43456 43588 40353 29988 21524 17454 21450 39367 32578 20350 28487 25997 47334 190236 162991 12297 12024 27147 29976 14692 8871 25700 21036 7559 21062 14912 14524 16724 20870 23049 21970 11629 22356 22774 19776 17906 19929 33856 21237 20246 20305 38566 10388 22682 25065 21170 24742 28227 26809 23828 25020 LUMICHROME (M+NA)+ 8093 10104 786 1958 5365 17056 6703 3727 2032 17736 7016 1851 11439 12414 16794 15486 9101 6168 10228 4737 6104 1071 14586 3841 888 5861 5846 11089 6403 6667 11209 4896 16710 21906 3033 6193 7154 5611 2969 8123 5688 5159 6065 1621 6028 5958 30427 7532 5959 4550 9449 9936 854 5351 19530 19433 7102 1778 8032 9877 3222 18318 2207 2042 9909 4649 8064 4257 4338 9720 18161 18424 8657 2989 5668 1226 5202 7206 2123 7432 3225 6453 3035 4468 6709 3155 7550 8465 6376 3748 21687 15156 1950 1641 5342 3529 3611 8163 4526 7290 15197 7292 5119 1782 1585 3380 9935 1578 19411 3001 7381 2089 7223 3462 3422 2355 6486 4878 9387 12254 7999 10420 33405 30095 4319 1278 1926 1652 9573 7778 38917 32594 4830 3604 4070 17649 10392 11856 5514 14070 12628 2336 7466 7066 7698 7085 1837 1995 1089 1187 5100 6134 3613 5015 8045 1621 6873 21288 1135 121378 79855 4293 2624 789 3778 3751 2070 7376 18489 27740 6929 1711 7778 5915 16842 10774 5536 12955 2863 4448 4221 9167 LYSINE (M+H)+ 3229 11740 9266 21070 22526 5614 17365 19356 3737 2672 3922 1449 2984 2907 2401 11948 10959 4359 3810 29916 26752 3089 13152 15457 2868 21076 20567 1633 1483 2310 24299 19577 3129 25153 21080 3951 2882 14805 16781 3469 4046 3537 2649 2752 3698 6789 5471 21973 16337 5192 2943 4327 2801 2468 2852 5311 2691 2880 2569 2937 2506 3079 2490 3609 4183 3650 2353 2367 2965 2799 15872 15677 3046 2218 3772 2993 3641 3811 2087 9581 8469 3464 17059 17335 3225 3089 3824 4595 12722 13669 4086 3732 3288 2605 2664 3395 13076 14018 18249 18324 14464 14667 18680 16466 4389 2648 3041 2663 16454 16930 21488 13808 25575 21083 2942 2171 4204 2929 2084 1170 2504 3200 2250 2716 13599 11627 2913 1373 3805 3123 14440 12983 20363 16769 2695 2759 19321 13597 3124 2744 2716 21146 24806 METHIONINE (M+H)+ 655814 731713 691814 1142336 611044 586933 491150 718379 672900 857884 737696 620134 690683 707040 806128 693685 1529442 611834 725468 714475 642453 658524 637811 673632 899772 891363 507789 486547 632126 667381 672577 670098 637693 724143 724693 849261 1310354 1130388 831191 1055114 863570 733166 468167 518926 579221 551359 602529 659208 758026 871643 622456 571371 821455 753876 943124 813398 748226 651848 955818 748226 683362 636641 900782 853083 757740 702067 1333731 1119079 696280 608965 1015657 903785 935785 790358 997310 920130 742493 628878 833771 823942 1478037 1162867 1101814 875459 666662 599065 588741 607481 738835 695462 1336075 592874 494621 539062 724894 795923 1521740 757974 814503 947496 797289 521411 511519 696221 804163 675004 746319 748776 769948 943229 883967 856947 610986 564890 600575 720913 706905 783686 752535 1168760 1202408 627853 606903 1379706 592439 779308 721057 554997 516807 602289 750877 709334 983939 783867 832443 871601 882776 914768 898383 786161 1115353 1437095 881504 1290544 780957 1013005 854657 946543 870621 860283 965677 893264 594769 722580 645381 684353 832057 927803 686904 643289 1575115 572455 647549 667178 909723 870992 853548 760302 871936 937748 695697 690966 1010029 930825 914350 937071 729492 656762 731229 872211 832423 763865 602821 713796 839555 809077 661441 562795 700629 723987 728601 729393 698959 653192 390889 607719 626694 686028 704190 958711 546168 594002 701425 671466 528439 483949 606075 647298 640606 735461 1292430 1264926 748226 699673 1310166 1319443 608698 676340 METHYL INDOLE-3-ACETATE (M+H)+ 6851 77799 103948 38975 56386 68803 9916 42293 18227 113773 72502 19139 20405 64057 47053 40696 37463 8658 80307 5024 20265 25325 48271 45998 7938 12647 72200 48649 47665 24450 60785 68590 67084 20848 20451 23463 52979 65448 66102 48081 70449 30201 34503 19309 41055 28665 36156 31457 17975 15016 96777 71954 91566 52002 47120 52416 18183 24526 131576 80973 71736 29620 20143 19094 17960 19124 15768 66087 138214 21657 33806 30010 29982 44882 39602 14135 11320 32790 28422 50259 55806 37950 26983 75017 78464 20085 16350 69936 42332 64929 21049 24364 80408 43694 59856 32024 31187 8832 11307 2777 34361 82543 56242 76989 28791 29049 10278 1503295 1628648 32867 71541 46994 46692 25528 25486 38876 41119 38308 20907 12450 24127 35337 32416 40438 43025 18798 18152 107310 71548 55409 125831 19881 14285 42491 74199 67596 57873 71714 55939 40845 45448 58705 32573 28393 33081 44539 34848 METHYL INDOLE-3-ACETATE (M+NA)+ 13897 150406 193249 72320 111762 139014 17773 19361 85747 34088 244768 137567 37103 39549 121321 92304 79466 76101 16025 152846 8717 1564 41365 51747 98729 93382 6418 14478 25987 146978 110263 96279 47619 115420 148619 144821 43960 46120 37961 48242 105049 122847 132297 97937 127131 9555 62552 71960 69058 37764 87806 49881 58319 52384 36984 30955 213418 145115 190369 110560 98863 101140 36770 43641 8972 15061 276734 165606 148682 61607 42557 37219 32640 40311 30617 132718 270034 41202 66992 57884 61128 92042 72225 26403 23265 67075 55173 100372 109306 74289 50366 151870 169197 37240 21362 31339 14468 128141 76763 136209 37851 61110 53475 150879 97649 119607 63942 66574 11065 12256 3652 62826 150286 4764 110075 156488 59332 62274 13032 17465 2116729 2339628 63941 137913 4518 3466 102456 93863 54965 50952 72286 81366 76268 40479 24963 47634 69836 65875 88879 86870 27601 27830 225683 144200 114723 241085 21952 12976 87220 133984 142394 116222 142339 110876 69219 73138 116269 63519 1850 2922 59644 65875 95963 68867 METHYL JASMONATE (M+H)+ 14940 11965 8908 16750 15722 55168 90472 25418 22981 14879 45723 5553 11277 14032 48723 26430 23667 5551 8674 20446 19036 26763 26591 17838 11730 19274 18614 12317 11255 14043 13807 22469 31705 62152 49049 15064 32482 22155 20926 16516 20780 19692 17946 30882 20623 17754 21743 18551 15556 MYRISTOYLCARNITINE (*) (M+H)+ 2829 6861 13523 12230 12171 4156 2186 1867 4715 4093 5190 2933 2228 6687 5183 3850 2444 13970 10780 6765 2839 4270 5107 3479 3133 18412 13599 2727 4801 3062 3447 4090 1722 3069 6801 4272 3822 3838 4644 5773 N-ACETYL-DL-SERINE (M+H)+[-H2O] 23443 28260 44739 39052 39308 19932 14574 9123 29764 15858 66425 47069 50436 49613 36777 16119 13615 24759 33966 34984 31064 39163 5457 45109 16160 36808 16602 51412 30569 42912 25579 19522 28762 40384 35921 37908 34468 25474 30112 25745 34551 51986 17077 16621 15637 23484 25325 31119 46358 22284 10262 31918 44866 36628 13979 45856 27690 39331 56724 30463 36690 42461 35080 48338 14481 39372 10659 33977 44812 14250 40463 25624 44177 64958 19630 14985 26368 44723 44381 34393 49719 46857 56108 7578 44479 34362 53898 47127 29742 20649 48187 42934 18213 37237 46074 37552 12844 13038 50116 21872 38715 41802 64242 54417 31627 24109 41181 53334 47464 12037 19451 51727 29862 56905 27140 22921 45584 42142 28281 49295 24985 33444 23189 31179 33889 48867 42140 74622 54584 36775 38564 28836 43657 46956 35994 8222 42540 37830 39267 36901 36465 24020 44426 29959 90599 52784 38119 21604 35802 25813 13829 34403 47359 38289 35291 N-ACETYL-L-PHENYLALANINE (M+NA)+ 4795 3928 4976 12032 13321 5706 6603 5578 5326 6374 7632 7211 5305 4989 6073 3257 22299 4269 4304 3770 3028 3203 4213 4049 10444 12981 8929 8960 6768 6923 4584 7103 8251 8694 5059 7524 4069 7943 6505 13105 15763 2026 9992 9767 6429 8818 6214 4653 6826 5120 7261 4371 9585 9313 2779 5544 3756 6740 6665 7371 7408 5134 6267 6217 6712 5414 7681 9779 10955 6239 5260 5930 28407 20404 4148 7465 1903 6759 6264 8578 6460 8264 4300 4876 10542 11385 8932 9578 10815 12100 11913 18990 5125 11526 12250 N-CYCLOHEXYLFORMAMIDE (M+H)+ 69749 64255 20084 62236 68128 61091 50400 57789 60411 100517 58300 84201 109591 80847 58587 36396 104089 53495 28099 60588 67031 58497 78993 64243 109529 22121 48937 29797 68809 64758 50585 46281 66011 29082 57562 57019 80108 85671 49964 48412 75238 36021 51097 69141 68753 58511 57089 28598 82238 61906 79375 52062 68393 50889 117838 62865 55958 57019 63430 52949 51782 53222 27444 47880 44339 63198 66659 65121 36588 44054 53161 72299 53730 70873 48300 71094 73922 57948 58221 65640 53351 50705 46458 61459 48625 62894 24067 64513 77018 44093 83290 48636 69059 48631 46831 59979 12124 68362 60936 106758 74295 53651 62630 51683 52301 58105 60510 22789 42987 61990 34695 50681 39633 41033 56618 39195 102344 32695 74907 79030 118341 128770 57420 109472 58579 57924 61760 73228 94067 60231 103219 64008 81907 55150 61582 50520 66028 54335 40579 24864 71802 63523 58707 41769 114685 63819 37436 44036 40857 141433 70738 69028 31497 43689 99881 55506 93819 55912 80910 27559 49616 24940 65897 46322 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 92296 87529 74565 98755 102562 20001 90757 36439 85123 101134 89603 74469 94335 89119 139433 72831 110133 157476 124191 85044 55101 157193 77591 43417 87349 71968 63607 88608 86705 115780 93662 157897 40358 81657 51365 82724 90049 93816 83447 83026 72257 81940 68543 88668 41757 83248 95089 93531 70787 111243 124930 73654 73725 124561 50895 66684 96076 32536 76331 96780 87223 108671 71267 76908 48241 115353 92873 82755 90599 116411 72191 93220 71403 163109 99210 72568 82329 86566 72286 72718 76951 96661 99245 41044 55428 68424 102038 98728 94315 51836 60933 75506 108179 78732 101689 64338 105305 111453 83442 81437 98701 83023 73429 68850 87427 67839 86259 33057 85520 99167 64187 111024 67942 103305 63827 63723 91037 101271 83203 20197 95707 92601 140269 105897 76490 85325 82044 79735 72084 86761 81700 75248 82382 96563 33532 63609 81992 99600 108176 39337 76662 55290 57101 85174 60313 142552 45318 79420 99091 84469 86679 123174 120111 77586 64979 172351 185760 82637 74915 82547 161934 87643 81992 87746 96376 140978 90123 95472 54096 95209 95492 69197 50136 139868 99496 115770 80581 87189 71275 98813 75604 45560 28009 96870 94715 56397 40498 68734 75996 154971 93122 35426 40379 83110 87948 109519 67551 55831 194533 96049 88010 101193 96286 47027 48488 139498 80864 146983 85168 109359 43756 70181 37514 82667 91268 101028 76937 N-METHYL-GLUTAMIC ACID (M+NA)+ 8696 10263 6069 6209 171516 136915 15457 22136 26836 6523 3890 4517 36859 30960 18868 21040 21535 18376 26442 29778 6797 254791 237166 24271 23729 8504 115120 136009 8510 40603 44978 24608 26718 5378 25782 26761 77675 78063 30799 27504 16776 144447 195349 9346 10547 30077 32320 21008 21319 23861 26442 6063 6963 17383 18744 11077 879078 781950 17458 5228 21493 24600 11881 9634 12368 4524 NAPROXEN (M+H)+ 811754 717389 30192813 297365 1152 3174 6262 165905 1703 1451220 1370967 26289107 4925 1545 406322 456356 2410 3850 1221759 1201486 29341 963378 991268 12973 6633 760368 790895 1693084 1666587 76170 29564454 106354 165124 32504370 71625 84799 1691 329074 349234 70204 329360 108591 97653 98864 39026 181175 18898801 638678 646013 140541 135532 2750 5701 11017 673391 1073634 176132 255605 4112 131495 32503162 8188 216934 309021 329360 7522 8195 1861 NAPROXEN (M+NA)+ 5897455 5742444 1459 7163815 10904 1151 3107 2486 4535013 4596111 2565450 1292997 1348678 8069 8273 2289 3977470 3895477 3497771 3647989 2710406 2627360 9531710 9319326 1634 2888141 1155 3305 3587965 1297 1801 2384 893819 939230 14464 342776 346347 7602034 2357128 2293131 392282 396353 4570459 5053519 8202 3400841 819 580665 599389 NICOTINAMIDE (M+H)+ 63914 97642 97524 50872 51140 55824 39531 102652 151245 64039 54323 89023 118709 144320 73128 72765 99488 68030 72468 71953 190142 74185 92243 99507 103115 78155 77886 39814 54529 103726 162676 84140 73405 178352 118158 125564 102671 111539 124802 69566 1579597 69356 70605 73344 82801 73989 72182 85803 115098 124123 127780 103535 100322 112678 87292 61398 105429 170629 184682 139252 63989 74589 111277 114720 119100 120345 152174 157835 95221 154252 182761 164248 42890 98410 96888 154599 77291 155166 168697 121538 156571 113750 198582 159797 227031 80683 104585 54153 79715 145860 103369 127701 79941 165637 65871 90938 142766 23128 84682 99710 134195 119692 105170 156136 224072 120220 54922 162722 136832 226241 151483 131832 124207 161768 213110 194824 111274 217091 87848 207243 129268 159027 232105 230077 96010 73348 150661 87122 129407 137327 199531 128036 152359 153312 102754 111539 260109 398211 120751 134667 146026 165313 72629 157440 127574 135462 80882 78083 189005 176634 173278 106565 115289 155317 81050 106355 94596 97442 131170 37002 155140 130644 125977 101232 132357 129159 62143 49225 27222 145674 218317 93959 80055 76858 90906 OCTENOYLCARNITINE (*) M+ 391627 406071 361871 711202 352149 154211 1003878 1568143 251995 142785 405341 305127 306678 470079 56455 144784 427398 456956 217968 216074 245068 14189 81943 165189 203573 36242 275369 128332 312325 312063 103533 186868 71189 245817 457401 151211 667306 1289822 137141 292571 82057 209063 612472 167867 292034 298489 489849 297951 801000 1560105 126093 33233 929607 360237 709927 973928 542489 1062188 190908 235625 229179 180342 9416 324604 318375 706831 2666205 1232092 244319 64277 138392 22852 264741 405565 235863 194785 134220 78523 174876 448467 202781 2174998 44326 204168 273054 46812 38023 225993 588300 366971 690470 15017 241011 466848 341045 485990 57598 135572 38159 497940 339324 313618 832189 728025 66233 1122693 136614 217450 566884 766890 248092 226676 277477 166965 63328 243655 290790 219627 407001 129237 186668 235127 272379 200970 620732 868471 421453 216243 397822 463002 201114 284305 94824 222065 190321 401054 312004 1378019 321871 169034 1184937 807851 143600 1352296 166421 193238 1327704 456008 671786 393756 83193 1232946 467936 255999 193467 505914 579989 98680 149314 162242 90282 160901 209456 124003 OLEAMIDE (M+H)+ 7846 8236 2961 1060 3777 47588 9048 1105 1894 11580 7718 7019 94289 3185 1704 OLEIC ACID (M+H)+ 3725 2467 1126 1768 3541 806 3064 2334 2102 1863 671 1938 1282 692 713 1048 1600 2477 2118 1906 3919 1849 2333 1531 1724 896 2122 3374 3357 1665 1980 1429 3859 531 1664 OLEIC ACID (M+NA)+ 19761 13633 1592 22908 24653 6583 14753 8713 20594 73348 25466 23048 6370 13569 8353 13708 14994 11788 8389 19403 14604 16142 9404 14602 67206 28977 7829 11865 16852 15161 17237 18222 6627 7735 8177 5870 12593 14458 12016 2506 7261 7279 40134 4541 16939 29062 8247 17595 21620 15229 60367 10623 9476 8249 15676 7327 6066 4498 4204 11458 9391 9110 6352 14965 7565 20229 18578 13349 7580 7526 17836 14155 23707 11083 29000 35592 13301 13900 17357 15515 7335 8314 12215 17779 35466 10941 7989 6111 7246 18305 13414 19199 28707 23848 5344 12584 4606 3315 35165 10883 3735 10459 4265 28426 12325 13349 9018 3658 9965 13724 4493 16764 5678 16224 17342 30502 8699 4619 9272 9756 16585 14781 6801 23821 5933 12799 18412 15332 4404 26179 10422 11541 17636 15674 14848 38114 39396 5284 5901 3696 6086 OLEOYL-GLYCEROL (M+H)+ 4757 4776 4884 5284 13459 1718 2421 6873 5206 3647 6259 11089 11284 8001 10479 8140 6242 10274 2407 1919 1949 2279 7945 2732 3111 2595 3137 3063 5660 7566 7464 5774 4163 1732 1766 7067 3071 1869 5546 2051 8947 9759 13951 3806 2453 14304 10066 5461 4681 5343 6526 4158 5003 5485 3443 5321 7419 3231 9162 6022 OLEOYL-GLYCEROL (M+NA)+ 40950 178152 249994 85347 129345 241081 135029 38626 265372 95777 132818 225048 87916 57201 32427 35917 38928 407705 69240 49555 85859 181897 122038 94393 38706 160861 138625 94393 93374 78923 61892 30553 188893 283212 202747 218986 70724 82043 62077 36913 148623 105055 186160 152102 18079 306375 66865 85769 364447 401262 224442 343778 61294 65506 23588 25057 101111 11069 32817 22209 112480 142050 70013 37084 65503 45176 16078 13782 104541 166611 58354 44975 19825 58799 27918 27048 95386 28296 168680 41787 27044 22027 75983 73526 310315 276779 61010 58288 213442 132170 66069 26131 283010 65713 60959 82733 18000 90451 68635 115020 24730 112256 78880 235024 142886 275474 32102 146980 154864 17130 14213 142122 100843 134917 31258 72503 98335 159516 137157 17324 75789 76918 62004 18670 44175 177130 117829 200065 376761 94393 23938 46380 80688 29882 209734 123209 236126 189226 181927 68881 15749 45432 162711 58386 58038 129990 78136 78907 85224 114221 119972 124236 229663 306428 146042 83582 227164 115649 30532 64697 104791 138572 368028 291448 97699 174920 45820 29988 107598 55153 134268 173501 80337 55518 163371 121170 194339 239663 129635 158972 76083 89675 96152 112642 43665 22083 58070 52264 167052 100343 35749 25170 275964 247069 77112 140560 98450 71872 30811 141683 190167 178565 157655 53515 67014 61027 81855 60889 31803 43445 43741 25868 46201 48539 176794 83904 191127 144807 OMEPRAZOLE (M+H)+ 264935 1279523 32361 134178 191222 161508 814621 549441 394446 10152 12929 1436710 1480969 1477346 978435 1003357 478784 523475 521365 12366 13052 194671 156292 202317 766114 555877 59945 25475 495132 510684 260518 269625 16318 11570 24622 190472 182365 771452 2964593 458993 1414074 35430 36596 119868 112268 640274 1042464 3630 1233 858013 841467 15982 13836 418825 379607 363546 697836 593931 469664 786850 523506 429775 668249 443652 OMEPRAZOLE SULFONE (2M+NA)+ 2777566 399152 3027851 2523634 3940701 509001 16951 18658 156493 262145 236117 482232 2259307 1476518 585387 568430 1683446 47889 45191 412362 520304 536377 535912 2075295 1553050 1283672 1614149 9514630 8909484 2578639 276440 392129 289518 324958 508511 758222 21257 17006 2424682 31539 9645 8100 4439 4204994 3385271 2439809 950981 985025 1102669 490382 720450 9571 7403 328146 1685222 1724103 230628 258157 508021 9470706 29829 2834708 1291280 71290 66376 1832989 2177152 13141 625782 539625 2721165 2986254 508511 874738 13157 11635 2159748 2244980 22334 21866 599613 582248 1418745 2579874 2757111 3056026 3418474 28087 28220 2942261 2098306 1825731 2322099 906177 945762 20541 19971 365622 314061 OMEPRAZOLE SULFONE (M+H)+ 3291 9344599 10721200 3055484 26266 1740870 1856044 1741263 5445 3293 3012385 8081701 5931 5895591 2837908 2833088 1768 6916506 45996 38188 2416365 2791725 2711123 2733761 3078 2896 4923532 5397868 8679422 1826753 2270377 3319976 3432724 2066 8347123 1779 11602280 10096119 1619 3183 49131 42420 7152426 4083834 2600 2847 2267 4834156 5136949 2985802 3275672 2491 3435 284765 253798 2501588 3464 38185 1952480 1919559 3050672 20137487 9557378 5896251 883568 851205 2547811 2457791 2347160 3393852 16122 8577 6209872 6394337 2618428 2629394 5981388 1902 41955 7688108 7756877 9779368 9839708 18771 10212091 8109548 1674 3303363 3412316 1534020 1457872 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 93962 1322852 55744 1145 2602 58121 46731 77194 34035 34338 120718 96501 1899 1606 76729 86399 3166 73118 63191 9404 9150 196511 181786 327606 300806 1367709 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 156522 1677898 106766 8895 14546 12201 150352 139093 10086 8869 7309 140402 76329 65263 2400 2672 287717 225714 19594 38739 215436 241373 18861 8181 179784 195051 47853 46069 290702 289929 458101 442569 1770245 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 226942 265 69398 1159 168039 296487 582073 471 18030 25857 23790 158861 146622 20832 29495 27525 188852 183773 205683 14767 12461 291522 276692 38356 24709 224247 244861 34873 21678 184964 183397 1686 86445 81649 91122 81820 313264 290874 386906 322229 76032 8494 9783 PANTOTHENIC ACID (M+H)+ 45003 35101 28756 69414 57415 122991 40539 322675 422829 55428 42776 11632 84446 144459 74192 33035 38155 104935 11303 29674 81187 98529 22599 171955 65436 52822 34742 71484 46059 32997 69062 73011 33940 38259 66250 60274 14298 46181 40490 67185 64538 33257 171806 43401 107974 40613 18211 15451 45289 72560 41896 73985 54688 66287 17771 38379 20531 22097 48100 51277 26016 33147 42424 51770 33240 59985 78248 20781 46351 44114 180382 249981 27227 20845 119625 153764 25532 52588 79612 82960 58866 70382 73242 68866 41994 51255 50096 62421 27129 48522 14286 126325 110745 29860 48549 51619 21111 31591 48067 48917 115208 179189 35890 24274 147563 140514 141935 196649 62223 42821 19131 15201 76652 120649 83851 70577 33364 18486 37665 22500 73609 110364 32603 39590 19659 22849 14912 21274 28837 66285 89169 27355 42903 187548 201463 74284 138824 187183 41696 168691 140855 142790 139690 51002 66484 41442 38093 40612 48147 23128 32522 78248 152234 52236 54951 26066 320847 40744 51468 54477 96958 26411 69363 38513 52783 40181 43531 41091 22709 47075 104542 29536 67455 15827 77777 46383 35906 29263 32781 55699 56291 50650 65488 165661 221632 86079 99173 57095 77885 111023 133712 40916 24589 51221 54265 69670 21385 25923 403014 118572 62196 76936 178247 29441 14698 27704 19982 39143 30674 36932 38629 33253 PANTOTHENIC ACID (M+NA)+ 164889 100429 134633 149176 102503 125055 265363 460119 169032 92291 67018 54798 160066 340079 137158 129817 168946 294464 43543 118111 232014 184148 53545 546252 126650 251172 176158 245461 173495 125130 38985 123446 126103 174601 92628 89906 96563 224226 82703 219419 285972 303170 342837 184161 267592 136933 69141 65028 164791 199065 111564 347789 55522 141355 86710 116643 32851 103183 86317 250602 73689 73056 205046 159877 112961 83589 240463 218310 169063 151637 259834 295574 66618 57932 251411 309474 181303 178270 196411 212440 245262 262436 302702 260862 130125 192101 273319 197220 127982 238079 45389 81036 261651 433659 98430 127016 167980 68532 97417 203324 228917 176678 125101 257858 64354 264590 398023 185143 302876 189399 167345 45787 56341 181723 325693 169063 231115 164445 37528 193511 179966 326539 423133 195293 169929 53315 61043 97369 111749 150230 203483 327386 93039 149810 152836 163738 94700 670326 148156 72685 307063 41877 366037 206027 402044 173219 235499 207914 163435 170613 169063 93128 109929 343824 641160 82535 84873 100143 1241756 134253 234513 204748 384045 148987 165544 231990 326233 71923 99998 172354 122765 175759 407278 75776 139014 59553 174280 125274 184277 126798 153651 115370 115326 138455 160605 634588 802563 197863 182221 124021 174467 418566 493227 103761 73659 169094 63078 222754 353930 76072 101711 1601612 176277 122017 232964 315503 107642 79145 107987 59483 184690 69352 172448 139925 PHENYLALANINE (M+H)+ 700075 863868 1108096 756249 379759 657856 544850 723231 474434 397726 498535 640364 553972 793403 653215 566953 606235 855862 712483 708810 498382 176137 806801 1136154 946247 367087 201742 838377 367295 625521 588753 802334 1652898 194910 579576 587201 614094 2119994 618524 696391 581814 615965 590173 771690 373537 556267 435182 510862 700268 735555 889041 569198 275239 327451 650311 673349 658089 734318 1279921 251978 583494 333778 748890 291937 541121 281427 340503 649732 749091 817250 612834 729016 397045 742596 702260 656115 864277 833088 770074 680918 874884 840874 696416 1194222 281382 721065 605730 620786 659871 555760 702105 560088 258539 629850 651472 699169 704396 503324 658648 310453 975492 573454 601323 778888 427686 245046 175386 680336 560796 725032 565400 611528 560718 705458 490812 696429 171033 882664 191668 717530 670958 281106 332724 528282 554739 578521 1022715 660570 665377 501881 748406 428316 784987 290993 659955 1569627 559194 683990 751749 695192 748407 796888 485086 417306 366700 306455 978421 837157 814191 583766 511478 425047 732065 665818 434411 604423 176963 432266 1184294 715128 585930 787896 394365 659858 330642 350404 664988 288320 568516 616879 753204 564225 612262 559903 842398 869265 867060 641776 509928 641354 524871 266747 242251 643013 542296 536513 617793 200799 616879 295902 654134 1154203 795252 611349 629034 1292445 1103821 224087 615148 652374 561183 681163 599837 686882 783638 672426 290262 485076 339127 627057 1227838 624671 654295 PHENYLALANINE (M+NA)+ 78530 102319 53726 72513 131249 53150 74198 62387 82204 47023 99163 82967 25301 55166 101621 81919 38673 18645 77542 108995 48578 111725 43827 101379 88380 93515 134911 82202 92144 103605 90882 118321 58122 66590 22082 108366 69658 67419 109772 107185 38004 25875 72563 76050 76240 74737 72893 97012 81333 65474 47814 83177 62534 64212 62744 114433 115475 76859 70181 62886 82420 63066 111589 85394 73105 48490 79368 37322 78932 58453 80031 97490 44300 55980 57861 66803 59825 75261 76371 74126 99581 34530 78481 56385 58643 99368 69658 74266 65605 65280 91761 90098 84246 53927 58688 80215 56741 79476 18829 80613 81420 67145 67000 68827 70185 62683 31768 107360 87159 59466 56631 59617 78259 53980 77498 117154 58506 35288 72953 35650 43925 89985 55168 62118 113994 102707 47299 68910 80859 35651 22606 45224 87460 77238 91553 90541 95497 72830 82424 96293 38288 45498 59703 51397 99752 60289 44413 47671 80668 63537 105148 61397 37931 59156 76877 68516 78446 113684 103563 138623 83504 25081 39232 103621 PROLINE (M+H)+ 463470 121478 175407 150612 179665 137370 105524 98778 73109 374121 209307 182170 316386 132910 361612 161392 192792 110409 116249 151265 118054 143307 332034 276497 32901 167329 53678 62096 29262 247354 186538 262014 245727 1165 91408 89177 236615 201720 197857 211821 203373 178194 155800 142903 294928 228591 68430 129630 182906 239408 259935 44978 290629 242727 206332 367385 147490 276674 169813 402550 217325 176755 120568 239820 217455 109509 278323 295716 166786 85450 141971 242996 301746 71709 446407 311495 249623 268179 191824 178047 269234 102836 253910 224505 143038 154997 224398 298850 338275 111493 67543 284298 189084 275824 248319 124965 159306 132524 223595 173770 178463 99014 174917 129515 157705 194183 75312 186443 150823 51078 240393 658053 56011 51631 385134 128508 74407 126680 182225 123055 51947 333382 289139 95920 256197 193375 233008 236889 247685 412126 293259 173845 336976 296001 133640 89954 247762 121340 148948 270446 253241 291926 263516 59692 82881 239422 251333 95384 63758 33827 64872 293088 134195 122872 139049 228373 78804 195345 184711 68699 55216 169662 184711 268684 235898 182798 266514 173702 202993 179554 226459 152760 77513 191927 165965 244558 251205 299134 184711 225593 109085 142152 175638 327166 67880 61522 211560 178144 48828 297052 199153 176513 226463 187296 63970 146265 178130 186758 227810 228438 196200 140322 201492 174497 167597 219549 159155 111321 PROLINE (M+NA)+ 14497 8487 21744 2975 2402 2567 9240 8065 22240 26330 4951 3935 6971 35066 34292 7569 5538 54888 68801 8034 10157 23322 24908 7773 4217 32820 45812 43648 55495 3839 2709 1802 4091 2467 5629 4720 18678 21091 45057 58860 5782 14382 32377 24651 71922 85385 52783 4087 3542 PROPIONYLCARNITINE (*) (M+H)+ 218341 115068 36836 160560 432257 128904 295877 39744 221883 211045 68116 171426 172624 240037 154889 234123 61275 121505 198487 87208 131750 301270 214276 87745 31030 18979 113675 65405 102783 122568 66138 286432 339405 127851 352159 116131 112107 91934 230933 44485 1600040 131087 24044 123666 358395 56042 68829 141385 105319 127734 219995 162405 184774 94512 104689 260506 241752 237985 130861 196907 99383 227981 435652 151092 41676 175719 218997 221982 244861 76411 29825 61475 152695 154186 127050 166426 56126 125894 263559 374249 32012 278363 146907 158906 874527 229484 32724 54949 31133 249108 63762 106076 64077 269790 84406 167912 241130 170152 47289 16920 98298 239026 196570 85214 116475 116562 103903 232478 159531 131726 96451 126816 173631 229999 337243 46355 216891 175676 279122 399622 327830 200695 315426 61872 67824 67824 162067 181905 30002 104395 32095 34709 261636 309155 142100 87794 119306 160781 29375 276688 138605 329146 108991 92555 177630 335956 75041 164007 129939 56867 150173 133336 145905 255216 95716 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 11361 4360 28380 16282 14846 14642 21076 22971 23701 13749 20849 15950 18974 24168 14684 21238 11162 12295 12118 15923 18199 16976 17296 9628 11079 29475 28457 27719 21225 17261 14903 14746 17137 15028 16709 20117 14704 27702 20278 13180 10786 20033 22500 15354 11042 7028 18572 14732 17764 17909 18247 14969 15239 20060 17809 16418 12034 11720 10147 6697 9196 18686 24755 20076 18077 21638 12776 11586 10103 13518 11076 11312 10107 17101 21506 20640 15384 18150 33495 14035 15410 12874 15999 10519 14522 14387 18489 22645 21863 25081 15894 23714 22008 23196 26457 17226 10635 12050 22989 28388 13705 12975 17314 21255 23411 9652 16773 19735 12447 14121 24227 21026 13799 20600 16672 25402 20903 23854 18388 9613 29751 20670 27568 16526 23170 24851 9362 12876 20675 15626 39555 21044 15722 16432 16922 21612 20208 32809 15998 28032 12912 15153 11738 17102 22784 20899 20693 18397 12570 8756 17715 23536 17877 18660 23182 32723 15117 13063 25877 28472 16082 19374 63427 63965 20693 15994 13860 13110 19042 17207 16468 9013 19619 20325 11718 23917 21366 19571 16987 15788 12819 12343 15089 15694 29824 25452 16639 15243 12113 9121 3900 13736 29897 15230 16047 14994 19798 22081 19687 14476 14327 24374 19902 17330 12904 24733 28317 21038 17249 13205 16121 19354 15518 20684 SALICYLURIC ACID (M+H)+ 15343 95809 119387 1107 41461 31868 17886 12242 96173 87062 87357 76522 40922 141541 155863 38002 38499 38005 38718 829352 138226 28732 26500 32701 169553 138992 872041 SALICYLURIC ACID (M+NA)+ 85489 105980 797 2012 18352 13075 9182 8118 36481 33180 33019 29072 2932 45272 110157 121979 14707 14845 14908 15981 1082171 129850 2436 592 2311 2805 11183 9648 27973 58381 48990 1162124 SEBACIC ACID (M+NA)+ 16036 18605 64506 90525 30977 24517 34644 27535 17204 21176 51499 33777 23066 20717 13618 78784 23223 20275 6904 2957 26121 26443 23682 28210 81647 80474 20775 17412 4466 14391 22303 23457 24587 38583 22055 27933 5939 4446 22697 23678 24842 18839 2948 5019 19271 19266 8104 4953 2063 1058 2353 6903 21157 23093 31064 30430 11970 16760 15826 21911 26815 24640 20601 17766 15110 13715 30848 35218 7843 18434 18963 24009 25450 21673 20565 28956 10061 12351 4440 54565 28111 34877 18625 1851 35886 32263 43928 46269 56939 25877 28026 56653 36299 15218 4889 51450 55708 53055 7486 9265 16673 36309 6252 4439 19979 19100 16941 22390 13159 13628 41503 9096 12640 1453 19177 19620 30368 26766 82499 106595 18549 36425 24009 23159 46029 48763 16402 18712 24315 27381 83556 23501 6679 47451 19116 15671 37591 35330 11987 11587 25554 29170 29655 6035 19672 16891 25996 54038 38974 40647 51320 42053 18934 21743 2476 16827 13243 36229 27655 16536 SEROTONIN (M+H)+ 1692093 1087978 144546 152627 219031 294404 409971 620016 665929 309419 358284 145064 197853 337357 436946 927807 864428 145147 204435 365516 224268 2406091 2425982 140233 407414 SUBERIC ACID (M+NA)+ 24980 15352 15008 18709 48190 42836 7831 22366 8817 16746 14731 14680 8956 13645 21313 21955 19295 10820 11133 6708 25101 22498 10620 9230 12531 15606 16534 42306 5251 6777 13896 16902 13240 45725 21437 18172 16421 36225 16485 20575 43098 44947 13186 15566 5173 17996 30851 11875 77469 50671 9327 17164 38775 49226 20718 18184 33479 25278 65649 18391 32083 20166 44418 43732 40550 11027 10623 8576 10815 13838 45488 47744 45875 81653 60511 53018 24528 41439 10277 16096 9644 6350 39550 38465 TETRADECENOYLCARNITINE (*) M+ 13875 33636 160111 20780 29043 67995 73497 779 5699 54046 35199 10110 6094 14240 39116 132769 7777 8444 25985 31940 27207 35212 12435 11328 48156 11718 9687 7605 1952 23234 17960 10456 19422 48073 26710 27075 33669 12555 23119 73206 2544 53433 12875 35386 53648 64718 65361 35541 38834 33053 17193 11336 12824 33841 32566 35907 19260 12401 9255 182425 51329 6871 21184 35310 46524 37566 11592 18038 12065 38804 14972 15653 14172 14169 13032 9883 127705 27645 17803 66549 13440 11432 31335 54948 41466 18914 17440 59183 255265 10701 76583 30500 15545 25489 17557 THEOBROMINE (M+H)+ 519018 938335 1008578 421604 384921 106927 407350 477425 571107 413242 1056544 622784 597611 2587684 419879 917712 1965 249444 284297 46442 1248299 589715 617875 693015 4586835 90928 90491 111063 108285 2004695 2051080 249287 230230 794033 737695 95111 2228031 160579 196116 618674 620706 444996 69250 74104 159934 164975 637511 642123 1279526 1262127 1115133 1066370 2791760 2782815 977159 906374 779308 515360 109061 106334 1476701 1477780 522825 403458 511223 474074 2100076 1928979 951346 883910 610661 641779 1381810 1251815 129450 131357 308690 314899 143393 136316 222917 226622 151571 157122 2302972 419694 63807 42209 372005 3521459 372676 797603 21334 420367 424913 461458 442707 70464 747695 126017 125448 1353763 1396763 370070 592752 421155 434081 156660 77464 240399 225823 379130 563364 475547 456641 913431 402444 463900 442578 802789 654922 500836 858900 813028 295411 273219 1196986 1178739 88248 92488 291931 400034 302364 300771 55998 4815594 349248 348406 345555 470563 486645 471759 189208 196772 668722 690660 727038 860623 1056093 1068644 426417 221319 42299 41318 872637 866696 361653 366465 352187 339445 169153 158135 1912578 1938384 844558 901287 1237178 560308 88064 164391 465142 459846 492548 512501 480178 502631 2160989 2029282 253433 247424 3434207 347494 322794 340136 199366 189063 132399 128473 400600 325308 30480 30164 449442 424066 218082 92299 469180 484978 2671980 359811 380733 614878 685776 534940 526334 226708 213933 THEOBROMINE (M+NA)+ 51833 103055 149612 9916 70257 72638 48707 293478 61764 45737 62089 78189 117041 72406 192096 33994 44027 22154 112076 35014 104807 75647 97326 41508 177952 134056 22697 53535 43629 188278 82313 12743 5785 113425 75202 93218 102383 32004 122653 254210 159652 99522 85393 55025 4807 2867 82080 40134 104474 124195 72426 63116 421337 158677 117251 117139 57840 40237 34458 34177 156894 59509 489763 31286 113865 105991 137582 134029 86061 56774 60412 87894 68467 92169 30396 264739 56501 98727 68960 36530 40782 296616 32350 74302 373468 34664 168404 36548 59523 18171 164255 52863 361164 128170 135014 68960 25839 452918 29558 141669 87149 96797 53942 352274 234617 143826 32328 207775 56851 66689 67702 42971 104182 34543 32361 71324 37506 127164 117339 196054 84387 119538 34757 40374 157942 69493 56094 48624 35454 34608 72298 25257 53395 39329 308023 74791 49984 47628 78031 100444 105340 66173 181611 122755 101875 57779 53065 126981 130337 161928 47830 44566 42448 53146 46706 67906 73815 71691 98988 47682 55518 213567 205900 85701 140037 67720 107670 103009 63420 59149 60859 317084 39819 71295 108609 123663 92694 63445 74202 88679 264430 70945 61404 20682 45849 41619 27706 91660 35521 126608 40820 16833 44169 68576 59215 72637 225807 341351 47201 28272 60648 32480 60799 90138 68960 90253 THEOPHYLLINE (M+H)+ 274030 253813 315825 191219 176560 46494 222142 261713 289572 407511 62504 310375 304758 233490 406992 460978 511891 71878 1241082 11074 111611 392173 15398 307750 154324 310744 144572 583771 531388 65117 119877 264396 589588 583705 409763 9118 471952 41794 318246 320236 358488 387761 127209 149008 26444 21866 198080 314241 218088 208824 261082 1625466 307326 297319 361653 368711 262405 244539 166205 176755 80239 374990 13600 535810 181265 453597 259321 26164 51596 1406220 105764 169527 142400 64460 52394 252661 250786 517206 155308 395500 26641 461544 375662 259115 254707 362758 2541073 112372 111605 490969 219835 226082 482859 80461 322808 22708 142131 152143 91875 89144 400373 405995 617388 397526 185242 182437 254081 125040 82195 87624 107135 129817 543585 510481 315360 289445 88434 86309 308700 340054 1154343 125862 88509 328286 195227 311109 301253 169781 390733 365772 343232 94701 89235 397928 246239 21717 141615 47802 536304 565957 260525 24318 816749 473524 223727 270445 99168 102179 203128 206231 THEOPHYLLINE (M+NA)+ 248276 288901 309951 229035 208406 30023 142170 262519 262781 269856 187980 268385 208195 190369 45233 230650 74597 347814 340447 82695 809480 29616 146549 357183 66836 62683 22819 257001 94079 19651 23185 433913 60644 274301 266906 56662 93065 268954 703517 724956 475427 11792 52127 57494 417307 445913 232477 254056 81023 67072 247441 568281 43769 280029 296641 166942 145103 48686 41795 333203 48050 36960 165924 449941 312522 359081 289289 278328 159901 408393 106578 252535 145023 363087 716364 23174 171557 158712 35555 61935 188632 443266 46028 118812 253887 215160 311686 262845 334818 313450 176816 197718 62272 189388 47296 51864 302101 271981 175669 178276 303163 271214 70599 54071 183175 166388 357316 266348 166565 347712 236049 32339 167440 399407 312641 281137 526138 63702 243472 266076 63392 57548 107076 78502 348053 162365 213218 436715 88991 351693 68948 31813 81372 195334 134831 251379 28996 221619 243750 449965 254892 77564 72327 144360 111253 99995 140675 164094 167991 105392 108293 447377 469378 23335 742306 69285 70897 234390 219784 726996 166067 133536 633274 701563 233187 57456 210436 179545 67306 271363 254192 166722 318241 579112 780289 186685 188276 23093 28029 242696 204844 15232 17216 126979 190502 85136 46473 447178 384514 303020 72389 530925 233870 113788 145854 147094 156155 194110 157692 THYROXINE (M+H)+ 24407 28136 41873 25517 23369 19665 26016 29252 35519 32577 30892 36357 33691 20694 25401 34503 25166 19612 22439 25362 35291 24166 25398 13595 35904 15205 16717 24533 24774 29782 30116 24372 25624 36770 33190 29529 26305 37359 29482 25758 27683 38421 37948 19058 26193 9955 21150 23587 25500 19169 20483 27743 30046 26579 27010 30543 30218 29026 25581 24278 30650 24450 20898 36448 29154 22959 16204 23708 22089 23459 17958 27279 29654 26216 27647 25271 23120 23459 19217 21814 22299 24970 22633 31702 26824 35137 38075 50403 46407 27453 17366 30333 29875 38853 24890 22188 27895 32031 22967 39663 22446 22739 25772 27705 24896 17738 25951 24860 37135 40198 21855 26631 36819 32946 28604 26410 42209 44357 18743 8919 23828 22325 31042 27275 27193 24644 26563 20834 21962 28609 28520 22939 19340 31544 29353 27557 28221 16492 17643 29976 19589 17451 30120 25324 32090 22749 23420 15055 15641 20637 21516 34384 35746 24712 25415 20659 24660 30421 30551 22458 21630 38868 43445 22405 22408 29735 31469 23441 22336 33494 27796 28686 29251 25433 29329 31780 21477 28412 28766 30312 26465 29841 31355 24942 26687 22835 24567 20280 19111 27017 26008 39303 39846 33483 33998 30916 28728 30252 19311 38686 35151 29614 27861 26170 14319 25531 26969 25268 35557 26280 26824 19515 20756 41517 41435 26902 28108 TRYPTOPHAN (M+H)+ 9404161 8743834 4823814 7440284 7504791 5525506 9189531 6229040 7895650 8084801 6221147 6765486 6812035 12075797 8848078 14418030 7848751 11638302 11806624 4350212 9475418 9266321 10493219 6170054 10036084 4801773 5777064 6815671 7658178 11483947 11672159 7470898 7490437 8075247 8201520 11783190 10626766 12731385 11460804 7445045 8922398 6219643 6687456 8952456 8523840 9764466 10597972 9256246 10278798 9398547 9654390 10874568 10748812 10598730 10112892 9199891 8702951 11909369 10079054 8531101 9861987 11256332 10407093 11370349 10587006 11100145 8059872 6935973 6754301 11753075 10153204 10549104 9533729 8905454 8770616 10758031 9580848 10289126 8720516 14283959 13595496 12509760 11126268 7834283 7158357 8646813 9244990 7704525 8172935 11920611 8690447 9457003 10713917 9244999 6647295 15806640 11729477 8448520 11244068 11664054 3762812 4041135 8428081 9824911 6481401 7716985 8649811 8862546 13012600 12474122 7983185 9261354 6819000 7291747 7648524 8650378 10521424 10968056 13066123 6166990 7065194 7126525 13214526 8128993 9586381 8868025 8521492 7341570 7944114 9360475 8983822 12084670 10132301 11751238 11300129 8472044 9449034 10875108 10434766 11259357 13036433 6474266 12916806 4630416 10183201 10691808 10844418 9261918 9074144 8750099 8847597 8029987 8744665 7407793 8436900 8679068 10873718 10170102 10015775 14220782 6692892 9299212 9384621 8855841 9826257 11291179 11247576 10913463 10597010 9734545 8832642 10136720 9594676 7636556 8672310 8257594 7469137 9982030 8296833 10805784 9948706 9186777 10082529 9700427 9624193 9245185 9091014 7679531 7859330 11301820 6572087 6151539 6900884 8202208 8615520 8755729 9300395 8549708 6902500 9646652 9246681 9244999 9392292 8451052 4442388 4903614 5121228 10895376 10555051 13526156 13610279 11858183 11901040 10816793 12160142 11300871 11381999 TRYPTOPHAN (M+NA)+ 1155392 1242320 826720 945559 908307 615569 1023540 761098 820895 988294 969935 912584 929808 1896717 1065089 1372439 820353 1247548 1243586 573576 1357571 1153052 1256377 659240 2380013 923710 1020251 820052 852528 1735648 1708869 839474 862233 1036258 1041015 1460386 1217204 1111854 1767376 992143 1079724 855200 872241 885077 907600 315229 1059089 1098859 1118573 1104803 1137552 1488622 1424923 1362700 1352891 1740058 1475676 1557494 1343661 1268575 1179731 1115333 1048974 1538642 1431433 1313645 1010223 892314 842786 1776460 1535315 1245011 1222394 1214599 1144582 1562356 1372291 1132017 922139 1260903 1297013 1188844 1106695 899314 862137 1022326 1048340 883260 931740 1824864 910090 1051171 1135338 1026347 793250 1330149 2181375 999391 1510778 1106578 540130 602684 983312 1073797 775771 1073012 1020276 1035462 1508681 1478546 914524 1167128 940071 984099 846675 895031 1050926 1110985 1274895 690329 933627 868279 1315208 997258 1186813 1061855 1207028 985657 946895 1219868 1178342 1247402 1128613 1541848 1501519 930852 944857 1140235 1075347 1212607 1303818 805378 1308005 522980 2486843 1109216 1155512 1078409 1125391 1179029 1107447 968602 1056155 1066663 1119959 1193431 1335870 1374134 1327612 1360589 807577 1067499 1049070 1087724 1155249 1187197 1214323 1304062 1230408 1112095 1000763 1614539 1547566 1081425 1134948 1236137 1073247 1042993 904285 1241360 1219505 1120256 1259660 1150473 1157226 1608589 1469474 931690 964016 1994060 830343 820404 912252 755970 901200 1080459 1011016 1024244 796117 1039506 1027904 1196633 1141996 886199 434045 700980 731710 1715636 978438 1414616 1460305 1372237 1404836 1297251 1360510 1217112 1205030 TYROSINE (M+H)+ 1831763 2530928 2580390 2073840 2182119 984277 3084106 2192524 2643555 3301136 2078776 2873590 2871233 4488836 2726715 4976832 3268553 3168587 3530207 2683440 3135719 2453628 2584592 3665002 3013671 1668406 1812058 2340082 2585458 2228692 2250337 2478094 2734368 3437321 4269824 3525981 3382848 3035001 3516808 2800630 2315224 2375453 2515368 1928702 2845170 1925712 2977347 3191376 3316983 1457785 2205632 3224975 3141739 3360795 3126791 3261526 3005842 4018542 3934050 2453479 3066273 2427648 2509100 3337307 3579227 4693479 3968947 3009752 3090433 4146286 2464372 5199283 4045417 4029587 4154389 3185677 2824457 3935768 2855875 5476569 5001183 3944068 3710617 2662642 2599749 2330583 2456626 3320082 3230897 4218099 1816099 2118358 3002434 3282580 4792538 3767410 2410247 3343116 3070205 2031816 2110467 2891042 3147918 2296383 2923540 3188775 3179866 4702292 4928741 3734911 2193343 1818600 2211543 2446011 2572674 3028137 2960195 4310277 4476075 2545163 2512670 5216642 2327681 2969888 2708704 1468355 2300589 3662991 3133588 2962521 3659004 3231112 3310165 3678924 3450276 3817084 4497794 4398321 3988563 4305398 2489713 4780842 3333243 3171403 2914260 3281365 3979243 3916675 3416083 3407216 2589554 3160379 2476622 2455637 2320971 3117714 3152748 3010426 4456281 2918545 2473185 2450049 3470417 3327473 2934705 2873898 4152359 4362136 3023754 3110265 6046060 5850889 2816422 3175783 2858869 1669653 2009058 2714087 2559888 2494468 3185045 3727461 2790278 3042830 2801075 2355441 2493594 2621720 3649403 2272315 2861123 2720014 2964910 2988636 2259721 2612181 3190376 2862696 2456490 2601772 3727365 3432544 2991822 1305339 2367957 2462374 3860076 3002837 3752772 3970956 3858524 2783181 3487961 3255687 2241927 2387314 TYROSINE (M+NA)+ 187141 182954 192135 89572 225421 204220 126072 319161 203190 272610 293664 259146 152786 388583 243455 225320 179419 287052 260729 192629 197265 107748 197998 109806 152231 249660 199019 155057 147498 229052 260086 340683 358106 275086 249174 227912 304869 273790 217242 128291 187976 276068 308947 174353 220902 174244 237661 245883 265549 243912 197206 205002 343157 289327 191391 247027 113239 185188 262797 249179 285301 260299 199330 184065 321721 292965 331107 213367 319069 236249 205119 276789 252136 379717 378355 267631 150677 121297 240905 244278 205792 321372 295150 247877 215292 261612 302295 203884 374119 228560 169581 274301 231132 233289 213408 234089 304463 228694 106177 311318 283716 262846 274776 195064 186620 145187 189140 146513 262824 137103 251540 131366 95843 237786 203928 445099 166224 204855 145581 221840 127048 284448 234693 247604 192001 247584 227429 277395 182611 167588 292357 331845 320153 309435 261822 338685 334614 207030 204686 228670 303845 346069 324312 250893 237526 289534 268440 149890 194638 252482 230787 156340 478112 235446 256818 248707 196632 181380 188220 196394 380002 340845 231885 149117 478121 427978 181834 217197 298443 202938 201015 199344 232617 115865 282582 358952 177629 160798 239009 206195 161064 228671 278267 116948 226837 141980 153992 154815 166021 81147 220385 290394 261260 228160 341020 186263 198344 89832 240464 206322 338183 204747 301926 315921 187510 353676 212531 306283 203714 199440 URIC ACID (M+H)+ 75291 64808 99132 93338 66789 5766 61164 42877 78594 64227 70292 61622 75245 74973 112526 62195 42066 128876 53024 51819 44788 42905 59516 34774 69032 38288 50260 64307 67391 94426 49971 76822 64901 66980 109894 46351 56107 65176 64544 68603 85040 53365 69202 11477 191846 58901 61249 107895 107669 60651 92851 72512 89716 6352 129545 56303 63923 77405 116098 76555 77570 55725 75438 47933 129590 58759 83833 86948 156918 125205 92982 3789 43587 61855 48658 73938 37617 94662 36198 49512 52061 63114 46055 92731 79613 100902 100912 145039 52655 72842 47923 78301 66367 45411 68259 83975 76763 41397 39056 57429 URIDINE (M+NA)+ 52395 23847 32215 48581 79293 25860 27811 25744 42771 46115 25316 60052 65951 20903 24585 43286 14312 28348 31533 52329 36752 37276 50114 17359 49887 63986 57809 47775 20436 32942 19264 35975 34688 39063 28776 22996 53080 33189 41757 41437 108618 112265 122823 50613 60358 53057 60242 34286 49819 62521 68403 14632 17039 25059 16398 55471 20191 25774 62200 88519 99567 49254 49628 71822 3059 99499 85014 49043 29361 18552 3669 15421 15226 41764 52023 10018 43163 37185 6773 18566 12359 31130 50146 48697 75838 77221 26993 84229 49832 43903 42286 52731 45643 65130 28249 35444 55745 40033 43230 46767 29722 59634 42553 50461 58313 14278 15800 28585 66718 42515 50895 26704 66947 47587 45167 23572 23953 20153 15264 20942 55586 38876 27014 77745 17028 29108 52680 63043 51065 63835 30427 21122 12661 21755 35901 61347 21630 38182 13799 60993 62625 20304 34135 33778 30128 35690 34659 56754 40495 56812 79357 40775 37932 41091 65531 53022 46391 20826 40559 34522 35782 97909 92018 124661 117989 3582 20873 37246 72062 56539 39167 23875 59848 70320 42579 61318 30256 56944 47720 32780 92545 44116 61695 33991 42162 37506 35488 46201 42707 34446 48945 76509 36122 16055 48057 42962 39003 20683 69172 75567 49907 57575 39201 42340 41887 62009 21353 41822 49083 48898 VALINE (M+H)+ 1891373 1961140 1551509 1249824 1782744 1744472 2049945 1587319 1796540 1789595 2473573 1397737 2483593 1872338 1788907 1462663 3278257 1906190 1708638 1530492 3034696 1397056 2849414 2379854 4160064 1852200 932869 1047061 2061964 1770577 1227646 1038053 2925197 2184775 1849460 1610537 2333965 2458946 2992368 2090408 2091326 1686823 1655486 1721331 2341056 1843342 3023504 2259024 1915694 1852970 1755324 1460033 2019299 1792648 1925486 344741 1316281 1144553 1893587 756194 1463271 2276848 2467640 2459719 1712825 1561678 2133342 1562069 1391073 1486156 1322258 1419704 1776973 1787742 2410598 1785608 1733044 1677232 2290351 452354 2870250 2870825 1910832 1770864 1591275 1492317 1765053 2155207 1984871 1848602 361711 2164225 321782 1763965 1622516 1619425 3079912 1797818 1739729 1564909 2117427 1451831 1375482 2488192 2813597 1376267 1831816 2108327 2152262 1784487 1675343 1570467 1563837 1524603 2097608 1790989 1748279 2451885 2136148 2248025 3098812 1452891 1582082 3323594 1186111 1451738 1504194 1618273 1532117 1742817 1565427 1503578 2344620 1747718 2290719 1970107 2161984 2414330 2335168 1765501 1904488 2542117 1539962 1864450 5731788 1827265 1420042 1486464 1882696 1714574 2060735 1779687 1480374 1524087 1760057 1714902 249579 1501644 2034890 1984204 526137 1421927 2032389 2492416 2853975 2173061 1686750 1669659 1735976 1872441 1931058 2365885 2373936 2356502 1662256 1847771 1855948 1502149 1412938 2166841 2561613 2126629 2009550 1766229 2083367 2221280 2581102 1627806 1842572 2164121 2768704 1612855 2163435 2024659 2111168 1524261 809958 2295221 1817574 2087215 2293466 1793716 1895295 1302101 1986547 2367531 432734 1264398 1607840 2089132 2123571 2141050 1617124 2165180 2160963 1759311 1910788 VALINE (M+NA)+ 49431 256967 11882 58982 280041 143863 305799 61351 53084 76274 58762 58769 68482 17479 38630 60170 57771 55053 115908 50266 58502 11766 62811 62925 238511 46556 63166 47358 63025 45623 68420 166014 46836 96145 69420 87313 43236 62226 61846 88003 45468 84341 50031 420938 37920 79531 166782 233431 ZEATIN [ISTD] (M+H)+ 235215 219267 231004 245738 243777 173058 241779 249947 259117 233209 231881 218329 222540 235671 219863 263210 242178 252828 267291 238057 248830 246473 254002 129562 224912 236355 234512 240222 278312 232200 244568 226935 222230 240883 277446 255509 246999 261937 207507 227224 244625 230372 235437 254368 225580 390738 247574 234350 241828 264337 247224 259267 273562 232290 242929 245881 292062 256540 255486 199468 263065 246653 251487 246332 260374 268871 289866 240171 231408 259653 254421 290997 265914 243160 237387 243183 233094 235932 254811 251610 462826 261195 259431 204483 208310 234366 235297 227801 246187 218464 233107 251439 497972 209910 264755 277274 235066 240808 237739 264855 248540 252420 240438 240027 212003 263604 189461 200248 276962 281638 199929 218053 213486 231550 220631 243255 236826 244598 268410 126403 239450 253982 275060 240068 239082 235300 231389 227445 196956 253288 257698 255672 257728 246217 246412 214359 217741 198373 197918 264828 243242 298548 272134 266297 230341 244086 248263 229291 228016 233608 239585 221273 228393 229806 238564 254811 279076 244094 238135 243577 220842 222753 214104 261425 278503 234605 239215 240705 247999 249077 246872 240906 243132 237926 240438 250304 198731 212119 214417 242179 240200 212940 229316 210954 216780 195875 200511 243267 249411 252520 216449 238883 242499 233827 230779 248693 241431 235239 316275 240901 245273 237007 241748 238647 158630 244240 257352 243660 241543 235059 270267 199462 214832 252502 257817 229071 230727 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+H)+ 281.1121 3.034 27476 1-METHYLADENOSINE (M+NA)+ 281.1119 3.033 27476 16:0 LYSO PC (M+H)+ 495.3329 22.33 460602 16:0 LYSO PC (M+NA)+ 495.3327 22.296 460602 18:0 LYSO-PE (M+H)+ 481.3221 22.749 9547068 3-DEHYDROXYCARNITINE (M+H)+ 145.1083 0.758 725 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0371 4.755 101 3-METHOXYTYROSINE (M+H)+ 211.0816 2.044 9307 3-METHYL-2-BUTENAL (M+NA)+ 84.0578 2.399 61020 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 184.0775 2.487 688030 4-PYRIDOXIC ACID (M+NA)+ 183.0581 1.901 6723 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0466 4.951 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0892 4.535 439176 5-HYDROXYTRYPTOPHAN (M+H)+ 220.082 1.801 439280 5-OXOPROLINE (M+H)+ 129.0428 1.209 7405 5-OXOPROLINE (M+NA)+ 129.0425 1.208 7405 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0634 3.101 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.0633 3.088 1983 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.06 1.007 6083 ADIPIC ACID (M+H)+ 146.0577 3.638 196 ADIPIC ACID (M+NA)+ 146.0577 3.521 196 ALPHA-LINOLENIC ACID (M+NA)+ 278.2216 22.883 5280934 ALPHA-TOCOPHEROL (M+H)+ 430.3796 24.477 14985 AZELAIC ACID (M+H)+[-H2O] 188.1033 10.672 2266 AZELAIC ACID (M+NA)+ 188.1068 10.641 2266 BILIVERDIN (M+H)+ 582.2473 18.549 5280353 BILIVERDIN (M+NA)+ 582.2518 18.548 5280353 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2779 23.131 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2767 23.142 8343 CAFFEINE (M+H)+ 194.0801 5.927 2519 CAFFEINE (M+NA)+ 194.0818 5.94 2519 CHOLESTEROL (M+H)+[-H2O] 386.3545 24.588 5997 CHOLIC ACID (2M+H)+ 408.2875 20.276 221493 CHOLIC ACID (2M+NA)+ 408.2868 20.27 221493 CHOLINE M+ 104.1077 0.727 305 CITRIC ACID (M+NA)+ 192.027 1.064 311 CORTICOSTERONE (M+H)+ 346.2111 15.374 5753 CORTICOSTERONE (M+NA)+ 346.2129 15.349 5753 CORTISOL (M+H)+ 362.2093 13.75 5754 CORTISOL (M+NA)+ 362.2093 13.751 5754 CORTISONE (M+H)+ 360.1928 13.333 222786 CORTISONE (M+NA)+ 360.1947 13.333 222786 DECANOIC ACID (2M+NA)+ 172.1422 22.8 2969 DECANOYLCARNITINE (*) (M+H)+ 315.2394 15.047 11953821 DEOXYCHOLIC ACID (2M+H)+ 392.2905 21.695 222528 DEOXYCHOLIC ACID (2M+NA)+ 392.2912 21.692 222528 DEOXYCHOLIC ACID (M+NA)+ 392.2906 21.692 222528 DESMOSTEROL (M+H)+[-H2O] 384.3383 24.266 439577 DODECENOYLCARNITINE (*) II M+ 342.2632 16.719 53481671 DOXYLAMINE (M+H)+ 270.1702 5.878 3162 EDTA (M+H)+ 292.0902 1.014 6049 EDTA (M+NA)+ 292.0903 1.086 6049 ELAIDIC ACID (M+H)+ 282.256 22.966 637517 GLUCOSE (M+NA)+ 180.0629 0.763 5793 GLUTARYLCARNITINE (*) (M+H)+ 275.1368 1.864 53481622 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2428 22.142 79050 GLYCEROL MYRISTATE (M+NA)+ 302.2436 22.181 79050 GLYCOCHOLIC ACID (M+H)+ 465.3092 18.818 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3106 18.785 10140 GLYCOCHOLIC ACID (M+NA)+ 465.3087 18.817 10140 HEXANOYLCARNITINE (*) M+ 260.1855 7.099 3246939 HIPPURIC ACID (M+H)+ 179.0578 4.756 464 HIPPURIC ACID (M+NA)+ 179.0581 4.756 464 IBUPROFEN (M+NA)+ 206.1305 18.824 114864 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 236.1049 12.923 10444113 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 236.1046 12.92 10444113 INDOLE-3-ACETALDEHYDE (M+H)+ 159.0688 1.886 800 INDOLE-3-ACETIC ACID (M+H)+ 175.0625 8.332 802 INDOLE-3-ACETIC ACID (M+NA)+ 175.0631 8.334 802 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1467 2.838 168379 ISOLEUCINE (M+H)+ 131.0946 1.607 6306 ISOLEUCINE (M+NA)+ 131.0932 1.555 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1622 4.612 169235 KYNURENIC ACID (M+H)+ 189.0434 4.933 3845 KYNURENINE (M+H)+ 208.0842 2.234 161166 KYNURENINE (M+NA)+ 208.0844 2.23 161166 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0847 3.634 16217285 LAUROYLCARNITINE (M+H)+ 343.27 17.776 168381 LUMICHROME (M+NA)+ 242.0804 10.914 5326566 LYSINE (M+H)+ 146.1054 0.588 5962 METHIONINE (M+H)+ 149.0512 1.046 6137 METHYL INDOLE-3-ACETATE (M+H)+ 189.0791 11.6 74706 METHYL INDOLE-3-ACETATE (M+NA)+ 189.079 11.599 74706 METHYL JASMONATE (M+H)+ 224.1384 15.909 5281929 MYRISTOYLCARNITINE (*) (M+H)+ 371.2992 19.819 3413344 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0527 0.898 65249 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0911 7.613 74839 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0992 7.82 13017 N-CYCLOHEXYLFORMAMIDE (M+NA)+ 127.0997 7.82 13017 N-METHYL-GLUTAMIC ACID (M+NA)+ 161.0698 1.929 439377 NAPROXEN (M+H)+ 230.0941 15.715 156391 NAPROXEN (M+NA)+ 230.0938 15.706 156391 NICOTINAMIDE (M+H)+ 122.0472 1.177 936 OCTENOYLCARNITINE (*) M+ 286.2015 9.622 71464472 OLEAMIDE (M+H)+ 281.27 22.657 5283387 OLEIC ACID (M+H)+ 282.2538 22.469 445639 OLEIC ACID (M+NA)+ 282.2558 22.51 445639 OLEOYL-GLYCEROL (M+H)+ 356.293 22.747 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2927 22.747 5319879 OMEPRAZOLE (M+H)+ 345.1147 11.09 4594 OMEPRAZOLE SULFONE (2M+NA)+ 361.1086 12.255 145900 OMEPRAZOLE SULFONE (M+H)+ 361.1095 12.262 145900 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 327.0942 2.292 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 327.0953 2.291 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 327.0952 2.288 83944 PANTOTHENIC ACID (M+H)+ 219.11 3.246 6613 PANTOTHENIC ACID (M+NA)+ 219.1106 3.239 6613 PHENYLALANINE (M+H)+ 165.0765 2.491 6140 PHENYLALANINE (M+NA)+ 165.0758 2.531 6140 PROLINE (M+H)+ 115.0636 0.751 145742 PROLINE (M+NA)+ 115.0657 0.76 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1309 1.703 107738 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1214 1.574 439155 SALICYLURIC ACID (M+H)+ 195.0566 6.197 10253 SALICYLURIC ACID (M+NA)+ 195.0545 6.186 10253 SEBACIC ACID (M+NA)+ 202.1222 12.888 5192 SEROTONIN (M+H)+ 176.1006 1.799 5202 SUBERIC ACID (M+NA)+ 174.0913 8.175 10457 TETRADECENOYLCARNITINE (*) M+ 370.2959 18.912 22833575 THEOBROMINE (M+H)+ 180.0644 3.518 5429 THEOBROMINE (M+NA)+ 180.0636 3.497 5429 THEOPHYLLINE (M+H)+ 180.0645 4.403 2153 THEOPHYLLINE (M+NA)+ 180.0644 4.448 2153 THYROXINE (M+H)+ 776.6848 16.244 5819 TRYPTOPHAN (M+H)+ 204.0887 3.634 6305 TRYPTOPHAN (M+NA)+ 204.0885 3.589 6305 TYROSINE (M+H)+ 181.0737 1.367 6057 TYROSINE (M+NA)+ 181.072 1.371 6057 URIC ACID (M+H)+ 168.0273 1.089 1175 URIDINE (M+NA)+ 244.0694 1.374 6029 VALINE (M+H)+ 117.0795 0.942 6287 VALINE (M+NA)+ 117.0773 0.943 6287 ZEATIN [ISTD] (M+H)+ 219.1118 3.951 449093 METABOLITES_END #END