Mercurial > repos > fgiacomoni > bank_inhouse
diff test-data/outXls_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/outXls_test3.tabular Thu Jan 24 10:02:05 2019 -0500 @@ -0,0 +1,1673 @@ +MASS_Submit DELTA_mass(0.005Da) MASS_Result RT_Submit DELTA_RT(2) RT_Result Name M composition M+H Mth M+H % intensit? TR Mexp Delta ppm +50.5155205 no results found +53.01826709 no results found +53.51892313 no results found +54.0170892 no results found +55.01752664 no results found +55.05392711 no results found +56.04919616 no results found +58.06481402 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 +58.06481402 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 +60.08047202 no results found +61.03933248 no results found +62.02349536 no results found +62.04269848 no results found +62.5241145 no results found +63.02234513 no results found +66.01854141 no results found +67.02125277 no results found +68.0198844 no results found +69.06960696 no results found +69.06960366 no results found +70.06486297 no results found +71.02885559 no results found +71.52936931 no results found +72.0277046 no results found +72.080525 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 +72.080525 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 +73.02816318 no results found +73.08392969 no results found +73.53153658 no results found +74.02344902 no results found +74.03227879 no results found +74.53041274 no results found +76.02667257 no results found +76.03912315 0.00018685 76.03931 1.201514537 0.081514537 1.12 7 19 Glycine C2H5O2N C2H6O2N 76.03931 1.12 76.03942 1.447 +76.03912315 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 +80.03428949 no results found +80.53402889 no results found +82.01371157 no results found +82.53704 no results found +82.94472992 no results found +83.03770321 no results found +83.06026508 no results found +83.53594503 no results found +84.01130645 no results found +84.08066016 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 +84.08066556 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 +85.02831867 no results found +86.09640088 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 +86.09640088 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 +86.09640088 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 +86.09640088 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 +86.09640088 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 +86.09640314 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 +86.09640314 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 +86.09640314 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 +86.09640314 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 +86.09640314 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 +86.09633857 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 +86.09633857 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 +87.08037932 no results found +87.09981135 no results found +87.0997499 no results found +90.97655473 no results found +91.03889216 no results found +91.05422974 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 +91.54256279 no results found +92.04223131 no results found +92.54143846 no results found +92.98087971 no results found +95.08556421 no results found +97.02866339 no results found +102.5529262 no results found +103.0546944 no results found +104.053163 no results found +104.0709593 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 +104.0709593 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 +104.0709593 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 +104.0709593 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 +104.0709593 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 +104.1073413 no results found +105.0038616 no results found +105.0338573 no results found +106.9507877 no results found +108.9487839 no results found +109.0284379 0.0000279 109.02841 0.914924254 0.385075746 1.3 56 596 p-Benzoquinone C6H4O2 C6H5O2 109.02841 1.3 109.0286 1.743 +110.0085412 no results found +111.0097231 no results found +111.5578035 no results found +112.0060947 no results found +113.0208604 no results found +114.0660852 0.0001048 114.06619 0.948372485 0.251627515 1.2 36 997 Creatinine C4H7N3O C4H8N3O 114.06619 1.2 114.06601 -1.578 +115.0169462 no results found +115.0693528 no results found +115.0865517 no results found +116.0705711 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 +116.0705711 0.0000389 116.07061 0.982326636 0.307673364 1.29 7 21 Proline C5H9NO2 C5H10NO2 116.07061 1.29 116.07059 -0.172 +117.0739457 no results found +119.0493333 no results found +119.0896123 no results found +120.0654871 0.0000329 120.06552 0.903394245 0.286605755 1.19 6 31 Threonine C4H9NO3 C4H10NO3 120.06552 100 1.19 120.06566 1.166 +120.0654871 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 +120.0654871 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 +120.080829 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 +120.0808169 no results found +121.0719303 no results found +121.0841766 no results found +123.0442355 no results found +124.0242432 no results found +125.0959669 no results found +127.0389127 no results found +128.0194748 no results found +128.0253397 no results found +129.0657956 no results found +130.0651076 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 +132.0766372 0.0001228 132.07676 0.978622123 0.311377877 1.29 25 694 Creatine C4H9N3O2 C4H10N3O2 132.07676 1.29 132.07661 -1.136 +132.0766372 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 +132.0766372 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 +132.1018024 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 +132.1018024 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 +132.1018024 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 +132.1018024 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 +132.1018024 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 +132.1018024 0.0001176 132.10192 2.508981068 1.081018932 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +132.1018003 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 +132.1018003 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 +132.1018003 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 +132.1018003 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 +132.1018003 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 +132.1018003 0.0001197 132.10192 2.198687547 1.391312453 3.59 4 34 Leucine C6H13NO2 C6H14NO2 132.10192 100 3.59 132.10201 0.681 +132.1018945 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 +132.1018945 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 +132.1018945 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 +133.0798295 no results found +133.0971227 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 +133.0971227 0.0000353 133.097158 0.767049589 0.292950411 1.06 13 163 Ornithine C5H12N2O2 C5H13N2O2 133.097158 1.06 133.09714 -0.135 +133.1051619 no results found +133.1052524 no results found +134.0599254 0.0001146 134.06004 8.322583587 0.337416413 8.66 47 1148 5-Hydroxyindole C8H7NO C8H8NO 134.06004 8.66 134.06 -0.298 +134.0599254 0.0001546 134.06008 8.322583587 0.297416413 8.62 21 297 4-Hydroxyindole C8H7NO C8H8NO 134.06008 8.62 134.06001 -0.522 +134.0810971 no results found +134.5462651 no results found +136.0480083 no results found +136.0757889 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 +137.0456859 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 +137.5971647 no results found +138.0540982 0.0008618 138.05496 0.979361327 0.330638673 1.31 28 748 Trigonelline C7H7NO2 C7H8NO2 138.05496 1.31 138.0548 -1.159 +138.0540982 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 +138.0540982 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 +138.0540982 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 +138.0540982 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 +142.5437466 no results found +143.0539944 no results found +143.5515874 no results found +144.1018435 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 +144.1018435 0.0000665 144.10191 1.040873686 0.299126314 1.34 47 1110 Stachydrine C7H13NO2 C7H14NO2 144.10191 1.34 144.10171 -1.388 +145.0494306 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 +146.0601729 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 +146.0601729 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 +146.0601729 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 +146.0601729 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 +146.081126 no results found +146.1174404 no results found +146.1174625 no results found +147.1127462 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 +148.0603533 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 +148.0603533 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 +148.0603533 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 +148.0603533 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 +148.0603533 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 +148.0967789 no results found +149.0596317 no results found +150.058253 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 +150.058253 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 +150.058253 0.000077 150.05833 1.206570835 0.473429165 1.68 8 28 Methionine C5H11NO2S C5H12NO2S 150.05833 100 1.68 150.05824 -0.6 +150.058253 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 +151.0351545 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 +151.0351545 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 +152.0164196 no results found +152.0366063 no results found +152.0704724 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 +152.0704724 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 +152.0704724 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 +152.0704724 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 +153.032828 no results found +153.0657637 no results found +154.0353778 no results found +155.0790662 no results found +156.0767489 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 +156.559462 no results found +157.069715 no results found +158.1174918 no results found +158.1175183 no results found +159.0763615 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 +159.0916138 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 +159.0916138 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 +160.1331224 no results found +161.1284626 no results found +163.0600211 no results found +163.0991004 no results found +163.56732 no results found +165.0545553 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 +165.0545553 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 +165.0508832 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 +165.0508832 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 +165.5648269 no results found +166.0750172 no results found +166.0861795 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 +166.0861863 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 +166.0861863 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 +167.0895285 no results found +167.0895316 no results found +168.0916751 no results found +169.0355714 0.0000086 169.03558 1.205164082 0.634835918 1.84 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 1.84 169.03543 -0.887 +169.0355714 0.0000086 169.03558 1.205164082 1.874835918 3.08 19 274 Uric acid C5H4N4O3 C5H5N4O3 169.03558 3.08 169.03564 0.355 +169.08585 no results found +169.54917 no results found +169.5942874 no results found +170.066114 no results found +171.0628167 no results found +171.1015108 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 +171.1015427 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 +171.1015631 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 +172.5494435 no results found +172.572631 no results found +176.073882 0.003272 176.07061 6.954484104 1.805515896 8.76 49 1147 Indoxyl acetate C10H9NO2 C10H10NO2 176.07061 8.76 176.07053 -0.454 +176.1029333 0.0000367 176.10297 0.915556599 0.294443401 1.21 8 91 L-Citrulline C6H13N3O3 C6H14N3O3 176.10297 100 1.21 176.10297 0 +177.0609941 0.0008359 177.06183 0.792380461 0.427619539 1.22 51 425 Allantoic acid C4H8N4O4 C4H9N4O4 177.06183 1.22 177.0618 -0.169 +177.5829873 no results found +178.0587028 no results found +178.0846791 no results found +180.0654749 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 +180.0654749 0.0000451 180.06552 8.398456942 1.388456942 7.01 45 1127 3-succinoylpyridine C9H9NO3 C9H10NO3 180.06552 7.01 180.06538 -0.777 +181.0571779 no results found +181.0719666 0.0000334 181.072 6.637720377 0.802279623 7.44 40 981 Theophylline C7H8N4O2 C7H9N4O2 181.072 7.44 181.07192 -0.442 +181.0719666 0.0000434 181.07201 6.637720377 0.822279623 7.46 27 358 paraxanthine C7H8N4O2 C7H9N4O2 181.07201 7.46 181.07187 -0.773 +181.0719666 0.0000434 181.07201 6.637720377 0.392279623 7.03 39 1004 Theobromine C7H8N4O2 C7H9N4O2 181.07201 7.03 181.07195 -0.331 +181.0859792 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 +181.5548555 no results found +182.081125 0.000045 182.08117 2.506941601 0.256941601 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +182.081125 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 +182.081125 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 +182.0811264 0.0000436 182.08117 1.199428583 1.050571417 2.25 7 36 Tyrosine C9H11NO3 C9H12NO3 182.08117 100 2.25 182.08138 1.153 +182.0811264 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 +182.0751414 no results found +183.084467 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 +183.084467 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 +185.1284409 no results found +185.1284419 no results found +185.5404908 no results found +186.5883077 no results found +187.0576896 no results found +187.0893373 no results found +187.096422 no results found +188.0705981 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 +188.0705981 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 +188.0705981 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 +188.0705981 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 +189.0739427 no results found +190.0624957 no results found +190.0763901 no results found +191.0766599 no results found +192.0324573 no results found +192.0655266 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 +192.0655266 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 +195.0876292 0.0000308 195.08766 8.151226195 0.111226195 8.04 38 884 Caffeine C8H10N4O2 C8H11N4O2 195.08766 8.04 195.08781 0.769 +196.0907026 no results found +197.1283941 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 +198.9400063 no results found +200.1063512 no results found +201.1121094 no results found +202.0474676 no results found +203.0525967 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 +203.0525967 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 +203.0525967 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 +203.1390428 no results found +204.0560753 no results found +204.1230343 no results found +205.0573067 no results found +205.0971232 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 +205.0971232 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 +205.0971232 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 +205.1068236 no results found +206.1003913 no results found +207.1027787 no results found +207.1104362 no results found +209.0920641 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 +209.092072 no results found +209.1119586 no results found +210.0437419 no results found +211.0941237 no results found +211.0940195 no results found +211.1440774 no results found +214.0512904 no results found +215.0225923 no results found +215.1277512 no results found +217.1546162 no results found +219.1227016 no results found +220.619614 no results found +223.0964795 no results found +223.0924754 no results found +223.1078228 no results found +224.9902413 no results found +225.9869922 no results found +226.9514393 no results found +227.0791612 no results found +227.0890208 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 +227.1278956 no results found +227.9548982 no results found +228.9558107 no results found +229.143543 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 +229.1546815 no results found +229.6060563 no results found +230.0957983 0.0000183 230.09578 1.072214273 0.277785727 1.35 29 541 Ergothioneine C9H15N3O2S C9H16N3O2S 230.09578 100 1.35 230.09591 0.565 +230.1469692 no results found +231.1703618 no results found +231.1703749 no results found +232.1543841 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 +233.138379 no results found +239.9665925 no results found +241.107019 no results found +242.9254158 no results found +243.15927 no results found +245.0484622 no results found +245.1383727 no results found +245.18605 no results found +246.1700739 no results found +247.1288408 no results found +247.1441714 no results found +247.1540459 no results found +248.1474679 no results found +248.157459 no results found +250.114671 no results found +251.1277934 no results found +253.1183345 no results found +253.118343 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 +253.118343 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 +253.6314212 no results found +255.1204371 no results found +255.1593133 no results found +256.6796722 no results found +257.1223032 no results found +257.1749034 no results found +257.9774387 no results found +257.9808396 no results found +258.1782942 no results found +258.6237672 no results found +259.0641222 no results found +259.6314711 no results found +260.1857514 0.0001114 260.18564 9.182483167 0.452483167 8.73 39 1038 Hexanoylcarnitine C13H25NO4 C13H24NO4 260.18564 8.73 260.18579 0.577 +260.6392641 no results found +261.0112717 no results found +261.1697835 no results found +261.1849244 no results found +262.0146853 no results found +263.0085388 no results found +263.1391628 no results found +263.1489198 no results found +264.1112259 no results found +264.1302964 no results found +264.1805971 no results found +265.1183972 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 +265.1183972 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 +265.1434387 no results found +266.1062718 no results found +266.1216754 no results found +266.6393058 no results found +267.0427163 no results found +267.1410689 no results found +267.6101792 no results found +267.6471299 no results found +268.1487804 no results found +268.1544071 no results found +268.2185522 no results found +268.6179297 no results found +268.6497083 no results found +269.0881395 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 +269.1360885 no results found +269.1383565 no results found +269.2263472 no results found +270.2297179 no results found +271.1190704 no results found +271.1380884 no results found +271.6398063 no results found +271.6583506 no results found +272.6660776 no results found +273.1697706 no results found +273.1697808 no results found +274.1217243 no results found +274.1733311 no results found +274.6241561 no results found +275.1297346 no results found +275.1853531 no results found +275.6258054 no results found +275.6448973 no results found +276.1190928 no results found +276.188824 no results found +276.6336166 no results found +276.6528057 no results found +276.9851713 no results found +277.1222795 no results found +277.1544605 no results found +277.1910431 no results found +278.6393603 no results found +279.0841174 no results found +279.170388 no results found +279.6472627 no results found +280.1489773 no results found +280.1715297 no results found +280.6500066 no results found +280.6549813 no results found +281.1132737 0.0000737 281.1132 7.647698023 0.167698023 7.48 66 1160 Asp-Phe C13H16N2O5 C13H17N2O5 281.1132 100 7.48 281.11279 -1.458 +281.156658 no results found +281.6440275 no results found +281.6627059 no results found +281.6577865 no results found +282.1644129 no results found +282.6238113 no results found +282.651664 no results found +283.007772 no results found +283.1518291 no results found +284.0215358 no results found +284.1350417 no results found +285.0057091 no results found +285.1310073 no results found +285.1344976 no results found +285.153562 no results found +285.2062618 no results found +285.6390243 no results found +285.6582717 no results found +286.1320163 no results found +286.1439117 no results found +286.2014097 no results found +286.2290615 no results found +286.2378136 no results found +287.1003561 no results found +287.1297852 no results found +287.1472906 no results found +287.1609386 no results found +287.1855131 no results found +287.2047513 0.0041913 287.20056 9.966198606 0.443801394 10.41 60 680 6Beta-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 6.99 10.41 287.20065 0.313 +287.2047513 0.0041913 287.20056 9.966198606 0.283801394 10.25 62 764 7?-Hydroxytestosterone [M+H-H2O]+ C19 H27 O2 287.20056 4.45 10.25 287.20071 0.522 +287.63208 no results found +287.6510046 no results found +287.6624457 no results found +288.1376567 no results found +288.1604192 no results found +288.2171496 0.0002096 288.21694 10.64640565 0.46640565 10.18 44 1118 Octanoylcarnitine C15H29NO4 C15H30NO4 288.21694 10.18 288.21661 -1.145 +288.2898609 no results found +288.6337103 no results found +288.6397247 no results found +288.652449 no results found +288.6620153 no results found +289.135332 no results found +289.1623569 no results found +289.1772684 no results found +289.2011501 no results found +289.2011034 no results found +289.2204414 no results found +289.631929 no results found +289.641437 no results found +289.660371 no results found +290.1330409 no results found +290.1389067 no results found +290.1431152 no results found +290.1618308 no results found +290.6314571 no results found +290.6396364 no results found +290.6393179 no results found +290.649003 no results found +290.6682628 no results found +291.140918 no results found +291.1802655 no results found +291.6392016 no results found +291.6472768 no results found +291.6472443 no results found +292.1489741 no results found +292.6550892 no results found +292.9903451 no results found +293.1512545 no results found +294.1400739 no results found +294.1590618 no results found +294.6451545 no results found +294.6417081 no results found +294.6607628 no results found +294.9389528 no results found +295.1289569 no results found +295.1384259 no results found +295.1517875 no results found +295.1583737 no results found +295.6429341 no results found +295.9423916 no results found +297.1467892 no results found +297.1673653 no results found +297.6482655 no results found +298.1010791 no results found +298.1449632 no results found +298.1707844 no results found +298.6469865 no results found +298.64611 no results found +299.1298056 no results found +299.1444511 no results found +299.1487927 no results found +299.17305 no results found +299.2581689 no results found +299.625893 no results found +299.6320884 no results found +299.6452422 no results found +299.6544081 no results found +300.1418959 no results found +300.1589866 no results found +300.1994294 no results found +300.6337257 no results found +301.135316 no results found +301.6319496 no results found +301.641824 no results found +302.2149218 no results found +302.2327421 no results found +302.6499465 no results found +303.1120981 no results found +303.2167755 no results found +303.6473499 no results found +304.1541805 no results found +304.1659011 no results found +304.2119702 no results found +304.6485673 no results found +304.6547812 no results found +305.0256175 no results found +305.1499017 no results found +306.1524685 no results found +307.1667511 no results found +308.6602559 no results found +309.1453342 no results found +309.6595898 no results found +310.1615467 no results found +310.2014521 no results found +311.0012613 no results found +311.1623539 no results found +311.1830777 no results found +311.2048371 no results found +311.3056615 no results found +311.6638503 no results found +311.8862955 no results found +312.1370629 no results found +312.160631 no results found +312.2170433 no results found +312.633739 no results found +312.6617996 no results found +313.0360054 no results found +313.1406146 no results found +313.1546856 no results found +313.160314 no results found +313.1623179 no results found +314.1580502 no results found +314.1746585 no results found +314.2328094 no results found +314.6763336 no results found +315.2168231 no results found +315.2360746 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 +316.1530605 no results found +316.2483931 0.0001531 316.24824 11.83894952 0.61894952 11.22 49 1056 Decanoylcarnitine C17H33NO4 C17H34NO4 316.24824 11.22 316.24774 -1.581 +316.3211933 no results found +317.1815217 no results found +317.1960662 no results found +317.2072178 no results found +317.2324144 no results found +317.2517592 no results found +318.0766313 no results found +318.1198552 no results found 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results found +337.1120525 no results found +337.1766078 no results found +337.678281 no results found +338.175141 no results found +338.6763245 no results found +341.092211 no results found +342.2640731 no results found +343.1236814 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 +343.2481484 no results found +343.8783242 no results found +344.2515199 no results found +344.2797121 no results found +345.2636624 no results found +345.2830348 no results found +346.107879 no results found +346.6012773 no results found +347.2041714 no results found +347.8996931 no results found +348.150416 no results found +350.0847844 no results found +351.1263073 no results found +352.1656542 no results found +353.4911451 no results found +355.2092833 no results found +356.2797312 no results found +356.5962724 no results found +357.2788977 no results found +358.2775824 no results found +358.2953236 no results found +361.2585564 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