Mercurial > repos > genouest > gcms2isocor
changeset 0:240ec5e4b0be draft
"planemo upload commit 41761a4c85f45ca0467c87ee55d420eb060e09dd"
| author | genouest |
|---|---|
| date | Tue, 05 Oct 2021 12:27:48 +0000 |
| parents | |
| children | 6042d557e451 |
| files | P2M2WorkflowsTools-assembly-0.1.jar gcms2isocor.xml test-data/13CPROT1.txt test-data/13CPROT2.txt test-data/input_isocor.tsv |
| diffstat | 5 files changed, 1071 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/gcms2isocor.xml Tue Oct 05 12:27:48 2021 +0000 @@ -0,0 +1,30 @@ +<tool id="gcms2isocor" name="Conversion GCMS PostRun Analysis to IsoCor" version="0.1.0" profile="21.05"> + <requirements> + <requirement type="package" version="8.0.121">openjdk</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + java -jar '$__tool_directory__/P2M2WorkflowsTools-assembly-0.1.jar' + #for $input in $input_gcms_files + #if $input + $input + #end if + #end for + --out '$output_isocor' + ]]></command> + <inputs> + <param type="data" name="input_gcms_files" multiple="true" format="txt" /> + </inputs> + <outputs> + <data name="output_isocor" format="tsv" /> + </outputs> + <tests> + <test> + <param name="input_gcms_files" value="13CPROT1.txt,13CPROT2.txt"/> + <output name="output_isocor" file="input_isocor.tsv"/> + </test> + </tests> + <help><![CDATA[ + Conversion from GCMS PostRun Analysis to Isocore. + Processes GCMS files with the following categories: Header, MS Quantitative Results. + ]]></help> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/13CPROT1.txt Tue Oct 05 12:27:48 2021 +0000 @@ -0,0 +1,268 @@ +[Header] +Data File Name C:\Users\ydellero\Desktop\Projets CR\P2M2\TQD\210510_13C_Younes\13CPROT1.qgd +Output Date 23/08/2021 +Output Time 14:08:03 + +[MS Quantitative Results] +# of IDs 262 +ID# Name Type ISTD Group# Mass Ret.Time Start Time End Time A/H Area Height Conc. Mode Peak# Std.Ret.Time Calibration Curve 3rd 2nd 1st Constant Ref.Ion Area Ref.Ion Height Ref.Ion Set Ratio Ref.Ion Ratio Recovery SI Ref.Ion1 m/z Ref.Ion1 Area Ref.Ion1 Height Ref.Ion1 Set Ratio Ref.Ion1 Ratio Ref.Ion2 m/z Ref.Ion2 Area Ref.Ion2 Height Ref.Ion2 Set Ratio Ref.Ion2 Ratio Ref.Ion3 m/z Ref.Ion3 Area Ref.Ion3 Height Ref.Ion3 Set Ratio Ref.Ion3 Ratio Ref.Ion4 m/z Ref.Ion4 Area Ref.Ion4 Height Ref.Ion4 Set Ratio Ref.Ion4 Ratio Ref.Ion5 m/z Ref.Ion5 Area Ref.Ion5 Height Ref.Ion5 Set Ratio Ref.Ion5 Ratio Ret. Index S/N Unit Description Threshold +1 Glyoxylate (1MEOX) _TMS 1_m0 Target 1 160.00 6.393 6.337 6.437 2.640 388 147 0.00598 Auto 1 6.400 Default 0 0 0 0 743 541 84.50 191.50 0.00 25 73.00 743 541 84.50 191.50 59.00 175 189 49.59 45.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217 7.42 mg/L 0.00000 +2 Glyoxylate (1MEOX) _TMS 1_m1 Target 1 161.00 6.402 6.380 6.430 1.720 238 138 0.00367 Auto 11 6.400 Default 0 0 0 0 0 0 84.50 0.00 0.00 20 73.00 0 0 84.50 0.00 59.00 0 0 49.59 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218 2.52 mg/L 0.00000 +3 Glyoxylate (1MEOX) _TMS 1_m2 Target 1 162.00 6.411 6.390 6.437 1.660 73 44 0.00112 Auto 22 6.400 Default 0 0 0 0 0 0 84.50 0.00 0.00 21 73.00 0 0 84.50 0.00 59.00 415 200 49.59 568.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218 4.63 mg/L 0.00000 +4 Pyruvate(1MEOX) C1-C3_TMS 1_m0 Target 1 174.00 7.218 7.190 7.277 2.140 579 270 0.00892 Auto 32 7.218 Default 0 0 0 0 960 595 79.37 165.80 0.00 11 73.00 960 595 79.37 165.80 128.00 151 85 51.94 26.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258 24.55 mg/L 0.00000 +5 Pyruvate(1MEOX) C1-C3_TMS 1_m1 Target 1 175.00 7.213 7.200 7.223 1.280 32 25 0.00049 Auto 41 7.218 Default 0 0 0 0 960 595 79.37 3000.00 0.00 15 73.00 960 595 79.37 3000.00 128.00 151 85 51.94 471.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258 3.79 mg/L 0.00000 +6 Pyruvate(1MEOX) C1-C3_TMS 1_m2 Target 1 176.00 7.223 7.180 7.243 2.100 107 51 0.00165 Auto 52 7.218 Default 0 0 0 0 960 595 79.37 897.20 0.00 21 73.00 960 595 79.37 897.20 128.00 151 85 51.94 141.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258 2.83 mg/L 0.00000 +7 Pyruvate(1MEOX) C1-C3_TMS 1_m3 Target 1 177.00 7.229 7.207 7.270 1.400 167 119 0.00257 Auto 62 7.218 Default 0 0 0 0 960 595 79.37 574.85 0.00 25 73.00 960 595 79.37 574.85 128.00 151 85 51.94 90.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259 3.55 mg/L 0.00000 +8 Glycolate_TMS 2_m0 Target 1 205.00 8.239 8.193 8.267 2.260 936 415 0.01442 Auto 71 8.227 Default 0 0 0 0 284695 144653 84.87 30416.13 0.00 63 73.00 284695 144653 84.87 30416.13 177.00 127 71 21.52 13.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310 39.52 mg/L 0.00000 +9 Glycolate_TMS 2_m1 Target 1 206.00 8.228 8.187 8.273 2.100 386 184 0.00595 Auto 80 8.227 Default 0 0 0 0 0 0 84.87 0.00 0.00 66 73.00 0 0 84.87 0.00 177.00 127 71 21.52 32.90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309 40.00 mg/L 0.00000 +10 Glycolate_TMS 2_m2 Target 1 207.00 8.208 8.193 8.223 1.410 113 80 0.00174 Auto 89 8.227 Default 0 0 0 0 0 0 84.87 0.00 0.00 13 73.00 0 0 84.87 0.00 177.00 0 0 21.52 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1308 1.75 mg/L 0.00000 +11 Alaninealpha C2-C3_TMS 2_m0 Target 1 116.00 8.252 8.197 8.343 1.930 152712 79193 2.35256 Auto 98 8.253 Default 0 0 0 0 152712 79193 81.17 100.00 0.00 73 116.00 152712 79193 81.17 100.00 73.00 286441 144881 49.13 187.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311 79192.98 mg/L 0.00000 +12 Alaninealpha C2-C3_TMS 2_m1 Target 1 117.00 8.251 8.203 8.303 1.910 304725 159645 4.69435 Auto 104 8.253 Default 0 0 0 0 152712 79193 81.17 50.12 0.00 73 116.00 152712 79193 81.17 50.12 73.00 286441 144881 49.13 94.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311 646.34 mg/L 0.00000 +13 Alaninealpha C2-C3_TMS 2_m2 Target 1 118.00 8.251 8.203 8.307 1.910 180342 94176 2.77821 Auto 110 8.253 Default 0 0 0 0 152712 79193 81.17 84.68 0.00 73 116.00 152712 79193 81.17 84.68 73.00 286441 144881 49.13 158.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311 758.61 mg/L 0.00000 +14 Valine C1-C2_TMS 2_m0 Target 1 218.00 10.237 10.197 10.287 1.820 9746 5360 0.15014 Auto 117 10.237 Default 0 0 0 0 205716 109037 45.40 2110.77 0.00 67 73.00 205716 109037 45.40 2110.77 145.00 106928 57063 14.31 1097.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 369.66 mg/L 0.00000 +15 Valine C1-C2_TMS 2_m1 Target 1 219.00 10.236 10.187 10.323 1.890 23521 12445 0.36235 Auto 124 10.237 Default 0 0 0 0 205716 109037 45.40 874.61 0.00 67 73.00 205716 109037 45.40 874.61 145.00 106928 57063 14.31 454.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 2262.73 mg/L 0.00000 +16 Valine C1-C2_TMS 2_m2 Target 1 220.00 10.235 10.197 10.323 1.840 16106 8763 0.24812 Auto 132 10.237 Default 0 0 0 0 205716 109037 45.40 1277.26 0.00 67 73.00 205716 109037 45.40 1277.26 145.00 106928 57063 14.31 663.90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 4381.50 mg/L 0.00000 +17 Valine C2-C5_TMS 2_m0 Target 1 144.00 10.237 10.190 10.290 1.910 29912 15671 0.46080 Auto 137 10.237 Default 0 0 0 0 205716 109037 45.40 687.74 0.00 67 73.00 205716 109037 45.40 687.74 145.00 106928 57063 14.31 357.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 505.52 mg/L 0.00000 +18 Valine C2-C5_TMS 2_m1 Target 1 145.00 10.236 10.183 10.293 1.870 106928 57063 1.64725 Auto 143 10.237 Default 0 0 0 0 205716 109037 45.40 192.39 0.00 67 73.00 205716 109037 45.40 192.39 145.00 106928 57063 14.31 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 929.60 mg/L 0.00000 +19 Valine C2-C5_TMS 2_m2 Target 1 146.00 10.236 10.187 10.307 1.900 157843 82997 2.43160 Auto 149 10.237 Default 0 0 0 0 205716 109037 45.40 130.33 0.00 67 73.00 205716 109037 45.40 130.33 145.00 106928 57063 14.31 67.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 1733.12 mg/L 0.00000 +20 Valine C2-C5_TMS 2_m3 Target 1 147.00 10.235 10.187 10.323 1.900 164764 86801 2.53822 Auto 154 10.237 Default 0 0 0 0 205716 109037 45.40 124.86 0.00 67 73.00 205716 109037 45.40 124.86 145.00 106928 57063 14.31 64.90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 901.05 mg/L 0.00000 +21 Valine C2-C5_TMS 2_m4 Target 1 148.00 10.236 10.193 10.327 1.940 46860 24197 0.72189 Auto 161 10.237 Default 0 0 0 0 205716 109037 45.40 439.00 0.00 67 73.00 205716 109037 45.40 439.00 145.00 106928 57063 14.31 228.19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 3024.62 mg/L 0.00000 +22 Serine C2-C3_TMS 2_m0 Target 1 132.00 10.861 10.817 10.933 2.200 14521 6603 0.22370 Auto 168 10.860 Default 0 0 0 0 50260 24991 83.67 346.12 0.00 76 73.00 50260 24991 83.67 346.12 132.00 14521 6603 71.11 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 161.05 mg/L 0.00000 +23 Serine C2-C3_TMS 2_m1 Target 1 133.00 10.858 10.820 10.923 2.060 25326 12293 0.39015 Auto 174 10.860 Default 0 0 0 0 50260 24991 83.67 198.45 0.00 76 73.00 50260 24991 83.67 198.45 132.00 14521 6603 71.11 57.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 75.42 mg/L 0.00000 +24 Serine C2-C3_TMS 2_m2 Target 1 134.00 10.858 10.813 10.907 2.050 12650 6174 0.19488 Auto 181 10.860 Default 0 0 0 0 50260 24991 83.67 397.31 0.00 76 73.00 50260 24991 83.67 397.31 132.00 14521 6603 71.11 114.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 394.09 mg/L 0.00000 +25 Serine C2-C3_TMS 2_m0 Target 1 116.00 10.859 10.817 10.910 2.120 17150 8084 0.26420 Auto 189 10.860 Default 0 0 0 0 50260 24991 83.67 293.06 0.00 76 73.00 50260 24991 83.67 293.06 132.00 14521 6603 71.11 84.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 285.32 mg/L 0.00000 +26 Serine C2-C3_TMS 2_m1 Target 1 117.00 10.859 10.813 10.930 2.100 27812 13242 0.42845 Auto 197 10.860 Default 0 0 0 0 50260 24991 83.67 180.71 0.00 76 73.00 50260 24991 83.67 180.71 132.00 14521 6603 71.11 52.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 108.64 mg/L 0.00000 +27 Serine C2-C3_TMS 2_m2 Target 1 118.00 10.858 10.817 10.943 1.940 16419 8454 0.25294 Auto 205 10.860 Default 0 0 0 0 50260 24991 83.67 306.11 0.00 76 73.00 50260 24991 83.67 306.11 132.00 14521 6603 71.11 88.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 939.33 mg/L 0.00000 +28 Leucine C2-C6_TMS 2_m0 Target 1 158.00 11.123 11.060 11.163 1.920 20852 10868 0.32123 Auto 213 11.123 Default 0 0 0 0 183276 99872 35.13 878.94 0.00 48 73.00 183276 99872 35.13 878.94 102.00 39345 20859 13.54 188.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 314.36 mg/L 0.00000 +29 Leucine C2-C6_TMS 2_m1 Target 1 159.00 11.121 11.057 11.177 1.890 86110 45608 1.32654 Auto 221 11.123 Default 0 0 0 0 183276 99872 35.13 212.84 0.00 51 73.00 183276 99872 35.13 212.84 102.00 39345 20859 13.54 45.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 2895.75 mg/L 0.00000 +30 Leucine C2-C6_TMS 2_m2 Target 1 160.00 11.120 11.070 11.210 1.880 172078 91749 2.65090 Auto 228 11.123 Default 0 0 0 0 183276 99872 35.13 106.51 0.00 52 73.00 183276 99872 35.13 106.51 102.00 39345 20859 13.54 22.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 1718.95 mg/L 0.00000 +31 Leucine C2-C6_TMS 2_m3 Target 1 161.00 11.120 11.070 11.210 1.860 174426 93866 2.68707 Auto 236 11.123 Default 0 0 0 0 183276 99872 35.13 105.07 0.00 52 73.00 183276 99872 35.13 105.07 102.00 39345 20859 13.54 22.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 6473.52 mg/L 0.00000 +32 Leucine C2-C6_TMS 2_m4 Target 1 162.00 11.119 11.067 11.167 1.860 96913 52189 1.49296 Auto 243 11.123 Default 0 0 0 0 183276 99872 35.13 189.11 0.00 50 73.00 183276 99872 35.13 189.11 102.00 39345 20859 13.54 40.60 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 1429.84 mg/L 0.00000 +33 Leucine C2-C6_TMS 2_m5 Target 1 163.00 11.118 11.070 11.157 1.870 27748 14818 0.42746 Auto 251 11.123 Default 0 0 0 0 183276 99872 35.13 660.50 0.00 51 73.00 183276 99872 35.13 660.50 102.00 39345 20859 13.54 141.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 1234.83 mg/L 0.00000 +34 Isoleucine C2-C6_TMS 2_m0 Target 1 158.00 11.451 11.377 11.533 2.010 12590 6269 0.19395 Auto 258 11.456 Default 0 0 0 0 1065 662 14.72 8.46 0.00 36 69.00 1065 662 14.72 8.46 75.00 53289 18778 14.53 423.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 797.87 mg/L 0.00000 +35 Isoleucine C2-C6_TMS 2_m1 Target 1 159.00 11.451 11.410 11.537 2.010 49057 24459 0.75573 Auto 266 11.456 Default 0 0 0 0 1065 662 14.72 2.17 0.00 36 69.00 1065 662 14.72 2.17 75.00 53289 18778 14.53 108.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 2357.49 mg/L 0.00000 +36 Isoleucine C2-C6_TMS 2_m2 Target 1 160.00 11.451 11.410 11.507 1.860 97606 52479 1.50364 Auto 275 11.456 Default 0 0 0 0 1065 662 14.72 1.09 0.00 36 69.00 1065 662 14.72 1.09 75.00 53289 18778 14.53 54.60 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 415.40 mg/L 0.00000 +37 Isoleucine C2-C6_TMS 2_m3 Target 1 161.00 11.450 11.403 11.503 1.890 100222 53081 1.54394 Auto 283 11.456 Default 0 0 0 0 1065 662 14.72 1.06 0.00 36 69.00 1065 662 14.72 1.06 75.00 53289 18778 14.53 53.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 31848.60 mg/L 0.00000 +38 Isoleucine C2-C6_TMS 2_m4 Target 1 162.00 11.451 11.373 11.543 1.880 51744 27514 0.79713 Auto 291 11.456 Default 0 0 0 0 1065 662 14.72 2.06 0.00 36 69.00 1065 662 14.72 2.06 75.00 53289 18778 14.53 102.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 2038.07 mg/L 0.00000 +39 Isoleucine C2-C6_TMS 2_m5 Target 1 163.00 11.452 11.407 11.490 1.820 18182 9976 0.28010 Auto 300 11.456 Default 0 0 0 0 1065 662 14.72 5.86 0.00 33 69.00 1065 662 14.72 5.86 75.00 53289 18778 14.53 293.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 586.82 mg/L 0.00000 +40 Proline C2-C5_TMS 2_m0 Target 1 142.00 11.480 11.413 11.523 1.890 15909 8405 0.24508 Auto 308 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 55 73.00 0 0 37.07 0.00 143.00 55216 29125 11.49 347.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 622.59 mg/L 0.00000 +41 Proline C2-C5_TMS 2_m1 Target 1 143.00 11.479 11.423 11.527 1.900 55216 29125 0.85061 Auto 313 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 56 73.00 0 0 37.07 0.00 143.00 55216 29125 11.49 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 278.79 mg/L 0.00000 +42 Proline C2-C5_TMS 2_m2 Target 1 144.00 11.479 11.410 11.527 1.960 87980 44984 1.35535 Auto 316 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 55 73.00 0 0 37.07 0.00 143.00 55216 29125 11.49 62.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 667.67 mg/L 0.00000 +43 Proline C2-C5_TMS 2_m3 Target 1 145.00 11.478 11.403 11.553 2.000 67872 33956 1.04558 Auto 320 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 54 73.00 0 0 37.07 0.00 143.00 55216 29125 11.49 81.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 616.36 mg/L 0.00000 +44 Proline C2-C5_TMS 2_m4 Target 1 146.00 11.478 11.420 11.520 2.270 23395 10293 0.36040 Auto 324 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 54 73.00 0 0 37.07 0.00 143.00 55216 29125 11.49 236.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 33.80 mg/L 0.00000 +45 Glycine C2_TMS 3_m0 Target 1 174.00 11.636 11.583 11.723 1.840 410680 222919 6.32661 Auto 327 11.636 Default 0 0 0 0 387223 204826 39.86 94.29 0.00 83 73.00 387223 204826 39.86 94.29 147.00 218719 116549 29.10 53.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516 10132.68 mg/L 0.00000 +46 Glycine C2_TMS 3_m1 Target 1 175.00 11.636 11.583 11.687 1.860 449017 241359 6.91720 Auto 334 11.636 Default 0 0 0 0 387223 204826 39.86 86.24 0.00 83 73.00 387223 204826 39.86 86.24 147.00 218719 116549 29.10 48.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516 3239.72 mg/L 0.00000 +47 Succinate C1-C4_TMS 2_m0 Target 1 247.00 11.685 11.677 11.707 0.810 50 62 0.00077 Auto 342 11.683 Default 0 0 0 0 0 0 36.65 0.00 0.00 77 73.00 0 0 36.65 0.00 148.00 2992 1938 16.10 5984.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520 3.87 mg/L 0.00000 +48 Succinate C1-C4_TMS 2_m1 Target 1 248.00 11.699 11.680 11.740 1.910 271 142 0.00417 Auto 350 11.683 Default 0 0 0 0 0 0 36.65 0.00 0.00 11 73.00 0 0 36.65 0.00 148.00 0 0 16.10 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1521 10.92 mg/L 0.00000 +49 Succinate C1-C4_TMS 2_m2 Target 1 249.00 11.636 11.587 11.703 1.900 77256 40762 1.19014 Auto 356 11.683 Default 0 0 0 0 385179 204490 36.65 498.57 0.00 54 73.00 385179 204490 36.65 498.57 148.00 35563 18414 16.10 46.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516 321.91 mg/L 0.00000 +50 Succinate C1-C4_TMS 2_m3 Target 1 250.00 11.687 11.677 11.703 0.850 28 33 0.00043 Auto 363 11.683 Default 0 0 0 0 0 0 36.65 0.00 0.00 75 73.00 0 0 36.65 0.00 148.00 2992 1938 16.10 10685.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520 2.17 mg/L 0.00000 +51 Succinate C1-C4_TMS 2_m4 Target 1 251.00 11.685 11.673 11.707 0.990 74 75 0.00114 Auto 371 11.683 Default 0 0 0 0 0 0 36.65 0.00 0.00 78 73.00 0 0 36.65 0.00 148.00 2992 1938 16.10 4043.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520 10.42 mg/L 0.00000 +52 Fumarate C1-C4_TMS 2_m0 Target 1 245.00 12.151 12.120 12.177 1.420 836 590 0.01288 Auto 378 12.183 Default 0 0 0 0 0 0 64.38 0.00 0.00 48 147.00 0 0 64.38 0.00 73.00 993 479 59.55 118.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553 1.88 mg/L 0.00000 +53 Fumarate C1-C4_TMS 2_m1 Target 1 246.00 12.129 12.110 12.143 1.520 248 163 0.00382 Auto 385 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 16 147.00 0 0 64.38 0.00 73.00 993 479 59.55 400.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1551 46.57 mg/L 0.00000 +54 Fumarate C1-C4_TMS 2_m2 Target 1 247.00 12.143 12.120 12.173 1.350 225 167 0.00347 Auto 393 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 45 147.00 0 0 64.38 0.00 73.00 993 479 59.55 441.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552 8.49 mg/L 0.00000 +55 Fumarate C1-C4_TMS 2_m3 Target 1 248.00 12.153 12.133 12.180 1.680 111 66 0.00171 Auto 402 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 38 147.00 0 0 64.38 0.00 73.00 993 479 59.55 894.60 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553 3.84 mg/L 0.00000 +56 Fumarate C1-C4_TMS 2_m4 Target 1 249.00 12.168 12.150 12.180 1.480 59 40 0.00091 Auto 410 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 18 147.00 0 0 64.38 0.00 73.00 0 0 59.55 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1554 5.00 mg/L 0.00000 +57 Serine C2-C3_TMS 3_m0 Target 1 204.00 12.453 12.383 12.517 1.870 23340 12470 0.35956 Auto 416 12.450 Default 0 0 0 0 105895 55304 90.43 453.71 0.00 76 73.00 105895 55304 90.43 453.71 218.00 14400 7998 48.65 61.70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 151.46 mg/L 0.00000 +58 Serine C2-C3_TMS 3_m1 Target 1 205.00 12.453 12.407 12.537 1.850 49349 26625 0.76023 Auto 423 12.450 Default 0 0 0 0 105895 55304 90.43 214.58 0.00 75 73.00 105895 55304 90.43 214.58 218.00 14400 7998 48.65 29.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 6144.23 mg/L 0.00000 +59 Serine C2-C3_TMS 3_m2 Target 1 206.00 12.452 12.400 12.493 1.880 29872 15929 0.46018 Auto 431 12.450 Default 0 0 0 0 105895 55304 90.43 354.50 0.00 76 73.00 105895 55304 90.43 354.50 218.00 14400 7998 48.65 48.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 701.96 mg/L 0.00000 +60 Serine C1-C2_TMS 3_m0 Target 1 218.00 12.453 12.393 12.510 1.800 14400 7998 0.22184 Auto 439 12.450 Default 0 0 0 0 105895 55304 90.43 735.38 0.00 76 73.00 105895 55304 90.43 735.38 218.00 14400 7998 48.65 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 519.35 mg/L 0.00000 +61 Serine C1-C2_TMS 3_m1 Target 1 219.00 12.452 12.407 12.497 1.870 24837 13247 0.38262 Auto 447 12.450 Default 0 0 0 0 105895 55304 90.43 426.36 0.00 76 73.00 105895 55304 90.43 426.36 218.00 14400 7998 48.65 57.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 6623.50 mg/L 0.00000 +62 Serine C1-C2_TMS 3_m2 Target 1 220.00 12.452 12.410 12.503 1.780 18287 10287 0.28172 Auto 456 12.450 Default 0 0 0 0 105895 55304 90.43 579.07 0.00 76 73.00 105895 55304 90.43 579.07 218.00 14400 7998 48.65 78.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 1210.24 mg/L 0.00000 +63 Glycerate C1-C3_TMS 3_m0 Target 1 307.00 12.507 12.490 12.537 1.720 283 165 0.00436 Auto 464 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 17 147.00 0 0 69.46 0.00 189.00 0 0 46.63 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578 3.58 mg/L 0.00000 +64 Glycerate C1-C3_TMS 3_m1 Target 1 308.00 12.504 12.487 12.533 1.180 59 50 0.00091 Auto 472 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 20 147.00 0 0 69.46 0.00 189.00 0 0 46.63 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577 11.11 mg/L 0.00000 +65 Glycerate C1-C3_TMS 3_m2 Target 1 309.00 12.506 12.483 12.547 1.500 135 90 0.00208 Auto 480 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 6 147.00 0 0 69.46 0.00 189.00 0 0 46.63 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578 2.00 mg/L 0.00000 +66 Glycerate C1-C3_TMS 3_m3 Target 1 310.00 12.493 12.483 12.503 0.960 23 24 0.00035 Auto 487 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 25 147.00 0 0 69.46 0.00 189.00 0 0 46.63 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577 4.42 mg/L 0.00000 +67 Glycerate C1-C2_TMS 3_m0 Target 1 292.00 12.492 12.477 12.507 1.000 14 14 0.00022 Auto 495 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 9 147.00 0 0 69.46 0.00 189.00 0 0 46.63 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577 0.05 mg/L 0.00000 +68 Glycerate C1-C2_TMS 3_m1 Target 1 293.00 12.512 12.497 12.537 1.680 67 40 0.00103 Auto 504 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 17 147.00 0 0 69.46 0.00 189.00 99 60 46.63 147.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578 0.72 mg/L 0.00000 +69 Glycerate C1-C2_TMS 3_m2 Target 1 294.00 12.466 12.433 12.507 1.930 283 147 0.00436 Auto 512 12.500 Default 0 0 0 0 21703 13184 69.46 7668.90 0.00 66 147.00 21703 13184 69.46 7668.90 189.00 7453 4777 46.63 2633.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1575 5.44 mg/L 0.00000 +70 Threonine C1-C2_TMS 3_m0 Target 1 291.00 12.837 12.797 12.877 1.800 5303 2947 0.08169 Auto 520 12.840 Default 0 0 0 0 153890 83217 79.37 2901.94 0.00 47 73.00 153890 83217 79.37 2901.94 128.00 2912 1758 51.94 54.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 112.27 mg/L 0.00000 +71 Threonine C1-C2_TMS 3_m1 Target 1 292.00 12.835 12.790 12.917 1.940 11463 5903 0.17659 Auto 528 12.840 Default 0 0 0 0 153890 83217 79.37 1342.49 0.00 47 73.00 153890 83217 79.37 1342.49 128.00 2912 1758 51.94 25.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 198.66 mg/L 0.00000 +72 Threonine C1-C2_TMS 3_m2 Target 1 293.00 12.836 12.793 12.890 1.830 12193 6657 0.18784 Auto 535 12.840 Default 0 0 0 0 153890 83217 79.37 1262.12 0.00 47 73.00 153890 83217 79.37 1262.12 128.00 2912 1758 51.94 23.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 125.60 mg/L 0.00000 +73 Threonine C2-C4_TMS 3_m0 Target 1 218.00 12.837 12.790 12.883 1.840 10069 5464 0.15512 Auto 542 12.840 Default 0 0 0 0 153890 83217 79.37 1528.35 0.00 47 73.00 153890 83217 79.37 1528.35 128.00 2912 1758 51.94 28.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 296.50 mg/L 0.00000 +74 Threonine C2-C4_TMS 3_m1 Target 1 219.00 12.835 12.797 12.920 1.860 37998 20452 0.58537 Auto 550 12.840 Default 0 0 0 0 153890 83217 79.37 405.00 0.00 47 73.00 153890 83217 79.37 405.00 128.00 2912 1758 51.94 7.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 2152.84 mg/L 0.00000 +75 Threonine C2-C4_TMS 3_m2 Target 1 220.00 12.837 12.773 12.920 1.940 45083 23261 0.69451 Auto 557 12.840 Default 0 0 0 0 153890 83217 79.37 341.35 0.00 47 73.00 153890 83217 79.37 341.35 128.00 2912 1758 51.94 6.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 5815.25 mg/L 0.00000 +76 Threonine C2-C4_TMS 3_m3 Target 1 221.00 12.837 12.790 12.883 1.840 28835 15641 0.44421 Auto 564 12.840 Default 0 0 0 0 153890 83217 79.37 533.69 0.00 47 73.00 153890 83217 79.37 533.69 128.00 2912 1758 51.94 10.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 140.62 mg/L 0.00000 +77 Threonine C2-C4_TMS 3_m0 Target 1 291.00 Not Identified 12.840 Default 0 0 0 0 +78 Threonine C2-C4_TMS 3_m1 Target 1 292.00 Not Identified 12.840 Default 0 0 0 0 +79 Threonine C2-C4_TMS 3_m2 Target 1 293.00 Not Identified 12.840 Default 0 0 0 0 +80 Threonine C2-C4_TMS 3_m3 Target 1 294.00 Not Identified 12.840 Default 0 0 0 0 +81 Aspartate C2-C4_TMS 2_m0 Target 1 160.00 13.233 13.200 13.280 1.960 8066 4117 0.12426 Auto 571 13.250 Default 0 0 0 0 88243 42681 79.37 1094.01 0.00 50 73.00 88243 42681 79.37 1094.01 128.00 588 349 51.94 7.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 59.46 mg/L 0.00000 +82 Aspartate C2-C4_TMS 2_m1 Target 1 161.00 13.229 13.190 13.293 2.030 22139 10901 0.34106 Auto 579 13.250 Default 0 0 0 0 88243 42681 79.37 398.59 0.00 50 73.00 88243 42681 79.37 398.59 128.00 588 349 51.94 2.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 82.71 mg/L 0.00000 +83 Aspartate C2-C4_TMS 2_m2 Target 1 162.00 13.229 13.190 13.273 1.860 21117 11352 0.32531 Auto 587 13.250 Default 0 0 0 0 88243 42681 79.37 417.88 0.00 50 73.00 88243 42681 79.37 417.88 128.00 588 349 51.94 2.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 81.87 mg/L 0.00000 +84 Aspartate C2-C4_TMS 2_m3 Target 1 163.00 13.229 13.193 13.280 2.040 9851 4833 0.15176 Auto 597 13.250 Default 0 0 0 0 88243 42681 79.37 895.78 0.00 53 73.00 88243 42681 79.37 895.78 128.00 588 349 51.94 5.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 906.19 mg/L 0.00000 +85 Alaninebeta C1-C3_TMS 3_m0 Target 1 290.00 13.301 13.290 13.333 0.940 17 18 0.00026 Auto 608 13.317 Default 0 0 0 0 0 0 81.17 0.00 0.00 22 116.00 0 0 81.17 0.00 73.00 1785 1312 49.13 10500.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1636 12.00 mg/L 0.00000 +86 Alaninebeta C1-C3_TMS 3_m1 Target 1 291.00 13.328 13.313 13.373 1.970 120 61 0.00185 Auto 620 13.317 Default 0 0 0 0 167 57 81.17 139.17 0.00 35 116.00 167 57 81.17 139.17 73.00 1785 1312 49.13 1487.50 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638 17.43 mg/L 0.00000 +87 Alaninebeta C1-C3_TMS 3_m2 Target 1 292.00 13.313 13.297 13.343 1.400 73 52 0.00112 Auto 630 13.317 Default 0 0 0 0 0 0 81.17 0.00 0.00 26 116.00 0 0 81.17 0.00 73.00 1785 1312 49.13 2445.20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1637 34.67 mg/L 0.00000 +88 Alaninebeta C1-C3_TMS 3_m3 Target 1 293.00 13.317 13.300 13.323 1.220 78 64 0.00120 Auto 641 13.317 Default 0 0 0 0 167 57 81.17 214.10 0.00 21 116.00 167 57 81.17 214.10 73.00 1785 1312 49.13 2288.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1637 8.53 mg/L 0.00000 +89 Malate C1-C4_TMS 3_m0 Target 1 335.00 14.146 14.127 14.173 1.400 56 40 0.00086 Auto 651 14.160 Default 0 0 0 0 0 0 63.24 0.00 0.00 13 147.00 0 0 63.24 0.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701 40.00 mg/L 0.00000 +90 Malate C1-C4_TMS 3_m1 Target 1 336.00 14.165 14.143 14.190 1.820 69 38 0.00106 Auto 662 14.160 Default 0 0 0 0 1401 796 63.24 2030.43 0.00 51 147.00 1401 796 63.24 2030.43 233.00 216 111 17.93 313.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702 57.00 mg/L 0.00000 +91 Malate C1-C4_TMS 3_m2 Target 1 337.00 14.160 14.143 14.173 1.160 29 25 0.00045 Auto 672 14.160 Default 0 0 0 0 1401 796 63.24 4831.03 0.00 37 147.00 1401 796 63.24 4831.03 233.00 216 111 17.93 744.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702 4.44 mg/L 0.00000 +92 Malate C1-C4_TMS 3_m3 Target 1 338.00 14.168 14.130 14.190 2.050 39 19 0.00060 Auto 682 14.160 Default 0 0 0 0 1401 796 63.24 3592.31 0.00 47 147.00 1401 796 63.24 3592.31 233.00 216 111 17.93 553.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703 4.13 mg/L 0.00000 +93 Malate C1-C4_TMS 3_m4 Target 1 339.00 14.143 14.113 14.167 2.100 63 30 0.00097 Auto 691 14.160 Default 0 0 0 0 0 0 63.24 0.00 0.00 10 147.00 0 0 63.24 0.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700 17.14 mg/L 0.00000 +94 Malate C2-C4_TMS 3_m0 Target 1 233.00 14.164 14.113 14.187 1.950 216 111 0.00333 Auto 701 14.160 Default 0 0 0 0 1401 796 63.24 648.61 0.00 46 147.00 1401 796 63.24 648.61 233.00 216 111 17.93 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702 11.89 mg/L 0.00000 +95 Malate C2-C4_TMS 3_m1 Target 1 234.00 14.159 14.117 14.217 1.740 311 179 0.00479 Auto 711 14.160 Default 0 0 0 0 1401 796 63.24 450.48 0.00 36 147.00 1401 796 63.24 450.48 233.00 216 111 17.93 69.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702 102.29 mg/L 0.00000 +96 Malate C2-C4_TMS 3_m2 Target 1 235.00 14.144 14.127 14.163 1.030 40 39 0.00062 Auto 719 14.160 Default 0 0 0 0 0 0 63.24 0.00 0.00 7 147.00 0 0 63.24 0.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701 2.19 mg/L 0.00000 +97 Malate C2-C4_TMS 3_m3 Target 1 236.00 14.152 14.123 14.183 2.130 96 45 0.00148 Auto 729 14.160 Default 0 0 0 0 1401 796 63.24 1459.38 0.00 35 147.00 1401 796 63.24 1459.38 233.00 216 111 17.93 225.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701 10.00 mg/L 0.00000 +98 Methionine C2-C5_TMS 2_m0 Target 1 176.00 14.506 14.477 14.530 1.530 467 305 0.00719 Auto 739 14.518 Default 0 0 0 0 931 559 73.15 199.36 0.00 45 128.00 931 559 73.15 199.36 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 0.42 mg/L 0.00000 +99 Methionine C2-C5_TMS 2_m1 Target 1 177.00 14.512 14.477 14.537 1.680 2360 1405 0.03636 Auto 749 14.518 Default 0 0 0 0 931 559 73.15 39.45 0.00 43 128.00 931 559 73.15 39.45 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1731 5.80 mg/L 0.00000 +100 Methionine C2-C5_TMS 2_m2 Target 1 178.00 14.510 14.473 14.543 1.930 3786 1966 0.05832 Auto 758 14.518 Default 0 0 0 0 931 559 73.15 24.59 0.00 43 128.00 931 559 73.15 24.59 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 6.18 mg/L 0.00000 +101 Methionine C2-C5_TMS 2_m3 Target 1 179.00 14.507 14.473 14.550 2.130 2546 1193 0.03922 Auto 767 14.518 Default 0 0 0 0 931 559 73.15 36.57 0.00 30 128.00 931 559 73.15 36.57 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 13.26 mg/L 0.00000 +102 Methionine C2-C5_TMS 2_m4 Target 1 180.00 14.511 14.483 14.553 1.930 670 347 0.01032 Auto 777 14.518 Default 0 0 0 0 931 559 73.15 138.96 0.00 35 128.00 931 559 73.15 138.96 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 46.27 mg/L 0.00000 +103 Aspartate C2-C4_TMS 3_m0 Target 1 232.00 14.559 14.503 14.653 1.970 38637 19578 0.59521 Auto 787 14.566 Default 0 0 0 0 375120 178344 79.37 970.88 0.00 47 73.00 375120 178344 79.37 970.88 128.00 449 309 51.94 1.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 4121.68 mg/L 0.00000 +104 Aspartate C2-C4_TMS 3_m1 Target 1 233.00 14.559 14.500 14.653 1.890 108852 57683 1.67689 Auto 793 14.566 Default 0 0 0 0 375120 178344 79.37 344.62 0.00 47 73.00 375120 178344 79.37 344.62 128.00 449 309 51.94 0.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 2958.10 mg/L 0.00000 +105 Aspartate C2-C4_TMS 3_m2 Target 1 234.00 14.558 14.510 14.603 1.930 119678 62125 1.84366 Auto 799 14.566 Default 0 0 0 0 375120 178344 79.37 313.44 0.00 46 73.00 375120 178344 79.37 313.44 128.00 449 309 51.94 0.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 1313.21 mg/L 0.00000 +106 Aspartate C2-C4_TMS 3_m3 Target 1 235.00 14.558 14.503 14.610 1.880 57857 30701 0.89130 Auto 807 14.566 Default 0 0 0 0 375120 178344 79.37 648.36 0.00 47 73.00 375120 178344 79.37 648.36 128.00 449 309 51.94 0.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 2361.62 mg/L 0.00000 +107 2oxoglutarate(1MEOX) C1-C5_TMS 2_m5 Target 1 293.00 15.217 15.203 15.230 1.290 31 24 0.00048 Auto 816 15.222 Default 0 0 0 0 1379 810 63.24 4448.39 0.00 5 147.00 1379 810 63.24 4448.39 233.00 49 28 17.93 158.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788 12.00 mg/L 0.00000 +108 2oxoglutarate(1MEOX) C1-C5_TMS 2_m0 Target 1 288.00 15.218 15.207 15.257 1.850 76 41 0.00117 Auto 828 15.222 Default 0 0 0 0 1379 810 63.24 1814.47 0.00 10 147.00 1379 810 63.24 1814.47 233.00 49 28 17.93 64.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788 2.73 mg/L 0.00000 +109 2oxoglutarate(1MEOX) C1-C5_TMS 2_m1 Target 1 289.00 15.217 15.203 15.237 1.400 28 20 0.00043 Auto 837 15.222 Default 0 0 0 0 1379 810 63.24 4925.00 0.00 14 147.00 1379 810 63.24 4925.00 233.00 49 28 17.93 175.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788 2.04 mg/L 0.00000 +110 2oxoglutarate(1MEOX) C1-C5_TMS 2_m2 Target 1 290.00 15.253 15.210 15.280 1.520 347 229 0.00535 Auto 849 15.222 Default 0 0 0 0 2812 1446 63.24 810.38 0.00 17 147.00 2812 1446 63.24 810.38 233.00 39 31 17.93 11.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1791 16.96 mg/L 0.00000 +111 2oxoglutarate(1MEOX) C1-C5_TMS 2_m3 Target 1 291.00 15.218 15.193 15.227 1.380 33 24 0.00051 Auto 859 15.222 Default 0 0 0 0 1379 810 63.24 4178.79 0.00 9 147.00 1379 810 63.24 4178.79 233.00 49 28 17.93 148.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788 5.33 mg/L 0.00000 +112 2oxoglutarate(1MEOX) C1-C5_TMS 2_m4 Target 1 292.00 15.197 15.177 15.233 1.750 154 88 0.00237 Auto 870 15.222 Default 0 0 0 0 805 622 63.24 522.73 0.00 23 147.00 805 622 63.24 522.73 233.00 49 28 17.93 31.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1786 88.00 mg/L 0.00000 +113 Glutamate C2-C5_TMS 3_m0 Target 1 246.00 15.745 15.700 15.827 1.980 15889 8005 0.24477 Auto 881 15.745 Default 0 0 0 0 196601 105584 79.37 1237.34 0.00 66 73.00 196601 105584 79.37 1237.34 128.00 15508 7849 51.94 97.60 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 640.40 mg/L 0.00000 +114 Glutamate C2-C5_TMS 3_m1 Target 1 247.00 15.745 15.697 15.813 1.930 57485 29860 0.88557 Auto 886 15.745 Default 0 0 0 0 196601 105584 79.37 342.00 0.00 67 73.00 196601 105584 79.37 342.00 128.00 15508 7849 51.94 26.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 332.70 mg/L 0.00000 +115 Glutamate C2-C5_TMS 3_m2 Target 1 248.00 15.744 15.697 15.800 1.910 94542 49382 1.45644 Auto 891 15.745 Default 0 0 0 0 196601 105584 79.37 207.95 0.00 68 73.00 196601 105584 79.37 207.95 128.00 15508 7849 51.94 16.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 1936.55 mg/L 0.00000 +116 Glutamate C2-C5_TMS 3_m3 Target 1 249.00 15.744 15.700 15.830 1.930 76009 39408 1.17093 Auto 896 15.745 Default 0 0 0 0 196601 105584 79.37 258.65 0.00 65 73.00 196601 105584 79.37 258.65 128.00 15508 7849 51.94 20.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 1169.17 mg/L 0.00000 +117 Glutamate C2-C5_TMS 3_m4 Target 1 250.00 15.743 15.693 15.817 1.930 34552 17892 0.53228 Auto 902 15.745 Default 0 0 0 0 196601 105584 79.37 569.00 0.00 67 73.00 196601 105584 79.37 569.00 128.00 15508 7849 51.94 44.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 911.69 mg/L 0.00000 +118 Phenylalanine C1-C2_TMS 2_m0 Target 1 218.00 15.834 15.790 15.883 1.880 30206 16027 0.46533 Auto 907 15.830 Default 0 0 0 0 146032 76767 79.37 483.45 0.00 39 73.00 146032 76767 79.37 483.45 128.00 151 116 51.94 0.50 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 1099.89 mg/L 0.00000 +119 Phenylalanine C1-C2_TMS 2_m1 Target 1 219.00 15.833 15.787 15.880 1.890 56708 30079 0.87360 Auto 914 15.830 Default 0 0 0 0 146032 76767 79.37 257.52 0.00 39 73.00 146032 76767 79.37 257.52 128.00 151 116 51.94 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 107.89 mg/L 0.00000 +120 Phenylalanine C1-C2_TMS 2_m2 Target 1 220.00 15.832 15.783 15.893 1.850 40046 21616 0.61692 Auto 922 15.830 Default 0 0 0 0 146032 76767 79.37 364.66 0.00 39 73.00 146032 76767 79.37 364.66 128.00 151 116 51.94 0.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 613.22 mg/L 0.00000 +121 Phenylalanine C2-C9_TMS 2_m0 Target 1 192.00 15.831 15.793 15.917 1.810 892 492 0.01374 Auto 930 15.830 Default 0 0 0 0 146032 76767 79.37 16371.30 0.00 39 73.00 146032 76767 79.37 16371.30 128.00 151 116 51.94 16.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 123.00 mg/L 0.00000 +122 Phenylalanine C2-C9_TMS 2_m1 Target 1 193.00 15.835 15.797 15.870 2.130 2572 1208 0.03962 Auto 940 15.830 Default 0 0 0 0 146032 76767 79.37 5677.76 0.00 40 73.00 146032 76767 79.37 5677.76 128.00 151 116 51.94 5.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 65.65 mg/L 0.00000 +123 Phenylalanine C2-C9_TMS 2_m2 Target 1 194.00 15.834 15.777 15.893 1.810 10358 5721 0.15957 Auto 948 15.830 Default 0 0 0 0 146032 76767 79.37 1409.85 0.00 39 73.00 146032 76767 79.37 1409.85 128.00 151 116 51.94 1.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 762.80 mg/L 0.00000 +124 Phenylalanine C2-C9_TMS 2_m3 Target 1 195.00 15.834 15.790 15.883 1.870 20656 11065 0.31821 Auto 956 15.830 Default 0 0 0 0 146032 76767 79.37 706.97 0.00 39 73.00 146032 76767 79.37 706.97 128.00 151 116 51.94 0.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 1580.71 mg/L 0.00000 +125 Phenylalanine C2-C9_TMS 2_m4 Target 1 196.00 15.832 15.783 15.887 1.960 22488 11445 0.34643 Auto 964 15.830 Default 0 0 0 0 146032 76767 79.37 649.38 0.00 39 73.00 146032 76767 79.37 649.38 128.00 151 116 51.94 0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 143.96 mg/L 0.00000 +126 Phenylalanine C2-C9_TMS 2_m5 Target 1 197.00 15.832 15.783 15.917 1.990 22697 11416 0.34965 Auto 971 15.830 Default 0 0 0 0 146032 76767 79.37 643.40 0.00 39 73.00 146032 76767 79.37 643.40 128.00 151 116 51.94 0.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 2854.00 mg/L 0.00000 +127 Phenylalanine C2-C9_TMS 2_m6 Target 1 198.00 15.833 15.783 15.890 1.770 11496 6477 0.17710 Auto 979 15.830 Default 0 0 0 0 146032 76767 79.37 1270.29 0.00 39 73.00 146032 76767 79.37 1270.29 128.00 151 116 51.94 1.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 2159.00 mg/L 0.00000 +128 Phenylalanine C2-C9_TMS 2_m7 Target 1 199.00 15.834 15.777 15.897 2.110 3695 1754 0.05692 Auto 987 15.830 Default 0 0 0 0 146032 76767 79.37 3952.15 0.00 39 73.00 146032 76767 79.37 3952.15 128.00 151 116 51.94 4.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 184.63 mg/L 0.00000 +129 Phenylalanine C2-C9_TMS 2_m8 Target 1 200.00 15.835 15.797 15.883 1.940 1680 868 0.02588 Auto 994 15.830 Default 0 0 0 0 146032 76767 79.37 8692.38 0.00 39 73.00 146032 76767 79.37 8692.38 128.00 151 116 51.94 8.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 25.16 mg/L 0.00000 +130 Asparagine C2-C4_TMS 3_m0 Target 1 231.00 16.356 16.317 16.377 1.820 102 56 0.00157 Auto 1001 16.359 Default 0 0 0 0 0 0 79.37 0.00 0.00 10 73.00 0 0 79.37 0.00 128.00 73 28 51.94 71.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886 33.60 mg/L 0.00000 +131 Asparagine C2-C4_TMS 3_m1 Target 1 232.00 16.358 16.317 16.377 2.430 114 47 0.00176 Auto 1012 16.359 Default 0 0 0 0 0 0 79.37 0.00 0.00 10 73.00 0 0 79.37 0.00 128.00 73 28 51.94 64.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886 1.00 mg/L 0.00000 +132 Asparagine C2-C4_TMS 3_m2 Target 1 233.00 16.346 16.327 16.370 1.280 46 36 0.00071 Auto 1022 16.359 Default 0 0 0 0 0 0 79.37 0.00 0.00 15 73.00 0 0 79.37 0.00 128.00 73 28 51.94 158.70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885 1.45 mg/L 0.00000 +133 Asparagine C2-C4_TMS 3_m3 Target 1 234.00 16.388 16.350 16.413 2.350 113 48 0.00174 Auto 1030 16.359 Default 0 0 0 0 1106 478 79.37 978.76 0.00 20 73.00 1106 478 79.37 978.76 128.00 66 45 51.94 58.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1889 1.26 mg/L 0.00000 +134 Asparagine C2-C4_TMS 2_m0 Target 1 159.00 16.800 16.777 16.823 1.400 203 145 0.00313 Auto 1039 16.821 Default 0 0 0 0 1268 497 79.37 624.63 0.00 22 73.00 1268 497 79.37 624.63 128.00 24 15 51.94 11.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1924 0.96 mg/L 0.00000 +135 Asparagine C2-C4_TMS 2_m1 Target 1 160.00 16.741 16.727 16.767 1.100 195 177 0.00300 Auto 1048 16.821 Default 0 0 0 0 872 653 79.37 447.18 0.00 21 73.00 872 653 79.37 447.18 128.00 127 103 51.94 65.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1919 1.03 mg/L 0.00000 +136 Asparagine C2-C4_TMS 2_m2 Target 1 161.00 16.825 16.793 16.857 1.790 191 107 0.00294 Auto 1055 16.821 Default 0 0 0 0 1268 497 79.37 663.87 0.00 19 73.00 1268 497 79.37 663.87 128.00 24 15 51.94 12.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1926 0.55 mg/L 0.00000 +137 Asparagine C2-C4_TMS 2_m3 Target 1 162.00 16.868 16.853 16.887 1.000 30 30 0.00046 Auto 1063 16.821 Default 0 0 0 0 0 0 79.37 0.00 0.00 12 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1930 0.18 mg/L 0.00000 +140 Glutamine C2-C5_TMS 3_m0 Target 1 245.00 17.534 17.507 17.560 1.650 214 130 0.00330 Auto 1081 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 14 73.00 0 0 79.37 0.00 128.00 57 34 51.94 26.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986 8.12 mg/L 0.00000 +141 Glutamine C2-C5_TMS 3_m1 Target 1 246.00 17.510 17.493 17.563 1.720 50 29 0.00077 Auto 1089 17.540 Default 0 0 0 0 3661 1648 79.37 7322.00 0.00 24 73.00 3661 1648 79.37 7322.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1984 0.60 mg/L 0.00000 +142 Glutamine C2-C5_TMS 3_m2 Target 1 247.00 17.553 17.537 17.573 1.840 247 134 0.00381 Auto 1098 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 17 18 51.94 6.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988 4.74 mg/L 0.00000 +143 Glutamine C2-C5_TMS 3_m3 Target 1 248.00 17.500 17.487 17.520 1.430 30 21 0.00046 Auto 1106 17.540 Default 0 0 0 0 3661 1648 79.37 12203.33 0.00 18 73.00 3661 1648 79.37 12203.33 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1983 0.72 mg/L 0.00000 +144 Glutamine C2-C5_TMS 3_m4 Target 1 249.00 17.554 17.537 17.573 1.240 47 38 0.00072 Auto 1116 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 17 18 51.94 36.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988 1.65 mg/L 0.00000 +145 Ornithine C1-C5_TMS 4_m0 Target 1 420.00 18.184 18.150 18.207 1.550 184 119 0.00283 Auto 1125 18.195 Default 0 0 0 0 0 0 79.37 0.00 0.00 23 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033 27.05 mg/L 0.00000 +146 Ornithine C1-C5_TMS 4_m1 Target 1 421.00 18.207 18.177 18.247 2.870 86 30 0.00132 Auto 1133 18.195 Default 0 0 0 0 0 0 79.37 0.00 0.00 20 73.00 0 0 79.37 0.00 128.00 406 181 51.94 472.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2035 2.90 mg/L 0.00000 +147 Ornithine C1-C5_TMS 4_m2 Target 1 422.00 18.187 18.177 18.227 1.800 45 25 0.00069 Auto 1140 18.195 Default 0 0 0 0 0 0 79.37 0.00 0.00 12 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033 2.98 mg/L 0.00000 +148 Ornithine C1-C5_TMS 4_m3 Target 1 423.00 18.188 18.170 18.203 1.080 14 13 0.00022 Auto 1146 18.195 Default 0 0 0 0 0 0 79.37 0.00 0.00 13 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033 0.85 mg/L 0.00000 +149 Ornithine C1-C5_TMS 4_m4 Target 1 424.00 18.178 18.153 18.217 2.060 103 50 0.00159 Auto 1154 18.195 Default 0 0 0 0 0 0 79.37 0.00 0.00 26 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033 3.76 mg/L 0.00000 +150 Ornithine C1-C5_TMS 4_m5 Target 1 425.00 18.199 18.160 18.227 2.520 106 42 0.00163 Auto 1162 18.195 Default 0 0 0 0 0 0 79.37 0.00 0.00 16 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034 6.00 mg/L 0.00000 +151 Citrate C1-C6_TMS 4_m0 Target 1 465.00 18.298 18.277 18.320 1.410 58 41 0.00089 Auto 1170 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 13 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041 1.96 mg/L 0.00000 +152 Citrate C1-C6_TMS 4_m1 Target 1 466.00 18.301 18.287 18.320 1.210 41 34 0.00063 Auto 1175 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 7 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041 2.71 mg/L 0.00000 +153 Citrate C1-C6_TMS 4_m2 Target 1 467.00 18.308 18.287 18.327 1.380 87 63 0.00134 Auto 1180 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 16 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042 37.80 mg/L 0.00000 +154 Citrate C1-C6_TMS 4_m3 Target 1 468.00 18.283 18.263 18.320 1.930 81 42 0.00125 Auto 1185 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 27 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 2.63 mg/L 0.00000 +155 Citrate C1-C6_TMS 4_m4 Target 1 469.00 18.315 18.293 18.333 1.500 36 24 0.00055 Auto 1188 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 3 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042 2.11 mg/L 0.00000 +156 Citrate C1-C6_TMS 4_m5 Target 1 470.00 18.278 18.270 18.307 1.180 33 28 0.00051 Auto 1192 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 25 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 0.87 mg/L 0.00000 +157 Citrate C1-C6_TMS 4_m6 Target 1 471.00 18.329 18.303 18.350 1.500 45 30 0.00069 Auto 1196 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 14 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2043 1.22 mg/L 0.00000 +158 Citrate C1-C5_TMS 4_m0 Target 1 273.00 18.286 18.230 18.310 2.110 610 289 0.00940 Auto 1198 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 33 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 37.16 mg/L 0.00000 +159 Citrate C1-C5_TMS 4_m1 Target 1 274.00 18.280 18.260 18.303 1.350 287 212 0.00442 Auto 1203 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 32 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 13.51 mg/L 0.00000 +160 Citrate C1-C5_TMS 4_m2 Target 1 275.00 18.267 18.243 18.307 2.310 383 166 0.00590 Auto 1208 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 12 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 20.75 mg/L 0.00000 +161 Citrate C1-C5_TMS 4_m3 Target 1 276.00 18.284 18.263 18.300 1.310 94 72 0.00145 Auto 1213 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 34 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 43.20 mg/L 0.00000 +162 Citrate C1-C5_TMS 4_m4 Target 1 277.00 18.288 18.270 18.307 1.620 81 50 0.00125 Auto 1218 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 24 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 8.06 mg/L 0.00000 +163 Citrate C1-C5_TMS 4_m5 Target 1 278.00 18.297 18.283 18.337 1.770 83 47 0.00128 Auto 1223 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 7 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041 1.67 mg/L 0.00000 +164 Citrate C1-C5_TMS 4_m0 Target 1 363.00 18.287 18.267 18.303 1.420 47 33 0.00072 Auto 1227 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 25 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 19.80 mg/L 0.00000 +165 Citrate C1-C5_TMS 4_m1 Target 1 364.00 18.300 18.287 18.323 1.330 60 45 0.00092 Auto 1232 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 7 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041 20.45 mg/L 0.00000 +166 Citrate C1-C5_TMS 4_m2 Target 1 365.00 18.284 18.263 18.307 1.330 136 102 0.00210 Auto 1237 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 29 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 7.03 mg/L 0.00000 +167 Citrate C1-C5_TMS 4_m3 Target 1 366.00 18.273 18.257 18.300 1.560 53 34 0.00082 Auto 1241 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 28 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 6.07 mg/L 0.00000 +168 Citrate C1-C5_TMS 4_m4 Target 1 367.00 18.284 18.263 18.303 1.240 89 72 0.00137 Auto 1246 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 32 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 41.14 mg/L 0.00000 +169 Citrate C1-C5_TMS 4_m5 Target 1 368.00 18.290 18.263 18.317 2.250 90 40 0.00139 Auto 1252 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 24 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 5.13 mg/L 0.00000 +170 Fructose(1MEOX)iso1 C4-C6_TMS 5_m0 Target 1 307.00 Not Identified 19.302 Default 0 0 0 0 +171 Fructose(1MEOX)iso1 C4-C6_TMS 5_m1 Target 1 308.00 19.321 19.263 19.347 2.610 81 31 0.00125 Auto 1255 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 33 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 0.74 mg/L 0.00000 +172 Fructose(1MEOX)iso1 C4-C6_TMS 5_m2 Target 1 309.00 19.285 19.263 19.303 1.280 123 96 0.00189 Auto 1257 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 20 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2106 57.60 mg/L 0.00000 +173 Fructose(1MEOX)iso1 C4-C6_TMS 5_m3 Target 1 310.00 19.305 19.283 19.340 2.060 99 48 0.00153 Auto 1261 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 24 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 4.80 mg/L 0.00000 +174 Fructose(1MEOX)iso1 C1-C4_TMS 5_m0 Target 1 364.00 19.305 19.283 19.323 1.590 162 102 0.00250 Auto 1265 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 15 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 5.40 mg/L 0.00000 +175 Fructose(1MEOX)iso1 C1-C4_TMS 5_m1 Target 1 365.00 19.315 19.290 19.347 2.320 109 47 0.00168 Auto 1269 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 22 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 47.00 mg/L 0.00000 +176 Fructose(1MEOX)iso1 C1-C4_TMS 5_m2 Target 1 366.00 19.293 19.280 19.310 0.950 21 22 0.00032 Auto 1273 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 16 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 3.83 mg/L 0.00000 +177 Fructose(1MEOX)iso1 C1-C4_TMS 5_m3 Target 1 367.00 19.314 19.293 19.330 1.600 93 58 0.00143 Auto 1277 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 20 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 4.59 mg/L 0.00000 +178 Fructose(1MEOX)iso1 C1-C4_TMS 5_m4 Target 1 368.00 19.293 19.270 19.320 1.830 115 63 0.00177 Auto 1280 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 20 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 9.45 mg/L 0.00000 +180 Fructose(1MEOX)iso2 C4-C6_TMS 5_m0 Target 1 307.00 19.491 19.470 19.520 1.330 231 174 0.00356 Auto 1283 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 30 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 1.86 mg/L 0.00000 +181 Fructose(1MEOX)iso2 C4-C6_TMS 5_m1 Target 1 308.00 19.475 19.450 19.557 3.210 77 24 0.00119 Auto 1284 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 23 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 1.09 mg/L 0.00000 +182 Fructose(1MEOX)iso2 C4-C6_TMS 5_m2 Target 1 309.00 19.511 19.490 19.533 1.450 280 193 0.00431 Auto 1287 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 16 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118 9.65 mg/L 0.00000 +183 Fructose(1MEOX)iso2 C4-C6_TMS 5_m3 Target 1 310.00 19.476 19.440 19.510 2.450 108 44 0.00166 Auto 1290 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 27 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 8.96 mg/L 0.00000 +184 Fructose(1MEOX)iso2 C1-C4_TMS 5_m0 Target 1 364.00 19.508 19.460 19.530 2.310 113 49 0.00174 Auto 1292 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 19 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118 2.17 mg/L 0.00000 +185 Fructose(1MEOX)iso2 C1-C4_TMS 5_m1 Target 1 365.00 19.485 19.463 19.500 1.280 23 18 0.00035 Auto 1296 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 44 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 4.50 mg/L 0.00000 +186 Fructose(1MEOX)iso2 C1-C4_TMS 5_m2 Target 1 366.00 19.463 19.447 19.483 0.940 17 18 0.00026 Auto 1300 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 13 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116 1.24 mg/L 0.00000 +187 Fructose(1MEOX)iso2 C1-C4_TMS 5_m3 Target 1 367.00 19.505 19.490 19.527 1.150 23 20 0.00035 Auto 1303 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 13 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118 0.90 mg/L 0.00000 +188 Fructose(1MEOX)iso2 C1-C4_TMS 5_m4 Target 1 368.00 19.483 19.467 19.493 1.000 10 10 0.00015 Auto 1308 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 33 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 0.33 mg/L 0.00000 +189 Galactose(1MEOX)iso1 C3-C6_TMS 5_m0 Target 1 319.00 Not Identified 19.664 Default 0 0 0 0 +190 Galactose(1MEOX)iso1 C3-C6_TMS 5_m1 Target 1 320.00 Not Identified 19.664 Default 0 0 0 0 +191 Galactose(1MEOX)iso1 C3-C6_TMS 5_m2 Target 1 321.00 19.643 19.623 19.670 1.590 46 29 0.00071 Auto 1310 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 24 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2126 0.26 mg/L 0.00000 +192 Galactose(1MEOX)iso1 C3-C6_TMS 5_m3 Target 1 322.00 19.653 19.643 19.677 1.000 23 23 0.00035 Auto 1312 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 5 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2126 1.47 mg/L 0.00000 +193 Galactose(1MEOX)iso1 C3-C6_TMS 5_m4 Target 1 323.00 19.653 19.633 19.660 1.070 30 28 0.00046 Auto 1315 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 15 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2126 4.31 mg/L 0.00000 +194 Galactose(1MEOX)iso1 C1-C2_TMS 5_m0 Target 1 160.00 19.657 19.637 19.703 2.230 158 71 0.00243 Auto 1319 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 14 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2126 1.00 mg/L 0.00000 +195 Galactose(1MEOX)iso1 C1-C2_TMS 5_m1 Target 1 161.00 19.682 19.653 19.690 1.420 145 102 0.00223 Auto 1321 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 13 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128 1.69 mg/L 0.00000 +196 Galactose(1MEOX)iso1 C1-C2_TMS 5_m2 Target 1 162.00 19.687 19.667 19.700 1.380 33 24 0.00051 Auto 1324 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 11 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128 0.43 mg/L 0.00000 +197 Glucose(1MEOX)iso1 C3-C6_TMS 5_m0 Target 1 319.00 19.751 19.733 19.770 1.160 177 152 0.00273 Auto 1325 19.774 Default 0 0 0 0 177 152 65.81 100.00 0.00 22 319.00 177 152 65.81 100.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131 0.06 mg/L 0.00000 +198 Glucose(1MEOX)iso1 C3-C6_TMS 5_m1 Target 1 320.00 Not Identified 19.774 Default 0 0 0 0 +199 Glucose(1MEOX)iso1 C3-C6_TMS 5_m2 Target 1 321.00 19.754 19.733 19.773 1.160 157 135 0.00242 Auto 1328 19.774 Default 0 0 0 0 177 152 65.81 112.74 0.00 24 319.00 177 152 65.81 112.74 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131 0.09 mg/L 0.00000 +200 Glucose(1MEOX)iso1 C3-C6_TMS 5_m3 Target 1 322.00 19.753 19.733 19.777 1.180 40 34 0.00062 Auto 1331 19.774 Default 0 0 0 0 177 152 65.81 442.50 0.00 25 319.00 177 152 65.81 442.50 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131 0.20 mg/L 0.00000 +201 Glucose(1MEOX)iso1 C3-C6_TMS 5_m4 Target 1 323.00 19.793 19.760 19.817 1.800 27 15 0.00042 Auto 1335 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 7 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2134 0.15 mg/L 0.00000 +202 Glucose(1MEOX)iso1 C1-C2 _TMS 5_m0 Target 1 160.00 19.763 19.747 19.773 1.110 124 112 0.00191 Auto 1338 19.774 Default 0 0 0 0 177 152 65.81 142.74 0.00 28 319.00 177 152 65.81 142.74 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132 0.04 mg/L 0.00000 +203 Glucose(1MEOX)iso1 C1-C2 _TMS 5_m1 Target 1 161.00 19.776 19.753 19.807 1.900 473 249 0.00729 Auto 1343 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 20 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133 0.70 mg/L 0.00000 +204 Glucose(1MEOX)iso1 C1-C2 _TMS 5_m2 Target 1 162.00 19.772 19.743 19.790 1.720 397 231 0.00612 Auto 1346 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 29 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132 4.83 mg/L 0.00000 +205 Lysine C2-C6_TMS 4_m0 Target 1 317.00 19.853 19.820 19.910 2.940 1507 512 0.02322 Auto 1351 19.869 Default 0 0 0 0 149078 58861 69.98 9892.37 0.00 64 73.00 149078 58861 69.98 9892.37 174.00 68697 26139 68.13 4558.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 83.35 mg/L 0.00000 +206 Lysine C2-C6_TMS 4_m1 Target 1 318.00 19.855 19.810 19.930 2.770 5384 1946 0.08294 Auto 1356 19.869 Default 0 0 0 0 149078 58861 69.98 2768.91 0.00 64 73.00 149078 58861 69.98 2768.91 174.00 68697 26139 68.13 1275.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 113.26 mg/L 0.00000 +207 Lysine C2-C6_TMS 4_m2 Target 1 319.00 19.859 19.833 19.907 2.100 8622 4097 0.13282 Auto 1359 19.869 Default 0 0 0 0 149078 58861 69.98 1729.04 0.00 62 73.00 149078 58861 69.98 1729.04 174.00 68697 26139 68.13 796.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 7.40 mg/L 0.00000 +208 Lysine C2-C6_TMS 4_m3 Target 1 320.00 19.862 19.810 19.910 2.670 15418 5777 0.23752 Auto 1362 19.869 Default 0 0 0 0 149078 58861 69.98 966.91 0.00 63 73.00 149078 58861 69.98 966.91 174.00 68697 26139 68.13 445.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 54.67 mg/L 0.00000 +209 Lysine C2-C6_TMS 4_m4 Target 1 321.00 19.860 19.787 19.917 2.850 10246 3599 0.15784 Auto 1365 19.869 Default 0 0 0 0 149078 58861 69.98 1454.99 0.00 64 73.00 149078 58861 69.98 1454.99 174.00 68697 26139 68.13 670.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 1058.53 mg/L 0.00000 +210 Lysine C2-C6_TMS 4_m5 Target 1 322.00 19.855 19.777 19.957 2.530 4524 1790 0.06969 Auto 1369 19.869 Default 0 0 0 0 149078 58861 69.98 3295.27 0.00 63 73.00 149078 58861 69.98 3295.27 174.00 68697 26139 68.13 1518.50 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 213.10 mg/L 0.00000 +211 Tyrosine C1-C2_TMS 3_m0 Target 1 218.00 20.182 20.140 20.237 2.440 30991 12698 0.47742 Auto 1373 20.190 Default 0 0 0 0 81424 32360 79.37 262.73 0.00 37 73.00 81424 32360 79.37 262.73 128.00 126 80 51.94 0.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 29.81 mg/L 0.00000 +212 Tyrosine C1-C2_TMS 3_m1 Target 1 219.00 20.182 20.120 20.260 2.760 77027 27931 1.18662 Auto 1379 20.190 Default 0 0 0 0 81424 32360 79.37 105.71 0.00 37 73.00 81424 32360 79.37 105.71 128.00 126 80 51.94 0.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 342.95 mg/L 0.00000 +213 Tyrosine C1-C2_TMS 3_m2 Target 1 220.00 20.180 20.117 20.257 2.890 46360 16056 0.71419 Auto 1385 20.190 Default 0 0 0 0 81424 32360 79.37 175.63 0.00 37 73.00 81424 32360 79.37 175.63 128.00 126 80 51.94 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 209.06 mg/L 0.00000 +214 Tyrosine C2-C9_TMS 3_m0 Target 1 280.00 20.191 20.153 20.247 2.070 531 257 0.00818 Auto 1392 20.190 Default 0 0 0 0 81424 32360 79.37 15334.09 0.00 38 73.00 81424 32360 79.37 15334.09 128.00 126 80 51.94 23.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 7.42 mg/L 0.00000 +215 Tyrosine C2-C9_TMS 3_m1 Target 1 281.00 20.182 20.160 20.213 1.480 585 395 0.00901 Auto 1400 20.190 Default 0 0 0 0 81424 32360 79.37 13918.63 0.00 36 73.00 81424 32360 79.37 13918.63 128.00 126 80 51.94 21.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 62.07 mg/L 0.00000 +216 Tyrosine C2-C9_TMS 3_m2 Target 1 282.00 20.180 20.147 20.233 2.190 2467 1127 0.03800 Auto 1407 20.190 Default 0 0 0 0 81424 32360 79.37 3300.53 0.00 37 73.00 81424 32360 79.37 3300.53 128.00 126 80 51.94 5.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 20.31 mg/L 0.00000 +217 Tyrosine C2-C9_TMS 3_m3 Target 1 283.00 20.187 20.137 20.247 3.030 4259 1406 0.06561 Auto 1414 20.190 Default 0 0 0 0 81424 32360 79.37 1911.81 0.00 38 73.00 81424 32360 79.37 1911.81 128.00 126 80 51.94 2.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 180.26 mg/L 0.00000 +218 Tyrosine C2-C9_TMS 3_m4 Target 1 284.00 20.184 20.123 20.277 2.500 5517 2208 0.08499 Auto 1422 20.190 Default 0 0 0 0 81424 32360 79.37 1475.88 0.00 37 73.00 81424 32360 79.37 1475.88 128.00 126 80 51.94 2.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 368.00 mg/L 0.00000 +219 Tyrosine C2-C9_TMS 3_m5 Target 1 285.00 20.186 20.127 20.267 2.830 6431 2273 0.09907 Auto 1429 20.190 Default 0 0 0 0 81424 32360 79.37 1266.12 0.00 37 73.00 81424 32360 79.37 1266.12 128.00 126 80 51.94 1.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 441.97 mg/L 0.00000 +220 Tyrosine C2-C9_TMS 3_m6 Target 1 286.00 20.176 20.123 20.237 3.220 3077 957 0.04740 Auto 1436 20.190 Default 0 0 0 0 81424 32360 79.37 2646.21 0.00 38 73.00 81424 32360 79.37 2646.21 128.00 126 80 51.94 4.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 638.00 mg/L 0.00000 +221 Tyrosine C2-C9_TMS 3_m7 Target 1 287.00 20.173 20.117 20.233 2.810 1351 480 0.02081 Auto 1444 20.190 Default 0 0 0 0 81424 32360 79.37 6026.94 0.00 38 73.00 81424 32360 79.37 6026.94 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 12.97 mg/L 0.00000 +222 Tyrosine C2-C9_TMS 3_m8 Target 1 288.00 20.178 20.153 20.200 1.400 120 86 0.00185 Auto 1452 20.190 Default 0 0 0 0 81424 32360 79.37 67853.33 0.00 38 73.00 81424 32360 79.37 67853.33 128.00 126 80 51.94 105.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 28.67 mg/L 0.00000 +223 Tryptophan C1-C2_TMS 2_m0 Target 1 218.00 Not Identified 25.031 Default 0 0 0 0 +224 Tryptophan C1-C2_TMS 2_m1 Target 1 219.00 Not Identified 25.031 Default 0 0 0 0 +225 Tryptophan C1-C2_TMS 2_m2 Target 1 220.00 25.011 24.987 25.033 1.560 84 54 0.00129 Auto 1466 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 151 78 51.94 179.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 2.36 mg/L 0.00000 +226 Tryptophan C3-C11_TMS 2_m0 Target 1 130.00 25.021 25.000 25.040 1.190 115 97 0.00177 Auto 1473 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 5 73.00 0 0 79.37 0.00 128.00 151 78 51.94 131.30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2405 1.68 mg/L 0.00000 +227 Tryptophan C3-C11_TMS 2_m1 Target 1 131.00 25.013 24.990 25.033 1.320 83 63 0.00128 Auto 1478 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 21 73.00 0 0 79.37 0.00 128.00 151 78 51.94 181.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 2.85 mg/L 0.00000 +228 Tryptophan C3-C11_TMS 2_m2 Target 1 132.00 25.059 25.020 25.103 1.670 249 149 0.00384 Auto 1485 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 19 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2408 8.05 mg/L 0.00000 +229 Tryptophan C3-C11_TMS 2_m3 Target 1 133.00 25.050 24.960 25.067 4.410 749 170 0.01154 Auto 1489 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 16 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2408 42.50 mg/L 0.00000 +230 Tryptophan C3-C11_TMS 2_m4 Target 1 134.00 25.033 25.020 25.053 1.220 39 32 0.00060 Auto 1496 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 28 73.00 0 0 79.37 0.00 128.00 151 78 51.94 387.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406 4.87 mg/L 0.00000 +231 Tryptophan C3-C11_TMS 2_m5 Target 1 135.00 25.036 25.023 25.053 1.400 109 78 0.00168 Auto 1502 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 25 73.00 0 0 79.37 0.00 128.00 151 78 51.94 138.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406 1.81 mg/L 0.00000 +232 Tryptophan C3-C11_TMS 2_m6 Target 1 136.00 25.037 25.030 25.063 0.780 7 9 0.00011 Auto 1510 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 22 73.00 0 0 79.37 0.00 128.00 151 78 51.94 2157.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406 1.08 mg/L 0.00000 +233 Tryptophan C3-C11_TMS 2_m7 Target 1 137.00 25.013 24.993 25.043 2.060 35 17 0.00054 Auto 1515 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 11 73.00 0 0 79.37 0.00 128.00 151 78 51.94 431.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 0.93 mg/L 0.00000 +234 Tryptophan C3-C11_TMS 2_m8 Target 1 138.00 25.015 24.993 25.040 2.190 81 37 0.00125 Auto 1522 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 14 73.00 0 0 79.37 0.00 128.00 151 78 51.94 186.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2405 5.69 mg/L 0.00000 +235 Tryptophan C3-C11_TMS 2_m9 Target 1 139.00 25.016 24.987 25.037 1.320 50 38 0.00077 Auto 1528 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 12 73.00 0 0 79.37 0.00 128.00 151 78 51.94 302.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2405 0.71 mg/L 0.00000 +236 Tryptophan C1-C2_TMS 3_m0 Target 1 218.00 25.539 25.520 25.547 0.990 68 69 0.00105 Auto 1534 25.460 Default 0 0 0 0 1474 966 79.37 2167.65 0.00 20 73.00 1474 966 79.37 2167.65 128.00 35 25 51.94 51.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2450 1.12 mg/L 0.00000 +237 Tryptophan C1-C2_TMS 3_m1 Target 1 219.00 Not Identified 25.460 Default 0 0 0 0 +238 Tryptophan C1-C2_TMS 3_m2 Target 1 220.00 25.465 25.447 25.517 2.230 116 52 0.00179 Auto 1546 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 12 73.00 0 0 79.37 0.00 128.00 42 40 51.94 36.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444 3.71 mg/L 0.00000 +239 Tryptophan C3-C11_TMS 3_m0 Target 1 202.00 25.474 25.433 25.510 2.410 210 87 0.00324 Auto 1553 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 7 73.00 0 0 79.37 0.00 128.00 42 40 51.94 20.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444 4.83 mg/L 0.00000 +240 Tryptophan C3-C11_TMS 3_m1 Target 1 203.00 25.473 25.437 25.490 2.290 39 17 0.00060 Auto 1560 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 13 73.00 0 0 79.37 0.00 128.00 42 40 51.94 107.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444 3.00 mg/L 0.00000 +241 Tryptophan C3-C11_TMS 3_m2 Target 1 204.00 25.529 25.513 25.550 1.140 74 65 0.00114 Auto 1567 25.460 Default 0 0 0 0 1474 966 79.37 1991.89 0.00 27 73.00 1474 966 79.37 1991.89 128.00 35 25 51.94 47.30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2449 1.83 mg/L 0.00000 +242 Tryptophan C3-C11_TMS 3_m3 Target 1 205.00 Not Identified 25.460 Default 0 0 0 0 +243 Tryptophan C3-C11_TMS 3_m4 Target 1 206.00 25.444 25.423 25.463 1.170 116 99 0.00179 Auto 1578 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 13 73.00 0 0 79.37 0.00 128.00 169 131 51.94 145.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442 2.61 mg/L 0.00000 +244 Tryptophan C3-C11_TMS 3_m5 Target 1 207.00 25.445 25.427 25.460 1.170 168 143 0.00259 Auto 1585 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 169 131 51.94 100.60 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442 0.78 mg/L 0.00000 +245 Tryptophan C3-C11_TMS 3_m6 Target 1 208.00 25.460 25.447 25.477 1.140 67 59 0.00103 Auto 1593 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 16 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2443 0.68 mg/L 0.00000 +246 Tryptophan C3-C11_TMS 3_m7 Target 1 209.00 25.478 25.457 25.520 2.030 140 69 0.00216 Auto 1603 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 10 73.00 0 0 79.37 0.00 128.00 42 40 51.94 30.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2445 4.52 mg/L 0.00000 +247 Tryptophan C3-C11_TMS 3_m8 Target 1 210.00 25.474 25.453 25.490 1.320 90 68 0.00139 Auto 1612 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 14 73.00 0 0 79.37 0.00 128.00 42 40 51.94 46.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444 9.07 mg/L 0.00000 +248 Tryptophan C3-C11_TMS 3_m9 Target 1 211.00 25.453 25.430 25.470 1.450 87 60 0.00134 Auto 1620 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 11 73.00 0 0 79.37 0.00 128.00 169 131 51.94 194.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2443 7.50 mg/L 0.00000 +249 Sucrose (C1-C6gluc and fruc)_TMS 8_m0 Target 1 361.00 30.587 30.573 30.600 1.290 31 24 0.00048 Auto 1629 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 8 73.00 0 0 52.09 0.00 362.00 101 44 30.56 325.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 2.40 mg/L 0.00000 +250 Sucrose (C1-C6gluc and fruc)_TMS 8_m1 Target 1 362.00 30.590 30.563 30.610 2.300 101 44 0.00156 Auto 1638 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 9 73.00 0 0 52.09 0.00 362.00 101 44 30.56 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 9.26 mg/L 0.00000 +251 Sucrose (C1-C6gluc and fruc)_TMS 8_m2 Target 1 363.00 30.567 30.537 30.583 2.110 76 36 0.00117 Auto 1646 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 12 73.00 0 0 52.09 0.00 362.00 61 44 30.56 80.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2960 2.36 mg/L 0.00000 +252 Sucrose (C1-C6gluc and fruc)_TMS 8_m3 Target 1 364.00 30.591 30.560 30.627 2.230 78 35 0.00120 Auto 1654 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 8 73.00 0 0 52.09 0.00 362.00 101 44 30.56 129.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 2.49 mg/L 0.00000 +253 Sucrose (C1-C6gluc and fruc)_TMS 8_m4 Target 1 365.00 30.597 30.583 30.613 0.840 16 19 0.00025 Auto 1661 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 5 73.00 0 0 52.09 0.00 362.00 101 44 30.56 631.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 1.19 mg/L 0.00000 +254 Sucrose (C1-C6gluc and fruc)_TMS 8_m5 Target 1 366.00 30.582 30.557 30.613 2.280 91 40 0.00140 Auto 1668 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 11 73.00 0 0 52.09 0.00 362.00 101 44 30.56 110.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 7.69 mg/L 0.00000 +255 Sucrose (C1-C6gluc and fruc)_TMS 8_m6 Target 1 367.00 30.615 30.593 30.633 1.620 47 29 0.00072 Auto 1675 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 9 73.00 0 0 52.09 0.00 362.00 84 33 30.56 178.72 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2964 3.32 mg/L 0.00000 +256 Sucrose (C1-C6fructose)_TMS 8_m0 Target 1 451.00 30.594 30.570 30.620 1.680 67 40 0.00103 Auto 1682 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 6 73.00 0 0 52.09 0.00 362.00 101 44 30.56 150.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 2.19 mg/L 0.00000 +257 Sucrose (C1-C6fructose)_TMS 8_m1 Target 1 452.00 30.586 30.567 30.607 1.300 48 37 0.00074 Auto 1690 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 11 73.00 0 0 52.09 0.00 362.00 101 44 30.56 210.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 8.22 mg/L 0.00000 +258 Sucrose (C1-C6fructose)_TMS 8_m2 Target 1 453.00 30.580 30.567 30.593 1.110 10 9 0.00015 Auto 1699 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 8 73.00 0 0 52.09 0.00 362.00 101 44 30.56 1010.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 1.55 mg/L 0.00000 +259 Sucrose (C1-C6fructose)_TMS 8_m3 Target 1 454.00 30.595 30.547 30.640 2.710 222 82 0.00342 Auto 1706 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 6 73.00 0 0 52.09 0.00 362.00 101 44 30.56 45.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 3.14 mg/L 0.00000 +260 Sucrose (C1-C6fructose)_TMS 8_m4 Target 1 455.00 30.593 30.583 30.613 1.150 15 13 0.00023 Auto 1712 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 5 73.00 0 0 52.09 0.00 362.00 101 44 30.56 673.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 0.68 mg/L 0.00000 +261 Sucrose (C1-C6fructose)_TMS 8_m5 Target 1 456.00 30.592 30.573 30.620 1.610 45 28 0.00069 Auto 1720 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 10 73.00 0 0 52.09 0.00 362.00 101 44 30.56 224.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 0.96 mg/L 0.00000 +262 Sucrose (C1-C6fructose)_TMS 8_m6 Target 1 457.00 30.587 30.567 30.607 1.240 42 34 0.00065 Auto 1727 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 11 73.00 0 0 52.09 0.00 362.00 101 44 30.56 240.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 4.25 mg/L 0.00000 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/13CPROT2.txt Tue Oct 05 12:27:48 2021 +0000 @@ -0,0 +1,271 @@ +[Header] +Data File Name C:\Users\ydellero\Desktop\Projets CR\P2M2\TQD\210510_13C_Younes\13CPROT2.qgd +Output Date 23/08/2021 +Output Time 14:09:36 + +[MS Quantitative Results] +# of IDs 262 +ID# Name Type ISTD Group# Mass Ret.Time Start Time End Time A/H Area Height Conc. Mode Peak# Std.Ret.Time Calibration Curve 3rd 2nd 1st Constant Ref.Ion Area Ref.Ion Height Ref.Ion Set Ratio Ref.Ion Ratio Recovery SI Ref.Ion1 m/z Ref.Ion1 Area Ref.Ion1 Height Ref.Ion1 Set Ratio Ref.Ion1 Ratio Ref.Ion2 m/z Ref.Ion2 Area Ref.Ion2 Height Ref.Ion2 Set Ratio Ref.Ion2 Ratio Ref.Ion3 m/z Ref.Ion3 Area Ref.Ion3 Height Ref.Ion3 Set Ratio Ref.Ion3 Ratio Ref.Ion4 m/z Ref.Ion4 Area Ref.Ion4 Height Ref.Ion4 Set Ratio Ref.Ion4 Ratio Ref.Ion5 m/z Ref.Ion5 Area Ref.Ion5 Height Ref.Ion5 Set Ratio Ref.Ion5 Ratio Ret. Index S/N Unit Description Threshold +1 Glyoxylate (1MEOX) _TMS 1_m0 Target 1 160.00 6.405 6.393 6.423 1.080 14 13 0.00029 Auto 3 6.400 Default 0 0 0 0 0 0 84.50 0.00 0.00 18 73.00 0 0 84.50 0.00 59.00 142 129 49.59 1014.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218 4.87 mg/L 0.00000 +2 Glyoxylate (1MEOX) _TMS 1_m1 Target 1 161.00 6.381 6.343 6.403 1.620 241 149 0.00500 Auto 14 6.400 Default 0 0 0 0 0 0 84.50 0.00 0.00 35 73.00 0 0 84.50 0.00 59.00 488 352 49.59 202.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217 2.02 mg/L 0.00000 +3 Glyoxylate (1MEOX) _TMS 1_m2 Target 1 162.00 6.397 6.370 6.407 1.430 33 23 0.00068 Auto 26 6.400 Default 0 0 0 0 0 0 84.50 0.00 0.00 23 73.00 0 0 84.50 0.00 59.00 0 0 49.59 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218 1.70 mg/L 0.00000 +4 Pyruvate(1MEOX) C1-C3_TMS 1_m0 Target 1 174.00 7.232 7.183 7.253 2.190 276 126 0.00572 Auto 37 7.218 Default 0 0 0 0 1622 823 79.37 587.68 0.00 22 73.00 1622 823 79.37 587.68 128.00 39 31 51.94 14.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259 10.76 mg/L 0.00000 +5 Pyruvate(1MEOX) C1-C3_TMS 1_m1 Target 1 175.00 7.226 7.203 7.260 1.880 226 120 0.00469 Auto 48 7.218 Default 0 0 0 0 1622 823 79.37 717.70 0.00 18 73.00 1622 823 79.37 717.70 128.00 39 31 51.94 17.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259 33.33 mg/L 0.00000 +6 Pyruvate(1MEOX) C1-C3_TMS 1_m2 Target 1 176.00 7.229 7.220 7.253 1.020 46 45 0.00095 Auto 58 7.218 Default 0 0 0 0 1622 823 79.37 3526.09 0.00 10 73.00 1622 823 79.37 3526.09 128.00 39 31 51.94 84.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259 2.78 mg/L 0.00000 +7 Pyruvate(1MEOX) C1-C3_TMS 1_m3 Target 1 177.00 7.203 7.187 7.233 1.730 19 11 0.00039 Auto 68 7.218 Default 0 0 0 0 0 0 79.37 0.00 0.00 12 73.00 0 0 79.37 0.00 128.00 62 46 51.94 326.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258 0.66 mg/L 0.00000 +8 Glycolate_TMS 2_m0 Target 1 205.00 8.241 8.207 8.280 1.700 1617 952 0.03353 Auto 78 8.227 Default 0 0 0 0 225433 113091 84.87 13941.43 0.00 68 73.00 225433 113091 84.87 13941.43 177.00 97 83 21.52 6.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310 25.15 mg/L 0.00000 +9 Glycolate_TMS 2_m1 Target 1 206.00 8.224 8.197 8.230 1.250 208 167 0.00431 Auto 87 8.227 Default 0 0 0 0 0 0 84.87 0.00 0.00 4 73.00 0 0 84.87 0.00 177.00 58 24 21.52 27.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309 20.16 mg/L 0.00000 +10 Glycolate_TMS 2_m2 Target 1 207.00 8.240 8.220 8.277 1.810 380 210 0.00788 Auto 99 8.227 Default 0 0 0 0 225433 113091 84.87 59324.47 0.00 67 73.00 225433 113091 84.87 59324.47 177.00 97 83 21.52 25.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310 8.80 mg/L 0.00000 +11 Alaninealpha C2-C3_TMS 2_m0 Target 1 116.00 8.253 8.203 8.343 1.950 108385 55655 2.24729 Auto 108 8.253 Default 0 0 0 0 108385 55655 81.17 100.00 0.00 74 116.00 108385 55655 81.17 100.00 73.00 225691 113122 49.13 208.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311 18551.67 mg/L 0.00000 +12 Alaninealpha C2-C3_TMS 2_m1 Target 1 117.00 8.253 8.200 8.313 1.910 219866 114813 4.55877 Auto 114 8.253 Default 0 0 0 0 108385 55655 81.17 49.30 0.00 75 116.00 108385 55655 81.17 49.30 73.00 225691 113122 49.13 102.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311 3891.97 mg/L 0.00000 +13 Alaninealpha C2-C3_TMS 2_m2 Target 1 118.00 8.252 8.200 8.340 1.950 122393 62660 2.53773 Auto 121 8.253 Default 0 0 0 0 108385 55655 81.17 88.56 0.00 74 116.00 108385 55655 81.17 88.56 73.00 225691 113122 49.13 184.40 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311 1457.21 mg/L 0.00000 +14 Valine C1-C2_TMS 2_m0 Target 1 218.00 10.239 10.197 10.287 2.010 6517 3244 0.13513 Auto 129 10.237 Default 0 0 0 0 137494 71917 45.40 2109.77 0.00 67 73.00 137494 71917 45.40 2109.77 145.00 67102 34782 14.31 1029.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 307.33 mg/L 0.00000 +15 Valine C1-C2_TMS 2_m1 Target 1 219.00 10.237 10.183 10.327 1.920 14134 7379 0.29306 Auto 134 10.237 Default 0 0 0 0 137494 71917 45.40 972.79 0.00 66 73.00 137494 71917 45.40 972.79 145.00 67102 34782 14.31 474.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 655.91 mg/L 0.00000 +16 Valine C1-C2_TMS 2_m2 Target 1 220.00 10.235 10.187 10.280 1.910 13162 6878 0.27290 Auto 141 10.237 Default 0 0 0 0 137494 71917 45.40 1044.63 0.00 66 73.00 137494 71917 45.40 1044.63 145.00 67102 34782 14.31 509.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 4585.33 mg/L 0.00000 +17 Valine C2-C5_TMS 2_m0 Target 1 144.00 10.239 10.193 10.323 1.950 21803 11168 0.45207 Auto 148 10.237 Default 0 0 0 0 137494 71917 45.40 630.62 0.00 67 73.00 137494 71917 45.40 630.62 145.00 67102 34782 14.31 307.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 3722.67 mg/L 0.00000 +18 Valine C2-C5_TMS 2_m1 Target 1 145.00 10.237 10.190 10.300 1.930 67102 34782 1.39131 Auto 153 10.237 Default 0 0 0 0 137494 71917 45.40 204.90 0.00 67 73.00 137494 71917 45.40 204.90 145.00 67102 34782 14.31 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 1073.52 mg/L 0.00000 +19 Valine C2-C5_TMS 2_m2 Target 1 146.00 10.237 10.183 10.303 1.900 108256 56875 2.24461 Auto 159 10.237 Default 0 0 0 0 137494 71917 45.40 127.01 0.00 67 73.00 137494 71917 45.40 127.01 145.00 67102 34782 14.31 61.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 301.46 mg/L 0.00000 +20 Valine C2-C5_TMS 2_m3 Target 1 147.00 10.236 10.197 10.283 1.850 99843 53885 2.07017 Auto 164 10.237 Default 0 0 0 0 137494 71917 45.40 137.71 0.00 67 73.00 137494 71917 45.40 137.71 145.00 67102 34782 14.31 67.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 143.31 mg/L 0.00000 +21 Valine C2-C5_TMS 2_m4 Target 1 148.00 10.235 10.193 10.303 1.900 29800 15674 0.61788 Auto 170 10.237 Default 0 0 0 0 137494 71917 45.40 461.39 0.00 67 73.00 137494 71917 45.40 461.39 145.00 67102 34782 14.31 225.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1426 324.29 mg/L 0.00000 +22 Serine C2-C3_TMS 2_m0 Target 1 132.00 10.858 10.813 10.923 2.260 14990 6628 0.31081 Auto 176 10.860 Default 0 0 0 0 51316 25069 83.67 342.33 0.00 74 73.00 51316 25069 83.67 342.33 132.00 14990 6628 71.11 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 101.54 mg/L 0.00000 +23 Serine C2-C3_TMS 2_m1 Target 1 133.00 10.861 10.817 10.947 2.110 24221 11474 0.50221 Auto 183 10.860 Default 0 0 0 0 51316 25069 83.67 211.87 0.00 73 73.00 51316 25069 83.67 211.87 132.00 14990 6628 71.11 61.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 206.74 mg/L 0.00000 +24 Serine C2-C3_TMS 2_m2 Target 1 134.00 10.860 10.817 10.947 2.050 13019 6360 0.26994 Auto 191 10.860 Default 0 0 0 0 51316 25069 83.67 394.16 0.00 73 73.00 51316 25069 83.67 394.16 132.00 14990 6628 71.11 115.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 198.75 mg/L 0.00000 +25 Serine C2-C3_TMS 2_m0 Target 1 116.00 10.861 10.810 10.947 2.250 13797 6141 0.28607 Auto 198 10.860 Default 0 0 0 0 51316 25069 83.67 371.94 0.00 74 73.00 51316 25069 83.67 371.94 132.00 14990 6628 71.11 108.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 837.41 mg/L 0.00000 +26 Serine C2-C3_TMS 2_m1 Target 1 117.00 10.860 10.813 10.947 2.180 32972 15102 0.68365 Auto 206 10.860 Default 0 0 0 0 51316 25069 83.67 155.63 0.00 74 73.00 51316 25069 83.67 155.63 132.00 14990 6628 71.11 45.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 232.34 mg/L 0.00000 +27 Serine C2-C3_TMS 2_m2 Target 1 118.00 10.858 10.810 10.947 2.000 17612 8810 0.36517 Auto 213 10.860 Default 0 0 0 0 51316 25069 83.67 291.37 0.00 73 73.00 51316 25069 83.67 291.37 132.00 14990 6628 71.11 85.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1465 306.05 mg/L 0.00000 +28 Leucine C2-C6_TMS 2_m0 Target 1 158.00 11.123 11.080 11.160 1.760 11774 6686 0.24413 Auto 221 11.123 Default 0 0 0 0 83180 49158 35.13 706.47 0.00 50 73.00 83180 49158 35.13 706.47 102.00 23394 12985 13.54 198.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 1028.62 mg/L 0.00000 +29 Leucine C2-C6_TMS 2_m1 Target 1 159.00 11.123 11.077 11.173 1.840 45720 24828 0.94797 Auto 229 11.123 Default 0 0 0 0 83180 49158 35.13 181.93 0.00 49 73.00 83180 49158 35.13 181.93 102.00 23394 12985 13.54 51.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 192.93 mg/L 0.00000 +30 Leucine C2-C6_TMS 2_m2 Target 1 160.00 11.122 11.073 11.170 1.880 96214 51278 1.99493 Auto 238 11.123 Default 0 0 0 0 83180 49158 35.13 86.45 0.00 47 73.00 83180 49158 35.13 86.45 102.00 23394 12985 13.54 24.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 7325.43 mg/L 0.00000 +31 Leucine C2-C6_TMS 2_m3 Target 1 161.00 11.121 11.073 11.170 1.870 91433 48892 1.89580 Auto 246 11.123 Default 0 0 0 0 83180 49158 35.13 90.97 0.00 47 73.00 83180 49158 35.13 90.97 102.00 23394 12985 13.54 25.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 1481.58 mg/L 0.00000 +32 Leucine C2-C6_TMS 2_m4 Target 1 162.00 11.120 11.073 11.177 1.870 55609 29691 1.15301 Auto 254 11.123 Default 0 0 0 0 83180 49158 35.13 149.58 0.00 50 73.00 83180 49158 35.13 149.58 102.00 23394 12985 13.54 42.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 1649.50 mg/L 0.00000 +33 Leucine C2-C6_TMS 2_m5 Target 1 163.00 11.119 11.063 11.157 1.850 17812 9603 0.36932 Auto 262 11.123 Default 0 0 0 0 83180 49158 35.13 466.99 0.00 50 73.00 83180 49158 35.13 466.99 102.00 23394 12985 13.54 131.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482 152.43 mg/L 0.00000 +34 Isoleucine C2-C6_TMS 2_m0 Target 1 158.00 11.454 11.403 11.513 2.090 6601 3159 0.13687 Auto 272 11.456 Default 0 0 0 0 814 477 14.72 12.33 0.00 31 69.00 814 477 14.72 12.33 75.00 47507 18793 14.53 719.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1504 210.60 mg/L 0.00000 +35 Isoleucine C2-C6_TMS 2_m1 Target 1 159.00 11.454 11.387 11.543 1.930 28867 14920 0.59854 Auto 280 11.456 Default 0 0 0 0 814 477 14.72 2.82 0.00 30 69.00 814 477 14.72 2.82 75.00 47507 18793 14.53 164.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1504 346.98 mg/L 0.00000 +36 Isoleucine C2-C6_TMS 2_m2 Target 1 160.00 11.453 11.407 11.503 1.980 58345 29449 1.20974 Auto 289 11.456 Default 0 0 0 0 814 477 14.72 1.40 0.00 38 69.00 814 477 14.72 1.40 75.00 47507 18793 14.53 81.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1504 1111.28 mg/L 0.00000 +37 Isoleucine C2-C6_TMS 2_m3 Target 1 161.00 11.453 11.377 11.523 1.860 59183 31888 1.22712 Auto 297 11.456 Default 0 0 0 0 814 477 14.72 1.38 0.00 31 69.00 814 477 14.72 1.38 75.00 47507 18793 14.53 80.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1504 237.09 mg/L 0.00000 +38 Isoleucine C2-C6_TMS 2_m4 Target 1 162.00 11.450 11.410 11.513 1.910 33658 17581 0.69787 Auto 306 11.456 Default 0 0 0 0 814 477 14.72 2.42 0.00 31 69.00 814 477 14.72 2.42 75.00 47507 18793 14.53 141.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 855.71 mg/L 0.00000 +39 Isoleucine C2-C6_TMS 2_m5 Target 1 163.00 11.452 11.410 11.503 1.830 10187 5571 0.21122 Auto 314 11.456 Default 0 0 0 0 814 477 14.72 7.99 0.00 31 69.00 814 477 14.72 7.99 75.00 47507 18793 14.53 466.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503 1591.71 mg/L 0.00000 +40 Proline C2-C5_TMS 2_m0 Target 1 142.00 11.483 11.417 11.543 1.890 9974 5265 0.20680 Auto 323 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 58 73.00 0 0 37.07 0.00 143.00 28525 13873 11.49 285.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506 1974.37 mg/L 0.00000 +41 Proline C2-C5_TMS 2_m1 Target 1 143.00 11.480 11.417 11.540 2.060 28525 13873 0.59145 Auto 327 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 56 73.00 0 0 37.07 0.00 143.00 28525 13873 11.49 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 207.06 mg/L 0.00000 +42 Proline C2-C5_TMS 2_m2 Target 1 144.00 11.479 11.410 11.530 1.890 44884 23698 0.93064 Auto 330 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 56 73.00 0 0 37.07 0.00 143.00 28525 13873 11.49 63.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 157.41 mg/L 0.00000 +43 Proline C2-C5_TMS 2_m3 Target 1 145.00 11.479 11.413 11.563 2.040 33886 16595 0.70260 Auto 333 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 56 73.00 0 0 37.07 0.00 143.00 28525 13873 11.49 84.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 237.83 mg/L 0.00000 +44 Proline C2-C5_TMS 2_m4 Target 1 146.00 11.480 11.393 11.520 2.430 15806 6507 0.32773 Auto 337 11.482 Default 0 0 0 0 0 0 37.07 0.00 0.00 56 73.00 0 0 37.07 0.00 143.00 28525 13873 11.49 180.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1505 348.59 mg/L 0.00000 +45 Glycine C2_TMS 3_m0 Target 1 174.00 11.637 11.587 11.720 1.890 345509 183057 7.16389 Auto 341 11.636 Default 0 0 0 0 353728 184333 39.86 102.38 0.00 82 73.00 353728 184333 39.86 102.38 147.00 198041 104029 29.10 57.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1517 3076.59 mg/L 0.00000 +46 Glycine C2_TMS 3_m1 Target 1 175.00 11.637 11.583 11.690 1.890 392828 208006 8.14501 Auto 348 11.636 Default 0 0 0 0 353728 184333 39.86 90.05 0.00 82 73.00 353728 184333 39.86 90.05 147.00 198041 104029 29.10 50.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1517 11168.11 mg/L 0.00000 +47 Succinate C1-C4_TMS 2_m0 Target 1 247.00 11.683 11.670 11.713 1.350 1079 801 0.02237 Auto 356 11.683 Default 0 0 0 0 5145 4328 36.65 476.83 0.00 77 73.00 5145 4328 36.65 476.83 148.00 3058 2074 16.10 283.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520 182.05 mg/L 0.00000 +48 Succinate C1-C4_TMS 2_m1 Target 1 248.00 11.638 11.587 11.730 1.920 58778 30582 1.21872 Auto 363 11.683 Default 0 0 0 0 347006 184087 36.65 590.37 0.00 54 73.00 347006 184087 36.65 590.37 148.00 30562 15666 16.10 52.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1517 2121.29 mg/L 0.00000 +49 Succinate C1-C4_TMS 2_m2 Target 1 249.00 11.693 11.683 11.720 1.030 120 116 0.00249 Auto 370 11.683 Default 0 0 0 0 5145 4328 36.65 4287.50 0.00 19 73.00 5145 4328 36.65 4287.50 148.00 3058 2074 16.10 2548.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1520 9.28 mg/L 0.00000 +50 Succinate C1-C4_TMS 2_m3 Target 1 250.00 11.636 11.587 11.713 1.910 19232 10054 0.39876 Auto 377 11.683 Default 0 0 0 0 347006 184087 36.65 1804.32 0.00 54 73.00 347006 184087 36.65 1804.32 148.00 30562 15666 16.10 158.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1516 2513.50 mg/L 0.00000 +51 Succinate C1-C4_TMS 2_m4 Target 1 251.00 11.718 11.697 11.750 2.020 85 42 0.00176 Auto 385 11.683 Default 0 0 0 0 0 0 36.65 0.00 0.00 16 73.00 0 0 36.65 0.00 148.00 0 0 16.10 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1522 8.40 mg/L 0.00000 +52 Fumarate C1-C4_TMS 2_m0 Target 1 245.00 12.153 12.130 12.180 1.340 298 222 0.00618 Auto 392 12.183 Default 0 0 0 0 0 0 64.38 0.00 0.00 48 147.00 0 0 64.38 0.00 73.00 1578 603 59.55 529.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553 0.54 mg/L 0.00000 +53 Fumarate C1-C4_TMS 2_m1 Target 1 246.00 12.144 12.113 12.183 1.950 459 235 0.00952 Auto 400 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 26 147.00 0 0 64.38 0.00 73.00 1578 603 59.55 343.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552 42.73 mg/L 0.00000 +54 Fumarate C1-C4_TMS 2_m2 Target 1 247.00 12.150 12.113 12.197 1.680 504 300 0.01045 Auto 407 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 43 147.00 0 0 64.38 0.00 73.00 1578 603 59.55 313.10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553 13.43 mg/L 0.00000 +55 Fumarate C1-C4_TMS 2_m3 Target 1 248.00 12.147 12.127 12.160 1.580 114 72 0.00236 Auto 414 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 38 147.00 0 0 64.38 0.00 73.00 1578 603 59.55 1384.21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1552 41.14 mg/L 0.00000 +56 Fumarate C1-C4_TMS 2_m4 Target 1 249.00 12.154 12.137 12.183 1.400 59 42 0.00122 Auto 423 12.151 Default 0 0 0 0 0 0 64.38 0.00 0.00 42 147.00 0 0 64.38 0.00 73.00 1578 603 59.55 2674.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553 2.00 mg/L 0.00000 +57 Serine C2-C3_TMS 3_m0 Target 1 204.00 12.453 12.410 12.520 1.860 12328 6634 0.25561 Auto 429 12.450 Default 0 0 0 0 55499 29654 90.43 450.19 0.00 73 73.00 55499 29654 90.43 450.19 218.00 5915 3132 48.65 47.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 829.25 mg/L 0.00000 +58 Serine C2-C3_TMS 3_m1 Target 1 205.00 12.453 12.377 12.500 2.000 23023 11535 0.47737 Auto 435 12.450 Default 0 0 0 0 55499 29654 90.43 241.06 0.00 75 73.00 55499 29654 90.43 241.06 218.00 5915 3132 48.65 25.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 524.32 mg/L 0.00000 +59 Serine C2-C3_TMS 3_m2 Target 1 206.00 12.453 12.410 12.527 1.840 17032 9234 0.35315 Auto 443 12.450 Default 0 0 0 0 55499 29654 90.43 325.85 0.00 73 73.00 55499 29654 90.43 325.85 218.00 5915 3132 48.65 34.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 309.27 mg/L 0.00000 +60 Serine C1-C2_TMS 3_m0 Target 1 218.00 12.455 12.397 12.497 1.890 5915 3132 0.12264 Auto 451 12.450 Default 0 0 0 0 55499 29654 90.43 938.28 0.00 75 73.00 55499 29654 90.43 938.28 218.00 5915 3132 48.65 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 391.50 mg/L 0.00000 +61 Serine C1-C2_TMS 3_m1 Target 1 219.00 12.454 12.407 12.500 1.780 13878 7817 0.28775 Auto 459 12.450 Default 0 0 0 0 55499 29654 90.43 399.91 0.00 73 73.00 55499 29654 90.43 399.91 218.00 5915 3132 48.65 42.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 89.24 mg/L 0.00000 +62 Serine C1-C2_TMS 3_m2 Target 1 220.00 12.453 12.403 12.527 1.770 9930 5603 0.20589 Auto 466 12.450 Default 0 0 0 0 55499 29654 90.43 558.90 0.00 73 73.00 55499 29654 90.43 558.90 218.00 5915 3132 48.65 59.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 560.30 mg/L 0.00000 +63 Glycerate C1-C3_TMS 3_m0 Target 1 307.00 12.457 12.407 12.507 2.460 649 264 0.01346 Auto 472 12.500 Default 0 0 0 0 11315 6671 69.46 1743.45 0.00 60 147.00 11315 6671 69.46 1743.45 189.00 2725 2071 46.63 419.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1574 88.00 mg/L 0.00000 +64 Glycerate C1-C3_TMS 3_m1 Target 1 308.00 12.513 12.493 12.547 2.180 37 17 0.00077 Auto 481 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 15 147.00 0 0 69.46 0.00 189.00 15 26 46.63 40.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578 9.71 mg/L 0.00000 +65 Glycerate C1-C3_TMS 3_m2 Target 1 309.00 12.512 12.497 12.533 1.030 66 64 0.00137 Auto 489 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 6 147.00 0 0 69.46 0.00 189.00 15 26 46.63 22.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578 11.03 mg/L 0.00000 +66 Glycerate C1-C3_TMS 3_m3 Target 1 310.00 12.529 12.507 12.550 1.300 52 40 0.00108 Auto 497 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 20 147.00 0 0 69.46 0.00 189.00 30 31 46.63 57.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1579 5.22 mg/L 0.00000 +67 Glycerate C1-C2_TMS 3_m0 Target 1 292.00 12.488 12.470 12.510 1.620 21 13 0.00044 Auto 505 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 5 147.00 0 0 69.46 0.00 189.00 15 26 46.63 71.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1576 0.19 mg/L 0.00000 +68 Glycerate C1-C2_TMS 3_m1 Target 1 293.00 12.494 12.483 12.513 0.820 14 17 0.00029 Auto 514 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 13 147.00 0 0 69.46 0.00 189.00 15 26 46.63 107.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1577 0.08 mg/L 0.00000 +69 Glycerate C1-C2_TMS 3_m2 Target 1 294.00 12.505 12.490 12.523 1.400 49 35 0.00102 Auto 523 12.500 Default 0 0 0 0 0 0 69.46 0.00 0.00 18 147.00 0 0 69.46 0.00 189.00 15 26 46.63 30.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578 0.84 mg/L 0.00000 +70 Threonine C1-C2_TMS 3_m0 Target 1 291.00 12.834 12.797 12.883 2.130 2749 1292 0.05700 Auto 531 12.840 Default 0 0 0 0 96673 52385 79.37 3516.66 0.00 47 73.00 96673 52385 79.37 3516.66 128.00 1644 824 51.94 59.80 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 127.38 mg/L 0.00000 +71 Threonine C1-C2_TMS 3_m1 Target 1 292.00 12.838 12.793 12.883 2.070 8046 3885 0.16683 Auto 538 12.840 Default 0 0 0 0 96673 52385 79.37 1201.50 0.00 47 73.00 96673 52385 79.37 1201.50 128.00 1644 824 51.94 20.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 245.89 mg/L 0.00000 +72 Threonine C1-C2_TMS 3_m2 Target 1 293.00 12.838 12.793 12.913 1.810 7885 4346 0.16349 Auto 545 12.840 Default 0 0 0 0 96673 52385 79.37 1226.04 0.00 47 73.00 96673 52385 79.37 1226.04 128.00 1644 824 51.94 20.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 608.44 mg/L 0.00000 +73 Threonine C2-C4_TMS 3_m0 Target 1 218.00 12.840 12.800 12.890 2.020 5785 2865 0.11995 Auto 551 12.840 Default 0 0 0 0 96673 52385 79.37 1671.10 0.00 48 73.00 96673 52385 79.37 1671.10 128.00 1644 824 51.94 28.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 108.52 mg/L 0.00000 +74 Threonine C2-C4_TMS 3_m1 Target 1 219.00 12.838 12.783 12.927 1.830 23095 12636 0.47886 Auto 556 12.840 Default 0 0 0 0 96673 52385 79.37 418.59 0.00 47 73.00 96673 52385 79.37 418.59 128.00 1644 824 51.94 7.12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 606.15 mg/L 0.00000 +75 Threonine C2-C4_TMS 3_m2 Target 1 220.00 12.838 12.797 12.910 1.890 29315 15551 0.60783 Auto 564 12.840 Default 0 0 0 0 96673 52385 79.37 329.77 0.00 47 73.00 96673 52385 79.37 329.77 128.00 1644 824 51.94 5.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 1249.63 mg/L 0.00000 +76 Threonine C2-C4_TMS 3_m3 Target 1 221.00 12.839 12.793 12.887 1.800 15197 8421 0.31510 Auto 571 12.840 Default 0 0 0 0 96673 52385 79.37 636.13 0.00 47 73.00 96673 52385 79.37 636.13 128.00 1644 824 51.94 10.82 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 1684.20 mg/L 0.00000 +77 Threonine C2-C4_TMS 3_m0 Target 1 291.00 12.834 12.797 12.883 2.130 2749 1292 0.05700 Auto 578 12.840 Default 0 0 0 0 96673 52385 79.37 3516.66 0.00 47 73.00 96673 52385 79.37 3516.66 128.00 1644 824 51.94 59.80 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 127.38 mg/L 0.00000 +78 Threonine C2-C4_TMS 3_m1 Target 1 292.00 12.838 12.793 12.883 2.070 8046 3885 0.16683 Auto 585 12.840 Default 0 0 0 0 96673 52385 79.37 1201.50 0.00 47 73.00 96673 52385 79.37 1201.50 128.00 1644 824 51.94 20.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 245.89 mg/L 0.00000 +79 Threonine C2-C4_TMS 3_m2 Target 1 293.00 12.838 12.793 12.913 1.810 7885 4346 0.16349 Auto 592 12.840 Default 0 0 0 0 96673 52385 79.37 1226.04 0.00 47 73.00 96673 52385 79.37 1226.04 128.00 1644 824 51.94 20.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 608.44 mg/L 0.00000 +80 Threonine C2-C4_TMS 3_m3 Target 1 294.00 12.840 12.793 12.900 2.240 4048 1809 0.08393 Auto 597 12.840 Default 0 0 0 0 96673 52385 79.37 2388.17 0.00 47 73.00 96673 52385 79.37 2388.17 128.00 1644 824 51.94 40.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601 52.25 mg/L 0.00000 +81 Aspartate C2-C4_TMS 2_m0 Target 1 160.00 13.232 13.193 13.307 2.060 10868 5285 0.22534 Auto 602 13.250 Default 0 0 0 0 111154 52132 79.37 1022.76 0.00 51 73.00 111154 52132 79.37 1022.76 128.00 629 360 51.94 5.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 193.54 mg/L 0.00000 +82 Aspartate C2-C4_TMS 2_m1 Target 1 161.00 13.233 13.187 13.327 2.080 29021 13949 0.60173 Auto 608 13.250 Default 0 0 0 0 111154 52132 79.37 383.01 0.00 51 73.00 111154 52132 79.37 383.01 128.00 629 360 51.94 2.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 175.93 mg/L 0.00000 +83 Aspartate C2-C4_TMS 2_m2 Target 1 162.00 13.231 13.187 13.323 2.130 26326 12360 0.54585 Auto 614 13.250 Default 0 0 0 0 111154 52132 79.37 422.22 0.00 51 73.00 111154 52132 79.37 422.22 128.00 629 360 51.94 2.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 68.43 mg/L 0.00000 +84 Aspartate C2-C4_TMS 2_m3 Target 1 163.00 13.232 13.190 13.310 2.290 12737 5562 0.26409 Auto 621 13.250 Default 0 0 0 0 111154 52132 79.37 872.69 0.00 51 73.00 111154 52132 79.37 872.69 128.00 629 360 51.94 4.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1631 46.54 mg/L 0.00000 +85 Alaninebeta C1-C3_TMS 3_m0 Target 1 290.00 13.311 13.290 13.343 1.380 120 87 0.00249 Auto 628 13.317 Default 0 0 0 0 32 36 81.17 26.67 0.00 38 116.00 32 36 81.17 26.67 73.00 685 345 49.13 570.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1637 5.38 mg/L 0.00000 +86 Alaninebeta C1-C3_TMS 3_m1 Target 1 291.00 13.315 13.277 13.340 1.760 123 70 0.00255 Auto 636 13.317 Default 0 0 0 0 32 36 81.17 26.02 0.00 32 116.00 32 36 81.17 26.02 73.00 685 345 49.13 556.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1637 5.53 mg/L 0.00000 +87 Alaninebeta C1-C3_TMS 3_m2 Target 1 292.00 13.320 13.297 13.363 1.520 259 170 0.00537 Auto 646 13.317 Default 0 0 0 0 32 36 81.17 12.36 0.00 28 116.00 32 36 81.17 12.36 73.00 685 345 49.13 264.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638 68.00 mg/L 0.00000 +88 Alaninebeta C1-C3_TMS 3_m3 Target 1 293.00 13.257 13.233 13.303 1.600 123 77 0.00255 Auto 654 13.317 Default 0 0 0 0 0 0 81.17 0.00 0.00 3 116.00 0 0 81.17 0.00 73.00 0 0 49.13 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1633 5.22 mg/L 0.00000 +89 Malate C1-C4_TMS 3_m0 Target 1 335.00 14.201 14.177 14.223 1.520 38 25 0.00079 Auto 663 14.160 Default 0 0 0 0 122 154 63.24 321.05 0.00 14 147.00 122 154 63.24 321.05 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1705 2.00 mg/L 0.00000 +90 Malate C1-C4_TMS 3_m1 Target 1 336.00 14.150 14.127 14.173 1.360 207 152 0.00429 Auto 671 14.160 Default 0 0 0 0 1704 946 63.24 823.19 0.00 11 147.00 1704 946 63.24 823.19 233.00 220 106 17.93 106.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701 16.21 mg/L 0.00000 +91 Malate C1-C4_TMS 3_m2 Target 1 337.00 14.182 14.133 14.203 2.070 58 28 0.00120 Auto 680 14.160 Default 0 0 0 0 0 0 63.24 0.00 0.00 26 147.00 0 0 63.24 0.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704 4.67 mg/L 0.00000 +92 Malate C1-C4_TMS 3_m3 Target 1 338.00 14.157 14.140 14.183 1.360 30 22 0.00062 Auto 689 14.160 Default 0 0 0 0 1704 946 63.24 5680.00 0.00 40 147.00 1704 946 63.24 5680.00 233.00 220 106 17.93 733.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702 2.44 mg/L 0.00000 +93 Malate C1-C4_TMS 3_m4 Target 1 339.00 14.155 14.143 14.173 1.000 8 8 0.00017 Auto 699 14.160 Default 0 0 0 0 1704 946 63.24 21300.00 0.00 29 147.00 1704 946 63.24 21300.00 233.00 220 106 17.93 2750.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701 2.67 mg/L 0.00000 +94 Malate C2-C4_TMS 3_m0 Target 1 233.00 14.162 14.123 14.190 2.080 220 106 0.00456 Auto 707 14.160 Default 0 0 0 0 1704 946 63.24 774.54 0.00 43 147.00 1704 946 63.24 774.54 233.00 220 106 17.93 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702 8.83 mg/L 0.00000 +95 Malate C2-C4_TMS 3_m1 Target 1 234.00 14.141 14.123 14.153 1.290 40 31 0.00083 Auto 716 14.160 Default 0 0 0 0 1506 909 63.24 3765.00 0.00 9 147.00 1506 909 63.24 3765.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1700 2.58 mg/L 0.00000 +96 Malate C2-C4_TMS 3_m2 Target 1 235.00 14.145 14.113 14.193 2.630 129 49 0.00267 Auto 725 14.160 Default 0 0 0 0 0 0 63.24 0.00 0.00 11 147.00 0 0 63.24 0.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701 6.12 mg/L 0.00000 +97 Malate C2-C4_TMS 3_m3 Target 1 236.00 14.173 14.153 14.210 2.130 119 56 0.00247 Auto 735 14.160 Default 0 0 0 0 1704 946 63.24 1431.93 0.00 25 147.00 1704 946 63.24 1431.93 233.00 220 106 17.93 184.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703 2.74 mg/L 0.00000 +98 Methionine C2-C5_TMS 2_m0 Target 1 176.00 14.508 14.487 14.530 1.210 295 243 0.00612 Auto 743 14.518 Default 0 0 0 0 1428 811 73.15 484.07 0.00 41 128.00 1428 811 73.15 484.07 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 0.33 mg/L 0.00000 +99 Methionine C2-C5_TMS 2_m1 Target 1 177.00 14.515 14.480 14.540 1.550 1443 930 0.02992 Auto 751 14.518 Default 0 0 0 0 1428 811 73.15 98.96 0.00 39 128.00 1428 811 73.15 98.96 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1731 1.18 mg/L 0.00000 +100 Methionine C2-C5_TMS 2_m2 Target 1 178.00 14.512 14.477 14.550 1.900 2319 1222 0.04808 Auto 759 14.518 Default 0 0 0 0 1428 811 73.15 61.58 0.00 40 128.00 1428 811 73.15 61.58 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 3.60 mg/L 0.00000 +101 Methionine C2-C5_TMS 2_m3 Target 1 179.00 14.516 14.467 14.550 1.600 1182 741 0.02451 Auto 767 14.518 Default 0 0 0 0 1428 811 73.15 120.81 0.00 31 128.00 1428 811 73.15 120.81 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1731 3.15 mg/L 0.00000 +102 Methionine C2-C5_TMS 2_m4 Target 1 180.00 14.507 14.470 14.563 2.410 224 93 0.00464 Auto 775 14.518 Default 0 0 0 0 1428 811 73.15 637.50 0.00 37 128.00 1428 811 73.15 637.50 73.00 0 0 35.45 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1730 6.64 mg/L 0.00000 +103 Aspartate C2-C4_TMS 3_m0 Target 1 232.00 14.560 14.513 14.597 1.860 26013 14023 0.53936 Auto 782 14.566 Default 0 0 0 0 255436 128830 79.37 981.96 0.00 47 73.00 255436 128830 79.37 981.96 128.00 859 453 51.94 3.30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 241.18 mg/L 0.00000 +104 Aspartate C2-C4_TMS 3_m1 Target 1 233.00 14.560 14.510 14.653 1.910 72609 37956 1.50550 Auto 792 14.566 Default 0 0 0 0 255436 128830 79.37 351.80 0.00 48 73.00 255436 128830 79.37 351.80 128.00 859 453 51.94 1.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 6901.09 mg/L 0.00000 +105 Aspartate C2-C4_TMS 3_m2 Target 1 234.00 14.560 14.513 14.643 1.900 74076 39050 1.53591 Auto 799 14.566 Default 0 0 0 0 255436 128830 79.37 344.83 0.00 47 73.00 255436 128830 79.37 344.83 128.00 859 453 51.94 1.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 1217.59 mg/L 0.00000 +106 Aspartate C2-C4_TMS 3_m3 Target 1 235.00 14.559 14.510 14.653 1.960 37928 19340 0.78641 Auto 807 14.566 Default 0 0 0 0 255436 128830 79.37 673.48 0.00 48 73.00 255436 128830 79.37 673.48 128.00 859 453 51.94 2.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734 6446.67 mg/L 0.00000 +107 2oxoglutarate(1MEOX) C1-C5_TMS 2_m5 Target 1 293.00 15.256 15.230 15.273 1.470 209 142 0.00433 Auto 815 15.222 Default 0 0 0 0 1750 1243 63.24 837.32 0.00 33 147.00 1750 1243 63.24 837.32 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1791 9.55 mg/L 0.00000 +108 2oxoglutarate(1MEOX) C1-C5_TMS 2_m0 Target 1 288.00 15.188 15.127 15.240 4.040 218 54 0.00452 Auto 824 15.222 Default 0 0 0 0 0 0 63.24 0.00 0.00 19 147.00 0 0 63.24 0.00 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1786 21.60 mg/L 0.00000 +109 2oxoglutarate(1MEOX) C1-C5_TMS 2_m1 Target 1 289.00 15.210 15.177 15.240 1.940 95 49 0.00197 Auto 834 15.222 Default 0 0 0 0 620 374 63.24 652.63 0.00 32 147.00 620 374 63.24 652.63 233.00 52 36 17.93 54.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1787 3.50 mg/L 0.00000 +110 2oxoglutarate(1MEOX) C1-C5_TMS 2_m2 Target 1 290.00 15.251 15.230 15.267 1.450 260 179 0.00539 Auto 846 15.222 Default 0 0 0 0 1750 1243 63.24 673.08 0.00 26 147.00 1750 1243 63.24 673.08 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1791 48.82 mg/L 0.00000 +111 2oxoglutarate(1MEOX) C1-C5_TMS 2_m3 Target 1 291.00 15.254 15.190 15.273 1.750 562 321 0.01165 Auto 856 15.222 Default 0 0 0 0 1750 1243 63.24 311.39 0.00 20 147.00 1750 1243 63.24 311.39 233.00 0 0 17.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1791 80.25 mg/L 0.00000 +112 2oxoglutarate(1MEOX) C1-C5_TMS 2_m4 Target 1 292.00 15.217 15.197 15.240 1.570 129 82 0.00267 Auto 867 15.222 Default 0 0 0 0 620 374 63.24 480.62 0.00 16 147.00 620 374 63.24 480.62 233.00 52 36 17.93 40.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1788 16.40 mg/L 0.00000 +113 Glutamate C2-C5_TMS 3_m0 Target 1 246.00 15.747 15.693 15.797 1.900 11511 6056 0.23867 Auto 878 15.745 Default 0 0 0 0 128877 69662 79.37 1119.60 0.00 67 73.00 128877 69662 79.37 1119.60 128.00 9749 5275 51.94 84.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 757.00 mg/L 0.00000 +114 Glutamate C2-C5_TMS 3_m1 Target 1 247.00 15.746 15.703 15.830 1.940 43446 22395 0.90082 Auto 884 15.745 Default 0 0 0 0 128877 69662 79.37 296.64 0.00 66 73.00 128877 69662 79.37 296.64 128.00 9749 5275 51.94 22.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 1399.69 mg/L 0.00000 +115 Glutamate C2-C5_TMS 3_m2 Target 1 248.00 15.746 15.690 15.827 1.950 70642 36135 1.46471 Auto 889 15.745 Default 0 0 0 0 128877 69662 79.37 182.44 0.00 65 73.00 128877 69662 79.37 182.44 128.00 9749 5275 51.94 13.80 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 2287.03 mg/L 0.00000 +116 Glutamate C2-C5_TMS 3_m3 Target 1 249.00 15.746 15.700 15.793 1.860 48567 26071 1.00700 Auto 894 15.745 Default 0 0 0 0 128877 69662 79.37 265.36 0.00 67 73.00 128877 69662 79.37 265.36 128.00 9749 5275 51.94 20.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 1029.12 mg/L 0.00000 +117 Glutamate C2-C5_TMS 3_m4 Target 1 250.00 15.745 15.697 15.830 1.990 21076 10570 0.43700 Auto 899 15.745 Default 0 0 0 0 128877 69662 79.37 611.49 0.00 65 73.00 128877 69662 79.37 611.49 128.00 9749 5275 51.94 46.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833 845.60 mg/L 0.00000 +118 Phenylalanine C1-C2_TMS 2_m0 Target 1 218.00 15.835 15.787 15.877 1.940 19182 9896 0.39773 Auto 904 15.830 Default 0 0 0 0 94664 50190 79.37 493.50 0.00 40 73.00 94664 50190 79.37 493.50 128.00 148 77 51.94 0.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 190.31 mg/L 0.00000 +119 Phenylalanine C1-C2_TMS 2_m1 Target 1 219.00 15.834 15.790 15.883 1.910 38388 20069 0.79595 Auto 912 15.830 Default 0 0 0 0 94664 50190 79.37 246.60 0.00 40 73.00 94664 50190 79.37 246.60 128.00 148 77 51.94 0.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 146.32 mg/L 0.00000 +120 Phenylalanine C1-C2_TMS 2_m2 Target 1 220.00 15.832 15.787 15.877 1.910 26417 13863 0.54774 Auto 919 15.830 Default 0 0 0 0 94664 50190 79.37 358.35 0.00 40 73.00 94664 50190 79.37 358.35 128.00 148 77 51.94 0.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 254.37 mg/L 0.00000 +121 Phenylalanine C2-C9_TMS 2_m0 Target 1 192.00 15.835 15.803 15.887 1.770 298 168 0.00618 Auto 927 15.830 Default 0 0 0 0 94664 50190 79.37 31766.44 0.00 41 73.00 94664 50190 79.37 31766.44 128.00 148 77 51.94 49.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 96.00 mg/L 0.00000 +122 Phenylalanine C2-C9_TMS 2_m1 Target 1 193.00 15.835 15.793 15.877 1.950 2091 1071 0.04336 Auto 935 15.830 Default 0 0 0 0 94664 50190 79.37 4527.21 0.00 40 73.00 94664 50190 79.37 4527.21 128.00 148 77 51.94 7.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 55.82 mg/L 0.00000 +123 Phenylalanine C2-C9_TMS 2_m2 Target 1 194.00 15.832 15.777 15.887 1.810 6870 3800 0.14244 Auto 942 15.830 Default 0 0 0 0 94664 50190 79.37 1377.93 0.00 39 73.00 94664 50190 79.37 1377.93 128.00 148 77 51.94 2.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1840 670.59 mg/L 0.00000 +124 Phenylalanine C2-C9_TMS 2_m3 Target 1 195.00 15.835 15.787 15.920 1.910 13290 6959 0.27556 Auto 949 15.830 Default 0 0 0 0 94664 50190 79.37 712.29 0.00 40 73.00 94664 50190 79.37 712.29 128.00 148 77 51.94 1.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 695.90 mg/L 0.00000 +125 Phenylalanine C2-C9_TMS 2_m4 Target 1 196.00 15.836 15.793 15.880 1.960 16350 8325 0.33901 Auto 958 15.830 Default 0 0 0 0 94664 50190 79.37 578.99 0.00 40 73.00 94664 50190 79.37 578.99 128.00 148 77 51.94 0.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 217.44 mg/L 0.00000 +126 Phenylalanine C2-C9_TMS 2_m5 Target 1 197.00 15.834 15.790 15.890 1.900 14452 7625 0.29965 Auto 966 15.830 Default 0 0 0 0 94664 50190 79.37 655.02 0.00 39 73.00 94664 50190 79.37 655.02 128.00 148 77 51.94 1.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 1386.36 mg/L 0.00000 +127 Phenylalanine C2-C9_TMS 2_m6 Target 1 198.00 15.833 15.790 15.920 1.940 7588 3908 0.15733 Auto 973 15.830 Default 0 0 0 0 94664 50190 79.37 1247.55 0.00 39 73.00 94664 50190 79.37 1247.55 128.00 148 77 51.94 1.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 155.08 mg/L 0.00000 +128 Phenylalanine C2-C9_TMS 2_m7 Target 1 199.00 15.834 15.790 15.873 2.060 3131 1522 0.06492 Auto 981 15.830 Default 0 0 0 0 94664 50190 79.37 3023.44 0.00 40 73.00 94664 50190 79.37 3023.44 128.00 148 77 51.94 4.73 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 20.47 mg/L 0.00000 +129 Phenylalanine C2-C9_TMS 2_m8 Target 1 200.00 15.834 15.810 15.867 1.710 442 259 0.00916 Auto 988 15.830 Default 0 0 0 0 94664 50190 79.37 21417.20 0.00 39 73.00 94664 50190 79.37 21417.20 128.00 148 77 51.94 33.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841 12.63 mg/L 0.00000 +130 Asparagine C2-C4_TMS 3_m0 Target 1 231.00 16.353 16.330 16.397 1.440 147 102 0.00305 Auto 997 16.359 Default 0 0 0 0 244 257 79.37 165.99 0.00 14 73.00 244 257 79.37 165.99 128.00 45 37 51.94 30.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1886 153.00 mg/L 0.00000 +131 Asparagine C2-C4_TMS 3_m1 Target 1 232.00 16.339 16.320 16.360 1.210 34 28 0.00070 Auto 1007 16.359 Default 0 0 0 0 244 257 79.37 717.65 0.00 25 73.00 244 257 79.37 717.65 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1884 1.47 mg/L 0.00000 +132 Asparagine C2-C4_TMS 3_m2 Target 1 233.00 16.347 16.340 16.363 0.870 27 31 0.00056 Auto 1019 16.359 Default 0 0 0 0 244 257 79.37 903.70 0.00 13 73.00 244 257 79.37 903.70 128.00 45 37 51.94 166.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885 0.91 mg/L 0.00000 +133 Asparagine C2-C4_TMS 3_m3 Target 1 234.00 16.375 16.343 16.397 1.660 163 98 0.00338 Auto 1029 16.359 Default 0 0 0 0 0 0 79.37 0.00 0.00 27 73.00 0 0 79.37 0.00 128.00 45 37 51.94 27.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1887 5.28 mg/L 0.00000 +134 Asparagine C2-C4_TMS 2_m0 Target 1 159.00 16.783 16.770 16.830 2.150 103 48 0.00214 Auto 1040 16.821 Default 0 0 0 0 0 0 79.37 0.00 0.00 11 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1922 0.22 mg/L 0.00000 +135 Asparagine C2-C4_TMS 2_m1 Target 1 160.00 16.827 16.800 16.867 1.460 297 204 0.00616 Auto 1047 16.821 Default 0 0 0 0 638 389 79.37 214.82 0.00 30 73.00 638 389 79.37 214.82 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1926 3.88 mg/L 0.00000 +136 Asparagine C2-C4_TMS 2_m2 Target 1 161.00 16.837 16.817 16.857 1.100 86 78 0.00178 Auto 1054 16.821 Default 0 0 0 0 665 381 79.37 773.26 0.00 17 73.00 665 381 79.37 773.26 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1927 1.09 mg/L 0.00000 +137 Asparagine C2-C4_TMS 2_m3 Target 1 162.00 16.843 16.813 16.867 1.460 164 112 0.00340 Auto 1062 16.821 Default 0 0 0 0 665 381 79.37 405.49 0.00 15 73.00 665 381 79.37 405.49 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1927 0.31 mg/L 0.00000 +138 Adonitol (5TMS) exp ISTD 1 73.00 17.135 17.087 17.193 1.980 2394298 1211507 1.00000 Auto 1069 17.140 Default 0 0 0 0 1384932 704982 76.90 57.84 0.00 95 217.00 1384932 704982 76.90 57.84 147.00 1247681 631205 62.84 52.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1952 1345.69 mg/L 0.00000 +139 Xylitol (5TMS) exp Target 1 217.00 17.135 17.087 17.193 1.960 1384932 704982 28.71559 Auto 1072 17.140 Default 0 0 0 0 2394298 1211507 99.01 172.88 0.00 93 73.00 2394298 1211507 99.01 172.88 147.00 1247681 631205 59.48 90.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1952 1545.53 mg/L 0.00000 +140 Glutamine C2-C5_TMS 3_m0 Target 1 245.00 17.550 17.537 17.567 1.110 10 9 0.00021 Auto 1077 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 22 73.00 0 0 79.37 0.00 128.00 200 114 51.94 2000.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1987 0.64 mg/L 0.00000 +141 Glutamine C2-C5_TMS 3_m1 Target 1 246.00 17.551 17.527 17.570 1.440 82 57 0.00170 Auto 1085 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 18 73.00 0 0 79.37 0.00 128.00 200 114 51.94 243.90 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1988 8.14 mg/L 0.00000 +142 Glutamine C2-C5_TMS 3_m2 Target 1 247.00 17.541 17.510 17.567 2.250 99 44 0.00205 Auto 1092 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 200 114 51.94 202.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1987 13.20 mg/L 0.00000 +143 Glutamine C2-C5_TMS 3_m3 Target 1 248.00 17.530 17.500 17.543 2.000 50 25 0.00104 Auto 1099 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 23 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1986 8.93 mg/L 0.00000 +144 Glutamine C2-C5_TMS 3_m4 Target 1 249.00 17.523 17.500 17.547 1.300 104 80 0.00216 Auto 1107 17.540 Default 0 0 0 0 0 0 79.37 0.00 0.00 26 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1985 11.85 mg/L 0.00000 +145 Ornithine C1-C5_TMS 4_m0 Target 1 420.00 18.199 18.180 18.227 1.630 129 79 0.00267 Auto 1115 18.195 Default 0 0 0 0 811 641 79.37 628.68 0.00 7 73.00 811 641 79.37 628.68 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034 13.17 mg/L 0.00000 +146 Ornithine C1-C5_TMS 4_m1 Target 1 421.00 18.193 18.170 18.213 1.340 130 97 0.00270 Auto 1122 18.195 Default 0 0 0 0 811 641 79.37 623.85 0.00 18 73.00 811 641 79.37 623.85 128.00 164 106 51.94 126.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034 5.17 mg/L 0.00000 +147 Ornithine C1-C5_TMS 4_m2 Target 1 422.00 18.198 18.173 18.227 1.510 112 74 0.00232 Auto 1130 18.195 Default 0 0 0 0 811 641 79.37 724.11 0.00 14 73.00 811 641 79.37 724.11 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034 9.59 mg/L 0.00000 +148 Ornithine C1-C5_TMS 4_m3 Target 1 423.00 18.198 18.183 18.217 0.900 19 21 0.00039 Auto 1138 18.195 Default 0 0 0 0 811 641 79.37 4268.42 0.00 19 73.00 811 641 79.37 4268.42 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2034 4.67 mg/L 0.00000 +149 Ornithine C1-C5_TMS 4_m4 Target 1 424.00 18.181 18.163 18.200 1.070 15 14 0.00031 Auto 1146 18.195 Default 0 0 0 0 811 641 79.37 5406.67 0.00 27 73.00 811 641 79.37 5406.67 128.00 164 106 51.94 1093.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033 21.00 mg/L 0.00000 +150 Ornithine C1-C5_TMS 4_m5 Target 1 425.00 18.180 18.160 18.217 1.710 53 31 0.00110 Auto 1154 18.195 Default 0 0 0 0 811 641 79.37 1530.19 0.00 25 73.00 811 641 79.37 1530.19 128.00 164 106 51.94 309.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033 2.74 mg/L 0.00000 +151 Citrate C1-C6_TMS 4_m0 Target 1 465.00 18.271 18.250 18.340 3.220 219 68 0.00454 Auto 1161 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 21 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 5.23 mg/L 0.00000 +152 Citrate C1-C6_TMS 4_m1 Target 1 466.00 18.279 18.260 18.290 1.210 17 14 0.00035 Auto 1164 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 19 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 4.67 mg/L 0.00000 +153 Citrate C1-C6_TMS 4_m2 Target 1 467.00 18.309 18.290 18.323 1.320 33 25 0.00068 Auto 1169 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 7 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042 0.80 mg/L 0.00000 +154 Citrate C1-C6_TMS 4_m3 Target 1 468.00 18.307 18.293 18.327 1.530 23 15 0.00048 Auto 1173 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 6 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041 1.32 mg/L 0.00000 +155 Citrate C1-C6_TMS 4_m4 Target 1 469.00 18.308 18.293 18.333 1.550 59 38 0.00122 Auto 1177 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 3 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042 10.06 mg/L 0.00000 +156 Citrate C1-C6_TMS 4_m5 Target 1 470.00 18.279 18.237 18.307 2.250 108 48 0.00224 Auto 1180 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 27 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 9.60 mg/L 0.00000 +157 Citrate C1-C6_TMS 4_m6 Target 1 471.00 18.313 18.283 18.323 1.670 40 24 0.00083 Auto 1184 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 8 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2042 4.24 mg/L 0.00000 +158 Citrate C1-C5_TMS 4_m0 Target 1 273.00 18.277 18.237 18.293 1.590 242 152 0.00502 Auto 1187 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 16 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 20.27 mg/L 0.00000 +159 Citrate C1-C5_TMS 4_m1 Target 1 274.00 18.283 18.260 18.323 2.270 220 97 0.00456 Auto 1192 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 19 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 24.25 mg/L 0.00000 +160 Citrate C1-C5_TMS 4_m2 Target 1 275.00 18.268 18.233 18.323 2.180 157 72 0.00326 Auto 1196 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 22 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 5.14 mg/L 0.00000 +161 Citrate C1-C5_TMS 4_m3 Target 1 276.00 18.301 18.290 18.333 1.350 134 99 0.00278 Auto 1202 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 12 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2041 16.50 mg/L 0.00000 +162 Citrate C1-C5_TMS 4_m4 Target 1 277.00 18.324 18.307 18.343 1.140 66 58 0.00137 Auto 1205 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 8 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2043 1.15 mg/L 0.00000 +163 Citrate C1-C5_TMS 4_m5 Target 1 278.00 18.266 18.243 18.297 1.580 60 38 0.00124 Auto 1207 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 26 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 1.40 mg/L 0.00000 +164 Citrate C1-C5_TMS 4_m0 Target 1 363.00 18.276 18.257 18.317 1.660 63 38 0.00131 Auto 1210 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 16 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 0.78 mg/L 0.00000 +165 Citrate C1-C5_TMS 4_m1 Target 1 364.00 18.283 18.263 18.307 1.720 91 53 0.00189 Auto 1213 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 22 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 6.40 mg/L 0.00000 +166 Citrate C1-C5_TMS 4_m2 Target 1 365.00 18.280 18.267 18.323 1.940 105 54 0.00218 Auto 1218 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 17 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 3.26 mg/L 0.00000 +167 Citrate C1-C5_TMS 4_m3 Target 1 366.00 18.289 18.270 18.323 1.480 160 108 0.00332 Auto 1223 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 7 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2040 9.17 mg/L 0.00000 +168 Citrate C1-C5_TMS 4_m4 Target 1 367.00 18.270 18.250 18.293 1.680 32 19 0.00066 Auto 1227 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 20 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 4.22 mg/L 0.00000 +169 Citrate C1-C5_TMS 4_m5 Target 1 368.00 18.276 18.257 18.297 1.500 155 103 0.00321 Auto 1232 18.292 Default 0 0 0 0 0 0 99.76 0.00 0.00 17 73.00 0 0 99.76 0.00 147.00 0 0 73.77 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2039 25.75 mg/L 0.00000 +170 Fructose(1MEOX)iso1 C4-C6_TMS 5_m0 Target 1 307.00 19.293 19.270 19.313 1.300 158 122 0.00328 Auto 1237 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 42 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 3.52 mg/L 0.00000 +171 Fructose(1MEOX)iso1 C4-C6_TMS 5_m1 Target 1 308.00 19.307 19.237 19.343 3.690 225 61 0.00467 Auto 1238 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 49 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 5.98 mg/L 0.00000 +172 Fructose(1MEOX)iso1 C4-C6_TMS 5_m2 Target 1 309.00 19.310 19.300 19.330 0.970 37 38 0.00077 Auto 1242 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 34 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 9.50 mg/L 0.00000 +173 Fructose(1MEOX)iso1 C4-C6_TMS 5_m3 Target 1 310.00 19.286 19.267 19.307 1.180 53 45 0.00110 Auto 1245 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 34 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2106 3.71 mg/L 0.00000 +174 Fructose(1MEOX)iso1 C1-C4_TMS 5_m0 Target 1 364.00 19.304 19.257 19.330 1.910 261 137 0.00541 Auto 1249 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 44 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 7.81 mg/L 0.00000 +175 Fructose(1MEOX)iso1 C1-C4_TMS 5_m1 Target 1 365.00 19.300 19.280 19.310 1.240 73 59 0.00151 Auto 1252 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 30 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2107 2.30 mg/L 0.00000 +176 Fructose(1MEOX)iso1 C1-C4_TMS 5_m2 Target 1 366.00 19.308 19.277 19.327 1.860 69 37 0.00143 Auto 1255 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 39 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 2.95 mg/L 0.00000 +177 Fructose(1MEOX)iso1 C1-C4_TMS 5_m3 Target 1 367.00 19.313 19.283 19.337 2.020 95 47 0.00197 Auto 1259 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 37 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 6.71 mg/L 0.00000 +178 Fructose(1MEOX)iso1 C1-C4_TMS 5_m4 Target 1 368.00 19.312 19.303 19.330 0.750 6 8 0.00012 Auto 1263 19.302 Default 0 0 0 0 0 0 88.94 0.00 0.00 35 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108 2.48 mg/L 0.00000 +179 Fructose (1MEOX) (5TMS) isomer2 exp Target 1 73.00 19.484 19.463 19.537 2.720 1897 697 0.03933 Auto 1265 19.484 Default 0 0 0 0 0 0 95.31 0.00 0.00 37 217.00 0 0 95.31 0.00 103.00 0 0 86.93 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 2.33 mg/L 0.00000 +180 Fructose(1MEOX)iso2 C4-C6_TMS 5_m0 Target 1 307.00 19.493 19.473 19.517 1.310 136 104 0.00282 Auto 1266 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 25 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 1.63 mg/L 0.00000 +181 Fructose(1MEOX)iso2 C4-C6_TMS 5_m1 Target 1 308.00 19.492 19.460 19.517 1.620 178 110 0.00369 Auto 1267 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 32 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 3.08 mg/L 0.00000 +182 Fructose(1MEOX)iso2 C4-C6_TMS 5_m2 Target 1 309.00 19.498 19.480 19.527 1.430 147 103 0.00305 Auto 1270 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 27 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118 0.92 mg/L 0.00000 +183 Fructose(1MEOX)iso2 C4-C6_TMS 5_m3 Target 1 310.00 19.470 19.453 19.517 2.610 94 36 0.00195 Auto 1271 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 36 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116 0.80 mg/L 0.00000 +184 Fructose(1MEOX)iso2 C1-C4_TMS 5_m0 Target 1 364.00 19.477 19.413 19.500 2.640 177 67 0.00367 Auto 1273 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 25 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 16.75 mg/L 0.00000 +185 Fructose(1MEOX)iso2 C1-C4_TMS 5_m1 Target 1 365.00 19.523 19.470 19.550 2.580 98 38 0.00203 Auto 1277 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 20 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2119 4.44 mg/L 0.00000 +186 Fructose(1MEOX)iso2 C1-C4_TMS 5_m2 Target 1 366.00 19.490 19.473 19.510 1.760 30 17 0.00062 Auto 1279 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 20 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 1.31 mg/L 0.00000 +187 Fructose(1MEOX)iso2 C1-C4_TMS 5_m3 Target 1 367.00 19.484 19.450 19.500 1.620 60 37 0.00124 Auto 1282 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 21 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2117 7.93 mg/L 0.00000 +188 Fructose(1MEOX)iso2 C1-C4_TMS 5_m4 Target 1 368.00 19.510 19.483 19.547 1.970 114 58 0.00236 Auto 1286 19.484 Default 0 0 0 0 0 0 88.94 0.00 0.00 13 103.00 0 0 88.94 0.00 217.00 0 0 86.99 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2118 2.52 mg/L 0.00000 +189 Galactose(1MEOX)iso1 C3-C6_TMS 5_m0 Target 1 319.00 Not Identified 19.664 Default 0 0 0 0 +190 Galactose(1MEOX)iso1 C3-C6_TMS 5_m1 Target 1 320.00 19.676 19.653 19.700 1.500 84 56 0.00174 Auto 1287 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 13 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127 1.31 mg/L 0.00000 +191 Galactose(1MEOX)iso1 C3-C6_TMS 5_m2 Target 1 321.00 19.637 19.620 19.670 2.180 72 33 0.00149 Auto 1289 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 8 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2125 1.94 mg/L 0.00000 +192 Galactose(1MEOX)iso1 C3-C6_TMS 5_m3 Target 1 322.00 19.670 19.663 19.680 0.570 4 7 0.00008 Auto 1294 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 14 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127 3.50 mg/L 0.00000 +193 Galactose(1MEOX)iso1 C3-C6_TMS 5_m4 Target 1 323.00 19.639 19.620 19.673 1.330 40 30 0.00083 Auto 1297 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 6 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2125 1.68 mg/L 0.00000 +194 Galactose(1MEOX)iso1 C1-C2_TMS 5_m0 Target 1 160.00 19.677 19.657 19.693 1.250 35 28 0.00073 Auto 1299 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 13 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127 0.35 mg/L 0.00000 +195 Galactose(1MEOX)iso1 C1-C2_TMS 5_m1 Target 1 161.00 19.667 19.643 19.693 1.260 117 93 0.00243 Auto 1304 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 14 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127 1.01 mg/L 0.00000 +196 Galactose(1MEOX)iso1 C1-C2_TMS 5_m2 Target 1 162.00 19.670 19.653 19.680 1.100 11 10 0.00023 Auto 1305 19.664 Default 0 0 0 0 0 0 61.66 0.00 0.00 12 147.00 0 0 61.66 0.00 319.00 0 0 60.70 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127 0.09 mg/L 0.00000 +197 Glucose(1MEOX)iso1 C3-C6_TMS 5_m0 Target 1 319.00 Not Identified 19.774 Default 0 0 0 0 +198 Glucose(1MEOX)iso1 C3-C6_TMS 5_m1 Target 1 320.00 19.768 19.747 19.790 1.200 238 198 0.00493 Auto 1307 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 34 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132 0.10 mg/L 0.00000 +199 Glucose(1MEOX)iso1 C3-C6_TMS 5_m2 Target 1 321.00 19.777 19.757 19.800 1.210 87 72 0.00180 Auto 1309 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 44 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133 0.09 mg/L 0.00000 +200 Glucose(1MEOX)iso1 C3-C6_TMS 5_m3 Target 1 322.00 19.739 19.723 19.783 2.040 55 27 0.00114 Auto 1311 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 20 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2131 0.04 mg/L 0.00000 +201 Glucose(1MEOX)iso1 C3-C6_TMS 5_m4 Target 1 323.00 19.772 19.750 19.810 1.730 133 77 0.00276 Auto 1313 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 45 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132 0.29 mg/L 0.00000 +202 Glucose(1MEOX)iso1 C1-C2 _TMS 5_m0 Target 1 160.00 19.774 19.750 19.807 1.680 1056 627 0.02190 Auto 1316 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 51 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133 0.17 mg/L 0.00000 +203 Glucose(1MEOX)iso1 C1-C2 _TMS 5_m1 Target 1 161.00 19.782 19.760 19.807 1.560 567 363 0.01176 Auto 1318 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 30 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133 0.19 mg/L 0.00000 +204 Glucose(1MEOX)iso1 C1-C2 _TMS 5_m2 Target 1 162.00 19.785 19.767 19.803 1.390 176 127 0.00365 Auto 1321 19.774 Default 0 0 0 0 0 0 65.81 0.00 0.00 33 319.00 0 0 65.81 0.00 147.00 0 0 62.48 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2133 0.58 mg/L 0.00000 +205 Lysine C2-C6_TMS 4_m0 Target 1 317.00 19.855 19.807 19.923 2.660 1255 471 0.02602 Auto 1322 19.869 Default 0 0 0 0 136150 52467 69.98 10848.61 0.00 64 73.00 136150 52467 69.98 10848.61 174.00 67119 25275 68.13 5348.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 75.97 mg/L 0.00000 +206 Lysine C2-C6_TMS 4_m1 Target 1 318.00 19.862 19.803 19.907 2.460 4627 1883 0.09594 Auto 1327 19.869 Default 0 0 0 0 136150 52467 69.98 2942.51 0.00 64 73.00 136150 52467 69.98 2942.51 174.00 67119 25275 68.13 1450.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 143.27 mg/L 0.00000 +207 Lysine C2-C6_TMS 4_m2 Target 1 319.00 19.860 19.827 19.907 2.360 7277 3080 0.15088 Auto 1330 19.869 Default 0 0 0 0 136150 52467 69.98 1870.96 0.00 63 73.00 136150 52467 69.98 1870.96 174.00 67119 25275 68.13 922.34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 14.65 mg/L 0.00000 +208 Lysine C2-C6_TMS 4_m3 Target 1 320.00 19.860 19.813 19.910 2.730 12241 4491 0.25381 Auto 1333 19.869 Default 0 0 0 0 136150 52467 69.98 1112.25 0.00 64 73.00 136150 52467 69.98 1112.25 174.00 67119 25275 68.13 548.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 18.52 mg/L 0.00000 +209 Lysine C2-C6_TMS 4_m4 Target 1 321.00 19.864 19.810 19.920 2.840 7743 2724 0.16055 Auto 1336 19.869 Default 0 0 0 0 136150 52467 69.98 1758.36 0.00 64 73.00 136150 52467 69.98 1758.36 174.00 67119 25275 68.13 866.84 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 68.44 mg/L 0.00000 +210 Lysine C2-C6_TMS 4_m5 Target 1 322.00 19.862 19.793 19.950 2.960 4667 1576 0.09677 Auto 1339 19.869 Default 0 0 0 0 136150 52467 69.98 2917.29 0.00 64 73.00 136150 52467 69.98 2917.29 174.00 67119 25275 68.13 1438.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2137 179.09 mg/L 0.00000 +211 Tyrosine C1-C2_TMS 3_m0 Target 1 218.00 20.185 20.143 20.243 2.710 28096 10380 0.58255 Auto 1343 20.190 Default 0 0 0 0 68575 27279 79.37 244.07 0.00 41 73.00 68575 27279 79.37 244.07 128.00 176 117 51.94 0.63 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 31.94 mg/L 0.00000 +212 Tyrosine C1-C2_TMS 3_m1 Target 1 219.00 20.182 20.110 20.250 3.230 62990 19491 1.30605 Auto 1348 20.190 Default 0 0 0 0 68575 27279 79.37 108.87 0.00 41 73.00 68575 27279 79.37 108.87 128.00 176 117 51.94 0.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 950.78 mg/L 0.00000 +213 Tyrosine C1-C2_TMS 3_m2 Target 1 220.00 20.188 20.123 20.260 2.930 40135 13709 0.83217 Auto 1354 20.190 Default 0 0 0 0 68575 27279 79.37 170.86 0.00 42 73.00 68575 27279 79.37 170.86 128.00 176 117 51.94 0.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 228.48 mg/L 0.00000 +214 Tyrosine C2-C9_TMS 3_m0 Target 1 280.00 20.180 20.133 20.203 2.040 228 112 0.00473 Auto 1359 20.190 Default 0 0 0 0 68575 27279 79.37 30076.75 0.00 40 73.00 68575 27279 79.37 30076.75 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 18.67 mg/L 0.00000 +215 Tyrosine C2-C9_TMS 3_m1 Target 1 281.00 20.196 20.140 20.233 2.640 891 338 0.01847 Auto 1367 20.190 Default 0 0 0 0 68575 27279 79.37 7696.41 0.00 40 73.00 68575 27279 79.37 7696.41 128.00 176 117 51.94 19.75 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 78.00 mg/L 0.00000 +216 Tyrosine C2-C9_TMS 3_m2 Target 1 282.00 20.187 20.113 20.253 2.680 2218 827 0.04599 Auto 1373 20.190 Default 0 0 0 0 68575 27279 79.37 3091.75 0.00 41 73.00 68575 27279 79.37 3091.75 128.00 176 117 51.94 7.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 24.79 mg/L 0.00000 +217 Tyrosine C2-C9_TMS 3_m3 Target 1 283.00 20.191 20.143 20.230 2.130 2402 1129 0.04980 Auto 1380 20.190 Default 0 0 0 0 68575 27279 79.37 2854.91 0.00 41 73.00 68575 27279 79.37 2854.91 128.00 176 117 51.94 7.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 161.29 mg/L 0.00000 +218 Tyrosine C2-C9_TMS 3_m4 Target 1 284.00 20.178 20.117 20.270 3.020 5621 1862 0.11655 Auto 1387 20.190 Default 0 0 0 0 68575 27279 79.37 1219.98 0.00 39 73.00 68575 27279 79.37 1219.98 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 266.00 mg/L 0.00000 +219 Tyrosine C2-C9_TMS 3_m5 Target 1 285.00 20.189 20.117 20.253 2.510 3117 1242 0.06463 Auto 1392 20.190 Default 0 0 0 0 68575 27279 79.37 2200.03 0.00 40 73.00 68575 27279 79.37 2200.03 128.00 176 117 51.94 5.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 144.00 mg/L 0.00000 +220 Tyrosine C2-C9_TMS 3_m6 Target 1 286.00 20.185 20.160 20.227 2.390 2541 1063 0.05269 Auto 1400 20.190 Default 0 0 0 0 68575 27279 79.37 2698.74 0.00 41 73.00 68575 27279 79.37 2698.74 128.00 176 117 51.94 6.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 50.02 mg/L 0.00000 +221 Tyrosine C2-C9_TMS 3_m7 Target 1 287.00 20.186 20.140 20.227 2.970 784 264 0.01626 Auto 1407 20.190 Default 0 0 0 0 68575 27279 79.37 8746.81 0.00 41 73.00 68575 27279 79.37 8746.81 128.00 176 117 51.94 22.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155 396.00 mg/L 0.00000 +222 Tyrosine C2-C9_TMS 3_m8 Target 1 288.00 20.172 20.143 20.217 1.940 337 174 0.00699 Auto 1414 20.190 Default 0 0 0 0 68575 27279 79.37 20348.67 0.00 39 73.00 68575 27279 79.37 20348.67 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154 8.37 mg/L 0.00000 +223 Tryptophan C1-C2_TMS 2_m0 Target 1 218.00 24.977 24.957 25.000 1.240 143 115 0.00297 Auto 1420 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 10 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2401 2.80 mg/L 0.00000 +224 Tryptophan C1-C2_TMS 2_m1 Target 1 219.00 Not Identified 25.031 Default 0 0 0 0 +225 Tryptophan C1-C2_TMS 2_m2 Target 1 220.00 24.968 24.950 25.003 1.630 31 19 0.00064 Auto 1427 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 13 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2401 1.08 mg/L 0.00000 +226 Tryptophan C3-C11_TMS 2_m0 Target 1 130.00 25.008 24.987 25.040 1.290 128 99 0.00265 Auto 1433 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 11 73.00 0 0 79.37 0.00 128.00 119 72 51.94 92.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 24.75 mg/L 0.00000 +227 Tryptophan C3-C11_TMS 2_m1 Target 1 131.00 25.033 25.017 25.050 0.980 55 56 0.00114 Auto 1440 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 8 73.00 0 0 79.37 0.00 128.00 119 72 51.94 216.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406 4.48 mg/L 0.00000 +228 Tryptophan C3-C11_TMS 2_m2 Target 1 132.00 25.017 24.997 25.043 1.280 23 18 0.00048 Auto 1447 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 22 73.00 0 0 79.37 0.00 128.00 119 72 51.94 517.39 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2405 3.27 mg/L 0.00000 +229 Tryptophan C3-C11_TMS 2_m3 Target 1 133.00 25.070 25.057 25.093 0.980 87 89 0.00180 Auto 1454 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 18 73.00 0 0 79.37 0.00 128.00 54 35 51.94 62.07 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2409 0.72 mg/L 0.00000 +230 Tryptophan C3-C11_TMS 2_m4 Target 1 134.00 25.010 24.993 25.033 1.390 43 31 0.00089 Auto 1459 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 19 73.00 0 0 79.37 0.00 128.00 119 72 51.94 276.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 1.81 mg/L 0.00000 +231 Tryptophan C3-C11_TMS 2_m5 Target 1 135.00 25.008 24.987 25.040 1.440 59 41 0.00122 Auto 1464 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 11 73.00 0 0 79.37 0.00 128.00 119 72 51.94 201.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 1.12 mg/L 0.00000 +232 Tryptophan C3-C11_TMS 2_m6 Target 1 136.00 25.010 24.990 25.030 1.130 43 38 0.00089 Auto 1470 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 16 73.00 0 0 79.37 0.00 128.00 119 72 51.94 276.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2404 0.53 mg/L 0.00000 +233 Tryptophan C3-C11_TMS 2_m7 Target 1 137.00 25.027 25.000 25.043 2.420 58 24 0.00120 Auto 1477 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 119 72 51.94 205.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406 3.65 mg/L 0.00000 +234 Tryptophan C3-C11_TMS 2_m8 Target 1 138.00 25.032 24.980 25.043 2.890 81 28 0.00168 Auto 1484 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 17 73.00 0 0 79.37 0.00 128.00 119 72 51.94 146.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2406 4.34 mg/L 0.00000 +235 Tryptophan C3-C11_TMS 2_m9 Target 1 139.00 25.057 25.030 25.077 2.000 18 9 0.00037 Auto 1491 25.031 Default 0 0 0 0 0 0 79.37 0.00 0.00 24 73.00 0 0 79.37 0.00 128.00 54 35 51.94 300.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2408 1.17 mg/L 0.00000 +236 Tryptophan C1-C2_TMS 3_m0 Target 1 218.00 Not Identified 25.460 Default 0 0 0 0 +237 Tryptophan C1-C2_TMS 3_m1 Target 1 219.00 25.425 25.400 25.460 2.220 100 45 0.00207 Auto 1500 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 5 73.00 0 0 79.37 0.00 128.00 124 88 51.94 124.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2440 1.35 mg/L 0.00000 +238 Tryptophan C1-C2_TMS 3_m2 Target 1 220.00 25.452 25.430 25.480 1.410 96 68 0.00199 Auto 1506 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 13 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2443 3.31 mg/L 0.00000 +239 Tryptophan C3-C11_TMS 3_m0 Target 1 202.00 25.447 25.433 25.513 1.590 43 27 0.00089 Auto 1513 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 8 73.00 0 0 79.37 0.00 128.00 124 88 51.94 288.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442 1.86 mg/L 0.00000 +240 Tryptophan C3-C11_TMS 3_m1 Target 1 203.00 25.465 25.443 25.483 1.340 47 35 0.00097 Auto 1520 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 10 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444 7.00 mg/L 0.00000 +241 Tryptophan C3-C11_TMS 3_m2 Target 1 204.00 25.436 25.417 25.460 1.220 186 153 0.00386 Auto 1527 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 22 73.00 0 0 79.37 0.00 128.00 124 88 51.94 66.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2441 4.13 mg/L 0.00000 +242 Tryptophan C3-C11_TMS 3_m3 Target 1 205.00 Not Identified 25.460 Default 0 0 0 0 +243 Tryptophan C3-C11_TMS 3_m4 Target 1 206.00 25.465 25.443 25.487 1.360 64 47 0.00133 Auto 1537 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 10 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2444 4.63 mg/L 0.00000 +244 Tryptophan C3-C11_TMS 3_m5 Target 1 207.00 25.417 25.403 25.460 1.830 181 99 0.00375 Auto 1544 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 11 73.00 0 0 79.37 0.00 128.00 124 88 51.94 68.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2439 0.20 mg/L 0.00000 +245 Tryptophan C3-C11_TMS 3_m6 Target 1 208.00 25.480 25.457 25.500 1.270 119 94 0.00247 Auto 1552 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 12 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2445 2.20 mg/L 0.00000 +246 Tryptophan C3-C11_TMS 3_m7 Target 1 209.00 25.439 25.417 25.463 1.270 122 96 0.00253 Auto 1559 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 20 73.00 0 0 79.37 0.00 128.00 124 88 51.94 101.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2441 1.71 mg/L 0.00000 +247 Tryptophan C3-C11_TMS 3_m8 Target 1 210.00 25.463 25.447 25.473 1.280 23 18 0.00048 Auto 1567 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 16 73.00 0 0 79.37 0.00 128.00 0 0 51.94 0.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2443 2.20 mg/L 0.00000 +248 Tryptophan C3-C11_TMS 3_m9 Target 1 211.00 25.450 25.437 25.467 1.390 43 31 0.00089 Auto 1574 25.460 Default 0 0 0 0 0 0 79.37 0.00 0.00 7 73.00 0 0 79.37 0.00 128.00 124 88 51.94 288.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442 3.49 mg/L 0.00000 +249 Sucrose (C1-C6gluc and fruc)_TMS 8_m0 Target 1 361.00 30.607 30.583 30.647 2.280 66 29 0.00137 Auto 1583 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 8 73.00 0 0 52.09 0.00 362.00 53 32 30.56 80.30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2963 0.42 mg/L 0.00000 +250 Sucrose (C1-C6gluc and fruc)_TMS 8_m1 Target 1 362.00 30.577 30.560 30.587 1.450 42 29 0.00087 Auto 1592 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 13 73.00 0 0 52.09 0.00 362.00 42 29 30.56 100.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 5.27 mg/L 0.00000 +251 Sucrose (C1-C6gluc and fruc)_TMS 8_m2 Target 1 363.00 30.600 30.577 30.610 1.280 41 32 0.00085 Auto 1604 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 5 73.00 0 0 52.09 0.00 362.00 53 32 30.56 129.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 1.19 mg/L 0.00000 +252 Sucrose (C1-C6gluc and fruc)_TMS 8_m3 Target 1 364.00 30.590 30.577 30.610 1.190 32 27 0.00066 Auto 1613 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 6 73.00 0 0 52.09 0.00 362.00 42 29 30.56 131.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 1.87 mg/L 0.00000 +253 Sucrose (C1-C6gluc and fruc)_TMS 8_m4 Target 1 365.00 30.593 30.553 30.620 2.530 43 17 0.00089 Auto 1622 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 1 73.00 0 0 52.09 0.00 362.00 42 29 30.56 97.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 4.25 mg/L 0.00000 +254 Sucrose (C1-C6gluc and fruc)_TMS 8_m5 Target 1 366.00 30.590 30.573 30.603 1.410 31 22 0.00064 Auto 1632 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 8 73.00 0 0 52.09 0.00 362.00 42 29 30.56 135.48 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 3.38 mg/L 0.00000 +255 Sucrose (C1-C6gluc and fruc)_TMS 8_m6 Target 1 367.00 30.585 30.570 30.607 1.390 46 33 0.00095 Auto 1642 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 2 73.00 0 0 52.09 0.00 362.00 42 29 30.56 91.30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 2.89 mg/L 0.00000 +256 Sucrose (C1-C6fructose)_TMS 8_m0 Target 1 451.00 30.567 30.550 30.587 1.590 27 17 0.00056 Auto 1651 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 5 73.00 0 0 52.09 0.00 362.00 51 35 30.56 188.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2960 4.86 mg/L 0.00000 +257 Sucrose (C1-C6fructose)_TMS 8_m1 Target 1 452.00 30.590 30.570 30.613 1.930 54 28 0.00112 Auto 1663 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 1 73.00 0 0 52.09 0.00 362.00 42 29 30.56 77.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 2.20 mg/L 0.00000 +258 Sucrose (C1-C6fructose)_TMS 8_m2 Target 1 453.00 30.597 30.547 30.617 2.100 44 21 0.00091 Auto 1672 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 2 73.00 0 0 52.09 0.00 362.00 53 32 30.56 120.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2962 1.20 mg/L 0.00000 +259 Sucrose (C1-C6fructose)_TMS 8_m3 Target 1 454.00 30.577 30.560 30.610 2.080 50 24 0.00104 Auto 1681 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 9 73.00 0 0 52.09 0.00 362.00 42 29 30.56 84.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2961 1.00 mg/L 0.00000 +260 Sucrose (C1-C6fructose)_TMS 8_m4 Target 1 455.00 30.602 30.560 30.630 2.500 100 40 0.00207 Auto 1690 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 10 73.00 0 0 52.09 0.00 362.00 53 32 30.56 53.00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2963 8.57 mg/L 0.00000 +261 Sucrose (C1-C6fructose)_TMS 8_m5 Target 1 456.00 30.561 30.550 30.577 0.870 13 15 0.00027 Auto 1699 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 6 73.00 0 0 52.09 0.00 362.00 51 35 30.56 392.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2959 6.43 mg/L 0.00000 +262 Sucrose (C1-C6fructose)_TMS 8_m6 Target 1 457.00 30.561 30.540 30.593 1.740 54 31 0.00112 Auto 1710 30.580 Default 0 0 0 0 0 0 52.09 0.00 0.00 11 73.00 0 0 52.09 0.00 362.00 51 35 30.56 94.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2959 6.20 mg/L 0.00000 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_isocor.tsv Tue Oct 05 12:27:48 2021 +0000 @@ -0,0 +1,502 @@ +sample metabolite derivative isotopologue area resolution +13CPROT1 Glyoxylate (1MEOX) TMS 1 0 388 2000 +13CPROT1 Glyoxylate (1MEOX) TMS 1 1 238 2000 +13CPROT1 Glyoxylate (1MEOX) TMS 1 2 73 2000 +13CPROT1 Pyruvate(1MEOX) C1-C3 TMS 1 0 579 2000 +13CPROT1 Pyruvate(1MEOX) C1-C3 TMS 1 1 32 2000 +13CPROT1 Pyruvate(1MEOX) C1-C3 TMS 1 2 107 2000 +13CPROT1 Pyruvate(1MEOX) C1-C3 TMS 1 3 167 2000 +13CPROT1 Glycolate TMS 2 0 936 2000 +13CPROT1 Glycolate TMS 2 1 386 2000 +13CPROT1 Glycolate TMS 2 2 113 2000 +13CPROT1 Alaninealpha C2-C3 TMS 2 0 152712 2000 +13CPROT1 Alaninealpha C2-C3 TMS 2 1 304725 2000 +13CPROT1 Alaninealpha C2-C3 TMS 2 2 180342 2000 +13CPROT1 Valine C1-C2 TMS 2 0 9746 2000 +13CPROT1 Valine C1-C2 TMS 2 1 23521 2000 +13CPROT1 Valine C1-C2 TMS 2 2 16106 2000 +13CPROT1 Valine C2-C5 TMS 2 0 29912 2000 +13CPROT1 Valine C2-C5 TMS 2 1 106928 2000 +13CPROT1 Valine C2-C5 TMS 2 2 157843 2000 +13CPROT1 Valine C2-C5 TMS 2 3 164764 2000 +13CPROT1 Valine C2-C5 TMS 2 4 46860 2000 +13CPROT1 Serine C2-C3 TMS 2 0 14521 2000 +13CPROT1 Serine C2-C3 TMS 2 1 25326 2000 +13CPROT1 Serine C2-C3 TMS 2 2 12650 2000 +13CPROT1 Serine C2-C3 TMS 2 0 17150 2000 +13CPROT1 Serine C2-C3 TMS 2 1 27812 2000 +13CPROT1 Serine C2-C3 TMS 2 2 16419 2000 +13CPROT1 Leucine C2-C6 TMS 2 0 20852 2000 +13CPROT1 Leucine C2-C6 TMS 2 1 86110 2000 +13CPROT1 Leucine C2-C6 TMS 2 2 172078 2000 +13CPROT1 Leucine C2-C6 TMS 2 3 174426 2000 +13CPROT1 Leucine C2-C6 TMS 2 4 96913 2000 +13CPROT1 Leucine C2-C6 TMS 2 5 27748 2000 +13CPROT1 Isoleucine C2-C6 TMS 2 0 12590 2000 +13CPROT1 Isoleucine C2-C6 TMS 2 1 49057 2000 +13CPROT1 Isoleucine C2-C6 TMS 2 2 97606 2000 +13CPROT1 Isoleucine C2-C6 TMS 2 3 100222 2000 +13CPROT1 Isoleucine C2-C6 TMS 2 4 51744 2000 +13CPROT1 Isoleucine C2-C6 TMS 2 5 18182 2000 +13CPROT1 Proline C2-C5 TMS 2 0 15909 2000 +13CPROT1 Proline C2-C5 TMS 2 1 55216 2000 +13CPROT1 Proline C2-C5 TMS 2 2 87980 2000 +13CPROT1 Proline C2-C5 TMS 2 3 67872 2000 +13CPROT1 Proline C2-C5 TMS 2 4 23395 2000 +13CPROT1 Glycine C2 TMS 3 0 410680 2000 +13CPROT1 Glycine C2 TMS 3 1 449017 2000 +13CPROT1 Succinate C1-C4 TMS 2 0 50 2000 +13CPROT1 Succinate C1-C4 TMS 2 1 271 2000 +13CPROT1 Succinate C1-C4 TMS 2 2 77256 2000 +13CPROT1 Succinate C1-C4 TMS 2 3 28 2000 +13CPROT1 Succinate C1-C4 TMS 2 4 74 2000 +13CPROT1 Fumarate C1-C4 TMS 2 0 836 2000 +13CPROT1 Fumarate C1-C4 TMS 2 1 248 2000 +13CPROT1 Fumarate C1-C4 TMS 2 2 225 2000 +13CPROT1 Fumarate C1-C4 TMS 2 3 111 2000 +13CPROT1 Fumarate C1-C4 TMS 2 4 59 2000 +13CPROT1 Serine C2-C3 TMS 3 0 23340 2000 +13CPROT1 Serine C2-C3 TMS 3 1 49349 2000 +13CPROT1 Serine C2-C3 TMS 3 2 29872 2000 +13CPROT1 Serine C1-C2 TMS 3 0 14400 2000 +13CPROT1 Serine C1-C2 TMS 3 1 24837 2000 +13CPROT1 Serine C1-C2 TMS 3 2 18287 2000 +13CPROT1 Glycerate C1-C3 TMS 3 0 283 2000 +13CPROT1 Glycerate C1-C3 TMS 3 1 59 2000 +13CPROT1 Glycerate C1-C3 TMS 3 2 135 2000 +13CPROT1 Glycerate C1-C3 TMS 3 3 23 2000 +13CPROT1 Glycerate C1-C2 TMS 3 0 14 2000 +13CPROT1 Glycerate C1-C2 TMS 3 1 67 2000 +13CPROT1 Glycerate C1-C2 TMS 3 2 283 2000 +13CPROT1 Threonine C1-C2 TMS 3 0 5303 2000 +13CPROT1 Threonine C1-C2 TMS 3 1 11463 2000 +13CPROT1 Threonine C1-C2 TMS 3 2 12193 2000 +13CPROT1 Threonine C2-C4 TMS 3 0 10069 2000 +13CPROT1 Threonine C2-C4 TMS 3 1 37998 2000 +13CPROT1 Threonine C2-C4 TMS 3 2 45083 2000 +13CPROT1 Threonine C2-C4 TMS 3 3 28835 2000 +13CPROT1 Aspartate C2-C4 TMS 2 0 8066 2000 +13CPROT1 Aspartate C2-C4 TMS 2 1 22139 2000 +13CPROT1 Aspartate C2-C4 TMS 2 2 21117 2000 +13CPROT1 Aspartate C2-C4 TMS 2 3 9851 2000 +13CPROT1 Alaninebeta C1-C3 TMS 3 0 17 2000 +13CPROT1 Alaninebeta C1-C3 TMS 3 1 120 2000 +13CPROT1 Alaninebeta C1-C3 TMS 3 2 73 2000 +13CPROT1 Alaninebeta C1-C3 TMS 3 3 78 2000 +13CPROT1 Malate C1-C4 TMS 3 0 56 2000 +13CPROT1 Malate C1-C4 TMS 3 1 69 2000 +13CPROT1 Malate C1-C4 TMS 3 2 29 2000 +13CPROT1 Malate C1-C4 TMS 3 3 39 2000 +13CPROT1 Malate C1-C4 TMS 3 4 63 2000 +13CPROT1 Malate C2-C4 TMS 3 0 216 2000 +13CPROT1 Malate C2-C4 TMS 3 1 311 2000 +13CPROT1 Malate C2-C4 TMS 3 2 40 2000 +13CPROT1 Malate C2-C4 TMS 3 3 96 2000 +13CPROT1 Methionine C2-C5 TMS 2 0 467 2000 +13CPROT1 Methionine C2-C5 TMS 2 1 2360 2000 +13CPROT1 Methionine C2-C5 TMS 2 2 3786 2000 +13CPROT1 Methionine C2-C5 TMS 2 3 2546 2000 +13CPROT1 Methionine C2-C5 TMS 2 4 670 2000 +13CPROT1 Aspartate C2-C4 TMS 3 0 38637 2000 +13CPROT1 Aspartate C2-C4 TMS 3 1 108852 2000 +13CPROT1 Aspartate C2-C4 TMS 3 2 119678 2000 +13CPROT1 Aspartate C2-C4 TMS 3 3 57857 2000 +13CPROT1 2oxoglutarate(1MEOX) C1-C5 TMS 2 5 31 2000 +13CPROT1 2oxoglutarate(1MEOX) C1-C5 TMS 2 0 76 2000 +13CPROT1 2oxoglutarate(1MEOX) C1-C5 TMS 2 1 28 2000 +13CPROT1 2oxoglutarate(1MEOX) C1-C5 TMS 2 2 347 2000 +13CPROT1 2oxoglutarate(1MEOX) C1-C5 TMS 2 3 33 2000 +13CPROT1 2oxoglutarate(1MEOX) C1-C5 TMS 2 4 154 2000 +13CPROT1 Glutamate C2-C5 TMS 3 0 15889 2000 +13CPROT1 Glutamate C2-C5 TMS 3 1 57485 2000 +13CPROT1 Glutamate C2-C5 TMS 3 2 94542 2000 +13CPROT1 Glutamate C2-C5 TMS 3 3 76009 2000 +13CPROT1 Glutamate C2-C5 TMS 3 4 34552 2000 +13CPROT1 Phenylalanine C1-C2 TMS 2 0 30206 2000 +13CPROT1 Phenylalanine C1-C2 TMS 2 1 56708 2000 +13CPROT1 Phenylalanine C1-C2 TMS 2 2 40046 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 0 892 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 1 2572 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 2 10358 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 3 20656 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 4 22488 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 5 22697 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 6 11496 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 7 3695 2000 +13CPROT1 Phenylalanine C2-C9 TMS 2 8 1680 2000 +13CPROT1 Asparagine C2-C4 TMS 3 0 102 2000 +13CPROT1 Asparagine C2-C4 TMS 3 1 114 2000 +13CPROT1 Asparagine C2-C4 TMS 3 2 46 2000 +13CPROT1 Asparagine C2-C4 TMS 3 3 113 2000 +13CPROT1 Asparagine C2-C4 TMS 2 0 203 2000 +13CPROT1 Asparagine C2-C4 TMS 2 1 195 2000 +13CPROT1 Asparagine C2-C4 TMS 2 2 191 2000 +13CPROT1 Asparagine C2-C4 TMS 2 3 30 2000 +13CPROT1 Glutamine C2-C5 TMS 3 0 214 2000 +13CPROT1 Glutamine C2-C5 TMS 3 1 50 2000 +13CPROT1 Glutamine C2-C5 TMS 3 2 247 2000 +13CPROT1 Glutamine C2-C5 TMS 3 3 30 2000 +13CPROT1 Glutamine C2-C5 TMS 3 4 47 2000 +13CPROT1 Ornithine C1-C5 TMS 4 0 184 2000 +13CPROT1 Ornithine C1-C5 TMS 4 1 86 2000 +13CPROT1 Ornithine C1-C5 TMS 4 2 45 2000 +13CPROT1 Ornithine C1-C5 TMS 4 3 14 2000 +13CPROT1 Ornithine C1-C5 TMS 4 4 103 2000 +13CPROT1 Ornithine C1-C5 TMS 4 5 106 2000 +13CPROT1 Citrate C1-C6 TMS 4 0 58 2000 +13CPROT1 Citrate C1-C6 TMS 4 1 41 2000 +13CPROT1 Citrate C1-C6 TMS 4 2 87 2000 +13CPROT1 Citrate C1-C6 TMS 4 3 81 2000 +13CPROT1 Citrate C1-C6 TMS 4 4 36 2000 +13CPROT1 Citrate C1-C6 TMS 4 5 33 2000 +13CPROT1 Citrate C1-C6 TMS 4 6 45 2000 +13CPROT1 Citrate C1-C5 TMS 4 0 610 2000 +13CPROT1 Citrate C1-C5 TMS 4 1 287 2000 +13CPROT1 Citrate C1-C5 TMS 4 2 383 2000 +13CPROT1 Citrate C1-C5 TMS 4 3 94 2000 +13CPROT1 Citrate C1-C5 TMS 4 4 81 2000 +13CPROT1 Citrate C1-C5 TMS 4 5 83 2000 +13CPROT1 Citrate C1-C5 TMS 4 0 47 2000 +13CPROT1 Citrate C1-C5 TMS 4 1 60 2000 +13CPROT1 Citrate C1-C5 TMS 4 2 136 2000 +13CPROT1 Citrate C1-C5 TMS 4 3 53 2000 +13CPROT1 Citrate C1-C5 TMS 4 4 89 2000 +13CPROT1 Citrate C1-C5 TMS 4 5 90 2000 +13CPROT1 Fructose(1MEOX)iso1 C4-C6 TMS 5 1 81 2000 +13CPROT1 Fructose(1MEOX)iso1 C4-C6 TMS 5 2 123 2000 +13CPROT1 Fructose(1MEOX)iso1 C4-C6 TMS 5 3 99 2000 +13CPROT1 Fructose(1MEOX)iso1 C1-C4 TMS 5 0 162 2000 +13CPROT1 Fructose(1MEOX)iso1 C1-C4 TMS 5 1 109 2000 +13CPROT1 Fructose(1MEOX)iso1 C1-C4 TMS 5 2 21 2000 +13CPROT1 Fructose(1MEOX)iso1 C1-C4 TMS 5 3 93 2000 +13CPROT1 Fructose(1MEOX)iso1 C1-C4 TMS 5 4 115 2000 +13CPROT1 Fructose(1MEOX)iso2 C4-C6 TMS 5 0 231 2000 +13CPROT1 Fructose(1MEOX)iso2 C4-C6 TMS 5 1 77 2000 +13CPROT1 Fructose(1MEOX)iso2 C4-C6 TMS 5 2 280 2000 +13CPROT1 Fructose(1MEOX)iso2 C4-C6 TMS 5 3 108 2000 +13CPROT1 Fructose(1MEOX)iso2 C1-C4 TMS 5 0 113 2000 +13CPROT1 Fructose(1MEOX)iso2 C1-C4 TMS 5 1 23 2000 +13CPROT1 Fructose(1MEOX)iso2 C1-C4 TMS 5 2 17 2000 +13CPROT1 Fructose(1MEOX)iso2 C1-C4 TMS 5 3 23 2000 +13CPROT1 Fructose(1MEOX)iso2 C1-C4 TMS 5 4 10 2000 +13CPROT1 Galactose(1MEOX)iso1 C3-C6 TMS 5 2 46 2000 +13CPROT1 Galactose(1MEOX)iso1 C3-C6 TMS 5 3 23 2000 +13CPROT1 Galactose(1MEOX)iso1 C3-C6 TMS 5 4 30 2000 +13CPROT1 Galactose(1MEOX)iso1 C1-C2 TMS 5 0 158 2000 +13CPROT1 Galactose(1MEOX)iso1 C1-C2 TMS 5 1 145 2000 +13CPROT1 Galactose(1MEOX)iso1 C1-C2 TMS 5 2 33 2000 +13CPROT1 Glucose(1MEOX)iso1 C3-C6 TMS 5 0 177 2000 +13CPROT1 Glucose(1MEOX)iso1 C3-C6 TMS 5 2 157 2000 +13CPROT1 Glucose(1MEOX)iso1 C3-C6 TMS 5 3 40 2000 +13CPROT1 Glucose(1MEOX)iso1 C3-C6 TMS 5 4 27 2000 +13CPROT1 Glucose(1MEOX)iso1 C1-C2 TMS 5 0 124 2000 +13CPROT1 Glucose(1MEOX)iso1 C1-C2 TMS 5 1 473 2000 +13CPROT1 Glucose(1MEOX)iso1 C1-C2 TMS 5 2 397 2000 +13CPROT1 Lysine C2-C6 TMS 4 0 1507 2000 +13CPROT1 Lysine C2-C6 TMS 4 1 5384 2000 +13CPROT1 Lysine C2-C6 TMS 4 2 8622 2000 +13CPROT1 Lysine C2-C6 TMS 4 3 15418 2000 +13CPROT1 Lysine C2-C6 TMS 4 4 10246 2000 +13CPROT1 Lysine C2-C6 TMS 4 5 4524 2000 +13CPROT1 Tyrosine C1-C2 TMS 3 0 30991 2000 +13CPROT1 Tyrosine C1-C2 TMS 3 1 77027 2000 +13CPROT1 Tyrosine C1-C2 TMS 3 2 46360 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 0 531 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 1 585 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 2 2467 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 3 4259 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 4 5517 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 5 6431 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 6 3077 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 7 1351 2000 +13CPROT1 Tyrosine C2-C9 TMS 3 8 120 2000 +13CPROT1 Tryptophan C1-C2 TMS 2 2 84 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 0 115 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 1 83 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 2 249 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 3 749 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 4 39 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 5 109 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 6 7 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 7 35 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 8 81 2000 +13CPROT1 Tryptophan C3-C11 TMS 2 9 50 2000 +13CPROT1 Tryptophan C1-C2 TMS 3 0 68 2000 +13CPROT1 Tryptophan C1-C2 TMS 3 2 116 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 0 210 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 1 39 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 2 74 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 4 116 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 5 168 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 6 67 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 7 140 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 8 90 2000 +13CPROT1 Tryptophan C3-C11 TMS 3 9 87 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 0 31 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 1 101 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 2 76 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 3 78 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 4 16 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 5 91 2000 +13CPROT1 Sucrose (C1-C6gluc and fruc) TMS 8 6 47 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 0 67 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 1 48 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 2 10 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 3 222 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 4 15 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 5 45 2000 +13CPROT1 Sucrose (C1-C6fructose) TMS 8 6 42 2000 +13CPROT2 Glyoxylate (1MEOX) TMS 1 0 14 2000 +13CPROT2 Glyoxylate (1MEOX) TMS 1 1 241 2000 +13CPROT2 Glyoxylate (1MEOX) TMS 1 2 33 2000 +13CPROT2 Pyruvate(1MEOX) C1-C3 TMS 1 0 276 2000 +13CPROT2 Pyruvate(1MEOX) C1-C3 TMS 1 1 226 2000 +13CPROT2 Pyruvate(1MEOX) C1-C3 TMS 1 2 46 2000 +13CPROT2 Pyruvate(1MEOX) C1-C3 TMS 1 3 19 2000 +13CPROT2 Glycolate TMS 2 0 1617 2000 +13CPROT2 Glycolate TMS 2 1 208 2000 +13CPROT2 Glycolate TMS 2 2 380 2000 +13CPROT2 Alaninealpha C2-C3 TMS 2 0 108385 2000 +13CPROT2 Alaninealpha C2-C3 TMS 2 1 219866 2000 +13CPROT2 Alaninealpha C2-C3 TMS 2 2 122393 2000 +13CPROT2 Valine C1-C2 TMS 2 0 6517 2000 +13CPROT2 Valine C1-C2 TMS 2 1 14134 2000 +13CPROT2 Valine C1-C2 TMS 2 2 13162 2000 +13CPROT2 Valine C2-C5 TMS 2 0 21803 2000 +13CPROT2 Valine C2-C5 TMS 2 1 67102 2000 +13CPROT2 Valine C2-C5 TMS 2 2 108256 2000 +13CPROT2 Valine C2-C5 TMS 2 3 99843 2000 +13CPROT2 Valine C2-C5 TMS 2 4 29800 2000 +13CPROT2 Serine C2-C3 TMS 2 0 14990 2000 +13CPROT2 Serine C2-C3 TMS 2 1 24221 2000 +13CPROT2 Serine C2-C3 TMS 2 2 13019 2000 +13CPROT2 Serine C2-C3 TMS 2 0 13797 2000 +13CPROT2 Serine C2-C3 TMS 2 1 32972 2000 +13CPROT2 Serine C2-C3 TMS 2 2 17612 2000 +13CPROT2 Leucine C2-C6 TMS 2 0 11774 2000 +13CPROT2 Leucine C2-C6 TMS 2 1 45720 2000 +13CPROT2 Leucine C2-C6 TMS 2 2 96214 2000 +13CPROT2 Leucine C2-C6 TMS 2 3 91433 2000 +13CPROT2 Leucine C2-C6 TMS 2 4 55609 2000 +13CPROT2 Leucine C2-C6 TMS 2 5 17812 2000 +13CPROT2 Isoleucine C2-C6 TMS 2 0 6601 2000 +13CPROT2 Isoleucine C2-C6 TMS 2 1 28867 2000 +13CPROT2 Isoleucine C2-C6 TMS 2 2 58345 2000 +13CPROT2 Isoleucine C2-C6 TMS 2 3 59183 2000 +13CPROT2 Isoleucine C2-C6 TMS 2 4 33658 2000 +13CPROT2 Isoleucine C2-C6 TMS 2 5 10187 2000 +13CPROT2 Proline C2-C5 TMS 2 0 9974 2000 +13CPROT2 Proline C2-C5 TMS 2 1 28525 2000 +13CPROT2 Proline C2-C5 TMS 2 2 44884 2000 +13CPROT2 Proline C2-C5 TMS 2 3 33886 2000 +13CPROT2 Proline C2-C5 TMS 2 4 15806 2000 +13CPROT2 Glycine C2 TMS 3 0 345509 2000 +13CPROT2 Glycine C2 TMS 3 1 392828 2000 +13CPROT2 Succinate C1-C4 TMS 2 0 1079 2000 +13CPROT2 Succinate C1-C4 TMS 2 1 58778 2000 +13CPROT2 Succinate C1-C4 TMS 2 2 120 2000 +13CPROT2 Succinate C1-C4 TMS 2 3 19232 2000 +13CPROT2 Succinate C1-C4 TMS 2 4 85 2000 +13CPROT2 Fumarate C1-C4 TMS 2 0 298 2000 +13CPROT2 Fumarate C1-C4 TMS 2 1 459 2000 +13CPROT2 Fumarate C1-C4 TMS 2 2 504 2000 +13CPROT2 Fumarate C1-C4 TMS 2 3 114 2000 +13CPROT2 Fumarate C1-C4 TMS 2 4 59 2000 +13CPROT2 Serine C2-C3 TMS 3 0 12328 2000 +13CPROT2 Serine C2-C3 TMS 3 1 23023 2000 +13CPROT2 Serine C2-C3 TMS 3 2 17032 2000 +13CPROT2 Serine C1-C2 TMS 3 0 5915 2000 +13CPROT2 Serine C1-C2 TMS 3 1 13878 2000 +13CPROT2 Serine C1-C2 TMS 3 2 9930 2000 +13CPROT2 Glycerate C1-C3 TMS 3 0 649 2000 +13CPROT2 Glycerate C1-C3 TMS 3 1 37 2000 +13CPROT2 Glycerate C1-C3 TMS 3 2 66 2000 +13CPROT2 Glycerate C1-C3 TMS 3 3 52 2000 +13CPROT2 Glycerate C1-C2 TMS 3 0 21 2000 +13CPROT2 Glycerate C1-C2 TMS 3 1 14 2000 +13CPROT2 Glycerate C1-C2 TMS 3 2 49 2000 +13CPROT2 Threonine C1-C2 TMS 3 0 2749 2000 +13CPROT2 Threonine C1-C2 TMS 3 1 8046 2000 +13CPROT2 Threonine C1-C2 TMS 3 2 7885 2000 +13CPROT2 Threonine C2-C4 TMS 3 0 5785 2000 +13CPROT2 Threonine C2-C4 TMS 3 1 23095 2000 +13CPROT2 Threonine C2-C4 TMS 3 2 29315 2000 +13CPROT2 Threonine C2-C4 TMS 3 3 15197 2000 +13CPROT2 Threonine C2-C4 TMS 3 0 2749 2000 +13CPROT2 Threonine C2-C4 TMS 3 1 8046 2000 +13CPROT2 Threonine C2-C4 TMS 3 2 7885 2000 +13CPROT2 Threonine C2-C4 TMS 3 3 4048 2000 +13CPROT2 Aspartate C2-C4 TMS 2 0 10868 2000 +13CPROT2 Aspartate C2-C4 TMS 2 1 29021 2000 +13CPROT2 Aspartate C2-C4 TMS 2 2 26326 2000 +13CPROT2 Aspartate C2-C4 TMS 2 3 12737 2000 +13CPROT2 Alaninebeta C1-C3 TMS 3 0 120 2000 +13CPROT2 Alaninebeta C1-C3 TMS 3 1 123 2000 +13CPROT2 Alaninebeta C1-C3 TMS 3 2 259 2000 +13CPROT2 Alaninebeta C1-C3 TMS 3 3 123 2000 +13CPROT2 Malate C1-C4 TMS 3 0 38 2000 +13CPROT2 Malate C1-C4 TMS 3 1 207 2000 +13CPROT2 Malate C1-C4 TMS 3 2 58 2000 +13CPROT2 Malate C1-C4 TMS 3 3 30 2000 +13CPROT2 Malate C1-C4 TMS 3 4 8 2000 +13CPROT2 Malate C2-C4 TMS 3 0 220 2000 +13CPROT2 Malate C2-C4 TMS 3 1 40 2000 +13CPROT2 Malate C2-C4 TMS 3 2 129 2000 +13CPROT2 Malate C2-C4 TMS 3 3 119 2000 +13CPROT2 Methionine C2-C5 TMS 2 0 295 2000 +13CPROT2 Methionine C2-C5 TMS 2 1 1443 2000 +13CPROT2 Methionine C2-C5 TMS 2 2 2319 2000 +13CPROT2 Methionine C2-C5 TMS 2 3 1182 2000 +13CPROT2 Methionine C2-C5 TMS 2 4 224 2000 +13CPROT2 Aspartate C2-C4 TMS 3 0 26013 2000 +13CPROT2 Aspartate C2-C4 TMS 3 1 72609 2000 +13CPROT2 Aspartate C2-C4 TMS 3 2 74076 2000 +13CPROT2 Aspartate C2-C4 TMS 3 3 37928 2000 +13CPROT2 2oxoglutarate(1MEOX) C1-C5 TMS 2 5 209 2000 +13CPROT2 2oxoglutarate(1MEOX) C1-C5 TMS 2 0 218 2000 +13CPROT2 2oxoglutarate(1MEOX) C1-C5 TMS 2 1 95 2000 +13CPROT2 2oxoglutarate(1MEOX) C1-C5 TMS 2 2 260 2000 +13CPROT2 2oxoglutarate(1MEOX) C1-C5 TMS 2 3 562 2000 +13CPROT2 2oxoglutarate(1MEOX) C1-C5 TMS 2 4 129 2000 +13CPROT2 Glutamate C2-C5 TMS 3 0 11511 2000 +13CPROT2 Glutamate C2-C5 TMS 3 1 43446 2000 +13CPROT2 Glutamate C2-C5 TMS 3 2 70642 2000 +13CPROT2 Glutamate C2-C5 TMS 3 3 48567 2000 +13CPROT2 Glutamate C2-C5 TMS 3 4 21076 2000 +13CPROT2 Phenylalanine C1-C2 TMS 2 0 19182 2000 +13CPROT2 Phenylalanine C1-C2 TMS 2 1 38388 2000 +13CPROT2 Phenylalanine C1-C2 TMS 2 2 26417 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 0 298 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 1 2091 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 2 6870 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 3 13290 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 4 16350 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 5 14452 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 6 7588 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 7 3131 2000 +13CPROT2 Phenylalanine C2-C9 TMS 2 8 442 2000 +13CPROT2 Asparagine C2-C4 TMS 3 0 147 2000 +13CPROT2 Asparagine C2-C4 TMS 3 1 34 2000 +13CPROT2 Asparagine C2-C4 TMS 3 2 27 2000 +13CPROT2 Asparagine C2-C4 TMS 3 3 163 2000 +13CPROT2 Asparagine C2-C4 TMS 2 0 103 2000 +13CPROT2 Asparagine C2-C4 TMS 2 1 297 2000 +13CPROT2 Asparagine C2-C4 TMS 2 2 86 2000 +13CPROT2 Asparagine C2-C4 TMS 2 3 164 2000 +13CPROT2 Glutamine C2-C5 TMS 3 0 10 2000 +13CPROT2 Glutamine C2-C5 TMS 3 1 82 2000 +13CPROT2 Glutamine C2-C5 TMS 3 2 99 2000 +13CPROT2 Glutamine C2-C5 TMS 3 3 50 2000 +13CPROT2 Glutamine C2-C5 TMS 3 4 104 2000 +13CPROT2 Ornithine C1-C5 TMS 4 0 129 2000 +13CPROT2 Ornithine C1-C5 TMS 4 1 130 2000 +13CPROT2 Ornithine C1-C5 TMS 4 2 112 2000 +13CPROT2 Ornithine C1-C5 TMS 4 3 19 2000 +13CPROT2 Ornithine C1-C5 TMS 4 4 15 2000 +13CPROT2 Ornithine C1-C5 TMS 4 5 53 2000 +13CPROT2 Citrate C1-C6 TMS 4 0 219 2000 +13CPROT2 Citrate C1-C6 TMS 4 1 17 2000 +13CPROT2 Citrate C1-C6 TMS 4 2 33 2000 +13CPROT2 Citrate C1-C6 TMS 4 3 23 2000 +13CPROT2 Citrate C1-C6 TMS 4 4 59 2000 +13CPROT2 Citrate C1-C6 TMS 4 5 108 2000 +13CPROT2 Citrate C1-C6 TMS 4 6 40 2000 +13CPROT2 Citrate C1-C5 TMS 4 0 242 2000 +13CPROT2 Citrate C1-C5 TMS 4 1 220 2000 +13CPROT2 Citrate C1-C5 TMS 4 2 157 2000 +13CPROT2 Citrate C1-C5 TMS 4 3 134 2000 +13CPROT2 Citrate C1-C5 TMS 4 4 66 2000 +13CPROT2 Citrate C1-C5 TMS 4 5 60 2000 +13CPROT2 Citrate C1-C5 TMS 4 0 63 2000 +13CPROT2 Citrate C1-C5 TMS 4 1 91 2000 +13CPROT2 Citrate C1-C5 TMS 4 2 105 2000 +13CPROT2 Citrate C1-C5 TMS 4 3 160 2000 +13CPROT2 Citrate C1-C5 TMS 4 4 32 2000 +13CPROT2 Citrate C1-C5 TMS 4 5 155 2000 +13CPROT2 Fructose(1MEOX)iso1 C4-C6 TMS 5 0 158 2000 +13CPROT2 Fructose(1MEOX)iso1 C4-C6 TMS 5 1 225 2000 +13CPROT2 Fructose(1MEOX)iso1 C4-C6 TMS 5 2 37 2000 +13CPROT2 Fructose(1MEOX)iso1 C4-C6 TMS 5 3 53 2000 +13CPROT2 Fructose(1MEOX)iso1 C1-C4 TMS 5 0 261 2000 +13CPROT2 Fructose(1MEOX)iso1 C1-C4 TMS 5 1 73 2000 +13CPROT2 Fructose(1MEOX)iso1 C1-C4 TMS 5 2 69 2000 +13CPROT2 Fructose(1MEOX)iso1 C1-C4 TMS 5 3 95 2000 +13CPROT2 Fructose(1MEOX)iso1 C1-C4 TMS 5 4 6 2000 +13CPROT2 Fructose(1MEOX)iso2 C4-C6 TMS 5 0 136 2000 +13CPROT2 Fructose(1MEOX)iso2 C4-C6 TMS 5 1 178 2000 +13CPROT2 Fructose(1MEOX)iso2 C4-C6 TMS 5 2 147 2000 +13CPROT2 Fructose(1MEOX)iso2 C4-C6 TMS 5 3 94 2000 +13CPROT2 Fructose(1MEOX)iso2 C1-C4 TMS 5 0 177 2000 +13CPROT2 Fructose(1MEOX)iso2 C1-C4 TMS 5 1 98 2000 +13CPROT2 Fructose(1MEOX)iso2 C1-C4 TMS 5 2 30 2000 +13CPROT2 Fructose(1MEOX)iso2 C1-C4 TMS 5 3 60 2000 +13CPROT2 Fructose(1MEOX)iso2 C1-C4 TMS 5 4 114 2000 +13CPROT2 Galactose(1MEOX)iso1 C3-C6 TMS 5 1 84 2000 +13CPROT2 Galactose(1MEOX)iso1 C3-C6 TMS 5 2 72 2000 +13CPROT2 Galactose(1MEOX)iso1 C3-C6 TMS 5 3 4 2000 +13CPROT2 Galactose(1MEOX)iso1 C3-C6 TMS 5 4 40 2000 +13CPROT2 Galactose(1MEOX)iso1 C1-C2 TMS 5 0 35 2000 +13CPROT2 Galactose(1MEOX)iso1 C1-C2 TMS 5 1 117 2000 +13CPROT2 Galactose(1MEOX)iso1 C1-C2 TMS 5 2 11 2000 +13CPROT2 Glucose(1MEOX)iso1 C3-C6 TMS 5 1 238 2000 +13CPROT2 Glucose(1MEOX)iso1 C3-C6 TMS 5 2 87 2000 +13CPROT2 Glucose(1MEOX)iso1 C3-C6 TMS 5 3 55 2000 +13CPROT2 Glucose(1MEOX)iso1 C3-C6 TMS 5 4 133 2000 +13CPROT2 Glucose(1MEOX)iso1 C1-C2 TMS 5 0 1056 2000 +13CPROT2 Glucose(1MEOX)iso1 C1-C2 TMS 5 1 567 2000 +13CPROT2 Glucose(1MEOX)iso1 C1-C2 TMS 5 2 176 2000 +13CPROT2 Lysine C2-C6 TMS 4 0 1255 2000 +13CPROT2 Lysine C2-C6 TMS 4 1 4627 2000 +13CPROT2 Lysine C2-C6 TMS 4 2 7277 2000 +13CPROT2 Lysine C2-C6 TMS 4 3 12241 2000 +13CPROT2 Lysine C2-C6 TMS 4 4 7743 2000 +13CPROT2 Lysine C2-C6 TMS 4 5 4667 2000 +13CPROT2 Tyrosine C1-C2 TMS 3 0 28096 2000 +13CPROT2 Tyrosine C1-C2 TMS 3 1 62990 2000 +13CPROT2 Tyrosine C1-C2 TMS 3 2 40135 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 0 228 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 1 891 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 2 2218 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 3 2402 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 4 5621 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 5 3117 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 6 2541 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 7 784 2000 +13CPROT2 Tyrosine C2-C9 TMS 3 8 337 2000 +13CPROT2 Tryptophan C1-C2 TMS 2 0 143 2000 +13CPROT2 Tryptophan C1-C2 TMS 2 2 31 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 0 128 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 1 55 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 2 23 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 3 87 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 4 43 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 5 59 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 6 43 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 7 58 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 8 81 2000 +13CPROT2 Tryptophan C3-C11 TMS 2 9 18 2000 +13CPROT2 Tryptophan C1-C2 TMS 3 1 100 2000 +13CPROT2 Tryptophan C1-C2 TMS 3 2 96 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 0 43 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 1 47 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 2 186 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 4 64 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 5 181 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 6 119 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 7 122 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 8 23 2000 +13CPROT2 Tryptophan C3-C11 TMS 3 9 43 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 0 66 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 1 42 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 2 41 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 3 32 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 4 43 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 5 31 2000 +13CPROT2 Sucrose (C1-C6gluc and fruc) TMS 8 6 46 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 0 27 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 1 54 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 2 44 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 3 50 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 4 100 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 5 13 2000 +13CPROT2 Sucrose (C1-C6fructose) TMS 8 6 54 2000