Mercurial > repos > fgiacomoni > bank_inhouse
diff test-data/outFull_test3.tabular @ 1:52798007c6b2 draft default tip
Master branch Updating - - Fxx
| author | fgiacomoni |
|---|---|
| date | Thu, 24 Jan 2019 10:02:05 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/outFull_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1673 @@ +name namecustom mz mzmin mzmax rt rtmin rtmax DELTA_mass(0.005Da)_BiH_OrbiBankPos MASS_Result_BiH_OrbiBankPos DELTA_RT(2)_BiH_OrbiBankPos RT_Result_BiH_OrbiBankPos _BiH_OrbiBankPos _BiH_OrbiBankPos Name_BiH_OrbiBankPos M_BiH_OrbiBankPos composition M+H_BiH_OrbiBankPos Mth M+H_BiH_OrbiBankPos % intensit?_BiH_OrbiBankPos TR_BiH_OrbiBankPos Mexp_BiH_OrbiBankPos Delta ppm_BiH_OrbiBankPos +M51T44 M50.5155T0.73 50.5155205 50.51522662 50.51574949 0.732511662 0.716149734 0.751981444 no results found +M53T44 M53.0183T0.73 53.01826709 53.01811499 53.01849005 0.732748979 0.72243508 0.744552374 no results found +M54T44_1 M53.5189T0.73_1 53.51892313 53.51867391 53.51930248 0.732272646 0.719491038 0.751110763 no results found +M54T44_2 M54.0171T0.73_2 54.0170892 54.01683854 54.01745353 0.732699444 0.720733216 0.747480729 no results found +M55T55 M55.0175T0.92 55.01752664 55.01718556 55.01781686 0.916250559 0.903662245 1.428085641 no results found +M55T71 M55.0539T1.19 55.05392711 55.05375014 55.05409554 1.190504893 1.179344096 1.285172097 no results found +M56T72 M56.0492T1.2 56.04919616 56.04893892 56.04942867 1.203502701 1.194863486 1.388593685 no results found +M58T58 M58.0648T0.97 58.06481402 58.06459248 58.0650399 0.97424725 0.963006562 1.526438306 0.00031598 58.06513 0.97424725 0.27575275 1.25 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) [M+H-CH2O2]+ C3 H8 N 58.06513 20.4 1.25 58.06501 -2.067 +M58T58 M58.0648T0.97 58.06481402 58.06459248 58.0650399 0.97424725 0.963006562 1.526438306 0.00031598 58.06513 0.97424725 0.29575275 1.27 37 671 2-Aminoisobutyric acid (2-Methylalanine) [M+H-CH2O2]+ C3 H8 N 58.06513 8.94 1.27 58.06539 4.478 +M60T483 M60.0805T8.05 60.08047202 60.08027504 60.08071415 8.046873816 8.034464524 8.058436898 no results found +M61T57 M61.0393T0.95 61.03933248 61.03916877 61.03957004 0.951392783 0.085560054 1.779005364 no results found +M62T44_3 M62.0235T0.73_3 62.02349536 62.02335895 62.02366454 0.731958222 0.725030324 0.7438605 no results found +M62T57 M62.0427T0.95 62.04269848 62.0362047 62.04290119 0.948007229 0.93271352 1.093255494 no results found +M63T44_1 M62.5241T0.73_1 62.5241145 62.52397307 62.52428626 0.732382417 0.722813971 0.745397467 no results found +M63T44_3 M63.0223T0.73_3 63.02234513 63.02217158 63.02250075 0.732418975 0.724570916 0.745198502 no results found +M66T44 M66.0185T0.73 66.01854141 66.01841075 66.01870749 0.731644463 0.722813971 0.742195941 no results found +M67T44 M67.0213T0.73 67.02125277 67.02110752 67.0214186 0.731939386 0.724001161 0.744259919 no results found +M68T44_3 M68.0199T0.73_3 68.0198844 68.00725918 68.0200733 0.733017463 0.720400404 0.747218162 no results found +M69T711 M69.0696T11.84 69.06960696 69.0690039 69.06989424 11.8434053 11.1907271 11.86032596 no results found +M69T72 M69.0696T1.21 69.06960366 69.06939703 69.06976586 1.207488583 1.196260749 1.274302785 no results found +M70T59 M70.0649T0.99 70.06486297 70.06466651 70.06504523 0.989813847 0.767940706 1.217103158 no results found +M71T44_4 M71.0289T0.73_4 71.02885559 71.02873275 71.029007 0.731977058 0.294413793 0.744259919 no results found +M72T44_1 M71.5294T0.73_1 71.52936931 71.52918935 71.52957019 0.73201238 0.721638193 0.744784521 no results found +M72T44_4 M72.0277T0.73_4 72.0277046 72.02753093 72.02784846 0.731977058 0.724810079 0.743990301 no results found +M72T72 M72.0805T1.19 72.080525 72.08039149 72.08067965 1.192687703 1.000156942 1.289352299 0.0002509 72.0807759 1.192687703 0.137312297 1.33 4 30 Valine [M+H-CH2O2]+ C4 H10 N 72.0807759 10.88 1.33 72.08085 1.028 +M72T72 M72.0805T1.19 72.080525 72.08039149 72.08067965 1.192687703 1.000156942 1.289352299 0.000255 72.08078 1.192687703 0.192687703 1 3 82 Putrescine frag [M+H-NH3]+ C4 H10 N 72.08078 7.02 1 72.08067 -1.526 +M73T66 M73.0282T1.1 73.02816318 73.02795386 73.02847839 1.098634801 0.907673265 1.23497547 no results found +M73T71 M73.0839T1.19 73.08392969 73.08377351 73.08407067 1.191520242 1.181976652 1.404632594 no results found +M74T44_1 M73.5315T0.73_1 73.53153658 73.53139995 73.53172616 0.729105329 0.086291561 0.739152828 no results found +M74T72 M74.0234T1.2 74.02344902 74.02326119 74.02359492 1.199564501 1.181976652 1.302407521 no results found +M74T44_2 M74.0323T0.73_2 74.03227879 74.03215773 74.03242128 0.72963971 0.716853215 0.738824066 no results found +M75T44_2 M74.5304T0.73_2 74.53041274 74.53030253 74.53056057 0.729580112 0.716853215 0.739152828 no results found +M76T44 M76.0267T0.73 76.02667257 76.02632911 76.02699307 0.732560586 0.720438811 0.745814788 no results found +M76T72 M76.0391T1.2 76.03912315 76.0388864 76.03931762 1.201514537 1.182584706 1.336890236 0.00018685 76.03931 1.201514537 0.081514537 1.12 7 19 Glycine C2H5O2N C2H6O2N 76.03931 1.12 76.03942 1.447 +M76T72 M76.0391T1.2 76.03912315 76.0388864 76.03931762 1.201514537 1.182584706 1.336890236 0.00018685 76.03931 1.201514537 0.328485463 1.53 22 308 N-Acetylglycine C2 H6 O2 N 76.03931 73.12 1.53 76.03937 0.789 +M80T44_2 M80.0343T0.73_2 80.03428949 80.0341001 80.0344315 0.731932421 0.723006405 0.743732081 no results found +M81T44_1 M80.534T0.73_1 80.53402889 80.53341377 80.53443297 0.731935903 0.718284222 0.748143937 no results found +M82T44_2 M82.0137T0.73_2 82.01371157 82.0135255 82.02210154 0.731008218 0.288157229 0.743255953 no results found +M83T44_2 M82.537T0.73_2 82.53704 82.53691348 82.53750813 0.729864648 0.070188335 0.740223688 no results found +M83T52 M82.9447T0.86 82.94472992 82.94456546 82.94492902 0.860122713 0.846716085 1.124898977 no results found +M83T44_4 M83.0377T0.73_4 83.03770321 83.03753865 83.03785133 0.730994904 0.721589197 0.741936492 no results found +M83T58 M83.0603T0.97 83.06026508 83.06008406 83.06049305 0.96565433 0.953131759 0.980973397 no results found +M84T44_2 M83.5359T0.73_2 83.53594503 83.53573564 83.53611657 0.730994904 0.655987507 0.740696921 no results found +M84T44_3 M84.0113T0.73_3 84.01130645 84.0111322 84.02286471 0.73250708 0.297259775 0.745397467 no results found +M84T72 M84.0807T1.2 84.08066016 84.08046753 84.08092877 1.195085609 1.001685679 1.319658097 0.00011574 84.0807759 1.195085609 0.134914391 1.33 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 +M84T46 M84.0807T0.77 84.08066556 84.08051681 84.08084464 0.768295039 0.581282435 0.781532903 0.00011034 84.0807759 0.768295039 0.561704961 1.33 48 728 N6-Acetyl-L-lysine M+H-C3H7O3N]+ C5 H10 N 84.0807759 15.87 1.33 84.08085 0.881 +M85T55 M85.0283T0.92 85.02831867 85.02811739 85.02852614 0.918776926 0.90262104 1.336890236 no results found +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 0.543968545 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 0.756031455 3.27 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 1.076031455 3.59 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002512 86.096426 2.513968545 1.483968545 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +M86T151 M86.0964T2.51 86.09640088 86.09619561 86.09661749 2.513968545 2.443714957 3.034403481 0.00002912 86.09643 2.513968545 1.056031455 3.57 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 0.233960297 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 1.066039703 3.27 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 30.89 3.27 86.0965 0.86 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 1.386039703 3.59 4 34 Leucine [M+H-CH2O2]+ C5 H12 N 86.096426 22.6 3.59 86.09645 0.279 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002286 86.096426 2.203960297 1.173960297 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +M86T132 M86.0964T2.2 86.09640314 86.09622369 86.09660825 2.203960297 2.157348219 2.262266456 0.00002686 86.09643 2.203960297 1.366039703 3.57 41 1003 L-Norleucine [M+H-CH2O2]+ C5 H12 N 86.09643 35.28 3.57 86.09653 1.161 +M86T72 M86.0963T1.21 86.09633857 86.09618505 86.09649794 1.205757446 1.02753632 1.725760383 0.00008743 86.096426 1.205757446 0.764242554 1.97 2 25 Isoleucine frag [M+H-CH2O2]+ C5 H12 N 86.096426 31.61 1.97 86.0965 0.86 +M86T72 M86.0963T1.21 86.09633857 86.09618505 86.09649794 1.205757446 1.02753632 1.725760383 0.00008743 86.096426 1.205757446 0.175757446 1.03 6 78 Cadaverin frag [M+H-NH3]+ C5 H12 N 86.096426 100 1.03 86.09647 0.511 +M87T711 M87.0804T11.84 87.08037932 87.07963157 87.08066623 11.84262257 11.82033774 11.86066192 no results found +M87T150 M87.0998T2.49 87.09981135 87.09959342 87.1000931 2.494262456 1.968749368 3.051630633 no results found +M87T72 M87.0997T1.21 87.0997499 87.09958378 87.09991258 1.205414623 1.195681321 1.497789312 no results found +M91T50 M90.9766T0.83 90.97655473 90.97643519 90.97667273 0.826424915 0.813456778 0.83335337 no results found +M91T72 M91.0389T1.2 91.03889216 91.03872871 91.0390891 1.201499315 1.186699744 1.41087042 no results found +M91T503 M91.0542T8.38 91.05422974 91.05376742 91.0546336 8.379457858 8.364507122 8.394073713 0.00000026 91.05423 8.379457858 0.990542142 9.37 32 1033 3-Methylhippuric acid (meta-Methylhippuric acid) [M+H-C3 H5 O3 N]+ C7 H7 91.05423 36.18 9.37 91.05429 0.659 +M92T44_2 M91.5426T0.73_2 91.54256279 91.54240369 91.54277264 0.731105241 0.719619038 0.740223688 no results found +M92T44_4 M92.0422T0.73_4 92.04223131 92.04170109 92.04266365 0.730426367 0.719190073 0.741649227 no results found +M93T44_2 M92.5414T0.73_2 92.54143846 92.54117204 92.54164932 0.731001561 0.71907488 0.743036275 no results found +M93T50 M92.9809T0.83 92.98087971 92.98067672 92.98628673 0.829214089 0.716853215 0.839011855 no results found +M95T1089 M95.0856T18.15 95.08556421 95.08469332 95.08609146 18.14711592 17.75127901 18.34476003 no results found +M97T54 M97.0287T0.91 97.02866339 97.02835582 97.02918745 0.906906113 0.71480319 1.051919338 no results found +M103T44_1 M102.5529T0.73_1 102.5529262 102.5525005 102.5534304 0.72731488 0.71060521 0.743224753 no results found +M103T379 M103.0547T6.31 103.0546944 103.0540088 103.0550394 6.31384122 6.295430393 6.583060824 no results found +M104T72 M104.0532T1.2 104.053163 104.0527859 104.0536414 1.201962596 1.185349378 1.756951144 no results found +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.185790668 1.16 2 88 ?-aminobutyric acid C4H9NO2 C4 H10 O2 N 104.07061 100 1.16 104.07067 0.577 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.265790668 1.24 32 487 DL-3-Aminoisobutyric acid C4H9NO2 C4H10NO2 104.07061 100 1.24 104.07046 -1.441 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.285790668 1.26 34 727 N,N-Dimethylglycine C4H9NO2 C4H10NO2 104.07061 1.26 104.07074 1.249 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.275790668 1.25 36 974 L-2-Aminobutyric acid (L-?-Aminobutyric acid) C4H9NO2 C4H10NO2 104.07061 100 1.25 104.07075 1.345 +M104T58 M104.071T0.97 104.0709593 104.0707344 104.0711663 0.974209332 0.882301733 1.377380153 0.0003493 104.07061 0.974209332 0.295790668 1.27 37 671 2-Aminoisobutyric acid (2-Methylalanine) C4H9NO2 C4H10NO2 104.07061 100 1.27 104.07071 0.961 +M104T53 M104.1073T0.88 104.1073413 104.1069582 104.1075372 0.882282894 0.865913422 1.225418306 no results found +M105T44_1 M105.0039T0.73_1 105.0038616 105.0035529 105.0042138 0.732382417 0.719670589 0.746202325 no results found +M105T504 M105.0339T8.41 105.0338573 105.0333108 105.0342504 8.407256522 8.39241126 8.43971505 no results found +M107T50 M106.9508T0.83 106.9507877 106.950593 106.9509195 0.831829239 0.811885833 0.839011855 no results found +M109T50 M108.9488T0.83 108.9487839 108.948377 108.9614225 0.831173263 0.729752055 0.842822022 no results found +M109T55 M109.0284T0.91 109.0284379 109.0282036 109.0287272 0.914924254 0.89849849 1.096084391 0.0000279 109.02841 0.914924254 0.385075746 1.3 56 596 p-Benzoquinone C6H4O2 C6H5O2 109.02841 1.3 109.0286 1.743 +M110T44_2 M110.0085T0.73_2 110.0085412 110.0081043 110.0087629 0.728326425 0.06975948 0.736305359 no results found +M111T44_1 M111.0097T0.73_1 111.0097231 111.0095385 111.0099035 0.728541649 0.7140022 0.736248417 no results found +M112T44_1 M111.5578T0.73_1 111.5578035 111.5573578 111.5582554 0.728430002 0.713509976 0.737858694 no results found +M112T44_2 M112.0061T0.73_2 112.0060947 111.9945133 112.0062804 0.728405124 0.713713896 1.20028094 no results found +M113T72_1 M113.0209T1.2_1 113.0208604 113.0205096 113.0346765 1.204136132 1.181783669 1.564268802 no results found +M114T57 M114.0661T0.95 114.0660852 114.0658655 114.0662767 0.948372485 0.931222802 0.976448001 0.0001048 114.06619 0.948372485 0.251627515 1.2 36 997 Creatinine C4H7N3O C4H8N3O 114.06619 1.2 114.06601 -1.578 +M115T59 M115.0169T0.99 115.0169462 115.0169429 115.0169551 0.985069604 0.86853194 0.987651933 no results found +M115T57 M115.0694T0.95 115.0693528 115.0691206 115.0696085 0.948488808 0.935208397 1.102772708 no results found +M115T46 M115.0866T0.77 115.0865517 115.0863245 115.0868958 0.769320286 0.762019057 0.788807854 no results found +M116T59 M116.0706T0.98 116.0705711 116.0703612 116.0709954 0.982326636 0.418500791 1.533368142 0.0000339 116.070605 0.982326636 0.077673364 1.06 13 136 5-Hydroxylysine [M+H-CH5ON]+ C5 H10 O2 N 116.070605 41.29 1.06 116.07072 0.991 +M116T59 M116.0706T0.98 116.0705711 116.0703612 116.0709954 0.982326636 0.418500791 1.533368142 0.0000389 116.07061 0.982326636 0.307673364 1.29 7 21 Proline C5H9NO2 C5H10NO2 116.07061 1.29 116.07059 -0.172 +M117T59 M117.0739T0.98 117.0739457 117.0736861 117.074127 0.983670517 0.973970387 1.239771792 no results found +M119T72 M119.0493T1.2 119.0493333 119.0449593 119.0498125 1.201745095 0.930142256 1.217318983 no results found +M119T71 M119.0896T1.18 119.0896123 119.0893832 119.0898441 1.179683638 0.906609929 1.916858657 no results found +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329 120.06552 0.903394245 0.286605755 1.19 6 31 Threonine C4H9NO3 C4H10NO3 120.06552 100 1.19 120.06566 1.166 +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329 120.06552 0.903394245 0.246605755 1.15 9 20 L-Homoserine C4H9NO3 C4H10NO3 120.06552 100 1.15 120.06561 0.75 +M120T54 M120.0655T0.9 120.0654871 120.0651903 120.0657794 0.903394245 0.87976542 1.400966954 0.0000329 120.06552 0.903394245 0.296605755 1.2 42 471 D-allo-Threonine C4H9NO3 C4H10NO3 120.06552 100 1.2 120.06563 0.916 +M120T379 M120.0808T6.31 120.080829 120.0802759 120.081206 6.312471286 5.751584427 6.583060824 0.000053 120.080776 6.312471286 0.167528714 6.48 8 27 Phenylalanine [M+H-CH2O2]+ C8 H10 N 120.080776 100 6.48 120.08076 -0.133 +M120T188 M120.0808T3.13 120.0808169 120.0805092 120.0810384 3.131370806 2.567454841 4.00389628 no results found +M121T57 M121.0719T0.94 121.0719303 121.0712581 121.0723493 0.943010977 0.750163862 2.785677794 no results found +M121T379 M121.0842T6.31 121.0841766 121.0836054 121.0846506 6.312312159 5.733805035 6.583060824 no results found +M123T72 M123.0442T1.2 123.0442355 123.0438976 123.0554021 1.201966358 1.18980647 1.221205891 no results found +M124T43 M124.0242T0.72 124.0242432 124.0239279 124.0245221 0.724883529 0.713114707 0.733886843 no results found +M125T710 M125.096T11.84 125.0959669 125.0955454 125.09645 11.83846999 11.81100914 11.85606521 no results found +M127T55 M127.0389T0.91 127.0389127 127.0380613 127.0395561 0.914222408 0.897378747 1.541460742 no results found +M128T44_2 M128.0195T0.73_2 128.0194748 128.0190625 128.0196903 0.729090556 0.713713896 0.737871985 no results found +M128T619 M128.0253T10.32 128.0253397 128.0248842 128.0257595 10.31785716 10.30448362 10.33371558 no results found +M129T58 M129.0658T0.96 129.0657956 129.065536 129.0660399 0.961916681 0.946901857 1.367917454 no results found +M130T456 M130.0651T7.6 130.0651076 130.0644977 130.065529 7.602533929 7.265797982 7.659595904 0.0000184 130.065126 7.602533929 1.877466071 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C4H7O3N]+ C9 H8 N 130.065126 21.36 9.48 130.0652 0.569 +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 0.0001228 132.07676 0.978622123 0.311377877 1.29 25 694 Creatine C4H9N3O2 C4H10N3O2 132.07676 1.29 132.07661 -1.136 +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 0.0041428 132.08078 0.978622123 0.331377877 1.31 32 665 (-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 33.12 1.31 132.08061 -1.287 +M132T59 M132.0766T0.98 132.0766372 132.0651296 132.0769367 0.978622123 0.880719236 1.715781307 0.0041428 132.08078 0.978622123 0.341377877 1.32 36 910 (+-)-Nicotine [M+H-CH5N]+ C9 H10 N 132.08078 32.03 1.32 132.0807 -0.606 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001076 132.10191 2.508981068 1.128981068 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001076 132.10191 2.508981068 1.061018932 3.57 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001076 132.10191 2.508981068 1.338981068 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001176 132.10192 2.508981068 0.538981068 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001176 132.10192 2.508981068 0.761018932 3.27 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 +M132T151 M132.1018T2.51 132.1018024 132.1015389 132.1020655 2.508981068 2.426441722 3.311154633 0.0001176 132.10192 2.508981068 1.081018932 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001097 132.10191 2.198687547 0.818687547 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001097 132.10191 2.198687547 1.371312453 3.57 41 1003 L-Norleucine C6H12NO2 C6H13NO2 132.10191 100 3.57 132.10199 0.606 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001097 132.10191 2.198687547 1.028687547 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001197 132.10192 2.198687547 0.228687547 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001197 132.10192 2.198687547 1.071312453 3.27 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 3.27 132.10193 0.076 +M132T132 M132.1018T2.2 132.1018003 132.1015891 132.1020287 2.198687547 2.132992742 2.264514712 0.0001197 132.10192 2.198687547 1.391312453 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 0.0000155 132.10191 1.202033009 0.177966991 1.38 33 993 6-Aminocaproic acid C6H13NO2 C6H14NO2 132.10191 1.38 132.10187 -0.303 +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 0.0000155 132.10191 1.202033009 0.032033009 1.17 65 817 Triethanolamine ou Trolamine (Biafine ou excipient cosmetique)[M+H-H2O]+ C6 H14 O2 N 132.10191 24.75 1.17 132.10194 0.227 +M132T72 M132.1019T1.2 132.1018945 132.1016115 132.1021398 1.202033009 0.88122895 1.698546932 0.0000255 132.10192 1.202033009 0.767966991 1.97 2 25 Isoleucine C6H13NO2 C6 H14 O2 N 132.10192 100 1.97 132.10193 0.076 +M133T59 M133.0798T0.98 133.0798295 133.079487 133.0802017 0.980012004 0.964471289 0.993302341 no results found +M133T46 M133.0971T0.77 133.0971227 133.096862 133.0973549 0.767049589 0.76066411 0.779960941 0.0000173 133.09714 0.767049589 0.292950411 1.06 13 136 5-Hydroxylysine [M+H-CH2O]+ C5 H13 O2 N2 133.09714 100 1.06 133.09714 0 +M133T46 M133.0971T0.77 133.0971227 133.096862 133.0973549 0.767049589 0.76066411 0.779960941 0.0000353 133.097158 0.767049589 0.292950411 1.06 13 163 Ornithine C5H12N2O2 C5H13N2O2 133.097158 1.06 133.09714 -0.135 +M133T149 M133.1052T2.49 133.1051619 133.1048465 133.1054452 2.488454501 2.132992742 3.017168711 no results found +M133T72 M133.1053T1.2 133.1052524 133.1049607 133.1054775 1.201962596 1.18980647 1.497789312 no results found +M134T499 M134.0599T8.32 134.0599254 134.0541415 134.0603816 8.322583587 8.300899211 8.806834037 0.0001146 134.06004 8.322583587 0.337416413 8.66 47 1148 5-Hydroxyindole C8H7NO C8H8NO 134.06004 8.66 134.06 -0.298 +M134T499 M134.0599T8.32 134.0599254 134.0541415 134.0603816 8.322583587 8.300899211 8.806834037 0.0001546 134.06008 8.322583587 0.297416413 8.62 21 297 4-Hydroxyindole C8H7NO C8H8NO 134.06008 8.62 134.06001 -0.522 +M134T58 M134.0811T0.97 134.0810971 134.0807227 134.08149 0.966201835 0.948184199 1.216213807 no results found +M135T596 M134.5463T9.94 134.5462651 134.5459372 134.5467762 9.940837574 9.924642069 9.957814725 no results found +M136T57 M136.048T0.95 136.0480083 136.0422204 136.0482801 0.946226174 0.930898808 1.132470882 no results found +M136T72 M136.0758T1.2 136.0757889 136.0753567 136.0762163 1.201020795 1.18980647 1.226849759 0.0000979 136.075691 1.201020795 1.048979205 2.25 7 36 Tyrosine [M+H-CH2O2]+ C8 H10 O N 136.075691 18.19 2.25 136.07578 0.654 +M137T347 M137.0457T5.78 137.0456859 137.0452181 137.0462171 5.778880122 5.733442802 6.194929943 0.0001011 137.045787 5.778880122 0.401119878 6.18 6 54 Inosine frag [M+H-C5H8O4]+ C5 H5 O N4 137.045787 100 6.18 137.04576 -0.197 +M138T62 M137.5972T1.03 137.5971647 137.5968074 137.597437 1.032381743 1.014814986 1.171062054 no results found +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.330638673 1.31 28 748 Trigonelline C7H7NO2 C7H8NO2 138.05496 1.31 138.0548 -1.159 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.340638673 1.32 36 988 2-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.32 138.05482 -1.014 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.320638673 1.3 38 1009 4-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 100 1.3 138.05482 -1.014 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0008618 138.05496 0.979361327 0.380638673 1.36 39 1012 3-Pyridylacetic acid C7H7NO2 C7H8NO2 138.05496 1.36 138.05495 -0.072 +M138T59 M138.0541T0.98 138.0540982 138.0488684 138.0548538 0.979361327 0.964471289 1.474773123 0.0009018 138.055 0.979361327 0.260638673 1.24 40 979 3,5-Dihydroxy-phenylglycine [M+H-CH2O2]+ C7 H8 O2 N 138.055 8.3 1.24 138.05499 -0.072 +M143T472 M142.5437T7.86 142.5437466 142.5432452 142.5441711 7.860003282 7.735799185 7.918079734 no results found +M143T634 M143.054T10.57 143.0539944 143.0531838 143.0546052 10.56914617 10.54742013 10.68129351 no results found +M144T596 M143.5516T9.94 143.5515874 143.5511833 143.5520279 9.940685158 9.927729279 9.957814725 no results found +M144T62 M144.1018T1.04 144.1018435 144.1014345 144.1021618 1.040873686 1.018102172 1.511834846 0.0000565 144.1019 1.040873686 1.969126314 3.01 40 1011 1-Aminocyclohexanecarboxylic acid C7H13NO2 C7H14NO2 144.1019 100 3.01 144.10201 0.763 +M144T62 M144.1018T1.04 144.1018435 144.1014345 144.1021618 1.040873686 1.018102172 1.511834846 0.0000665 144.10191 1.040873686 0.299126314 1.34 47 1110 Stachydrine C7H13NO2 C7H14NO2 144.10191 1.34 144.10171 -1.388 +M145T55 M145.0494T0.91 145.0494306 145.049016 145.0497337 0.911518218 0.897378747 1.353607281 0.0001044 145.049535 0.911518218 0.368481782 1.28 4 113 Alpha-D-Aminoadipic acid [M+H-NH3]+ C6 H9 O4 145.049535 19.36 1.28 145.04964 0.724 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0001329 146.06004 7.602852565 1.392852565 6.21 4 50 L-Kynurenine[M+H-CH5NO2]+ C9 H8 O N 146.06004 27.37 6.21 146.06007 0.205 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0001329 146.06004 7.602852565 0.597147435 8.2 17 239 5-Hydroxyindoleacetic acid [M+H-NH3]+ C9 H8 O N 146.06004 100 8.2 146.06006 0.137 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0001329 146.06004 7.602852565 0.267147435 7.87 57 615 Quinaldic acid [M+HCO]+ C9 H8 O N 146.06004 64.6 7.87 146.06007 0.205 +M146T456 M146.0602T7.6 146.0601729 146.0593703 146.060973 7.602852565 7.365952807 7.659595904 0.0032371 146.06341 7.602852565 0.567147435 8.17 22 318 N-Acetyl-D-penicillamine [M+H-CH2O2]+ C6 H12 O N S 146.06341 8.17 146.06348 0.479 +M146T72 M146.0811T1.21 146.081126 146.0807244 146.081534 1.20581414 0.764428195 1.732994434 no results found +M146T60 M146.1174T0.99 146.1174404 146.1065273 146.1177729 0.993861259 0.979072439 1.194058093 no results found +M146T424 M146.1175T7.06 146.1174625 146.1167751 146.1179718 7.061041894 6.651068977 7.194597361 no results found +M147T46 M147.1127T0.77 147.1127462 147.1125023 147.1208486 0.767426044 0.76066411 0.997302725 0.0000638 147.11281 0.767426044 0.302573956 1.07 5 23 Lysine C6H14N2O2 C6H15N2O2 147.11281 30.6 1.07 147.11275 -0.408 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0000867 148.06044 0.914191863 0.275808137 1.19 3 128 D-Glutamate C5H9NO4 C5H10NO4 148.06044 100 1.19 148.06051 0.473 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0000867 148.06044 0.914191863 0.505808137 1.42 37 955 N-Acetyl-DL-serine C5H9NO4 C5H10NO4 148.06044 100 1.42 148.06045 0.068 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0001267 148.06048 0.914191863 0.215808137 1.13 15 222 L-Glutamic acid C5H9NO4 C5H10NO4 148.06048 100 1.13 148.06035 -0.878 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0001267 148.06048 0.914191863 0.265808137 1.18 19 270 N-Methyl-D-aspartic acid (NMDA) C5H9NO4 C5H10NO4 148.06048 1.18 148.06035 -0.878 +M148T55 M148.0604T0.91 148.0603533 148.0597691 148.0609116 0.914191863 0.807372801 1.190405355 0.0001267 148.06048 0.914191863 0.355808137 1.27 26 734 O-Acetyl-L-serine C5H9NO4 C5H10NO4 148.06048 1.27 148.06052 0.27 +M148T71 M148.0968T1.19 148.0967789 148.0963982 148.0971259 1.186633969 0.880643261 1.859759639 no results found +M149T379 M149.0596T6.31 149.0596317 149.0589226 149.0601285 6.309661339 5.680489194 6.583060824 no results found +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.003298 150.054955 1.206570835 0.113429165 1.32 18 255 Pyridoxal [M+H-H2O]+ C8 H8 O2 N 150.054955 100 1.32 150.05498 0.167 +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.003298 150.054955 1.206570835 0.143429165 1.35 44 1130 4-Carboxyphenylglycine [M+H-CH2O2]+ C8 H8 O2 N 150.054955 46.98 1.35 150.05492 -0.233 +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.000077 150.05833 1.206570835 0.473429165 1.68 8 28 Methionine C5H11NO2S C5H12NO2S 150.05833 100 1.68 150.05824 -0.6 +M150T72 M150.0583T1.21 150.058253 150.0577282 150.0585732 1.206570835 1.181323491 1.756951144 0.000077 150.05833 1.206570835 0.603429165 1.81 45 1095 S-ethyl-L-cysteine C5H11NO2S C5H12NO2S 150.05833 23.61 1.81 150.05835 0.133 +M151T43 M151.0352T0.72 151.0351545 151.0348849 151.0354502 0.723329081 0.554651754 0.736836321 0.0038455 151.039 0.723329081 0.516670919 1.24 40 1029 4-Hydroxy-D-phenylglycine [M+H-NH3]+ C8 H7 O3 151.039 100 1.24 151.03899 -0.066 +M151T43 M151.0352T0.72 151.0351545 151.0348849 151.0354502 0.723329081 0.554651754 0.736836321 0.0038455 151.039 0.723329081 0.516670919 1.24 40 979 3,5-Dihydroxy-phenylglycine [M+H-NH3O]+ C8 H7 O3 151.039 100 1.24 151.03896 -0.265 +M152T634 M152.0164T10.57 152.0164196 152.0160819 152.0168474 10.56871511 10.54876091 10.58443372 no results found +M152T43_2 M152.0366T0.72_2 152.0366063 152.0363008 152.0368814 0.724614761 0.710217846 0.732966539 no results found +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001276 152.0706 1.288550935 0.361449065 1.65 40 982 2-Phenylglycine C8H9NO2 C8H10NO2 152.0706 100 1.65 152.07057 -0.197 +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001326 152.070605 1.288550935 0.131449065 1.42 17 232 Pyridoxine [M+H-H2O]+ C8 H10 O2 N 152.070605 43.22 1.42 152.07068 0.493 +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001376 152.07061 1.288550935 0.421449065 1.71 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 32.12 1.71 152.07066 0.329 +M152T77 M152.0705T1.29 152.0704724 152.0701211 152.0707537 1.288550935 1.240308227 1.523802734 0.0001376 152.07061 1.288550935 1.301449065 2.59 22 268 3,4-Dihydroxy-L-phenylalanine (L-Dopa) [M+H-CH2O2]+ C8 H10 O2 N 152.07061 30.02 2.59 152.07066 0.329 +M153T43 M153.0328T0.72 153.032828 153.0325463 153.0404578 0.723991312 0.711651606 1.206570835 no results found +M153T72 M153.0658T1.2 153.0657637 153.0654158 153.0663833 1.202202546 1.000561811 1.62302212 no results found +M154T43 M154.0354T0.72 154.0353778 154.0348644 154.0360303 0.722405568 0.710664647 0.738024753 no results found +M155T47 M155.0791T0.79 155.0790662 155.0787006 155.0793869 0.790426082 0.78104521 0.80199492 no results found +M156T50 M156.0767T0.83 156.0767489 156.0763355 156.0771285 0.833807556 0.807996004 1.354815303 0.0000011 156.07675 0.833807556 0.266192444 1.1 5 22 Histidine C6H9N3O2 C6 H10 O2 N3 156.07675 100 1.1 156.07672 -0.192 +M157T596 M156.5595T9.93 156.559462 156.5589456 156.5601545 9.933603758 9.828796145 9.949056375 no results found +M157T710 M157.0697T11.84 157.069715 157.0692639 157.0701911 11.83773123 11.81563038 11.98448219 no results found +M158T459 M158.1175T7.66 158.1174918 158.1170536 158.1179889 7.657129716 7.625183769 7.673060144 no results found +M158T71 M158.1175T1.19 158.1175183 158.1171215 158.1180476 1.186780632 1.051163084 1.319658097 no results found +M159T55 M159.0764T0.92 159.0763615 159.07602 159.0768037 0.915895913 0.906087014 0.931570936 0.0000575 159.076419 0.915895913 0.294104087 1.21 8 91 L-Citrulline [M+H-NH3]+ C6 H11 O3 N2 159.076419 55.46 1.21 159.07642 0.006 +M159T456 M159.0916T7.6 159.0916138 159.0906173 159.0922169 7.598377645 7.374203945 7.659595904 0.0000612 159.091675 7.598377645 0.108377645 7.49 20 289 DL-Tryptophan [M+H-CH2O2]+ C10 H11 N2 159.091675 3.32 7.49 159.09164 -0.22 +M159T456 M159.0916T7.6 159.0916138 159.0906173 159.0922169 7.598377645 7.374203945 7.659595904 0.0000612 159.091675 7.598377645 1.881622355 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C3H4O3]+ C10 H11 N2 159.091675 33.7 9.48 159.09166 -0.094 +M160T503 M160.1331T8.39 160.1331224 160.1323298 160.1336578 8.385891589 8.039123605 8.407893301 no results found +M161T49_2 M161.1285T0.82_2 161.1284626 161.1279226 161.1366746 0.820765319 0.798674032 1.189098831 no results found +M163T55_1 M163.06T0.91_1 163.0600211 163.0594684 163.0603499 0.911697787 0.897378747 1.20252125 no results found +M163T498 M163.0991T8.3 163.0991004 163.0986958 163.0994464 8.303418289 8.283995485 8.323739141 no results found +M164T634 M163.5673T10.57 163.56732 163.5665093 163.5679854 10.57001024 10.53687583 10.67832978 no results found +M165T151 M165.0546T2.51 165.0545553 165.0540919 165.0549511 2.509510133 2.289197092 2.610901944 0.0000657 165.054621 2.509510133 0.259510133 2.25 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 +M165T151 M165.0546T2.51 165.0545553 165.0540919 165.0549511 2.509510133 2.289197092 2.610901944 0.0000657 165.054621 2.509510133 1.289510133 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 +M165T43 M165.0509T0.72 165.0508832 165.0505868 165.0512795 0.720107719 0.711058858 0.732868594 0.0037378 165.054621 0.720107719 1.529892281 2.25 7 36 Tyrosine [M+H-NH3]+ C9H9O3 165.054621 12.29 2.25 165.05473 0.66 +M165T43 M165.0509T0.72 165.0508832 165.0505868 165.0512795 0.720107719 0.711058858 0.732868594 0.0037378 165.054621 0.720107719 0.499892281 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic [M+H-NH3]+ C9 H9 O3 165.054621 100 1.22 165.05458 -0.248 +M166T596 M165.5648T9.93 165.5648269 165.5644187 165.5658292 9.934833173 9.840607911 9.94948171 no results found +M166T710 M166.075T11.84 166.0750172 166.0746195 166.0755253 11.83957014 11.82752283 11.85556481 no results found +M166T379 M166.0862T6.31 166.0861795 166.0854568 166.0866783 6.309715317 5.751584427 6.583060824 0.0000805 166.08626 6.309715317 0.170284683 6.48 8 27 Phenylalanine C9H11NO2 C9H12NO2 166.08626 95.63 6.48 166.08611 -0.903 +M166T188 M166.0862T3.13 166.0861863 166.0857806 166.0864734 3.134205867 2.518760848 3.646635561 0.0000687 166.086255 3.134205867 1.774205867 1.36 13 165 Epinephrine (Adrenaline) [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.36 166.08624 -0.09 +M166T188 M166.0862T3.13 166.0861863 166.0857806 166.0864734 3.134205867 2.518760848 3.646635561 0.0000687 166.086255 3.134205867 1.784205867 1.35 14 190 DL-normetanephrine [M+H-H2O]+ C9 H12 O2 N 166.086255 100 1.35 166.08618 -0.452 +M167T379 M167.0895T6.31 167.0895285 167.0887913 167.0900711 6.309813729 5.751584427 6.583060824 no results found +M167T188 M167.0895T3.13 167.0895316 167.0892182 167.0899413 3.126810602 2.567454841 3.712332349 no results found +M168T379 M168.0917T6.31 168.0916751 168.0911114 168.092465 6.310090531 6.286261082 6.583060824 no results found +M169T72 M169.0356T1.21 169.0355714 169.0351863 169.0358893 1.205164082 1.180526764 1.769898244 0.0000086 169.03558 1.205164082 0.634835918 1.84 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 1.84 169.03543 -0.887 +M169T72 M169.0356T1.21 169.0355714 169.0351863 169.0358893 1.205164082 1.180526764 1.769898244 0.0000086 169.03558 1.205164082 1.874835918 3.08 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 3.08 169.03564 0.355 +M169T471 M169.0858T7.85 169.08585 169.0848387 169.0863374 7.854381419 7.716046831 8.226970133 no results found +M170T715 M169.5492T11.92 169.54917 169.5486451 169.5497383 11.92340211 11.8960575 11.93701814 no results found +M170T710 M169.5943T11.84 169.5942874 169.5930214 169.5947332 11.83631424 11.81092007 11.85504459 no results found +M170T43 M170.0661T0.72 170.066114 170.0608795 170.0666828 0.723329081 0.708675278 0.881674764 no results found +M171T73_2 M171.0628T1.22_2 171.0628167 171.0623494 171.0632306 1.22070797 1.205410335 1.255599033 no results found +M171T596 M171.1015T9.94 171.1015108 171.1007415 171.1019391 9.936075582 9.919610796 9.949488682 0.0000602 171.101571 9.936075582 0.116075582 9.82 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 +M171T634 M171.1015T10.57 171.1015427 171.1010306 171.1022172 10.57391364 10.53889989 10.76277451 0.0000283 171.101571 10.57391364 0.75391364 9.82 21 295 Azelaic acid [M+H-H2O]+ C9 H15 O3 171.101571 100 9.82 171.10144 -0.766 +M171T710 M171.1016T11.84 171.1015631 171.1010645 171.1022164 11.8354332 11.81092007 11.98767643 0.0000369 171.1016 11.8354332 0.8145668 12.65 30 1030 Dimethyl suberate [M+H-CH4O]+ C9 H15 O3 171.1016 46.98 12.65 171.10152 -0.468 +M173T502 M172.5494T8.37 172.5494435 172.5489804 172.5501081 8.371800059 8.355647039 8.391985668 no results found +M173T634 M172.5726T10.57 172.572631 172.5722062 172.5730849 10.56810934 10.53889989 10.68160065 no results found +M176T417 M176.0739T6.95 176.073882 176.0731841 176.0744002 6.954484104 6.493040398 7.107767343 0.003272 176.07061 6.954484104 1.805515896 8.76 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 8.76 176.07053 -0.454 +M176T55 M176.1029T0.92 176.1029333 176.1026148 176.1032363 0.915556599 0.903662245 1.147092646 0.0000367 176.10297 0.915556599 0.294443401 1.21 8 91 L-Citrulline C6H13N3O3 C6H14N3O3 176.10297 100 1.21 176.10297 0 +M177T48 M177.061T0.79 177.0609941 177.0605752 177.0613593 0.792380461 0.780214408 0.800736837 0.0008359 177.06183 0.792380461 0.427619539 1.22 51 425 Allantoic acid C4H8N4O4 C4H9N4O4 177.06183 1.22 177.0618 -0.169 +M178T710_1 M177.583T11.84_1 177.5829873 177.5818896 177.5837433 11.83938604 11.81100914 12.04914326 no results found +M178T50 M178.0587T0.83 178.0587028 178.0532376 178.0591677 0.832427223 0.800266064 1.178573693 no results found +M178T710_2 M178.0847T11.84_2 178.0846791 178.0842798 178.0852014 11.83638732 11.81388154 11.8514368 no results found +M180T504 M180.0655T8.4 180.0654749 180.0646085 180.0660086 8.398456942 8.385293845 8.423790902 0.0000451 180.06552 8.398456942 0.058456942 8.34 2 117 Hippuric acid C9H9NO3 C9H10NO3 180.06552 1.66 8.34 180.06551 -0.056 +M180T504 M180.0655T8.4 180.0654749 180.0646085 180.0660086 8.398456942 8.385293845 8.423790902 0.0000451 180.06552 8.398456942 1.388456942 7.01 45 1127 3-succinoylpyridine C9H9NO3 C9H10NO3 180.06552 7.01 180.06538 -0.777 +M181T715_1 M181.0572T11.92_1 181.0571779 181.0566902 181.0575774 11.92338422 11.8950964 11.93775091 no results found +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000334 181.072 6.637720377 0.802279623 7.44 40 981 Theophylline C7H8N4O2 C7H9N4O2 181.072 7.44 181.07192 -0.442 +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000434 181.07201 6.637720377 0.822279623 7.46 27 358 paraxanthine C7H8N4O2 C7H9N4O2 181.07201 7.46 181.07187 -0.773 +M181T398 M181.072T6.64 181.0719666 181.0713776 181.0724727 6.637720377 6.492074945 6.724567952 0.0000434 181.07201 6.637720377 0.392279623 7.03 39 1004 Theobromine C7H8N4O2 C7H9N4O2 181.07201 7.03 181.07195 -0.331 +M181T715_2 M181.086T11.92_2 181.0859792 181.0851084 181.0864844 11.92017026 11.89658915 11.93770989 0.0000592 181.08592 11.92017026 0.51017026 11.41 63 783 4-Phenoxybutyric acid C10H11O3 C10H12O3 181.08592 8.21 11.41 181.0858 -0.663 +M182T502 M181.5549T8.37 181.5548555 181.554346 181.5555317 8.369582987 8.355650813 8.383898946 no results found +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 0.000045 182.08117 2.506941601 0.256941601 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 0.000045 182.08117 2.506941601 0.863058399 3.37 43 1050 L-Threo-3-Phenylserine (DL-3-Phenylserine) C9H11NO3 C9H12NO3 182.08117 100 3.37 182.08139 1.208 +M182T150 M182.0811T2.51 182.081125 182.0807816 182.0814255 2.506941601 2.391883853 2.604629849 0.000045 182.08117 2.506941601 1.286941601 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 +M182T72 M182.0811T1.2 182.0811264 182.0807803 182.08146 1.199428583 1.181976652 1.432873542 0.0000436 182.08117 1.199428583 1.050571417 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +M182T72 M182.0811T1.2 182.0811264 182.0807803 182.08146 1.199428583 1.181976652 1.432873542 0.0000436 182.08117 1.199428583 0.020571417 1.22 45 1126 3-Amino-3-(4-hydroxyphenyl)propanoic C9H11NO3 C9H12NO3 182.08117 2.26 1.22 182.08122 0.275 +M182T451 M182.0751T7.51 182.0751414 182.0746599 182.081472 7.514793829 7.029409277 7.53251232 no results found +M183T151 M183.0845T2.51 183.084467 183.0840759 183.0848981 2.508738093 2.374599273 2.604629849 0.001853 183.08632 2.508738093 1.318738093 1.19 41 978 D-Mannitol C6H14O6 C6H15O6 183.08632 100 1.19 183.08643 0.601 +M183T151 M183.0845T2.51 183.084467 183.0840759 183.0848981 2.508738093 2.374599273 2.604629849 0.001853 183.08632 2.508738093 1.298738093 1.21 69 1187 Dulcitol C6H16O6 C6H15O6 183.08632 52.02 1.21 183.08638 0.328 +M185T412 M185.1284T6.86 185.1284409 185.1279166 185.1289802 6.861022288 6.7837921 6.929036009 no results found +M185T433 M185.1284T7.22 185.1284419 185.1279828 185.1290032 7.216218752 7.203371597 7.231717686 no results found +M186T58 M185.5405T0.97 185.5404908 185.5400347 185.5409493 0.965899549 0.948184199 1.125752993 no results found +M187T710_2 M186.5883T11.84_2 186.5883077 186.5877014 186.5889521 11.83876704 11.81092007 12.0500737 no results found +M187T60 M187.0577T1 187.0576896 187.0573715 187.0580879 1.004004374 0.994801519 1.249566934 no results found +M187T710_3 M187.0893T11.84_3 187.0893373 187.0885831 187.0898143 11.83922472 11.81100914 11.85857004 no results found +M187T471 M187.0964T7.85 187.096422 187.0957091 187.0969339 7.853601174 7.498093887 7.880925951 no results found +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000069 188.070605 7.595454602 1.914545398 9.51 16 221 Indolelactic acid [M+H-H2O]+ C11 H10 O2 N 188.070605 19.5 9.51 188.07085 1.303 +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000069 188.070605 7.595454602 0.105454602 7.49 20 289 DL-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.070605 100 7.49 188.07054 -0.346 +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000069 188.070605 7.595454602 1.884545398 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O-NH3]+ C11 H10 O2 N 188.070605 39.39 9.48 188.07062 0.08 +M188T456 M188.0706T7.6 188.0705981 188.0697314 188.0710665 7.595454602 7.316743694 8.300762172 0.0000119 188.07061 7.595454602 0.225454602 7.37 22 292 L-Tryptophan [M+H-NH3]+ C11 H10 O2 N 188.07061 100 7.37 188.07048 -0.691 +M189T456 M189.0739T7.6 189.0739427 189.0731092 189.0806254 7.595930829 7.332010127 7.835231025 no results found +M190T716 M190.0625T11.93 190.0624957 190.0620973 190.0631824 11.92560098 11.90138313 11.9404351 no results found +M190T456 M190.0764T7.6 190.0763901 190.0758344 190.0769725 7.599197591 7.471109206 7.613926529 no results found +M191T47 M191.0767T0.79 191.0766599 191.0764737 191.0770756 0.789192217 0.781918712 0.802044897 no results found +M192T69 M192.0325T1.15 192.0324573 192.0245093 192.0329338 1.152326884 0.923575017 1.233472687 no results found +M192T369 M192.0655T6.15 192.0655266 192.0647428 192.066074 6.146406935 5.998670202 6.168672163 0.0000066 192.06552 6.146406935 0.063593065 6.21 4 50 L-Kynurenine [M+H-NH3]+ C10 H10 O3 N 192.06552 28.91 6.21 192.06544 -0.417 +M192T369 M192.0655T6.15 192.0655266 192.0647428 192.066074 6.146406935 5.998670202 6.168672163 0.0033734 192.0689 6.146406935 1.573593065 7.72 36 904 N-Acetyl-L-methionine C7H13NO3S C7H14NO3S 192.0689 100 7.72 192.06901 0.573 +M195T489 M195.0876T8.15 195.0876292 195.0869296 195.0882398 8.151226195 8.136786078 9.692524136 0.0000308 195.08766 8.151226195 0.111226195 8.04 38 884 Caffeine C8H10N4O2 C8H11N4O2 195.08766 8.04 195.08781 0.769 +M196T489 M196.0907T8.15 196.0907026 196.0902372 196.0912521 8.149724338 8.137153038 8.183282916 no results found +M197T482 M197.1284T8.03 197.1283941 197.1274945 197.1290684 8.028923294 7.59897382 8.066768712 0.0000559 197.12845 8.028923294 0.841076706 8.87 27 472 d-Desthiobiotin [M+H-H2O]+ C10 H17 O2 N2 197.12845 60.91 8.87 197.12856 0.558 +M199T44 M198.94T0.73 198.9400063 198.9394157 198.940447 0.72633491 0.711741883 0.734370795 no results found +M200T817 M200.1064T13.62 200.1063512 200.10597 200.1067641 13.62390395 13.59991371 13.64199255 no results found +M201T549 M201.1121T9.14 201.1121094 201.1114116 201.1126187 9.143640822 8.982480102 9.418716807 no results found +M202T504 M202.0475T8.4 202.0474676 202.0466041 202.04812 8.398894619 8.386507146 8.410806302 no results found +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 0.0000123 203.052609 0.911794796 0.248205204 1.16 9 76 Myo-inositol [M+Na]+ C6 H12 O6 Na 203.052609 100 1.16 203.05275 0.694 +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 0.0000133 203.05261 0.911794796 0.278205204 1.19 2 112 D-Mannose [M+Na]+ C6H12O6Na 203.05261 1.19 203.0529 1.428 +M203T55 M203.0526T0.91 203.0525967 203.0522729 203.0529743 0.911794796 0.897378747 1.635443391 0.0000133 203.05261 0.911794796 0.278205204 1.19 67 1180 L-(-)-Sorbose C6 H12 O6 Na 203.05261 1.19 203.05276 0.739 +M203T71 M203.139T1.19 203.1390428 203.1386452 203.1431447 1.186991272 0.711895628 1.319658097 no results found +M204T55 M204.0561T0.91 204.0560753 204.0555829 204.0629374 0.913070427 0.897378747 1.212331828 no results found +M204T537 M204.123T8.94 204.1230343 204.1225168 204.1234735 8.944051345 8.93126158 8.955889728 no results found +M205T55 M205.0573T0.91 205.0573067 205.0567173 205.0675846 0.912123103 0.89801612 0.935446973 no results found +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 0.0000308 205.097154 7.594669902 1.885330098 9.48 49 1107 N-acetyl-DL-tryptophan [M+H-C2H2O]+ C11 H13 O2 N2 205.097154 7.1 9.48 205.09711 -0.215 +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 0.0000368 205.09716 7.594669902 0.104669902 7.49 20 289 DL-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 52.79 7.49 205.09709 -0.341 +M205T456 M205.0971T7.59 205.0971232 205.0915491 205.0976466 7.594669902 7.316743694 8.205625379 0.0000368 205.09716 7.594669902 0.224669902 7.37 22 292 L-Tryptophan C11H12N2O2 C11H13N2O2 205.09716 78.24 7.37 205.0973 0.683 +M205T471 M205.1068T7.86 205.1068236 205.0986372 205.1072805 7.857512885 7.784790687 7.897885499 no results found +M206T456 M206.1004T7.6 206.1003913 206.0994164 206.1009281 7.595373139 7.316743694 7.659595904 no results found +M207T456 M207.1028T7.6 207.1027787 207.1016952 207.1034719 7.597849351 7.322996342 7.659595904 no results found +M207T413 M207.1104T6.88 207.1104362 207.1098283 207.1110412 6.880479167 6.789543965 7.227351943 no results found +M209T369 M209.0921T6.15 209.0920641 209.091224 209.0927345 6.145819738 5.644930024 6.477444283 0.0000059 209.09207 6.145819738 0.064180262 6.21 4 50 L-Kynurenine C10H12N2O3 C10H13N2O3 209.09207 100 6.21 209.09215 0.383 +M209T201 M209.0921T3.35 209.092072 209.0916974 209.092438 3.348720488 2.942752664 3.851361464 no results found +M209T817 M209.112T13.62 209.1119586 209.1106734 209.1178234 13.62447662 13.31328039 13.64670189 no results found +M210T496 M210.0437T8.27 210.0437419 210.0431043 210.0444213 8.265283968 8.246416221 8.283535983 no results found +M211T596 M211.0941T9.94 211.0941237 211.0936764 211.0947174 9.938418217 9.919610796 9.952024435 no results found +M211T496 M211.094T8.27 211.0940195 211.0932913 211.0947858 8.265606318 8.257202507 8.296435032 no results found +M211T531 M211.1441T8.85 211.1440774 211.143484 211.1447185 8.8450946 8.354968917 9.061368755 no results found +M214T61 M214.0513T1.02 214.0512904 214.0507364 214.0517055 1.016854663 0.979650215 1.165060633 no results found +M215T496 M215.0226T8.26 215.0225923 215.0220093 215.0234428 8.264673347 8.25043087 8.288579293 no results found +M215T596 M215.1278T9.93 215.1277512 215.1267722 215.1285585 9.930360123 9.825681097 10.12137965 no results found +M217T71 M217.1546T1.19 217.1546162 217.1542074 217.1549823 1.185592943 1.179021662 1.285172097 no results found +M219T565 M219.1227T9.41 219.1227016 219.1219699 219.1233518 9.413312838 8.978564085 9.460841042 no results found +M221T817 M220.6196T13.62 220.619614 220.6191094 220.6202673 13.62295582 13.59248015 13.64199255 no results found +M223T715 M223.0965T11.92 223.0964795 223.0936701 223.0971186 11.91913493 11.67492501 12.11580312 no results found +M223T56 M223.0925T0.93 223.0924754 223.0920516 223.0928961 0.932529144 0.918453109 0.954799385 no results found +M223T450 M223.1078T7.49 223.1078228 223.1069442 223.1085338 7.492448761 7.1350241 7.509849879 no results found +M225T43 M224.9902T0.72 224.9902413 224.9897098 224.9907564 0.720578903 0.71096315 0.734936204 no results found +M226T43 M225.987T0.72 225.9869922 225.9863763 225.9876388 0.719576896 0.711058858 0.733190903 no results found +M227T49 M226.9514T0.82 226.9514393 226.9511208 226.951749 0.816910622 0.80750798 0.830211765 no results found +M227T456 M227.0792T7.6 227.0791612 227.0785121 227.0800785 7.597660581 7.322996342 7.642503502 no results found +M227T471 M227.089T7.85 227.0890208 227.0879782 227.0896246 7.854254011 7.716046831 7.897885499 0.0041458 227.084875 7.854254011 0.595745989 8.45 7 62 Biotin frag [M+H-H2O]+ C10 H15 O2 N2 S 227.084875 78.9 8.45 227.08492 0.198 +M227T519 M227.1279T8.66 227.1278956 227.1267647 227.1286414 8.655642092 8.537315602 8.768086538 no results found +M228T49 M227.9549T0.82 227.9548982 227.954555 227.955342 0.817452485 0.80750798 0.830211765 no results found +M229T49 M228.9558T0.82 228.9558107 228.9552927 228.9562173 0.81737441 0.809028583 0.830211765 no results found +M229T634 M229.1435T10.57 229.143543 229.1424776 229.1443105 10.56967937 10.54060592 10.67910412 0.000113 229.14343 10.56967937 1.03032063 11.6 67 1190 9,12-dioxo-dodecanoic acid C12H22O4 C12H21O4 229.14343 5.72 11.6 229.14334 -0.393 +M229T72 M229.1547T1.2 229.1546815 229.1541675 229.1553425 1.195992463 1.181323491 1.529779582 no results found +M230T817 M229.6061T13.62 229.6060563 229.6048736 229.6066897 13.62198435 13.59457994 13.63967067 no results found +M230T64 M230.0958T1.07 230.0957983 230.0953322 230.0962932 1.072214273 1.052201214 1.148162211 0.0000183 230.09578 1.072214273 0.277785727 1.35 29 541 Ergothioneine C9H15N3O2S C9H16N3O2S 230.09578 100 1.35 230.09591 0.565 +M230T634 M230.147T10.57 230.1469692 230.1458249 230.1477363 10.56921826 10.54258456 10.67910412 no results found +M231T430 M231.1704T7.16 231.1703618 231.1691237 231.1710978 7.159629658 6.985881402 7.246550193 no results found +M231T395 M231.1704T6.58 231.1703749 231.1697104 231.1710796 6.583363533 6.431110359 6.673744084 no results found +M232T431 M232.1544T7.19 232.1543841 232.1533646 232.154949 7.185206557 6.668637434 7.213105609 0.0000441 232.15434 7.185206557 0.155206557 7.03 44 1134 (R)-Butyryl carnitine C11H21NO4 C11H22NO4 232.15434 7.03 232.15438 0.172 +M233T596 M233.1384T9.93 233.138379 233.1372476 233.1389362 9.93214905 9.915666143 10.10294024 no results found +M240T44 M239.9666T0.73 239.9665925 239.9661406 239.9670202 0.726792291 0.711577668 0.733190903 no results found +M241T715 M241.107T11.92 241.107019 241.1063313 241.1074452 11.92177021 11.8950964 11.9391733 no results found +M243T50 M242.9254T0.83 242.9254158 242.9250374 242.925716 0.825967792 0.807996004 0.832423873 no results found +M243T676 M243.1593T11.26 243.15927 243.158563 243.1599351 11.26445578 11.15491898 11.37382186 no results found +M245T48 M245.0485T0.79 245.0484622 245.048001 245.0492581 0.792712326 0.783146593 0.80199492 no results found +M245T519 M245.1384T8.66 245.1383727 245.1368828 245.1392971 8.656428135 8.635368454 8.971151048 no results found +M245T503 M245.1861T8.38 245.18605 245.1853724 245.1865757 8.377813767 8.198810398 8.396869865 no results found +M246T489 M246.1701T8.15 246.1700739 246.1690237 246.1707065 8.15356156 7.968367558 8.299047516 no results found +M247T370 M247.1288T6.16 247.1288408 247.1280325 247.1296416 6.162440888 6.139792818 6.183623318 no results found +M247T482 M247.1442T8.04 247.1441714 247.1431981 247.1447777 8.039452123 8.025389641 8.083584254 no results found +M247T634 M247.154T10.57 247.1540459 247.1534962 247.1547682 10.56797232 10.53889989 10.67910412 no results found +M248T482 M248.1475T8.04 248.1474679 248.146765 248.1481152 8.039577553 8.025389641 8.083584254 no results found +M248T634 M248.1575T10.57 248.157459 248.1569904 248.1678713 10.56987805 10.54258456 10.90163286 no results found +M250T804 M250.1147T13.41 250.114671 250.1140253 250.1190472 13.40583886 13.14705715 13.42770145 no results found +M251T800 M251.1278T13.34 251.1277934 251.125503 251.1285213 13.33849926 13.03654668 13.67444232 no results found +M253T76 M253.1183T1.27 253.1183345 253.1178409 253.1189651 1.268729893 1.217141325 1.464564518 no results found +M253T357 M253.1183T5.95 253.118343 253.1176981 253.1190489 5.950357116 5.818139402 5.976187696 0.000053 253.11829 5.950357116 0.199642884 6.15 33 1037 Ala-Tyr (alanyltyrosine) C12H16N2O4 C12H17N2O4 253.11829 6.15 253.11848 0.751 +M253T357 M253.1183T5.95 253.118343 253.1176981 253.1190489 5.950357116 5.818139402 5.976187696 0.000053 253.11829 5.950357116 0.240357116 5.71 39 1042 Tyr-Ala (tyrosylalanine) C12H16N2O4 C12H17N2O4 253.11829 100 5.71 253.11848 0.751 +M254T830 M253.6314T13.83 253.6314212 253.6306805 253.6319338 13.83354225 13.79961708 13.85212814 no results found +M255T596 M255.1204T9.93 255.1204371 255.1192689 255.1209918 9.934107957 9.821688982 10.16911382 no results found +M255T591 M255.1593T9.85 255.1593133 255.1576998 255.1600211 9.847459155 9.708080986 9.860837769 no results found +M257T873 M256.6797T14.55 256.6796722 256.6790607 256.6806569 14.55140731 14.53528529 14.56480713 no results found +M257T830 M257.1223T13.83 257.1223032 257.1146965 257.1232996 13.8342176 13.78919452 14.04730341 no results found +M257T711 M257.1749T11.85 257.1749034 257.1737937 257.1755944 11.84627275 11.80581638 12.0504288 no results found +M258T44 M257.9774T0.73 257.9774387 257.976765 257.9781497 0.728688334 0.714301862 0.738991086 no results found +M258T499 M257.9808T8.32 257.9808396 257.9795156 257.9813556 8.320357105 8.305496105 8.360179935 no results found +M258T710 M258.1783T11.84 258.1782942 258.1773855 258.1790876 11.83811697 11.81092007 12.04446456 no results found +M259T877 M258.6238T14.62 258.6237672 258.6231541 258.6245601 14.61748591 14.58492157 14.63530342 no results found +M259T48 M259.0641T0.8 259.0641222 259.0637222 259.0646987 0.795246686 0.784623593 0.812182033 no results found +M260T930 M259.6315T15.49 259.6314711 259.6307491 259.6321818 15.49497313 15.4773694 15.50667739 no results found +M260T551 M260.1858T9.18 260.1857514 260.1852267 260.1865335 9.182483167 9.167867935 9.197796065 0.0001114 260.18564 9.182483167 0.452483167 8.73 39 1038 Hexanoylcarnitine C13H25NO4 C13H24NO4 260.18564 8.73 260.18579 0.577 +M261T870 M260.6393T14.49 260.6392641 260.6384305 260.6401064 14.49343182 14.45662981 14.50760074 no results found +M261T55 M261.0113T0.92 261.0112717 261.0108436 261.0117394 0.91577456 0.89823698 1.100104116 no results found +M261T671 M261.1698T11.18 261.1697835 261.1684237 261.1705851 11.18422425 11.15408538 11.37242802 no results found +M261T922 M261.1849T15.36 261.1849244 261.1840242 261.1855669 15.35867075 15.33749377 15.36995187 no results found +M262T55 M262.0147T0.92 262.0146853 262.0134668 262.0154334 0.91557175 0.893283667 1.220840903 no results found +M263T55 M263.0085T0.92 263.0085388 263.0078869 263.0090962 0.915811027 0.897334433 1.090194773 no results found +M263T505 M263.1392T8.41 263.1391628 263.1382631 263.1398802 8.412931261 8.397334203 8.435605903 no results found +M263T519 M263.1489T8.65 263.1489198 263.147817 263.1497455 8.652235396 8.633574045 8.766438274 no results found +M264T1038 M264.1112T17.29 264.1112259 264.1094518 264.1120401 17.29305319 17.28063544 17.3026095 no results found +M264T857 M264.1303T14.28 264.1302964 264.1296502 264.1309211 14.27999275 14.25323893 14.44454956 no results found +M264T634 M264.1806T10.56 264.1805971 264.1799 264.1812626 10.56386177 10.54245597 10.67832978 no results found +M265T502 M265.1184T8.37 265.1183972 265.1173437 265.1189233 8.371247764 8.358355808 8.384190547 0.0001272 265.11827 8.371247764 0.101247764 8.27 48 1122 Phenylacetyl-L-glutamine C13H16N2O4 C13H17N2O4 265.11827 8.27 265.11844 0.641 +M265T502 M265.1184T8.37 265.1183972 265.1173437 265.1189233 8.371247764 8.358355808 8.384190547 0.0000972 265.1183 8.371247764 0.788752236 9.16 30 413 Acetyl-N-formyl-5-methoxykynurenamine C13H15N2O4 C13H16N2O4 265.1183 89.71 9.16 265.11831 0.038 +M265T894 M265.1434T14.9 265.1434387 265.1426069 265.144053 14.90061261 14.86677432 14.91575487 no results found +M266T877 M266.1063T14.62 266.1062718 266.1046629 266.1070742 14.61575596 14.58312438 14.63557247 no results found +M266T502 M266.1217T8.37 266.1216754 266.1204476 266.122577 8.372857815 8.359243316 8.384190547 no results found +M267T853 M266.6393T14.22 266.6393058 266.6380597 266.6400795 14.22239241 14.01044095 14.5723827 no results found +M267T496 M267.0427T8.26 267.0427163 267.04093 267.043468 8.261354618 7.821578599 8.281375455 no results found +M267T854 M267.1411T14.23 267.1410689 267.1403243 267.1418258 14.22524976 14.20269139 14.38982291 no results found +M268T877 M267.6102T14.62 267.6101792 267.6086435 267.611024 14.61594485 14.58684168 14.63467245 no results found +M268T910_1 M267.6471T15.17_1 267.6471299 267.6456371 267.6477531 15.17063633 14.88886743 15.35791126 no results found +M268T910_2 M268.1488T15.17_2 268.1487804 268.1471911 268.1494159 15.17349179 14.89570122 15.18999735 no results found +M268T479 M268.1544T7.98 268.1544071 268.1536116 268.1548319 7.982056926 7.828834958 7.997423465 no results found +M268T1217 M268.2186T20.28 268.2185522 268.2164974 268.2195174 20.28028204 20.26165001 20.36770197 no results found +M269T930 M268.6179T15.49 268.6179297 268.6170222 268.6185344 15.49229465 15.47579345 15.50572121 no results found +M269T911 M268.6497T15.18 268.6497083 268.6487644 268.6506184 15.17836528 15.14747072 15.19625559 no results found +M269T347 M269.0881T5.78 269.0881395 269.0874635 269.0892344 5.780178151 5.604256673 6.194929943 0.0000795 269.08806 5.780178151 0.399821849 6.18 6 54 Inosine C10H12N4O5 C10H13N4O5 269.08806 7.95 6.18 269.08823 0.632 +M269T634 M269.1361T10.57 269.1360885 269.1348423 269.1368593 10.57006173 10.54258456 10.67688456 no results found +M269T800 M269.1384T13.34 269.1383565 269.1374295 269.1389855 13.33966478 13.30808632 13.35709086 no results found +M269T1088 M269.2263T18.14 269.2263472 269.224588 269.2269654 18.14124234 18.13198642 18.15160872 no results found +M270T1088 M270.2297T18.14 270.2297179 270.227825 270.2303412 18.14014698 18.12833961 18.15313015 no results found +M271T1065 M271.1191T17.74 271.1190704 271.1171577 271.1197908 17.74261783 17.72791856 17.75423857 no results found +M271T887 M271.1381T14.78 271.1380884 271.136847 271.138748 14.77688557 14.74150125 14.79487439 no results found +M272T887 M271.6398T14.78 271.6398063 271.639045 271.6405167 14.78062941 14.74837997 14.79487439 no results found +M272T880 M271.6584T14.67 271.6583506 271.6568169 271.6595848 14.67478182 14.63778011 14.69549376 no results found +M273T933 M272.6661T15.55 272.6660776 272.6654033 272.6670314 15.55086218 15.53390265 15.57067333 no results found +M273T591 M273.1698T9.85 273.1697706 273.1684945 273.1705991 9.845305508 9.698177533 9.862198151 no results found +M273T672 M273.1698T11.19 273.1697808 273.1685433 273.1704952 11.19281865 11.17195735 11.58426864 no results found +M274T853 M274.1217T14.22 274.1217243 274.1204143 274.1225425 14.22352329 14.18941964 14.40674758 no results found +M274T591 M274.1733T9.85 274.1733311 274.1726191 274.173876 9.84692026 9.835838424 9.861622811 no results found +M275T853 M274.6242T14.22 274.6241561 274.6234016 274.6252878 14.21903988 14.18941964 14.38677487 no results found +M275T895 M275.1297T14.92 275.1297346 275.1280787 275.13206 14.92207171 14.88403515 15.19851302 no results found +M275T711 M275.1854T11.85 275.1853531 275.1840404 275.1863732 11.84603221 11.80581638 12.04819679 no results found +M276T853 M275.6258T14.22 275.6258054 275.6242465 275.6267107 14.22283153 14.18941964 14.54661477 no results found +M276T854 M275.6449T14.23 275.6448973 275.6437801 275.6463946 14.22522466 14.08086527 14.55299087 no results found +M276T60 M276.1191T0.99 276.1190928 276.1180884 276.1196356 0.991669215 0.979650215 1.172261222 no results found +M276T710 M276.1888T11.83 276.188824 276.1883031 276.1895796 11.83364745 11.80966632 12.03329047 no results found +M277T911_1 M276.6336T15.18_1 276.6336166 276.6318114 276.6346123 15.17609651 14.9056223 15.19966432 no results found +M277T911_2 M276.6528T15.18_2 276.6528057 276.6514706 276.6535997 15.17670958 14.91466148 15.19621488 no results found +M277T55 M276.9852T0.91 276.9851713 276.9843019 276.9862108 0.91471068 0.897455653 0.93196364 no results found +M277T60 M277.1223T0.99 277.1222795 277.1216122 277.1229878 0.993612268 0.982041675 1.085472426 no results found +M277T911_3 M277.1545T15.18_3 277.1544605 277.1528611 277.155422 15.17735981 14.92331953 15.19621488 no results found +M277T710 M277.191T11.83 277.1910431 277.1904641 277.1915669 11.83408649 11.80966632 11.8514368 no results found +M279T840 M278.6394T14 278.6393603 278.6386873 278.6403397 14.00380132 13.9727867 14.17985402 no results found +M279T566 M279.0841T9.43 279.0841174 279.0835712 279.0848027 9.426351806 9.41879411 9.439641706 no results found +M279T530 M279.1704T8.83 279.170388 279.1695843 279.1712093 8.827042274 8.802258252 8.873235965 no results found +M280T880_1 M279.6473T14.67_1 279.6472627 279.6455712 279.6481104 14.67445158 14.44016997 15.06341576 no results found +M280T880_2 M280.149T14.67_2 280.1489773 280.1472757 280.1497627 14.67413827 14.45572574 14.87447775 no results found +M280T910 M280.1715T15.17 280.1715297 280.1700236 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15.17741785 14.89570122 15.19785005 no results found +M305T899 M304.6548T14.99 304.6547812 304.653844 304.6556013 14.98717391 14.96539988 15.00162929 no results found +M305T43 M305.0256T0.72 305.0256175 305.0245852 305.0264423 0.720086084 0.70862225 0.738624367 no results found +M305T911_2 M305.1499T15.18_2 305.1499017 305.146604 305.1508693 15.17793682 14.89121947 15.19893224 no results found +M306T911 M306.1525T15.18 306.1524685 306.1511381 306.1532798 15.17821208 14.91580156 15.19641341 no results found +M307T944 M307.1668T15.73 307.1667511 307.1660353 307.1675119 15.72597063 15.67114838 15.74114874 no results found +M309T1000 M308.6603T16.66 308.6602559 308.6591967 308.6611608 16.66399283 16.64949528 16.67935337 no results found +M309T916 M309.1453T15.26 309.1453342 309.143829 309.1462762 15.25836065 15.2319477 15.42961812 no results found +M310T1000_1 M309.6596T16.66_1 309.6595898 309.6577744 309.6608835 16.65954063 16.37329152 16.67274699 no results found +M310T1000_2 M310.1615T16.66_2 310.1615467 310.1598534 310.1625152 16.66003179 16.64398677 16.68310076 no results found +M310T636 M310.2015T10.61 310.2014521 310.2007052 310.2021733 10.60671249 10.2167035 10.63066709 no results found +M311T500 M311.0013T8.33 311.0012613 311.0002855 311.0022314 8.327025362 8.311402339 8.342827101 no results found +M311T999 M311.1624T16.66 311.1623539 311.1604192 311.1632014 16.65720457 16.36138627 16.89310903 no results found +M311T750 M311.1831T12.49 311.1830777 311.1823999 311.1838448 12.49287616 12.46845882 12.50996831 no results found +M311T637 M311.2048T10.61 311.2048371 311.2041034 311.2055614 10.60847798 10.34642738 10.63316312 no results found +M311T1067 M311.3057T17.79 311.3056615 311.3048786 311.3066721 17.79054843 17.7800369 17.80065629 no results found +M312T1000_1 M311.6639T16.66_1 311.6638503 311.66194 311.6649902 16.65959278 16.36231349 16.67269649 no results found +M312T506_1 M311.8863T8.43_1 311.8862955 311.8855718 311.8870998 8.43174149 8.415464236 8.639175353 no results found +M312T506_2 M312.1371T8.43_2 312.1370629 312.1356725 312.1381771 8.430678637 8.415423556 8.468467487 no results found +M312T1000_2 M312.1606T16.66_2 312.160631 312.1587622 312.1614692 16.65978263 16.36537551 16.6722053 no results found +M312T657 M312.217T10.95 312.2170433 312.2162933 312.2183135 10.95406883 10.31432296 10.98201919 no results found +M313T879 M312.6337T14.65 312.633739 312.6329859 312.6347293 14.65298176 14.62223031 14.67410165 no results found +M313T1000_1 M312.6618T16.66_1 312.6617996 312.6595236 312.6626254 16.65997 16.36514171 16.67428361 no results found +M313T48 M313.036T0.8 313.0360054 313.0355 313.0365359 0.796772373 0.785795213 0.807337103 no results found +M313T710 M313.1406T11.83 313.1406146 313.1398951 313.1413404 11.8344811 11.81092007 11.85347204 no results found +M313T546 M313.1547T9.09 313.1546856 313.1540526 313.1555257 9.092773668 9.077560647 9.323730366 no results found +M313T1000_2 M313.1603T16.66_2 313.160314 313.1586892 313.1615306 16.66038837 16.3150024 16.67993647 no results found +M313T591 M313.1623T9.85 313.1623179 313.1609196 313.1630204 9.845924049 9.699755084 9.862198151 no results found +M314T545 M314.1581T9.09 314.1580502 314.1575027 314.1588822 9.089704604 9.077560647 9.124741246 no results found +M314T969 M314.1747T16.16 314.1746585 314.1727813 314.175661 16.15761514 16.13917307 16.19691709 no results found +M314T682 M314.2328T11.37 314.2328094 314.2311707 314.2335891 11.37238951 11.20478169 11.58433683 no results found +M315T970 M314.6763T16.16 314.6763336 314.6742185 314.6773824 16.16002197 16.14026026 16.19695541 no results found +M315T746 M315.2168T12.43 315.2168231 315.2151949 315.2176059 12.43112738 12.36067956 12.60153175 no results found +M315T682 M315.2361T11.37 315.2360746 315.235053 315.2369335 11.36930811 11.2307095 11.54699248 0.0042146 315.23186 11.36930811 1.43069189 12.8 52 406 5Beta-Pregnane-3a,17a ,11b,21-triol-20-one / Tetrahydrodeoxycortisol [M+H-2(H2O)]+ C21 H31 O2 315.23186 100 12.8 315.23166 -0.634 +M316T943 M316.1531T15.72 316.1530605 316.1517303 316.1540796 15.72295812 15.67564006 15.74923589 no results found +M316T710 M316.2484T11.84 316.2483931 316.2470578 316.2491975 11.83894952 11.82207768 11.90676905 0.0001531 316.24824 11.83894952 0.61894952 11.22 49 1056 Decanoylcarnitine C17H33NO4 C17H34NO4 316.24824 11.22 316.24774 -1.581 +M316T834 M316.3212T13.9 316.3211933 316.3200576 316.3221884 13.89694482 13.74052929 13.94944402 no results found +M317T911 M317.1815T15.18 317.1815217 317.1805196 317.1823059 15.18136946 15.16645931 15.19641341 no results found +M317T807 M317.1961T13.44 317.1960662 317.1950145 317.1968595 13.44365238 13.41013429 13.45948672 no results found +M317T496 M317.2072T8.27 317.2072178 317.2054975 317.2079258 8.267897918 8.181952711 8.283751544 no results found +M317T829 M317.2324T13.81 317.2324144 317.2314058 317.2331243 13.81282396 13.78476995 13.83491623 no results found +M317T710 M317.2518T11.84 317.2517592 317.2509165 317.2526528 11.83809913 11.82207768 11.85834015 no results found +M318T634 M318.0766T10.57 318.0766313 318.0752034 318.077679 10.57186004 10.54444759 10.67902832 no results found +M318T72 M318.1199T1.2 318.1198552 318.1153688 318.1211475 1.199019702 0.971587374 1.226849759 no results found +M319T1000 M318.6652T16.66 318.6651579 318.6631635 318.66643 16.66192623 16.64620059 16.67667687 no results found +M319T55 M318.97T0.92 318.9699564 318.9691288 318.9710193 0.918583431 0.883785386 1.086570141 no results found +M320T1000 M320.168T16.66 320.1680163 320.1659749 320.1689233 16.66222716 16.65111219 16.67374602 no results found +M321T1000_1 M320.6695T16.66_1 320.6694851 320.6674404 320.6703165 16.66265027 16.6522247 16.67376389 no results found +M321T55 M320.9671T0.92 320.967093 320.9661877 320.9677258 0.916262868 0.881887609 1.106380432 no results found +M322T969 M321.6579T16.16 321.657851 321.6560943 321.6588334 16.15792098 16.13784096 16.2024167 no results found +M322T1000_1 M321.6673T16.66_1 321.6673244 321.6653637 321.6682844 16.66306602 16.64807159 16.68059259 no results found +M322T970 M322.1598T16.16 322.1597565 322.158266 322.1610713 16.16088715 16.14210585 16.34796471 no results found +M323T57 M323.0026T0.95 323.0025784 323.0012697 323.0037878 0.94945797 0.931222802 1.150276525 no results found +M323T970 M323.161T16.16 323.1610139 323.1591261 323.161688 16.1598802 16.11909345 16.36629872 no results found +M324T970_1 M323.6627T16.16_1 323.6626827 323.660799 323.6633872 16.16100788 16.1383273 16.36583877 no results found +M324T970_2 M324.1595T16.16_2 324.1594694 324.1575255 324.160264 16.16034495 16.14310863 16.35339998 no results found +M325T970_1 M324.6606T16.16_1 324.6605864 324.6586816 324.6616855 16.16267487 16.13911925 16.3375099 no results found +M325T55 M325.113T0.91 325.1130269 325.1125453 325.1136344 0.911480351 0.897378747 0.920736478 no results found +M325T970_2 M325.1593T16.17_2 325.1592974 325.1582663 325.1608307 16.16537503 16.14210585 16.20170428 no results found +M325T789 M325.1987T13.15 325.1986932 325.1970549 325.1994152 13.15098349 13.12102123 13.35011492 no results found +M325T544_2 M325.2223T9.06_2 325.2222719 325.2213745 325.2232177 9.062096722 9.046800627 9.158386669 no results found +M326T634 M326.1277T10.57 326.1276603 326.1246666 326.1288091 10.56871511 10.10258217 10.67749205 no results found +M326T508 M326.1417T8.46 326.1417266 326.1403057 326.1424358 8.464659113 8.448577964 8.484494866 no results found +M326T1061 M326.3055T17.68 326.3054599 326.3033246 326.3063848 17.6842088 17.67433401 17.69508862 no results found +M327T48 M327.0517T0.8 327.0516643 327.0512049 327.052139 0.796427125 0.788375192 0.806950405 no results found +M327T596 M327.0767T9.93 327.0767015 327.0758087 327.0777753 9.931244811 9.829638068 9.948597225 no results found +M327T673 M327.178T11.22 327.1780133 327.1764639 327.1790361 11.22037228 11.11000527 11.4600178 no results found +M328T710 M328.0968T11.83 328.0968324 328.0960433 328.0978346 11.83413142 11.81092007 12.04041583 no results found +M328T708 M328.2484T11.8 328.248428 328.2468781 328.2492727 11.800073 11.78334312 11.82896801 no results found +M329T881 M329.1815T14.68 329.1814653 329.1806254 329.1825432 14.68273228 14.66479801 14.69549376 no results found +M330T995 M330.1689T16.59 330.1688709 330.1679429 330.1700713 16.59124477 16.57703714 16.71961696 no results found +M330T804 M330.2463T13.4 330.2462958 330.2452858 330.2474918 13.40024908 13.30268223 13.43447664 no results found +M330T730 M330.264T12.16 330.264045 330.2628008 330.2651923 12.16372099 12.14288156 12.39210488 no results found +M331T634 M331.1067T10.57 331.1066623 331.1056664 331.107801 10.56807616 10.53462002 10.67910412 no results found +M331T711 M331.1433T11.84 331.1432884 331.1423654 331.1443 11.84368098 11.8305152 12.02689788 no results found +M331T948 M331.248T15.8 331.248013 331.2470462 331.2489986 15.79658143 15.77988344 15.81168288 no results found +M332T1000 M331.6762T16.67 331.6761848 331.6738403 331.6774076 16.66774069 16.65322768 16.68720304 no results found +M333T743 M333.2272T12.39 333.2271961 333.2257663 333.2285647 12.38850175 12.36067956 12.50352593 no results found +M337T556 M337.1121T9.27 337.1120525 337.111012 337.1128993 9.268512263 9.253541058 9.282395301 no results found +M337T1022 M337.1766T17.04 337.1766078 337.1742169 337.1776967 17.0401106 17.02840992 17.1850632 no results found +M338T1022_1 M337.6783T17.04_1 337.678281 337.6761852 337.679369 17.03874132 17.02778519 17.19244546 no results found +M338T1022_2 M338.1751T17.04_2 338.175141 338.1731209 338.1760819 17.03874132 17.02662544 17.18321961 no results found +M339T1022 M338.6763T17.04 338.6763245 338.6749888 338.6775685 17.03832963 17.02665325 17.18042437 no results found +M341T634 M341.0922T10.57 341.092211 341.0909028 341.0931581 10.56867418 10.53687583 10.68438147 no results found +M342T752 M342.2641T12.53 342.2640731 342.2622366 342.2650993 12.53286356 12.15282226 12.6797943 no results found +M343T55 M343.1237T0.91 343.1236814 343.1228196 343.1242811 0.911698893 0.901312366 0.925757195 0.0001864 343.123495 0.911698893 0.298301107 1.21 11 159 Melibiose C12H22O11 C12H23O11 343.123495 0.43 1.21 343.12287 -1.822 +M343T818 M343.2481T13.63 343.2481484 343.2467182 343.2493301 13.62998292 13.59457994 13.8363168 no results found +M344T912 M343.8783T15.19 343.8783242 343.8772933 343.8790291 15.19327388 15.17892388 15.2014738 no results found +M344T817 M344.2515T13.62 344.2515199 344.250102 344.2524212 13.62313557 13.59457994 13.82010068 no results found +M344T775 M344.2797T12.92 344.2797121 344.2781299 344.2806842 12.91715899 12.71879614 12.94699081 no results found +M345T940 M345.2637T15.67 345.2636624 345.261823 345.2647037 15.67013637 15.65712232 15.68226462 no results found +M345T775 M345.283T12.92 345.2830348 345.2818941 345.2841294 12.91634127 12.8951361 12.94699081 no results found +M346T710 M346.1079T11.84 346.107879 346.106803 346.1091231 11.83846407 11.81631567 11.85620671 no results found +M347T933 M346.6013T15.55 346.6012773 346.5992769 346.6025524 15.55394212 15.31211541 15.59027467 no results found +M347T544 M347.2042T9.06 347.2041714 347.2035072 347.2049904 9.0625909 9.048306923 9.141951033 no results found +M348T507_1 M347.8997T8.45_1 347.8996931 347.8983003 347.9006952 8.448851421 8.430678637 8.47885247 no results found +M348T507_2 M348.1504T8.45_2 348.150416 348.1493491 348.1515444 8.44843167 8.430678637 8.479840439 no results found +M350T78 M350.0848T1.29 350.0847844 350.0840871 350.08559 1.294794199 1.251336094 1.494594689 no results found +M351T60 M351.1263T1 351.1263073 351.1254775 351.1268738 1.004932767 0.99700897 1.019224121 no results found +M352T559 M352.1657T9.31 352.1656542 352.1650876 352.1663822 9.31426989 9.29899731 9.328965756 no results found +M353T506 M353.4911T8.43 353.4911451 353.4890428 353.4920044 8.42843288 8.345876143 8.442177045 no results found +M355T744 M355.2093T12.4 355.2092833 355.2074494 355.210387 12.40202663 12.36067956 12.49789781 no results found +M356T772 M356.2797T12.86 356.2797312 356.2778191 356.2811043 12.86487399 12.83969423 12.99698042 no results found +M357T894 M356.5963T14.91 356.5962724 356.5947838 356.5974795 14.90760894 14.88241389 14.92898992 no results found +M357T883 M357.2789T14.72 357.2788977 357.2779555 357.2799147 14.72107695 14.46828233 14.74429784 no results found +M358T857 M358.2776T14.28 358.2775824 358.2765645 358.2832362 14.27773739 14.24768752 14.73765984 no results found +M358T795 M358.2953T13.26 358.2953236 358.2936944 358.2964554 13.25724332 13.21871985 13.44965746 no results found +M361T817 M361.2586T13.62 361.2585564 361.2567834 361.2599383 13.62015254 13.59457994 13.87578654 no results found +M362T817 M362.262T13.62 362.2619731 362.2605643 362.2626392 13.6221073 13.59862349 13.64199255 no results found +M363T49 M362.9264T0.82 362.9264201 362.9259048 362.9269385 0.817013177 0.805925547 0.830211765 no results found +M363T817 M363.2645T13.62 363.2645227 363.263597 363.2655706 13.61864601 13.59457994 13.63874384 no results found +M363T541 M363.4789T9.02 363.4788699 363.4771746 363.4794379 9.015519684 9.007055956 9.163433839 no results found +M364T49 M363.9299T0.82 363.9298996 363.9293114 363.9306049 0.81679502 0.805416143 0.830211765 no results found +M365T49 M364.9309T0.82 364.9309353 364.930077 364.9317605 0.816701993 0.804333559 0.830211765 no results found +M367T60 M367.1212T1 367.1211543 367.1203962 367.1217178 1.003819611 0.996540816 1.054234369 no results found +M368T771 M368.2797T12.86 368.2796791 368.278171 368.2811083 12.85735863 12.82747085 13.28726769 no results found +M369T710 M369.1234T11.84 369.1234105 369.1219994 369.1245158 11.83708014 11.81100914 12.0504288 no results found +M369T771 M369.2831T12.85 369.2830617 369.2819628 369.28411 12.84788802 12.82857917 13.02692675 no results found +M370T710 M370.1274T11.83 370.127373 370.126499 370.128665 11.83392426 11.81100914 11.85347204 no results found +M370T804 M370.2953T13.41 370.2953229 370.2935543 370.2965301 13.40537569 13.25558534 13.69707985 no results found +M371T54 M371.1038T0.89 371.1038398 371.1030066 371.104626 0.894683963 0.883352047 0.906625882 no results found +M372T837 M372.311T13.94 372.3109708 372.3090979 372.3119664 13.94407999 13.92078767 14.10133216 no results found +M373T511_1 M373.1601T8.52_1 373.1601064 373.1586028 373.1613159 8.519576012 8.505172898 8.635174235 no results found +M373T774 M373.2739T12.9 373.2738772 373.2718879 373.2849785 12.89836526 12.4852927 13.0742261 no results found +M373T511_2 M373.4104T8.52_2 373.410387 373.4094008 373.4115497 8.519724454 8.506361241 8.534987207 no results found +M374T710 M374.1025T11.83 374.102453 374.1013157 374.1032612 11.83362919 11.81100914 11.84998247 no results found +M375T857 M375.2743T14.28 375.2742853 375.2728743 375.2751398 14.28248917 14.24592607 14.42231251 no results found +M377T511_1 M376.6565T8.52_1 376.6565433 376.6550141 376.6574474 8.519394226 8.505172898 8.841329295 no results found +M377T511_2 M376.9072T8.52_2 376.907237 376.9058967 376.9083011 8.519504601 8.505172898 8.839644191 no results found +M377T54 M376.9286T0.9 376.9286059 376.9275715 376.9296705 0.900966697 0.880509479 1.083993663 no results found +M377T511_3 M377.1579T8.52_3 377.1578956 377.156686 377.1592026 8.518900767 8.503990302 8.699043462 no results found +M377T511_4 M377.4084T8.52_4 377.4084006 377.4073816 377.4092476 8.518970409 8.504726971 8.532518616 no results found +M378T777 M378.2406T12.94 378.2405556 378.2379081 378.2415606 12.9431746 12.92017801 13.10454959 no results found +M380T822 M380.2562T13.7 380.2562056 380.2543533 380.2572736 13.70084606 13.68000237 13.88139643 0.0001656 380.25604 13.70084606 0.12084606 13.58 58 627 Sphingosine 1-phosphate C18H38NO5P C18H39NO5P 380.25604 100 13.58 380.25595 -0.237 +M380T511 M380.3979T8.52 380.3979497 380.3966307 380.3992119 8.518778136 8.50844206 8.536963465 no results found +M381T511_1 M380.649T8.52_1 380.6490234 380.6475155 380.650238 8.518825826 8.505172898 8.536963465 no results found +M381T511_2 M380.8998T8.52_2 380.8998351 380.8987735 380.9008179 8.518358122 8.503555939 8.536963465 no results found +M381T48 M381.0235T0.8 381.0234724 381.0226905 381.0242434 0.796536422 0.786226426 0.805306534 no results found +M381T511_3 M381.1503T8.52_3 381.1502778 381.1491512 381.1514147 8.518969033 8.503990302 8.536963465 no results found +M381T822 M381.2597T13.69 381.2597392 381.2581118 381.2674273 13.6945615 13.23111145 13.7198153 no results found +M381T749 M381.2847T12.49 381.2847468 381.2836941 381.2859765 12.48949901 12.41776044 12.60897979 no results found +M383T818 M383.2405T13.63 383.2405475 383.2386269 383.2420327 13.62563453 13.59457994 13.83793549 no results found +M384T817 M384.244T13.62 384.2439907 384.2423749 384.2447658 13.6223242 13.59457994 13.82512603 no results found +M386T511_1 M386.1433T8.52_1 386.1432609 386.1419764 386.1440675 8.517787614 8.505172898 8.541127414 no results found +M386T553 M386.2752T9.22 386.2751777 386.2739567 386.2764615 9.216929777 9.196940261 9.239378836 no results found +M386T511_2 M386.3939T8.52_2 386.3939147 386.392735 386.3949144 8.518608163 8.505172898 8.641215641 no results found +M388T996 M388.2695T16.6 388.2694772 388.2670371 388.2707353 16.5988633 16.42822307 16.6132837 no results found +M388T833 M388.2744T13.89 388.2744471 388.2735204 388.2754629 13.88792062 13.8238912 14.18298561 no results found +M389T897 M389.2898T14.95 389.289848 389.2881514 389.2908101 14.9512856 14.92470467 15.08782772 no results found +M390T547_1 M389.8019T9.11_1 389.8019187 389.8007068 389.8029472 9.112939497 9.100474163 9.129017146 no results found +M390T547_2 M390.1359T9.11_2 390.1358901 390.1350316 390.1373991 9.113257029 9.100408952 9.131690599 no results found +M393T934 M392.744T15.56 392.7439736 392.7424465 392.7457145 15.56321378 15.54044511 15.57725709 no results found +M393T996 M393.225T16.6 393.2249797 393.2228823 393.2268685 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415.5126414 415.5111307 415.5135498 8.416075921 8.403503674 8.584253307 no results found +M416T505_2 M415.8469T8.41_2 415.8469243 415.8457721 415.848557 8.413866439 8.401306191 8.565231419 no results found +M416T505_3 M416.181T8.42_3 416.180986 416.179943 416.1821506 8.417314893 8.404208627 8.43271856 no results found +M416T1058 M416.3015T17.63 416.301479 416.2991742 416.302776 17.63004655 17.62219747 17.64336709 no results found +M416T767 M416.316T12.79 416.3160484 416.3149514 416.3170053 12.7864897 12.70318329 12.99613935 no results found +M417T801 M417.2485T13.36 417.2484546 417.2464951 417.2494143 13.35538989 13.32723562 13.37418189 no results found +M417T798 M417.2824T13.3 417.2824279 417.2811374 417.2847675 13.30048774 13.24485584 13.34238684 no results found +M419T828 M418.801T13.79 418.8009824 418.7999004 418.8026042 13.79390886 13.71899317 13.88505446 no results found +M420T959 M420.2892T15.98 420.28916 420.2880175 420.2904164 15.98274105 15.89971679 16.06991213 no results 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428.7871896 428.7901894 14.40702075 14.32367816 14.75565671 no results found +M429T561 M429.1696T9.35 429.1696046 429.1686543 429.1708256 9.352957414 9.339239736 9.363528719 no results found +M429T962 M429.2484T16.04 429.2484417 429.2460761 429.2496662 16.0415779 15.63375348 16.06048797 no results found +M429T783 M429.2484T13.05 429.2484392 429.2470808 429.2497843 13.05086739 12.88997133 13.54998378 no results found +M429T945 M429.3769T15.74 429.3768655 429.374149 429.378096 15.74344938 15.70562209 15.983411 no results found +M430T828 M429.7919T13.8 429.7918766 429.7907312 429.7937063 13.79545685 13.73148832 14.05591141 no results found +M431T49 M430.9138T0.82 430.9138071 430.9131448 430.9144609 0.816254464 0.804715462 0.830211765 no results found +M431T826 M431.2641T13.76 431.2640905 431.2623382 431.2650642 13.76392292 13.73466345 13.78465131 no results found +M431T946 M431.3115T15.76 431.3115482 431.3086217 431.3164898 15.76489442 15.48253577 16.13651459 no results found +M432T947 M431.813T15.79 431.8129918 431.8116299 431.8139755 15.78658943 15.70876624 16.07232644 no results found +M432T49 M431.9173T0.82 431.9172881 431.916633 431.9179273 0.815819758 0.804715462 0.830211765 no results found +M432T823 M432.3008T13.72 432.3008249 432.2997561 432.3018037 13.71681686 13.65595287 14.24168845 no results found +M432T937 M432.3186T15.62 432.3185826 432.3113333 432.3202315 15.61943285 15.49997326 15.99185646 no results found +M433T823 M432.8025T13.72 432.8024736 432.8010054 432.8034721 13.71907661 13.64022501 13.85430835 no results found +M433T904_1 M432.8168T15.07_1 432.8167905 432.8154725 432.8179055 15.06511886 14.98640286 15.30560555 no results found +M433T49 M432.9183T0.82 432.9183184 432.9174922 432.9191116 0.816125467 0.804715462 0.824245462 no results found +M433T904_2 M433.3174T15.06_2 433.3174412 433.3164813 433.3186228 15.05865835 14.9670569 15.26380105 no results found +M435T507 M434.5198T8.45 434.5197567 434.5188194 434.5208854 8.447574451 8.435562488 8.462322939 no results found +M435T904 M435.2944T15.07 435.2944375 435.2932218 435.2961493 15.06843201 14.99108846 15.3621105 no results found +M436T904 M435.7962T15.07 435.796201 435.7942405 435.7971075 15.06719554 15.00099402 15.29056231 no results found +M437T864_1 M436.7999T14.4_1 436.7998862 436.798525 436.8010793 14.4046252 14.32587762 14.5351187 no results found +M437T915 M437.2147T15.24 437.2146717 437.2137953 437.215808 15.241943 15.11026374 15.36763545 no results found +M437T864_2 M437.3016T14.4_2 437.3015729 437.3003593 437.3026719 14.40214291 14.33643223 14.61566249 no results found +M438T932 M438.298T15.53 438.2980111 438.2962001 438.2991522 15.5307075 15.51546325 15.54333944 no results found +M439T584_1 M438.8017T9.73_1 438.8017061 438.8004267 438.8028818 9.733099209 9.71969198 9.747258628 no results found +M439T584_2 M439.136T9.73_2 439.1360141 439.1352051 439.1373593 9.73378972 9.724497232 9.747258628 no results found +M439T802 M439.2302T13.36 439.2302332 439.2287238 439.2314338 13.35845508 13.33241478 13.37614473 no results found +M439T791 M439.3267T13.18 439.3266711 439.3252311 439.3279728 13.18243244 13.13674227 13.39717822 no results found +M440T947_1 M439.8246T15.79_1 439.8245656 439.8234978 439.8256994 15.78550596 15.69128298 16.09275038 no results found +M440T947_2 M440.3252T15.78_2 440.3251976 440.3239186 440.3261799 15.78184334 15.70531599 15.88508141 no results found +M441T823 M440.814T13.72 440.8140485 440.8132162 440.8149284 13.71706384 13.63391368 13.7649986 no results found +M441T55 M441.0748T0.92 441.0747851 441.073906 441.0757169 0.915057478 0.903875722 0.924469938 no results found +M442T55 M442.0783T0.92 442.0782549 442.0767586 442.0794515 0.915221991 0.900225986 0.928197497 no results found +M442T947 M442.3023T15.79 442.3023102 442.30056 442.3031321 15.78908925 15.69279584 16.0821759 no results found +M443T948 M442.804T15.79 442.8040485 442.8025784 442.8050743 15.79177581 15.7053793 16.03403763 no results found +M443T55 M443.0723T0.92 443.0723369 443.0716248 443.0731653 0.915548354 0.903875722 0.928066999 no results found +M443T805 M443.2641T13.41 443.2641409 443.2619299 443.2659013 13.40962485 13.35376845 13.58918165 no results found +M444T904_1 M443.8077T15.07_1 443.8077184 443.8066209 443.8087155 15.06941095 14.98934614 15.26216638 no results found +M444T904_2 M444.3094T15.07_2 444.3093609 444.3083104 444.3103466 15.07096366 14.98587912 15.24100281 no results found +M445T854 M445.2797T14.23 445.2796633 445.2723892 445.2807515 14.22850295 14.03208688 14.39438893 no results found +M446T963 M446.275T16.04 446.27499 446.2723564 446.2761869 16.04185039 15.63742504 16.05964702 no results found +M446T854 M446.2831T14.23 446.2830938 446.2821408 446.284545 14.229575 14.19419587 14.3540683 no results found +M446T895 M446.3165T14.92 446.3164945 446.3151777 446.3172707 14.92103636 14.82829635 15.24122952 no results found +M447T895 M446.8182T14.92 446.8182342 446.817019 446.8192764 14.92134265 14.84103156 15.049552 no results found +M447T993 M446.8325T16.55 446.8324549 446.831109 446.8335351 16.55311755 16.44986929 16.78039427 no results found +M447T963 M447.2784T16.04 447.2783722 447.2758832 447.2794199 16.04247883 15.64684502 16.05965452 no results found +M448T858_1 M447.822T14.3_1 447.8219617 447.8208335 447.8228138 14.29685605 14.22852767 14.42732069 no results found +M448T858_2 M448.323T14.29_2 448.3229722 448.321935 448.3245939 14.29474229 14.19627571 14.46154239 no results found +M449T48 M449.0107T0.8 449.0107494 449.0098563 449.0116706 0.796970807 0.786260082 0.806950405 no results found +M449T993 M449.3101T16.55 449.3100708 449.3085266 449.3112024 16.55041146 16.49091268 16.62080864 no results found +M450T541_1 M449.839T9.02_1 449.8390086 449.8378344 449.8400537 9.01704832 9.005661824 9.032683208 no results found +M450T541_2 M450.1734T9.02_2 450.1733728 450.1725171 450.1741541 9.016676506 9.0039908 9.029777192 no results found +M450T858 M450.2997T14.3 450.2996912 450.2985344 450.3008643 14.29986933 14.15989929 14.69249552 no results found +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 0.0001063 450.32138 12.98217067 0.06782933 13.05 16 215 glycodeoxycholate C26H43NO5 C26H44NO5 450.32138 53.08 13.05 450.32123 -0.333 +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 0.0001063 450.32138 12.98217067 0.14217067 12.84 23 336 glycochenodeoxycholic acid C26H43NO5 C26H44NO5 450.32138 5.4 12.84 450.32172 0.755 +M450T779 M450.3215T12.98 450.3214863 450.3207486 450.3224664 12.98217067 12.9527466 13.23593909 0.0000863 450.3214 12.98217067 1.26217067 11.72 30 1040 Glycoursodeoxycholic acid C26H41NO5 C26H44NO5 450.3214 5.11 11.72 450.32181 0.91 +M451T541 M450.5074T9.02 450.5074327 450.5064171 450.5084473 9.016876793 9.006166559 9.031441909 no results found +M451T858 M450.8014T14.3 450.8013548 450.8000717 450.8022698 14.30028672 14.19447595 14.59279678 no results found 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