Mercurial > repos > fgiacomoni > bank_inhouse
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Master branch Updating - - Fxx
| author | fgiacomoni |
|---|---|
| date | Thu, 24 Jan 2019 10:02:05 -0500 |
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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 318.6651579 no results found 318.9699564 no results found 320.1680163 no results found 320.6694851 no results found 320.967093 no results found 321.657851 no results found 321.6673244 no results found 322.1597565 no results found 323.0025784 no results found 323.1610139 no results found 323.6626827 no results found 324.1594694 no results found 324.6605864 no results found 325.1130269 no results found 325.1592974 no results found 325.1986932 no results found 325.2222719 no results found 326.1276603 no results found 326.1417266 no results found 326.3054599 no results found 327.0516643 no results found 327.0767015 no results found 327.1780133 no results found 328.0968324 no results found 328.248428 no results found 329.1814653 no results found 330.1688709 no results found 330.2462958 no results found 330.264045 no results found 331.1066623 no results found 331.1432884 no results found 331.248013 no results found 331.6761848 no results found 333.2271961 no 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 no results found 362.2619731 no results found 362.9264201 no results found 363.2645227 no results found 363.4788699 no results found 363.9298996 no results found 364.9309353 no results found 367.1211543 no results found 368.2796791 no results found 369.1234105 no results found 369.2830617 no results found 370.127373 no results found 370.2953229 no results found 371.1038398 no results found 372.3109708 no results found 373.1601064 no results found 373.2738772 no results found 373.410387 no results found 374.102453 no results found 375.2742853 no results found 376.6565433 no results found 376.907237 no results found 376.9286059 no results found 377.1578956 no results found 377.4084006 no results found 378.2405556 no results found 380.2562056 0.0001656 380.25604 13.70084606 0.12084606 13.58 58 627 Sphingosine 1-phosphate C18H38NO5P C18H39NO5P 380.25604 100 13.58 380.25595 -0.237 380.3979497 no results found 380.6490234 no results found 380.8998351 no results found 381.0234724 no results found 381.1502778 no results found 381.2597392 no results found 381.2847468 no results found 383.2405475 no results found 384.2439907 no results found 386.1432609 no results found 386.2751777 no results found 386.3939147 no results found 388.2694772 no results found 388.2744471 no results found 389.289848 no results found 389.8019187 no results found 390.1358901 no results found 392.7439736 no results found 393.2249797 no results found 394.1925607 no results found 394.4158004 no results found 395.0390731 no results found 395.2823914 no results found 395.3004319 no results found 396.3110087 no results found 398.3266679 no results found 400.2263143 no results found 400.3422217 no results found 401.2001942 no results found 401.3456218 no results found 402.2901911 no results found 402.7919721 no results found 402.8636865 no results found 403.1980343 no results found 403.2327654 no results found 406.2734591 no results found 408.2082512 no results found 408.7099347 no results found 409.1871737 no results found 409.2072667 no results found 409.2980039 no results found 409.3161099 no results found 409.7997993 no results found 410.1902582 no results found 410.2876085 no results found 410.7893714 no results found 410.8036244 no results found 411.2717454 no results found 411.4965148 no results found 412.3269628 no results found 414.1700564 no results found 414.2463258 no results found 415.3048312 no results found 415.5126414 no results found 415.8469243 no results found 416.180986 no results found 416.301479 no results found 416.3160484 no results found 417.2484546 no results found 417.2824279 no results found 418.8009824 no results found 420.28916 no results found 420.5008482 no results found 420.8357104 no results found 421.256122 no results found 421.2786322 no results found 422.2240006 no results found 423.3316102 no results found 424.3033931 no results found 424.3422336 no results found 424.8050933 no results found 425.2873147 no results found 425.3456357 no results found 425.8088976 no results found 426.3578429 no results found 427.3611717 no results found 428.2865716 no results found 428.364416 no results found 428.3735091 no results found 428.7882365 no results found 429.1696046 no results found 429.2484417 no results found 429.2484392 no results found 429.3768655 no results found 429.7918766 no results found 430.9138071 no results found 431.2640905 no results found 431.3115482 no results found 431.8129918 no results found 431.9172881 no results found 432.3008249 no results found 432.3185826 no results found 432.8024736 no results found 432.8167905 no results found 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