MTD mzTab-version 2.0.0-M MTD mzTab-ID Height_0_20201291324.mzTab MTD software[1] [MS, MS:1003082, MS-DIAL, 4.12] MTD software[2] [,, MS-DIAL mzTab exporter, 1.05] MTD ms_run[1]-location file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/Cont13_1.abf MTD ms_run[1]-scan_polarity[1] [MS, MS: 1000130, positive scan,] MTD ms_run[2]-location file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/Cont14_1.abf MTD ms_run[2]-scan_polarity[1] [MS, MS: 1000130, positive scan,] MTD ms_run[3]-location file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/Cont16_1.abf MTD ms_run[3]-scan_polarity[1] [MS, MS: 1000130, positive scan,] MTD ms_run[4]-location file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/MeKO_01_01_1.abf MTD ms_run[4]-scan_polarity[1] [MS, MS: 1000130, positive scan,] MTD ms_run[5]-location file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/MeKO_01_02_1.abf MTD ms_run[5]-scan_polarity[1] [MS, MS: 1000130, positive scan,] MTD ms_run[6]-location file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/MeKO_01_03_1.abf MTD ms_run[6]-scan_polarity[1] [MS, MS: 1000130, positive scan,] MTD assay[1] Cont13_1 MTD assay[1]-ms_run_ref ms_run[1] MTD assay[2] Cont14_1 MTD assay[2]-ms_run_ref ms_run[2] MTD assay[3] Cont16_1 MTD assay[3]-ms_run_ref ms_run[3] MTD assay[4] MeKO_01_01_1 MTD assay[4]-ms_run_ref ms_run[4] MTD assay[5] MeKO_01_02_1 MTD assay[5]-ms_run_ref ms_run[5] MTD assay[6] MeKO_01_03_1 MTD assay[6]-ms_run_ref ms_run[6] MTD study_variable[1] cont MTD study_variable[1]-assay_refs assay[1] | assay[2] | assay[3] MTD study_variable[1]-description cont MTD study_variable[2] MeKO MTD study_variable[2]-assay_refs assay[4] | assay[5] | assay[6] MTD study_variable[2]-description MeKO MTD cv[1]-label MS MTD cv[1]-full_name PSI-MS controlled vocabulary MTD cv[1]-version 20-06-2018 MTD cv[1]-uri https://www.ebi.ac.uk/ols/ontologies/ms MTD database[1] [,, User-defined MSP library file, ] MTD database[1]-prefix MSP MTD database[1]-version Unknown MTD database[1]-uri file://Z:/data/to_takahashi-san/20200129/GCMS%20Arabidopsis/Alkanes%20Kovats%20deom%20by%20Arabidopsis/ABF/GCMS%20DB_MassBank-Restek-RIKEN.msp MTD database[2] [,, no database, null ] MTD database[2]-prefix null MTD database[2]-version Unknown MTD database[2]-uri null MTD small_molecule-quantification_unit [,,precursor intensity (peak height), ] MTD small_molecule_feature-quantification_unit [,,precursor intensity (peak height), ] MTD small_molecule-identification_reliability [MS, MS:1003032, compound identification confidence code in MS-DIAL, ] MTD id_confidence_measure[1] [,, MS-DIAL algorithm matching score, ] MTD id_confidence_measure[2] [,, Retention time similarity, ] MTD id_confidence_measure[3] [,, Retention index similarity, ] MTD id_confidence_measure[4] [,, Total spectrum similarity, ] MTD id_confidence_measure[5] [,, Dot product, ] MTD id_confidence_measure[6] [,, Reverse dot product, ] MTD id_confidence_measure[7] [,, Fragment presence (%), ] MTD quantification_method [,, Label-free raw feature quantitation, ] SMH SML_ID SMF_ID_REFS database_identifier chemical_formula smiles inchi chemical_name uri theoretical_neutral_mass adduct_ions reliability best_id_confidence_measure best_id_confidence_value abundance_assay[1] abundance_assay[2] abundance_assay[3] abundance_assay[4] abundance_assay[5] abundance_assay[6] abundance_study_variable[1] abundance_study_variable[2] abundance_variation_study_variable[1] abundance_variation_study_variable[2] SML 0 0 null null null null null null null [M]1+ 999 null null 3039.111 2944.111 4589.333 4354 4521.222 7909 3524.18522135417 5594.74072265625 923.667627117857 2005.95060144654 SML 1 1 null null null null null null null [M]1+ 999 null null 3529.222 3671.222 3765.778 80.22222 79.77778 99 3655.40738932292 86.3333333333333 119.068156816695 10.9719057447931 SML 2 2 null null null null null null null [M]1+ 999 null null 4232.333 4626.889 4731.778 6268 6325.333 5826.444 4530.33333333333 6139.92594401042 263.350263386397 272.992346767394 SML 3 3 null null null null null null null [M]1+ 999 null null 4926.556 749.8889 5107.222 677.2222 4219.778 378.1111 3594.55558268229 1758.3703918457 2465.20920608004 2136.88132675992 SML 4 4 null null null null null null null [M]1+ 999 null null 2291.111 2210.667 2448.667 1172.111 617.2222 1145.111 2316.81486002604 978.148132324219 121.064086652897 312.862399092137 SML 5 5 null null null null null null null [M]1+ 999 null null 13355 10015.33 13619.11 10949.67 7388.667 15806.44 12329.8147786458 11381.5926106771 2008.74540423888 4225.47816374548 SML 6 6 null null null null null null null [M]1+ 999 null null 5210.556 6857 5869.444 5597.444 5789 6936.778 5979 6107.74072265625 828.671569731519 724.327474040056 SML 7 7 null null null null null null null [M]1+ 999 null null 8030.222 7174.222 12967.44 5429 6308.556 5192.444 9390.62955729167 5643.33333333333 3127.04124861736 588.115811320841 SML 8 8 null null null null null null null [M]1+ 999 null null 1229.222 1446 186.1111 223.3333 222.8889 1736.333 953.777760823568 727.518529256185 673.596479371031 873.659311545079 SML 9 9 null null null null null null null [M]1+ 999 null null 2629.889 782.4445 2388.222 976.1111 642.6667 829.6667 1933.5185139974 816.148152669271 1004.15602177008 167.132745284072 SML 10 10 null null null null null null null [M]1+ 999 null null 9052.223 9172 10113.67 131.6667 1606.222 170.5556 9445.96321614583 636.148132324219 581.341468006693 840.333750558414 SML 11 11 null null null null null null null [M]1+ 999 null null 32640.55 22485.45 38465.78 5028.556 4410.889 4930.778 31197.2591145833 4790.07405598958 8087.34069644338 332.003452924478 SML 12 12 null null null null null null null [M]1+ 999 null null 850.4445 685.6667 1672.778 552.2222 823.5555 478.6667 1069.62965901693 618.148142496745 528.799316765346 181.650090524118 SML 13 13 null null null null null null null [M]1+ 999 null null 18948.55 16047.78 20888.33 26352.33 26065.78 28339.78 18628.2220052083 26919.2962239583 2436.12539050904 1238.48844800225 SML 14 14 null null null null null null null [M]1+ 999 null null 27030.11 30990.33 30271 28078.45 23468 31958.67 29430.4817708333 27835.037109375 2109.66680827567 4250.56325823222 SML 15 15 null null null null null null null [M]1+ 999 null null 3551.111 4113.444 3838.333 3627 171.7778 218.1111 3834.29622395833 1338.96296183268 281.188361706734 1981.63362171195 SML 16 16 null null null null null null null [M]1+ 999 null null 3450.889 1328.444 1755.667 10536.67 9356.667 5128.778 2178.33333333333 8340.70393880208 1122.5764911412 2843.49292007507 SML 17 17 null null null null null null null [M]1+ 999 null null 18629.11 18117.67 21927.33 79357.66 77424.45 70463 19558.037109375 75748.3697916667 2067.74510961412 4678.21376807803 SML 18 18 null null null null null null null [M]1+ 999 null null 11554.89 10962 12337.11 129507.3 126921.8 129510.3 11618 128646.484375 689.724634174901 1493.63747343141 SML 19 19 null null null null null null null [M]1+ 999 null null 2262.889 1857.222 3094.667 913 2374.667 2558.556 2404.92594401042 1948.74080403646 630.831324667995 901.677904363813 SML 20 20 null null null null null null null [M]1+ 999 null null 11335 10780.78 12430.44 123224.2 120935.8 113685.9 11515.4072265625 119281.963541667 839.500072558197 4979.58438168681 SML 21 21 null null null null null null null [M]1+ 999 null null 137.6667 115.3333 3639 129.6667 159.5556 108.2222 1297.33333587646 132.481483459473 2027.97356217319 25.782168581385 SML 22 22 null null null null null null null [M]1+ 999 null null 1765.444 2764.778 1804.778 10224.11 9032.223 2384.889 2111.66670735677 7213.74096679688 565.952634465279 4224.15775602506 SML 23 23 MSP: Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null 76.016043988 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82.9 150717.3 118989.2 154902.1 85838.22 69727 73849.89 141536.21875 76471.703125 19638.0626660979 8369.48433246966 SML 24 24 null null null null null null null [M]1+ 999 null null 4159.889 3452.222 4442.778 241.3333 230 324.5555 4018.29622395833 265.296290079753 510.231758009878 51.6319211845252 SML 25 25 null null null null null null null [M]1+ 999 null null 1815.667 525 2399.889 5678.556 1346.778 5714.889 1580.18518066406 4246.74072265625 959.369973036685 2511.5072361265 SML 26 26 null null null null null null null [M]1+ 999 null null 200.7778 177.8889 2098.778 2307.111 2326.889 3110.556 825.814829508464 2581.5185546875 1102.47770027956 458.266285015444 SML 27 27 MSP: Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null 76.016043988 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.7 150069.3 119231.6 154983.1 25828.67 25629.33 23422.89 141427.997395833 24960.2962239583 19379.0573357286 1335.15909185861 SML 28 28 null null null null null null null [M]1+ 999 null null 3146.778 2302.222 3221.778 3545.333 3387.444 3536.889 2890.25927734375 3489.88883463542 510.633901637542 88.819948139238 SML 29 29 null null null null null null null [M]1+ 999 null null 4928.889 4408.667 5618.889 2604.667 2286.444 1528.556 4985.48128255208 2139.88887532552 607.092634322128 552.822493414939 SML 30 30 null null null null null null null [M]1+ 999 null null 4150.222 3182.333 3474.667 563.1111 729.8889 728.2222 3602.40738932292 673.740743001302 496.427730905201 95.8117192834463 SML 31 31 null null null null null null null [M]1+ 999 null null 2706.222 2601.111 2981.111 107.3333 156.8889 201.3333 2762.81477864583 155.185183207194 196.219373884018 47.0231495387151 SML 32 32 null null null null null null null [M]1+ 999 null null 3427.222 3082.333 3599.778 303.1111 336.2222 224.8889 3369.77775065104 288.074076334635 263.461798319576 57.1695962175915 SML 33 33 null null null null null null null [M]1+ 999 null null 2281.778 2514.333 1244.222 468.8889 520 436.6667 2013.44441731771 475.185180664063 676.237870504058 42.0219470584073 SML 34 34 MSP: Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null 76.016043988 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92.6 6623.333 5776.667 7258.889 4566.889 4666.444 4044.778 6552.962890625 4426.03694661458 743.612570758472 333.911241052741 SML 35 35 null null null null null null null [M]1+ 999 null null 621.3333 1772.778 644 7557.222 7597 6190.667 1012.70371500651 7114.962890625 658.341053104867 800.711200656191 SML 36 36 MSP: Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null 76.016043988 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72 2224.444 1978.444 2320.444 400.8889 515 324.2222 2174.4443766276 413.370371500651 176.397211072692 95.9993754989292 SML 37 37 null null null null null null null [M]1+ 999 null null 3767.667 3590.889 3755.778 3047 2949.667 405.8889 3704.77783203125 2134.18521118164 98.80966791978 1497.53950949967 SML 38 38 null null null null null null null [M]1+ 999 null null 38472.55 27711.89 28877.22 9234.667 10350.67 7151.333 31687.2220052083 8912.22249348958 5905.08725852687 1623.85699674025 SML 39 39 null null null null null null null [M]1+ 999 null null 5710.222 4254 4431.667 383 341.2222 365.6667 4798.62955729167 363.296295166016 794.444562278176 20.9895092122211 SML 40 40 null null null null null null null [M]1+ 999 null null 1441.111 992.1111 6272.111 220.8889 285.6667 324.8889 2901.77783203125 277.148142496745 2927.41543962736 52.5206988771367 SML 41 41 null null null null null null null [M]1+ 999 null null 2863.667 734.4445 2280.111 1636.222 1709.333 2016.444 1959.40743001302 1787.33333333333 1100.24316192046 201.7554031492 SML 42 42 null null null null null null null [M]1+ 999 null null 2903 2436.778 2518.778 912.6667 1015.889 687.3333 2619.5185546875 871.962972005208 248.902184356321 168.017232394965 SML 43 43 null null null null null null null [M]1+ 999 null null 2431.667 2519.556 2595.556 685.8889 2146 1630.667 2515.59269205729 1487.5185139974 82.0162975178086 740.506334115993 SML 44 44 null null null null null null null [M]1+ 999 null null 2087.889 1743.111 2059.667 1202.222 1346.778 1497.556 1963.55558268229 1348.85184733073 191.431333500673 147.677610380226 SML 45 45 MSP: L-Alanine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO2 CC(N)C(O)=O null L-Alanine; GC-EI-TOF; MS; 3 TMS; BP null 89.047678464 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 97.1 296045.8 272303.3 169987.9 202861.7 196819.2 143655.9 246112.338541667 181112.260416667 66986.0023629812 32578.5594896324 SML 46 46 MSP: DL-alpha-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CCC(O)C(O)=O null DL-alpha-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null 104.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.5 61869.45 53090.45 42785.11 1311.333 1126.444 1397.778 52581.6666666667 1278.5185546875 9552.33538600276 138.611180071354 SML 47 47 null null null null null null null [M]1+ 999 null null 3918.778 4346.222 4013.444 4166.667 4041.333 3808.222 4092.81477864583 4005.40730794271 224.503709241184 181.902695365403 SML 48 48 null null null null null null null [M]1+ 999 null null 4302.444 4153.111 1784.222 5213.556 3824.778 5499.556 3413.25927734375 4845.96305338542 1412.76201626326 895.859052660696 SML 49 49 null null null null null null null [M]1+ 999 null null 3841.111 3033.889 4281 3060.667 3498.667 3724.556 3718.66666666667 3427.96305338542 632.507699912322 337.544637835036 SML 50 50 null null null null null null null [M]1+ 999 null null 1421.444 1107.778 1408 128.4444 122.2222 1481.889 1312.40743001302 577.518526713053 177.34188067238 783.213910624149 SML 51 51 null null null null null null null [M]1+ 999 null null 3722.889 3633.444 3914.778 3394.889 3488.556 3264.778 3757.03702799479 3382.74080403646 143.741796878602 112.382436330796 SML 52 52 MSP: Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP H3NO NO null Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP null 33.021463716 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 99.7 335229.8 320908.6 199970.9 504771.3 541125.3 399709 285369.744791667 481868.552083333 74303.4154420646 73437.3662372873 SML 53 53 MSP: Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP H3NO NO null Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP null 33.021463716 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.8 6690.444 6299.778 3993 9397.223 10258.11 7975.111 5661.07405598958 9210.1484375 1457.74084511539 1152.93964390626 SML 54 54 MSP: Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP H3NO NO null Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP null 33.021463716 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.9 2745 2683.889 1638 259.3333 211.4444 239 2355.62963867188 236.592595418294 622.236180940711 24.0350452784998 SML 55 55 null null null null null null null [M]1+ 999 null null 2850.111 3299.778 2594.889 4675.667 7679.556 8305.223 2914.92594401042 6886.81494140625 356.886285167373 1940.2958165631 SML 56 56 null null null null null null null [M]1+ 999 null null 16895.78 14127.89 17489 361.4445 280.8889 296.5555 16170.888671875 312.962961832682 1793.98022006155 42.7106852551059 SML 57 57 MSP: Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP C2H2O4 OC(=O)C(O)=O null Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP null 89.995308544 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82.3 180931.7 183971.4 199970.9 12864.33 14294.22 11493.22 188291.333333333 12883.9261067708 10228.3472594905 1400.60278706887 SML 58 58 null null null null null null null [M]1+ 999 null null 2345 2468.111 2414.111 90.44444 118.5556 100.3333 2409.07405598958 103.111111958822 61.709914018877 14.2599340674585 SML 59 59 null null null null null null null [M]1+ 999 null null 22280.78 18930.67 20321.11 5848.556 6214 5269.556 20510.8515625 5777.37044270833 1683.09610394456 476.229228130254 SML 60 60 null null null null null null null [M]1+ 999 null null 2952.111 482.2222 605.2222 4802.556 4989.444 3727.444 1346.5185139974 4506.4814453125 1391.84333730418 681.106421388256 SML 61 61 null null null null null null null [M]1+ 999 null null 1263.889 148.5556 655.2222 2095.222 2360.556 2232 689.222234090169 2229.25927734375 558.443484654184 132.687978761612 SML 62 62 MSP: 5,6-Dihydrouracil; GC-EI-TOF; MS; 2 TMS; BP C4H6N2O2 O=C(C1)NC(=O)NC1 null 5,6-Dihydrouracil; GC-EI-TOF; MS; 2 TMS; BP null 114.042927432 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92.4 52898.11 37033.55 67967.22 24004.67 24330 37241.22 52632.9609375 28525.2962239583 15468.5364806543 7549.96627344704 SML 63 63 MSP: DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CC(O)CC(O)=O null DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null 104.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 85.2 40327.45 37785.67 38988.78 16967.11 20533.55 17163.89 39033.9635416667 18221.5182291667 1271.49099904869 2004.69817410258 SML 64 64 null null null null null null null [M]1+ 999 null null 20147.89 17181.89 21436.67 4562.222 3276.222 4315.667 19588.814453125 4051.37027994792 2181.78952875278 682.52353109543 SML 65 65 null null null null null null null [M]1+ 999 null null 1770.333 1733.778 1436 1550.111 218.2222 1846.444 1646.70373535156 1204.92592366536 183.387908491568 867.260919754809 SML 66 66 null null null null null null null [M]1+ 999 null null 7919.444 7852 7306.778 305.5555 1484.667 393.1111 7692.74072265625 727.777760823568 335.950441757734 656.945249022945 SML 67 67 null null null null null null null [M]1+ 999 null null 6316.111 6003.778 5851.333 127 240.3333 882.2222 6057.07421875 416.518519083659 236.92823156997 407.27272177007 SML 68 68 MSP: Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP C2H2O4 OC(=O)C(O)=O null Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP null 89.995308544 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.5 40254.22 37998.89 4451.111 2940.444 1131.444 1837 27568.0748697917 1969.62959798177 20051.6117352909 911.763728870046 SML 69 69 null null null null null null null [M]1+ 999 null null 15356.44 13194.56 16574.67 11988.78 12502.22 16430.89 15041.888671875 13640.6295572917 1711.86899222176 2430.03414937292 SML 70 70 null null null null null null null [M]1+ 999 null null 42315.45 36979.55 45675.45 34718.67 36582.78 38883.11 41656.8151041667 36728.1848958333 4385.19939728944 2086.02506544733 SML 71 71 null null null null null null null [M]1+ 999 null null 2685.333 2308 2950.889 994.7778 587.1111 1131 2648.07405598958 904.29628499349 323.059940795549 283.008767926177 SML 72 72 null null null null null null null [M]1+ 999 null null 7251.556 6137.111 8794.667 1943.444 2044 2311.778 7394.44466145833 2099.74076334635 1334.52743549178 190.388138098722 SML 73 73 MSP: DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CC(O)CC(O)=O null DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null 104.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.2 8810.667 9396.667 8038.333 8956.777 10175 8037.556 8748.55582682292 9056.4443359375 681.293489841036 1072.20203520913 SML 74 74 MSP: DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CC(O)CC(O)=O null DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null 104.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.3 1773.333 1488.556 177.8889 185.6667 1270.778 190.7778 1146.59260050456 549.074091593424 850.919954522554 625.018997755532 SML 75 75 null null null null null null null [M]1+ 999 null null 6785 5978.222 6075.889 5816.333 5897.222 5546.222 6279.70361328125 5753.25927734375 440.315813160947 183.804292123966 SML 76 76 null null null null null null null [M]1+ 999 null null 249.7778 258.3333 344 515056.6 509028.7 523170.9 284.037038167318 515752.03125 52.1053456859586 7096.71370282632 SML 77 77 null null null null null null null [M]1+ 999 null null 30219 30391.22 31053 29449.33 28725.55 20408.89 30554.4075520833 26194.5924479167 440.296471336192 5023.61824343006 SML 78 78 null null null null null null null [M]1+ 999 null null 45110 42836.11 46613.89 16724.11 18036 16812.78 44853.3333333333 17190.962890625 1901.92432198188 733.165194718997 SML 79 79 null null null null null null null [M]1+ 999 null null 2941.111 2909.333 2999 1778.222 1960.111 2041.222 2949.81477864583 1926.51847330729 45.4625906861385 134.679610999871 SML 80 80 null null null null null null null [M]1+ 999 null null 1522.222 1197.889 1691.333 469.8889 468.3333 256 1470.4814860026 398.074076334635 250.75821404771 123.042217561605 SML 81 81 null null null null null null null [M]1+ 999 null null 30319.11 30692.67 33390.45 16836.55 18691.33 18537.78 31467.4075520833 18021.888671875 1675.84051959892 1029.3966200429 SML 82 82 null null null null null null null [M]1+ 999 null null 3351.667 480.6667 3626.111 1991.778 314 2264 2486.1481628418 1523.25927734375 1742.21037122642 1056.05739761854 SML 83 83 null null null null null null null [M]1+ 999 null null 87.33334 72 66.88889 3051.444 3189.889 3440.667 75.4074071248372 3227.33333333333 10.6396290022111 197.294411510456 SML 84 84 null null null null null null null [M]1+ 999 null null 5953.333 14959.44 2567.111 111403.7 135906.6 37365.78 7826.62963867188 94892.0013020833 6405.03003000098 51303.4876020905 SML 85 85 null null null null null null null [M]1+ 999 null null 3262.667 3276.667 2529.889 3872.667 3887.111 3183.778 3023.07413736979 3647.85188802083 427.168288759382 401.964807902553 SML 86 86 null null null null null null null [M]1+ 999 null null 3123.778 3055.111 3146.556 3834.778 4119.778 3327.667 3108.48152669271 3760.74080403646 47.6026314837066 401.212043037658 SML 87 87 null null null null null null null [M]1+ 999 null null 82.66666 127 103.8889 8920.777 9311.111 9172.444 104.518516540527 9134.77766927083 22.1733735349654 197.874298919413 SML 88 88 null null null null null null null [M]1+ 999 null null 5922.444 5109.333 6744 3395.333 3495.556 4182.222 5925.25927734375 3691.03702799479 817.336887500871 428.320282348015 SML 89 89 null null null null null null null [M]1+ 999 null null 1424 1082.222 1177.444 221.8889 907.1111 1227 1227.88887532552 785.333323160807 176.384526095368 513.502147412492 SML 90 90 null null null null null null null [M]1+ 999 null null 6179.667 5207.333 6183.222 42569.55 42226.45 34040.78 5856.74072265625 39612.2591145833 562.405965580407 4828.09360440012 SML 91 91 null null null null null null null [M]1+ 999 null null 1742 1241.889 1138.333 3469.111 3810.222 2495.667 1374.07409667969 3258.33333333333 322.812701608649 682.154259048955 SML 92 92 null null null null null null null [M]1+ 999 null null 2734.778 2633.333 2395.333 1405.889 458.4445 438.3333 2587.81477864583 767.555572509766 174.240076604878 552.904338294749 SML 93 93 null null null null null null null [M]1+ 999 null null 2012.222 1896.667 2334.222 2111.667 17504.45 2164.778 2081.03698730469 7260.29663085938 226.749471007536 8871.73274256388 SML 94 94 null null null null null null null [M]1+ 999 null null 2099.444 1771.667 2421.889 553 716.4445 371.2222 2097.66662597656 546.888895670573 325.114790197923 172.692229259745 SML 95 95 MSP: Malonic acid; GC-EI-TOF; MS; 2 TMS; BP C3H4O4 OC(=O)CC(O)=O null Malonic acid; GC-EI-TOF; MS; 2 TMS; BP null 104.010958608 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.7 5076.444 3605 5825.556 10875.44 12820.22 10737.67 4835.66666666667 11477.7779947917 1129.68901863063 1164.63037094229 SML 96 96 MSP: L-Valine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2 CC(C)[C@H](N)C(O)=O null L-Valine; GC-EI-TOF; MS; 2 TMS; BP null 117.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.9 93476.45 75585.89 81354.11 55026.45 61092.11 54041.55 83472.1484375 56720.0364583333 9131.40481302379 3818.21536549353 SML 97 97 MSP: L-Valine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2 CC(C)[C@H](N)C(O)=O null L-Valine; GC-EI-TOF; MS; 2 TMS; BP null 117.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.8 93476.45 75585.89 81354.11 55026.45 61092.11 54041.55 83472.1484375 56720.0364583333 9131.40481302379 3818.21536549353 SML 98 98 MSP: L-Valine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2 CC(C)[C@H](N)C(O)=O null L-Valine; GC-EI-TOF; MS; 2 TMS; BP null 117.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.4 9091.556 7437.222 8121.222 5811.556 6059.111 5877.889 8216.66666666667 5916.18522135417 831.286393683437 128.144141414518 SML 99 99 null null null null null null null [M]1+ 999 null null 201 193.1111 2540.778 976.6667 1125.889 1303.778 978.296315511068 1135.44447835286 1353.15443528409 163.764791324884 SML 100 100 null null null null null null null [M]1+ 999 null null 9186.556 6635.333 9068.333 8233.556 9497.667 10004.78 8296.74072265625 9245.33333333333 1440.03459280264 912.173649143517 SML 101 101 null null null null null null null [M]1+ 999 null null 2445 1820.667 2492.444 2255.667 4373.222 1727.222 2252.70365397135 2785.37036132813 374.90630352405 1400.27441540664 SML 102 102 null null null null null null null [M]1+ 999 null null 2204.444 1653 249.7778 270 2141.667 190.4444 1369.07403564453 867.370396931966 1007.79006243927 1104.28966513364 SML 103 103 null null null null null null null [M]1+ 999 null null 2081.111 2450.222 2155.333 3164 3244.111 498.6667 2228.88883463542 2302.25924682617 195.239765129516 1562.47051824018 SML 104 104 null null null null null null null [M]1+ 999 null null 10467.11 7706.889 13363.78 175.5556 206.4444 204.3333 10512.5924479167 195.444442749023 2828.71857219661 17.2565936927281 SML 105 105 null null null null null null null [M]1+ 999 null null 7624.667 7839.889 4328 3830.556 8690.444 7284 6597.51839192708 6601.66666666667 1968.40428872418 2500.76259550723 SML 106 106 null null null null null null null [M]1+ 999 null null 4128.667 3152 3825.222 297.2222 123.7778 225 3701.962890625 215.333335876465 499.863983551117 87.1253558857914 SML 107 107 null null null null null null null [M]1+ 999 null null 38760.11 1162.111 36693.45 10688.11 11181 6809 25538.5552571615 9559.37044270833 21135.894776016 2394.60601974696 SML 108 108 MSP: 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP C6H12O6 OCC(O)(C1)OCC(O)(CO)O1 null 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.2 427406.2 316951.7 411763.2 82449.66 85539.78 57705.55 385373.697916667 75231.6666666667 59769.2036221523 15256.4955637865 SML 109 109 null null null null null null null [M]1+ 999 null null 4509.111 5705.333 4538.333 7813.667 7743.333 6139.778 4917.5927734375 7232.25927734375 682.35992582613 946.77001656213 SML 110 110 null null null null null null null [M]1+ 999 null null 7130.111 6939.222 4892.111 4266.222 5496 4990.556 6320.48160807292 4917.59261067708 1240.68163134027 618.127077879915 SML 111 111 null null null null null null null [M]1+ 999 null null 1462.667 1507.333 898.3333 1101.444 1386.222 4745.778 1289.44443766276 2411.14815266927 339.447659409183 2026.85628272974 SML 112 112 null null null null null null null [M]1+ 999 null null 48246.33 39474.67 48280.78 15175.67 20149.89 16749.45 45333.92578125 17358.3336588542 5074.29534072417 2542.39632894101 SML 113 113 null null null null null null null [M]1+ 999 null null 3553.333 2994.333 3542 1240.667 1474 212.4444 3363.22216796875 975.703689575195 319.517425063713 671.218760358746 SML 114 114 null null null null null null null [M]1+ 999 null null 12936.11 11151.22 13082.22 4384 5318.556 528.5555 12389.8522135417 3410.37040201823 1075.16952858562 2539.09260128653 SML 115 115 null null null null null null null [M]1+ 999 null null 42315.33 34171.67 42407.89 73342.11 77155.66 66902.66 39631.6302083333 72466.8125 4728.6924743079 5182.23993216626 SML 116 116 null null null null null null null [M]1+ 999 null null 3312.111 1329.889 2761.111 5205.556 10140.56 6539.889 2467.70369466146 7295.33333333333 1023.16523732907 2552.75904217269 SML 117 117 null null null null null null null [M]1+ 999 null null 105575.3 84918.89 103672.4 31174.33 30978.45 26227.45 98055.5572916667 29460.0748697917 11416.4029587262 2801.25212787943 SML 118 118 null null null null null null null [M]1+ 999 null null 1695.111 481.1111 1663.111 205 293.5555 313 1279.77776082357 270.518513997396 691.850640644324 57.5675993430733 SML 119 119 null null null null null null null [M]1+ 999 null null 16588.45 12989.56 30192.78 10011.33 10775.11 9388.556 19923.5927734375 10058.3333333333 9073.59440793812 694.471687929212 SML 120 120 null null null null null null null [M]1+ 999 null null 2470.333 1931.111 3041.111 1927.778 352.6667 3240 2480.85180664063 1840.1481628418 555.074751717762 1445.65994560335 SML 121 121 null null null null null null null [M]1+ 999 null null 6600.778 505.1111 6864.889 13440.67 13428.33 7501.778 4656.92587280273 11456.9259440104 3598.00124713206 3425.26429236664 SML 122 122 null null null null null null null [M]1+ 999 null null 34813.55 445.4445 391 19289.55 19922.11 17720.78 11883.3330485026 18977.4811197917 19858.1731123462 1133.36236987017 SML 123 123 null null null null null null null [M]1+ 999 null null 879115.1 808269.8 869212.7 1050848 1043272 853958.4 852199.1875 982692.75 38364.8429738759 111551.530511705 SML 124 124 MSP: 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP C6H12O6 OCC(O)(C1)OCC(O)(CO)O1 null 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.1 1170171 1949911 1869211 2553736 2670557 1728227 1663097.58333333 2317506.66666667 428789.991890048 513663.00301884 SML 125 125 null null null null null null null [M]1+ 999 null null 70984.45 72661.11 71379.78 108850.2 112892.6 79599.45 71675.1119791667 100447.40625 876.479192173059 18167.642290527 SML 126 126 null null null null null null null [M]1+ 999 null null 5898.222 5415.111 5833.889 7283.667 183 5738.222 5715.74072265625 4401.62955729167 262.332278460125 3734.26379024186 SML 127 127 null null null null null null null [M]1+ 999 null null 21549 17545.45 17216.33 18724.89 264 282.2222 18770.259765625 6423.7036336263 2412.07929682585 10653.1426359236 SML 128 128 MSP: L-Leucine; GC-EI-TOF; MS; 2 TMS; BP C6H13NO2 CC(C)C[C@H](N)C(O)=O null L-Leucine; GC-EI-TOF; MS; 2 TMS; BP null 131.094628656 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73 56409.45 58389.67 55651.89 789.2222 730.3333 986.3333 56817.0013020833 835.29628499349 1413.65929752244 134.075031144872 SML 129 129 null null null null null null null [M]1+ 999 null null 16056.44 18001.55 15228.56 6607.444 3992.222 5998.222 16428.8515625 5532.62955729167 1423.51545576201 1368.36731409977 SML 130 130 null null null null null null null [M]1+ 999 null null 58184.67 42766.89 62289.33 15650.22 13940.33 12984 54413.6302083333 14191.5185546875 10293.0546466043 1350.74292424368 SML 131 131 null null null null null null null [M]1+ 999 null null 3498.667 720.3333 4280.667 1912.222 1922 1674.667 2833.2221883138 1836.29626464844 1871.12411511016 140.060724590117 SML 132 132 null null null null null null null [M]1+ 999 null null 5485.778 4296.222 5824.444 1022.111 1983.444 1042.111 5202.14811197917 1349.22220865885 802.620777354034 549.343604838483 SML 133 133 null null null null null null null [M]1+ 999 null null 7966.444 6621.111 9035.223 9333.333 9498.444 8594.444 7874.25944010417 9142.07389322917 1209.69290210789 481.392809131379 SML 134 134 null null null null null null null [M]1+ 999 null null 1924.667 1794.889 2041.111 1477.222 1474 1522.667 1920.22220865885 1491.29626464844 123.171237039247 27.2152580182064 SML 135 135 null null null null null null null [M]1+ 999 null null 1866 1459.111 1908 588 586.4445 753.3333 1744.37036132813 642.592590332031 247.932735803501 95.9074328117676 SML 136 136 MSP: L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP C6H13NO2 CC[C@H](C)[C@H](N)C(O)=O null L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP null 131.094628656 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 96.5 47119.22 35467.78 41925.89 24957.45 27331.55 23310.45 41504.296875 25199.8151041667 5837.15259652117 2021.48150829104 SML 137 137 null null null null null null null [M]1+ 999 null null 6279.222 4357.111 6304.444 2753.556 1897.556 2144.222 5646.92594401042 2265.11112467448 1117.08341092015 440.618493865325 SML 138 138 null null null null null null null [M]1+ 999 null null 873568.8 789072.1 565678.7 658837.1 562628.8 310466.7 742773.1875 510644.177083333 159081.005644248 179909.123560396 SML 139 139 MSP: L-(-)-Proline; GC-EI-TOF; MS; 2 TMS; BP C5H9NO2 OC(=O)C([H])(C1)NCC1 null L-(-)-Proline; GC-EI-TOF; MS; 2 TMS; BP null 115.063328528 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.2 11456.89 9394.111 10311 14329.56 10870.56 8873.444 10387.3333333333 11357.8518880208 1033.50504391871 2760.50374273185 SML 140 140 null null null null null null null [M]1+ 999 null null 1434.556 1139.556 1340.444 234.3333 193.6667 1358 1304.85184733073 595.333333333333 150.686347925444 660.801617409443 SML 141 141 MSP: Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP C6H5NO2 OC(=O)c(c1)cncc1 null Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP null 123.0320284 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 71.5 130 129.7778 130.6667 2955.222 2393.222 2946.111 130.148147583008 2764.85180664063 0.46259800976568 321.87294732143 SML 142 142 MSP: Succinic acid; GC-EI-TOF; MS; 2 TMS; BP C4H6O4 OC(=O)CCC(O)=O null Succinic acid; GC-EI-TOF; MS; 2 TMS; BP null 118.026608672 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 84.1 1474437 1231644 124863.2 1518085 1461522 1238295 943648.197916667 1405967.25 719405.098863163 147937.127471225 SML 143 143 MSP: Glycine; GC-EI-TOF; MS; 3 TMS; BP C2H5NO2 NCC(O)=O null Glycine; GC-EI-TOF; MS; 3 TMS; BP null 75.0320284 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92.6 289172.3 232538.9 265559.4 102669.2 93091.55 171706.7 262423.557291667 122489.1484375 28446.657303208 42891.7984259715 SML 144 144 MSP: R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP C3H9NO NCC(C)O null R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP null 75.068413908 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74.6 1066516 997564.9 1064542 1175663 1124867 910260.4 1042874.29166667 1070263.4375 39251.510857134 140875.05664774 SML 145 145 null null null null null null null [M]1+ 999 null null 601729.4 509288 594771.7 709976.3 690244.9 491296.8 568596.375 630505.96875 51480.2397053578 120961.688989346 SML 146 146 MSP: R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP C3H9NO NCC(C)O null R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP null 75.068413908 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.1 10475.44 9141.777 10171.56 237.3333 9506.333 8287.556 9929.59244791667 6010.40733337402 698.982517655728 5036.63003951194 SML 147 147 MSP: Succinic acid; GC-EI-TOF; MS; 2 TMS; BP C4H6O4 OC(=O)CCC(O)=O null Succinic acid; GC-EI-TOF; MS; 2 TMS; BP null 118.026608672 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.2 1474345 1231644 1437896 1518085 1461570 1238295 1381294.95833333 1405983.25 130876.297392825 147946.142499348 SML 148 148 MSP: Succinic acid; GC-EI-TOF; MS; 2 TMS; BP C4H6O4 OC(=O)CCC(O)=O null Succinic acid; GC-EI-TOF; MS; 2 TMS; BP null 118.026608672 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.4 20865.45 117 23909 6249.889 4373.222 7733.222 14963.8151041667 6118.77766927083 12947.4609610122 1683.83270286953 SML 149 149 null null null null null null null [M]1+ 999 null null 4100.111 3055.889 4143.444 1959.556 2250.778 407.7778 3766.48152669271 1539.37038167318 615.772548229599 990.746679509011 SML 150 150 null null null null null null null [M]1+ 999 null null 2544.778 1032.111 2813.333 163.1111 88.22222 183 2130.07405598958 144.777778625488 960.298140846496 49.9778974504227 SML 151 151 null null null null null null null [M]1+ 999 null null 1032.444 893.2222 398.3333 2554 153.8889 153.8889 774.666676839193 953.925923665365 333.26534562648 1385.70479804272 SML 152 152 null null null null null null null [M]1+ 999 null null 4693.667 4305.444 4845.889 10169.56 10529.56 9382.556 4614.99983723958 10027.2223307292 278.677866711845 586.597249681017 SML 153 153 null null null null null null null [M]1+ 999 null null 21531.89 16112.33 22634.67 10377 10276.11 10442.89 20092.9625651042 10365.3333333333 3491.14425679606 83.9985352872879 SML 154 154 null null null null null null null [M]1+ 999 null null 408.4445 356.6667 422.8889 6185.778 6096.444 6481.444 396 6254.55550130208 34.8208889158879 201.504406509501 SML 155 155 MSP: R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP C3H9NO NCC(C)O null R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP null 75.068413908 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74.7 59282.67 39004.11 53358.89 11791.33 13753 13601.78 50548.5559895833 13048.7034505208 10427.2944828611 1091.5367128907 SML 156 156 null null null null null null null [M]1+ 999 null null 3097.667 2762.222 3110.444 169 308.2222 877.8889 2990.11108398438 451.70371500651 197.460971384621 375.594297655846 SML 157 157 null null null null null null null [M]1+ 999 null null 2375.667 1918.444 434.3333 270.1111 215.2222 315.6667 1576.14818318685 267 1014.92310137957 50.2944333753094 SML 158 158 null null null null null null null [M]1+ 999 null null 2060.222 1575.444 1765 489.6667 853.5555 516.5555 1800.22220865885 619.925913492839 244.300654943552 202.775381951039 SML 159 159 null null null null null null null [M]1+ 999 null null 8970.444 7212.556 9321.889 6909.889 1370.222 2947.222 8501.62955729167 3742.4443359375 1130.11588209767 2854.16537116316 SML 160 160 null null null null null null null [M]1+ 999 null null 2082 1962.444 2382.333 98 125.7778 1816.889 2142.25923665365 680.222231547038 216.333149382549 984.480200375787 SML 161 161 null null null null null null null [M]1+ 999 null null 1281.333 1028.333 1445.222 522.2222 666.5555 786.5555 1251.62963867188 658.44443766276 210.025714020143 132.35319262837 SML 162 162 null null null null null null null [M]1+ 999 null null 492344 276957.4 699767.3 101362.3 126161.1 164130.2 489689.583333333 130551.221354167 211417.435528055 31613.3925826247 SML 163 163 null null null null null null null [M]1+ 999 null null 23335.78 12705 24945.55 2521.111 2465.778 13896.11 20328.77734375 6294.33341471354 6651.26540700486 6583.39092154003 SML 164 164 null null null null null null null [M]1+ 999 null null 314.6667 282 400.3333 20213.33 19961.11 21966.67 332.333333333333 20713.7037760417 61.1128353885195 1092.40095544068 SML 165 165 null null null null null null null [M]1+ 999 null null 1162.111 111.4444 1191.889 1039.333 934 1351.111 821.814814249674 1108.14815266927 615.378930700101 216.90324897454 SML 166 166 MSP: Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP C4H4O4 OC(=O)C=CC(O)=O null Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP null 116.010958608 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 99.6 187343 142668.6 182420.2 152459.1 147989.6 153209 170810.59375 151219.223958333 24495.6911714248 2821.98845478655 SML 167 167 null null null null null null null [M]1+ 999 null null 24678.45 13145.11 24075.89 9263.111 3055.889 693.5555 20633.1484375 4337.5185953776 6491.82512394035 4426.20069237452 SML 168 168 MSP: L-Serine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO3 OC[C@H](N)C(O)=O null L-Serine; GC-EI-TOF; MS; 3 TMS; BP null 105.042593084 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 99.8 1513536 1521659 1626123 1833252 2127514 1781476 1553772.625 1914080.58333333 62788.7799910591 186642.908980346 SML 169 169 null null null null null null null [M]1+ 999 null null 227468.8 207870.7 224114.3 266538.6 308672 246602.4 219817.927083333 273937.666666667 10481.6873260817 31689.3941893379 SML 170 170 MSP: L-Serine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO3 OC[C@H](N)C(O)=O null L-Serine; GC-EI-TOF; MS; 3 TMS; BP null 105.042593084 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 99.3 1694960 1521659 1558075 40936 2128318 1782535 1591564.79166667 1317262.75 91375.2631029329 1118771.19804244 SML 171 171 null null null null null null null [M]1+ 999 null null 30698.89 5559.556 30344.33 5116.556 3458.778 17837.89 22200.9261067708 8804.40738932292 14412.9398429048 7867.01308609295 SML 172 172 MSP: L-Serine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO3 OC[C@H](N)C(O)=O null L-Serine; GC-EI-TOF; MS; 3 TMS; BP null 105.042593084 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.5 95695.11 53339.22 100247.1 42109.11 45440.55 46716.22 83093.8138020833 44755.2955729167 25868.5513063986 2378.77242231307 SML 173 173 null null null null null null null [M]1+ 999 null null 8758.223 5118 9296 4079.667 1056.222 1737.556 7724.07421875 2291.14815266927 2272.88764418476 1585.92334813135 SML 174 174 MSP: L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null 119.058243148 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.1 4306.778 2965.556 4761.889 442.6667 2143 34546 4011.40738932292 12377.2222188314 933.882135260367 19217.5392442135 SML 175 175 MSP: L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null 119.058243148 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74.1 14861.89 52555.78 13322.44 12160.89 11705.89 14388.56 26913.3701171875 12751.7776692708 22220.3118451454 1435.63153461314 SML 176 176 null null null null null null null [M]1+ 999 null null 1781.667 1381.222 1654.778 1297.667 1456.667 2959.222 1605.88887532552 1904.51847330729 204.64979490125 916.853403030931 SML 177 177 null null null null null null null [M]1+ 999 null null 5546.778 4817.667 5887.556 3016.667 3536.889 3640.444 5417.33333333333 3398 546.564371723338 334.278653270977 SML 178 178 null null null null null null null [M]1+ 999 null null 1922.778 119.1111 1827.778 7033.444 7735.667 10390.56 1289.88892618815 8386.55550130208 1015.03535074033 1770.67543117154 SML 179 179 MSP: L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null 119.058243148 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.4 543544.6 353621 527185.4 259985.3 252441.4 224084.7 474783.666666667 245503.8125 105248.273563155 18929.1378640348 SML 180 180 MSP: L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null 119.058243148 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.3 53985.67 37990.55 53023.11 25292.67 1454.333 24706 48333.1106770833 17150.9997965495 8969.83712560323 13596.8763632871 SML 181 181 null null null null null null null [M]1+ 999 null null 2589.778 234.1111 2508.778 749.1111 870.4445 484 1777.55559285482 701.185180664063 1337.27554876265 197.629701558341 SML 182 182 MSP: Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP C5H6O4 OC(=O)C=C(C)C(O)=O null Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP null 130.026608672 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 71.1 9662.223 7285.556 11062 971.3333 1110.667 2589 9336.5927734375 1556.99997965495 1909.16449554353 896.449370863304 SML 183 183 MSP: Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP C5H6O4 OC(=O)C=C(C)C(O)=O null Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP null 130.026608672 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.6 48094.22 1593.333 51402.22 17002.22 19814.11 19779.67 33696.5928955078 18865.3333333333 27851.3943982673 1613.59309188678 SML 184 184 MSP: Glutaric acid; GC-EI-TOF; MS; 2 TMS; BP C5H8O4 OC(=O)CCCC(O)=O null Glutaric acid; GC-EI-TOF; MS; 2 TMS; BP null 132.042258736 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.2 47967.33 39494.89 47140.33 16957.55 19814.11 19712 44867.5182291667 18827.888671875 4671.1698513103 1620.56119621072 SML 185 185 null null null null null null null [M]1+ 999 null null 18411 17967.67 17759.45 6363.667 463.6667 7492.333 18046.037109375 4773.22221883138 332.772292945918 3774.60913916491 SML 186 186 null null null null null null null [M]1+ 999 null null 1455.889 384.1111 1361.667 1035.667 986.3333 1084.333 1067.22221883138 1035.44443766276 593.464443440952 49.0004083295097 SML 187 187 MSP: Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP C4H11NO2 OCCNCCO null Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP null 105.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74.4 283183.8 5449 3254.667 53696.45 49052.22 38929.67 97295.815999349 47226.1119791667 160987.43893042 7550.85680129682 SML 188 188 null null null null null null null [M]1+ 999 null null 4550.111 3920 3403 750.7778 919.6667 1464.444 3957.70377604167 1044.96297200521 574.484360817617 372.967028452178 SML 189 189 MSP: beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO2 NCCC(O)=O null beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP null 89.047678464 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.1 50209.11 20491.55 48698.33 14507.89 14524.33 18423.11 39799.6653645833 15818.4443359375 16738.3680651511 2255.72276869065 SML 190 190 MSP: beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO2 NCCC(O)=O null beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP null 89.047678464 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 96.9 49892 29186.89 48237.45 14871.11 17355 18162.78 42438.7779947917 16796.2962239583 11506.2511607216 1715.48206683356 SML 191 191 MSP: Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP C4H11NO2 OCCNCCO null Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP null 105.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 91.8 225.6667 246.5556 278.4445 101.4444 2705.778 1322.333 250.222229003906 1376.51854960124 26.5792596172151 1303.01194375641 SML 192 192 null null null null null null null [M]1+ 999 null null 384.5555 420.5555 1072.111 1722.222 1816.222 1943.889 625.74072265625 1827.44441731771 386.986917872104 111.258666888278 SML 193 193 null null null null null null null [M]1+ 999 null null 87942.34 58257.11 82295.78 28169.45 31395.89 66295.66 76165.0755208333 41953.666015625 15763.639604164 21142.4250234774 SML 194 194 MSP: L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null 134.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77.5 4177.111 2917.111 4179.111 3888.222 4078.667 1054 3757.77791341146 3006.96297200521 728.039517179005 1693.9939675329 SML 195 195 null null null null null null null [M]1+ 999 null null 9987.889 5112.444 10658 9702.889 11918.56 13171.11 8586.11100260417 11597.5185546875 3026.88493031263 1756.25758860377 SML 196 196 null null null null null null null [M]1+ 999 null null 3778.556 14201.67 4423 1217.333 1425.444 2188.889 7467.74088541667 1610.55558268229 5840.64617436443 511.546321609902 SML 197 197 MSP: L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null 134.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.7 117567.6 71860 116799 29275.78 31277.45 28166.33 102075.518229167 29573.185546875 26170.2278452013 1576.73464903308 SML 198 198 null null null null null null null [M]1+ 999 null null 2426.222 1743.889 2021.778 877.8889 154 2281.111 2063.96297200521 1104.33333333333 343.117117331967 1081.48425624373 SML 199 199 MSP: L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null 134.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.5 430628.3 1978.556 426717.1 369049.8 278819.1 248938.6 286441.341430664 298935.822916667 246359.760968966 62531.4910161704 SML 200 200 MSP: L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null 134.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 91.6 430628.3 266950.8 426168.4 369049.8 278819.1 248938.6 374582.520833333 298935.822916667 93238.4910605087 62531.4910161704 SML 201 201 MSP: L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null 134.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.8 430945 267322.8 426717.1 5757.222 5428.889 248588.6 374994.96875 86591.5577799479 93270.8084157647 140293.617475716 SML 202 202 null null null null null null null [M]1+ 999 null null 2692.889 1985 2662.889 219.4444 245.5556 1802.667 2446.92594401042 755.888875325521 400.320725559439 906.630129666268 SML 203 203 null null null null null null null [M]1+ 999 null null 5903.333 955.5555 1317.778 1248.444 1258.222 1445.333 2725.5556233724 1317.33333333333 2757.98937690456 110.959040711072 SML 204 204 MSP: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 133.037507704 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.5 40912.89 24871.33 40288.55 8353.111 8321.223 8770.667 35357.5930989583 8481.6669921875 9086.7305178678 250.788699602849 SML 205 205 MSP: Niacinamide; GC-EI-TOF; MS; 1 TMS; BP C6H6N2O NC(=O)c(c1)cncc1 null Niacinamide; GC-EI-TOF; MS; 1 TMS; BP null 122.048012812 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.3 5678.333 568.6667 5681.444 2756.556 2664 3110.111 3976.14817301432 2843.55558268229 2950.96593972533 235.436858187745 SML 206 206 null null null null null null null [M]1+ 999 null null 1189.778 950.7778 1199.667 124.6667 47.11111 55.11111 1113.40740966797 75.629628499349 140.928161104627 42.6552827573066 SML 207 207 null null null null null null null [M]1+ 999 null null 31296.55 25673 34974 9515.333 7840.889 5978.889 30647.8515625 7778.3701171875 4684.3102009035 1769.05089315041 SML 208 208 null null null null null null null [M]1+ 999 null null 18643 13560.33 21631.33 4353.556 19879.11 32158.45 17944.8889973958 18797.0374348958 4080.53714845067 13933.9920705896 SML 209 209 null null null null null null null [M]1+ 999 null null 8067.111 6506.444 9158 3387.889 4332.444 7508.444 7910.5185546875 5076.25919596354 1332.69570136064 2158.63143024893 SML 210 210 null null null null null null null [M]1+ 999 null null 170725.6 98066.78 179708.9 80900.78 106362.7 184723 149500.411458333 123995.481770833 44768.7255051564 54110.5393781535 SML 211 211 MSP: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 133.037507704 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.4 1666386 71406.11 1546182 1654860 1651991 1270100 1094657.86979167 1525650.41666667 888197.84077193 221317.693932851 SML 212 212 MSP: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 133.037507704 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 87.5 308541.7 217165.8 306998.7 145639.9 147950.1 134314.9 277568.697916667 142634.963541667 52316.1492144654 7297.39595144737 SML 213 213 MSP: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 133.037507704 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82.5 1652597 1411828 1546182 1655137 1651829 1268084 1536868.58333333 1525016.5 120654.239696626 222516.327156676 SML 214 214 null null null null null null null [M]1+ 999 null null 378506.9 275442.2 384265.2 307076.9 305349.4 295991.4 346071.4375 302805.916666667 61234.4228078644 5964.38218207067 SML 215 215 null null null null null null null [M]1+ 999 null null 30861 21573.22 31165.11 23504.22 23069 23387 27866.4446614583 23320.07421875 5452.21086625438 225.197658236645 SML 216 216 MSP: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 133.037507704 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 84.6 237169.7 1003.667 150525.3 4968.556 178435.7 2441 129566.222229004 61948.4091796875 119469.906635868 100888.844339173 SML 217 217 MSP: L-Methionine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2S N[C@@H](CCSC)C(O)=O null L-Methionine; GC-EI-TOF; MS; 2 TMS; BP null 149.051049592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74 5692.111 3422.444 5770 2610.778 2519.667 2787.778 4961.5185546875 2639.40747070313 1333.44619292167 136.329125636016 SML 218 218 null null null null null null null [M]1+ 999 null null 4089.444 2834.222 3584.333 1654.111 13178.67 1531.111 3502.66658528646 5454.62972005208 631.583530559003 6689.49520412436 SML 219 219 null null null null null null null [M]1+ 999 null null 4075.222 3327.556 4100.333 2072.778 2286.667 1964.333 3834.37044270833 2107.92598470052 439.094021355813 164.015991535521 SML 220 220 null null null null null null null [M]1+ 999 null null 22469.55 9560.333 23071.33 25235.22 26746.45 13460.78 18367.0738932292 21814.1484375 7632.79426866 7273.5861135766 SML 221 221 MSP: L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP C5H7NO3 O=C(C1)NC(C1)C(O)=O null L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP null 129.042593084 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.1 1646943 1531764 1567609 1946935 2186650 1871415 1582105.41666667 2001666.41666667 58941.9680854521 164590.016221004 SML 222 222 MSP: L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP C5H7NO3 O=C(C1)NC(C1)C(O)=O null L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP null 129.042593084 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.9 1612211 1532135 1567609 1946935 2186650 1871415 1570651.33333333 2001666.41666667 40124.6665193177 164590.016221004 SML 223 223 null null null null null null null [M]1+ 999 null null 274363.8 222083.2 285521.4 287505.1 308468.7 279796.7 260656.145833333 291923.479166667 33867.777474768 14837.8666309067 SML 224 224 MSP: L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP C5H7NO3 O=C(C1)NC(C1)C(O)=O null L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP null 129.042593084 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.3 1298.667 993.6667 1278.667 147.6667 114.4444 641.6667 1190.33331298828 301.259267171224 170.611609598391 295.269093771841 SML 225 225 null null null null null null null [M]1+ 999 null null 14351.22 10142.89 12759.89 5272 4637.222 14162.33 12418 8023.85172526042 2124.89638076277 5325.54692648476 SML 226 226 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.7 257938.6 239274 254929.3 6814.444 8738.777 9604.111 250713.963541667 8385.77766927083 10020.9005212564 1427.94154623427 SML 227 227 null null null null null null null [M]1+ 999 null null 2506.444 1920.333 651.3333 1531.667 1473.667 1828.333 1692.70367431641 1611.22220865885 948.27247508744 190.247059358287 SML 228 228 null null null null null null null [M]1+ 999 null null 14363.44 10120.11 13151.78 9659.333 8168.222 10177.89 12545.1110026042 9335.14794921875 2185.7497091175 1043.31770252031 SML 229 229 null null null null null null null [M]1+ 999 null null 4121.556 2793.667 3971.667 1836 2017.111 3648.111 3628.96305338542 2500.40738932292 727.259657942229 998.057179845008 SML 230 230 MSP: GABA; GC-EI-TOF; MS; 3 TMS; BP C4H9NO2 NCCCC(O)=O null GABA; GC-EI-TOF; MS; 3 TMS; BP null 103.063328528 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.3 2882.111 1768.222 2863.333 580.4445 1540.778 582.3333 2504.55550130208 901.185201009115 637.752487315637 553.90427168117 SML 231 231 null null null null null null null [M]1+ 999 null null 3663.444 2509.889 3847.556 213.8889 204.8889 2697.111 3340.29630533854 1038.62961832682 725.021771719694 1436.29413037414 SML 232 232 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77.6 6327.111 3942 6642.111 3243.111 3242.111 3927 5637.07421875 3470.74072265625 1476.40228437347 395.13244124177 SML 233 233 null null null null null null null [M]1+ 999 null null 12209.22 6984.889 12991.56 1850.444 2833.556 5958.556 10728.5556640625 3547.5185953776 3265.62293369487 2145.09946641107 SML 234 234 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77 1073495 536391.4 39318.45 260911.4 273820.3 236608.1 549734.794270833 257113.296875 517217.132256547 18894.6288915776 SML 235 235 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.6 1073495 536391.4 1001666 264854.4 268993.2 242375.9 870517.3125 258741.182291667 291581.735730222 14323.0393443619 SML 236 236 null null null null null null null [M]1+ 999 null null 4659.667 294.4445 350.7778 3458.222 3720.111 7391.333 1768.29624430339 4856.55558268229 2504.15851018361 2199.08407156749 SML 237 237 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.8 1073495 530654.3 992239.6 259094.2 273820.3 236608.1 865462.791666667 256507.557291667 292785.125148896 18740.4831826718 SML 238 238 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.6 1063351 536391.4 1002184 264854.4 273820.3 242375.9 867308.895833333 260350.223958333 288210.207391402 16198.9000492095 SML 239 239 null null null null null null null [M]1+ 999 null null 1647.222 1272.333 1811 101.8889 117 123.8889 1576.85184733073 114.259256998698 276.142028683188 11.2531664054785 SML 240 240 null null null null null null null [M]1+ 999 null null 755.3333 527.7778 595.4445 2523.889 2398.222 2568.889 626.185180664063 2497 116.85086732631 88.4536323482274 SML 241 241 null null null null null null null [M]1+ 999 null null 3850.333 3076.667 3842.444 788.4445 822.3333 1283.222 3589.81477864583 964.666646321615 444.416735429335 276.397049372602 SML 242 242 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78 33854.89 519566.7 15176.44 23360.22 27245.78 36877.33 189532.663736979 29161.1106770833 285970.362536936 6959.12622369084 SML 243 243 MSP: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.3 33719.55 19607.22 31882.67 25108.45 27245.78 36877.33 28403.1477864583 29743.8515625 7672.66343393144 6269.52587932135 SML 244 244 MSP: Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; 1 MEOX; BP C9H8O3 OC(=O)C(=O)Cc(c1)cccc1 null Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; 1 MEOX; BP null 164.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.1 100423.8 5671.778 32440.11 33661.11 43692 68361.34 46178.5568033854 48571.4817708333 48847.1514111848 17857.3076816224 SML 245 245 MSP: 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null 146.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.7 100423.8 46428.45 112905 32764 42665.89 72078 86585.7421875 49169.296875 35332.7266794045 20447.9428950544 SML 246 246 null null null null null null null [M]1+ 999 null null 3379.889 2080.111 7097.222 3766.667 4765.222 5214.889 4185.74072265625 4582.25919596354 2603.82387229997 741.244407741362 SML 247 247 MSP: 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null 146.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.4 2668.778 168.1111 192.5556 1413.889 177.2222 1970.667 1009.81483459473 1187.2592569987 1436.75608676038 917.949591762941 SML 248 248 MSP: 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null 146.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 71.2 109493.6 61849.55 107592.9 56105.55 61177.33 68361.34 92978.6666666667 61881.4075520833 26975.3469009806 6158.15193594965 SML 249 249 MSP: 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null 146.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.3 105135.6 46428.45 22276.45 56105.55 59581.22 27738.78 57946.8151041667 47808.5182291667 42613.5264158898 17467.5682727469 SML 250 250 null null null null null null null [M]1+ 999 null null 2915.111 2607.222 2744 2533.333 2905.556 2636.333 2755.44441731771 2691.74072265625 154.263175019593 192.197481451809 SML 251 251 null null null null null null null [M]1+ 999 null null 1696.778 1273.333 1724.667 208.6667 342.1111 283.2222 1564.92594401042 278.000005086263 252.911281600168 66.8753208749973 SML 252 252 null null null null null null null [M]1+ 999 null null 1900.556 2467.889 3152.556 1544.444 1407.556 1650.667 2507.0000406901 1534.22220865885 626.915733149996 121.877481822233 SML 253 253 null null null null null null null [M]1+ 999 null null 5208.222 3324.333 5086.222 739.5555 3640.333 1644.556 4539.59252929688 2008.14811197917 1054.21171183854 1484.1756965952 SML 254 254 MSP: 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null 146.021523292 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 79.6 28599.22 61849.55 30637.78 12535.33 12762.89 15870.56 40362.1848958333 13722.92578125 18636.5024005674 1863.37891482749 SML 255 255 null null null null null null null [M]1+ 999 null null 6216.111 2381.444 7414.778 1718.444 1872.556 3866.222 5337.44449869792 2485.74072265625 2629.19247461581 1198.01265527154 SML 256 256 null null null null null null null [M]1+ 999 null null 8786 5872.222 8987 4652.333 4180.778 5962.444 7881.74072265625 4931.85188802083 1743.19358254469 923.136924488728 SML 257 257 null null null null null null null [M]1+ 999 null null 2284.222 2171.778 2148 179.2222 92 206.7778 2201.33333333333 159.333333333333 72.7617035564704 59.9179464514108 SML 258 258 null null null null null null null [M]1+ 999 null null 4615.556 745.7778 4322.444 1481.444 1864.222 3105 3227.92592366536 2150.22220865885 2154.59350029615 848.722667860027 SML 259 259 null null null null null null null [M]1+ 999 null null 246970.9 103856 242767.3 30034.89 50412 123417.2 197864.739583333 67954.7024739583 81441.0819117605 49100.6588578233 SML 260 260 null null null null null null null [M]1+ 999 null null 3914.111 3346.556 3988.222 4790.444 3826.111 3892 3749.62963867188 4169.51847330729 351.033595184113 538.745795784737 SML 261 261 null null null null null null null [M]1+ 999 null null 48293.89 35887.11 39464.67 17072 20006.45 38854.11 41215.22265625 25310.8515625 6385.95228073183 11820.2206601609 SML 262 262 MSP: L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)CC[C@H](N)C(O)=O null L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.5 803321.3 452110.2 734518.7 507164.9 517591.1 487618.7 663316.739583333 504124.885416667 186117.157010346 15215.7278249354 SML 263 263 null null null null null null null [M]1+ 999 null null 6176.667 4375.222 5568.667 4164.444 4254.556 4467.889 5373.51839192708 4295.62955729167 916.440130656171 155.836179309839 SML 264 264 MSP: L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)CC[C@H](N)C(O)=O null L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP null 147.053157768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83 91706.78 66711.45 82395.34 317.3333 57741.11 60780.45 80271.1875 39612.962677002 12632.3279563001 34064.9270404603 SML 265 265 null null null null null null null [M]1+ 999 null null 1458.111 1264 1470.556 143.1111 186.2222 1044.444 1397.55554199219 457.925933837891 115.829738113307 508.397114905511 SML 266 266 null null null null null null null [M]1+ 999 null null 3837.111 2619.556 3558.444 1830.889 1270.333 2127.222 3338.37036132813 1742.81481933594 637.914348381159 435.180866050795 SML 267 267 null null null null null null null [M]1+ 999 null null 358221 173580.7 385685.4 220264.1 240012.1 276010.1 305829.036458333 245428.78125 115350.75328329 28264.9927501627 SML 268 268 null null null null null null null [M]1+ 999 null null 16416.11 10609.78 17456.89 4104.667 4796 155.1111 14827.5924479167 3018.5925394694 3689.61753566927 2503.82305765713 SML 269 269 null null null null null null null [M]1+ 999 null null 14607.22 10672.44 14332 9001.333 10146 14834.22 13203.8889973958 11327.1852213542 2196.61010039282 3090.63898054617 SML 270 270 null null null null null null null [M]1+ 999 null null 2001.222 1485.889 1975.778 1392.333 1368.111 1898.444 1820.96297200521 1552.96297200521 290.461392969544 299.440766616054 SML 271 271 null null null null null null null [M]1+ 999 null null 1579.667 269.1111 2159.333 1272 1586.333 288.1111 1336.03699747721 1048.81482950846 968.375691113561 677.276881360031 SML 272 272 MSP: L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP C9H11NO2 OC(=O)C([H])(N)Cc(c1)cccc1 null L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP null 165.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.3 75528.45 41788.67 80270.34 35573.22 39764.45 64667.33 65862.4830729167 46668.3333333333 20982.9171453129 15727.8273272016 SML 273 273 MSP: L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP C9H11NO2 OC(=O)C([H])(N)Cc(c1)cccc1 null L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP null 165.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.1 46477.22 40556.22 43557.55 12975.22 15148.56 15422.89 43530.3333333333 14515.5556640625 2960.59385961533 1341.00111148775 SML 274 274 MSP: L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP C9H11NO2 OC(=O)C([H])(N)Cc(c1)cccc1 null L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP null 165.078978592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.7 9693.333 3149.556 5318.889 2408.778 3098.444 3094.889 6053.92578125 2867.37036132813 3333.23643704774 397.156758972933 SML 275 275 MSP: D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP C5H11NO2S OC(=O)[C@H](N)C(C)(C)S null D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP null 149.051049592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74.3 192306.4 95501.11 217243.6 107082 136193.2 129382.6 168350.369791667 124219.2578125 64309.6113209985 15226.9658908834 SML 276 276 null null null null null null null [M]1+ 999 null null 10333.44 6552.778 11554.67 2863.111 3513.667 3566.889 9480.29638671875 3314.55558268229 2607.79981211447 391.86700721582 SML 277 277 null null null null null null null [M]1+ 999 null null 12322.22 7287.889 12476.33 5648.778 6352.778 6811.778 10695.4814453125 6271.11116536458 2952.06772996527 585.785227991739 SML 278 278 MSP: D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP C5H10O5 OC[C@@H](O1)[C@@H](O)[C@@H](O)C(O)1 null D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP null 150.05282342 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.6 4253.667 2735 4500.667 2054.556 1959.333 2952.222 3829.77766927083 2322.0370686849 956.114982023898 547.82913910235 SML 279 279 null null null null null null null [M]1+ 999 null null 6166.333 3708.556 5609.111 3215.333 3967.333 5533.889 5161.33349609375 4238.85172526042 1288.62201907697 1182.88482948367 SML 280 280 MSP: beta-Ketoadipic acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C6H8O5 OC(=O)CCC(=O)CC(O)=O null beta-Ketoadipic acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null 160.037173356 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.6 38105.55 23110 38257.89 15543.78 16622.67 26797.67 33157.8151041667 19654.703125 8701.99648558326 6209.46369135125 SML 281 281 null null null null null null null [M]1+ 999 null null 5172 3598.556 5789.667 313.6667 388 5943 4853.40738932292 2214.88888549805 1129.76440765486 3228.85284939465 SML 282 282 MSP: L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP C4H8N2O3 NC(=O)C[C@@H](N)C(O)=O null L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP null 132.053492116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 99.5 367361.9 231641 333674.1 184668.3 232345.7 312585 310892.333333333 243199.666666667 70670.3367853087 64645.3837338541 SML 283 283 MSP: L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP C4H8N2O3 NC(=O)C[C@@H](N)C(O)=O null L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP null 132.053492116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.7 367361.9 231641 333674.1 184668.3 232345.7 312585 310892.333333333 243199.666666667 70670.3367853087 64645.3837338541 SML 284 284 null null null null null null null [M]1+ 999 null null 2123 1282.778 1965.444 88.66666 104.4444 102.6667 1790.40743001302 98.5925903320313 446.622652541789 8.64194032221312 SML 285 285 MSP: D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP C5H10O5 OC[C@@H](O1)[C@@H](O)[C@@H](O)C(O)1 null D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP null 150.05282342 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 87.7 15166.11 9712.444 15500.11 5912.889 6797.889 8482.667 13459.5556640625 7064.4814453125 3249.38786220144 1305.46694099232 SML 286 286 null null null null null null null [M]1+ 999 null null 2948.111 1855.111 2707.778 181.8889 259.6667 1845.556 2503.66666666667 762.370361328125 574.376423497576 938.871635061449 SML 287 287 MSP: 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP C9H8O3 OC(=O)C=Cc(c1)c(O)ccc1 null 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP null 164.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.9 62409.11 32276 59778 13412.78 14121.67 26517 51487.703125 18017.1481119792 16689.7524504755 7369.61618553734 SML 288 288 null null null null null null null [M]1+ 999 null null 4685.222 2867.778 4883 678.1111 384.5555 4114.333 4145.33333333333 1725.66670735677 1110.80604152622 2073.84678430444 SML 289 289 null null null null null null null [M]1+ 999 null null 2083.889 1136.556 1859.111 714.4445 830.5555 980.3333 1693.18518066406 841.777770996094 494.983519351053 133.299192115212 SML 290 290 null null null null null null null [M]1+ 999 null null 11512.78 7642.778 11292 2726.333 142.6667 211.4444 10149.1850585938 1026.81478881836 2173.41748127272 1472.22785272789 SML 291 291 MSP: 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP C9H8O3 OC(=O)C=Cc(c1)c(O)ccc1 null 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP null 164.047344116 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76 62409.11 32276 59778 13412.78 20733 34130.33 51487.703125 22758.703125 16689.7524504755 10506.2777861793 SML 292 292 null null null null null null null [M]1+ 999 null null 5017.222 3442.667 5538.778 2074.556 2070 2720.111 4666.22224934896 2288.22224934896 1091.24750916273 374.033638368017 SML 293 293 null null null null null null null [M]1+ 999 null null 4154.222 2477.222 4490.667 2823.889 33886.33 4206.667 3707.37027994792 13638.962483724 1078.53928108833 17548.3617087168 SML 294 294 null null null null null null null [M]1+ 999 null null 1952.667 455.6667 2350.333 1976.333 1913.667 2445.778 1586.22217814128 2111.92594401042 999.075335997749 290.81711208077 SML 295 295 null null null null null null null [M]1+ 999 null null 93.77778 149.7778 97 58522.22 59623.78 78231.78 113.518516540527 65459.2604166667 31.4427388740505 11075.0314677133 SML 296 296 null null null null null null null [M]1+ 999 null null 9778 6650.222 11049.67 3530.444 3884.111 5557 9159.29638671875 4323.85180664063 2264.03937932885 1082.47904933889 SML 297 297 null null null null null null null [M]1+ 999 null null 1200.889 792 1482.111 197.6667 138.1111 1576.222 1158.33333333333 637.333318074544 347.018097903545 813.646680348182 SML 298 298 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.6 55560.67 32347 62736.67 21759.89 21901.22 33739.33 50214.7786458333 25800.1477864583 15884.4854906406 6875.89839063566 SML 299 299 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.8 1465.333 1186.667 1339.444 243.4444 392.6667 353.1111 1330.4814860026 329.740737915039 139.549418727309 77.3074908731941 SML 300 300 null null null null null null null [M]1+ 999 null null 4879 2482.667 5427.444 2520.444 2570.778 3032 4263.03702799479 2707.74072265625 1566.04168134084 281.942235954234 SML 301 301 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77.6 2533.778 579.5555 2684.778 840.8889 1271.889 906 1932.70373535156 1006.25927734375 1174.29032819563 232.334224814422 SML 302 302 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 96.2 50651.55 27147.33 51291.55 21477 18913.33 31314.67 43030.1477864583 23901.6666666667 13758.6420370521 6546.56515820779 SML 303 303 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.9 4246.111 2596.111 4610.111 1522.667 1338.889 2172.111 3817.44458007813 1677.88887532552 1073.25003215021 437.761642127709 SML 304 304 MSP: N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP C6H14N2O NCCCCNC(C)=O null N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP null 130.110613068 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.8 198936.1 27147.33 48091.78 37809.45 43071.78 58648.45 91391.740234375 46509.8893229167 93723.0544065855 10836.5788298691 SML 305 305 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.8 15195.56 10711.44 15335.89 3735.667 4685.889 6939.222 13747.6295572917 5120.25919596354 2630.34957031333 1645.35714854721 SML 306 306 null null null null null null null [M]1+ 999 null null 2741.889 166.7778 2520 969.2222 1159.333 1611 1809.55556233724 1246.51853434245 1427.00659653535 329.652265229692 SML 307 307 null null null null null null null [M]1+ 999 null null 2017.778 1670.889 1885.111 787.2222 969.8889 1424.333 1857.92594401042 1060.48150634766 175.035007613268 328.074558361853 SML 308 308 null null null null null null null [M]1+ 999 null null 2310.444 2207.778 2006.889 211.4444 1238.889 1632.667 2175.03702799479 1027.6666615804 154.403508469535 733.777387291974 SML 309 309 MSP: rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null 172.013674638 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.8 46535.33 27597.78 48811.78 6100.778 7424.222 9405.667 40981.62890625 7643.5556640625 11646.5086099001 1663.32602850767 SML 310 310 MSP: N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP C6H14N2O NCCCCNC(C)=O null N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP null 130.110613068 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.3 46535.33 27597.78 48811.78 52326.33 57163.11 75831.66 40981.62890625 61773.7018229167 11646.5086099001 12412.4264555894 SML 311 311 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.4 75616.78 42489.55 86178 52123.67 57216.33 75830.45 68094.7786458333 61723.4817708333 22794.8559073894 12479.5281195967 SML 312 312 null null null null null null null [M]1+ 999 null null 671 182.3333 372.1111 1302 1466.444 1888.889 408.481480916341 1552.44445800781 246.35519415137 302.748492870731 SML 313 313 MSP: Putrescine; GC-EI-TOF; MS; 4 TMS; BP C4H12N2 NCCCCN null Putrescine; GC-EI-TOF; MS; 4 TMS; BP null 88.100048384 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.3 1312229 806713.4 1321755 1052503 1104448 1052581 1146898.89583333 1069843.75 294647.75055286 29967.7514578171 SML 314 314 MSP: Putrescine; GC-EI-TOF; MS; 4 TMS; BP C4H12N2 NCCCCN null Putrescine; GC-EI-TOF; MS; 4 TMS; BP null 88.100048384 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92.8 1024935 702320.1 1024087 798274.9 846914.8 947553.3 917114.1875 864247.625 186017.597717122 76133.6307257468 SML 315 315 MSP: 6-Aminohexanoic acid; GC-EI-TOF; MS; 3 TMS; BP C6H13NO2 NCCCCCC(O)=O null 6-Aminohexanoic acid; GC-EI-TOF; MS; 3 TMS; BP null 131.094628656 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 91.8 12649.89 6714.667 12533.11 8025.111 8602.556 8450.444 10632.5555013021 8359.37044270833 3393.4937577576 299.301404603308 SML 316 316 null null null null null null null [M]1+ 999 null null 25588.22 17144.11 25576 18843.33 20032.89 22222.22 22769.4446614583 20366.1484375 4871.68540462793 1713.91911062618 SML 317 317 MSP: rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null 172.013674638 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.9 1307567 806713.4 1321755 1052503 1104448 1053313 1145344.89583333 1070087.95833333 293349.23732513 29758.9911125438 SML 318 318 MSP: rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null 172.013674638 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.3 48117.55 26757.78 48960.45 12730.11 14053.78 16213.11 41278.5924479167 14332.3333333333 12582.4548327611 1758.12892857707 SML 319 319 null null null null null null null [M]1+ 999 null null 6436.889 3830.889 6542.667 1064.222 1198 1709.556 5603.48136393229 1323.92590332031 1536.02090716426 340.597696340413 SML 320 320 MSP: Putrescine; GC-EI-TOF; MS; 4 TMS; BP C4H12N2 NCCCCN null Putrescine; GC-EI-TOF; MS; 4 TMS; BP null 88.100048384 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82.7 6354.333 6555.111 8370.223 5821 5047 12590.89 7093.22249348958 7819.62955729167 1110.46161402652 4150.11495670553 SML 321 321 MSP: N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP C6H14N2O NCCCCNC(C)=O null N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP null 130.110613068 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 88.9 11956.11 10878.33 12458 8344.111 9973.556 9729.223 11764.1481119792 9348.96321614583 807.139615442375 878.760571669525 SML 322 322 MSP: rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null 172.013674638 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.9 19524.33 17278.67 20275.33 13666.89 16591.33 16042.33 19026.111328125 15433.5185546875 1559.22227092024 1554.37652298316 SML 323 323 MSP: rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null 172.013674638 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 84.9 42468 25848.55 2392.667 1744.333 1198.667 34101.22 23569.7404785156 12348.07421875 20134.6176885253 18840.7547157197 SML 324 324 null null null null null null null [M]1+ 999 null null 3651 2587.667 3570.667 2506.556 2859.889 3572.667 3269.77783203125 2979.70377604167 592.08952533641 543.060688469419 SML 325 325 MSP: Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null 152.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 84.8 131496.2 73789 126212.1 77009.11 86904 123853.7 110499.109375 95922.2578125 31901.481951707 24690.0750595676 SML 326 326 null null null null null null null [M]1+ 999 null null 5851.556 3558.889 5942 3863.556 3542.889 5766.444 5117.48152669271 4390.96297200521 1350.53812942053 1201.94364581686 SML 327 327 MSP: L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP C5H10N2O3 NC(=O)CC[C@H](N)C(O)=O null L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP null 146.06914218 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.7 373527.9 254133.4 317016.3 101019.7 117262.9 181585.9 314892.552083333 133289.481770833 59725.5455794914 42607.1347716177 SML 328 328 MSP: L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP C5H10N2O3 NC(=O)CC[C@H](N)C(O)=O null L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP null 146.06914218 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 87.7 6185.667 3804.667 5896.889 1858.889 1991.222 3223.444 5295.74064127604 2357.85180664063 1299.35529220085 752.539595286549 SML 329 329 MSP: 5-Aminolevulinic acid; GC-EI-TOF; MS; 3 TMS; 1 MEOX; BP C5H9NO3 NCC(=O)CCC(O)=O null 5-Aminolevulinic acid; GC-EI-TOF; MS; 3 TMS; 1 MEOX; BP null 131.058243148 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77.7 84526.11 53828.22 85261.22 30859.33 38257.11 42442 74538.5169270833 37186.1477864583 17939.406708046 5865.1306081346 SML 330 330 null null null null null null null [M]1+ 999 null null 6007.222 5534.667 6681.889 4401.667 5298.556 6003.111 6074.59244791667 5234.44449869792 576.570673582107 802.645041346148 SML 331 331 null null null null null null null [M]1+ 999 null null 2891.222 3475.444 4031.889 600 608.6667 909.7778 3466.18513997396 706.148152669271 570.389741367582 176.401655210164 SML 332 332 null null null null null null null [M]1+ 999 null null 2647.111 2476.667 2705.667 183.8889 161.2222 130.8889 2609.81486002604 158.666666666667 118.968509451714 26.5922577857661 SML 333 333 MSP: (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP C7H10O5 OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 null (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP null 174.05282342 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.1 7971.889 259.7778 8086.556 4016.778 4567.778 5336.444 5439.40736897786 4640.33333333333 4486.05720081576 662.818335564077 SML 334 334 MSP: (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP C7H10O5 OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 null (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP null 174.05282342 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 90.5 36489.33 21878.45 38167.45 18793.45 19831.89 23256.67 32178.4075520833 20627.3333333333 8959.40470393032 2335.51577136247 SML 335 335 null null null null null null null [M]1+ 999 null null 1377 1117.222 2038.778 124.3333 98.55556 128.4444 1511 117.111111958822 475.166508175207 16.2005172082953 SML 336 336 null null null null null null null [M]1+ 999 null null 1893.889 1222.556 1685 1708.778 1886 1895.667 1600.4814860026 1830.14815266927 343.55444863321 105.220848520028 SML 337 337 MSP: Citric acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O7 OC(=O)CC(O)(CC(O)=O)C(O)=O null Citric acid; GC-EI-TOF; MS; 4 TMS; BP null 192.027002596 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 96 80819.11 44144.33 88421 29662.45 24690.22 25562.67 71128.1471354167 26638.4446614583 23675.7659527734 2654.94337170394 SML 338 338 MSP: L-Ornithine; GC-EI-TOF; MS; 2 TMS; BP C5H12N2O2 NCCC[C@H](N)C(O)=O null L-Ornithine; GC-EI-TOF; MS; 2 TMS; BP null 132.089877624 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.9 251084.8 134218.9 271019.2 46191.67 63838 117779.9 218774.296875 75936.51953125 73902.3544563179 37296.099486491 SML 339 339 MSP: L-(+)-Arginine; GC-EI-TOF; MS; 3 TMS; BP C6H14N4O2 NC(=N)NCCC[C@H](N)C(O)=O null L-(+)-Arginine; GC-EI-TOF; MS; 3 TMS; BP null 174.111675688 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 95.4 94163.89 50261.11 86854.89 24668.67 23744.89 57863.89 77093.296875 35425.8151041667 23522.9693018625 19437.4320823038 SML 340 340 MSP: Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP C17H27N3O17P2 OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 null Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP null 607.081569664 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.3 94163.89 50261.11 86854.89 16028.22 17986.89 57863.89 77093.296875 30626.333984375 23522.9693018625 23608.7369834481 SML 341 341 MSP: Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP C17H27N3O17P2 OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 null Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP null 607.081569664 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.4 46847.78 25078.55 44481.11 16028.22 17986.89 20990.11 38802.48046875 18335.07421875 11944.031289959 2499.20180844002 SML 342 342 null null null null null null null [M]1+ 999 null null 3451 2102.889 3490.889 1791.111 147.4444 305 3014.92594401042 747.851842244466 790.09900438515 906.916932531289 SML 343 343 MSP: S-Carboxymethyl-L-cysteine; GC-EI-TOF; MS; n TMS; BP C5H9NO4S OC(=O)C(N)CSCC(O)=O null S-Carboxymethyl-L-cysteine; GC-EI-TOF; MS; n TMS; BP null 179.025228768 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77 12856.22 7533.778 16820.78 7932.556 9564.889 13942.11 12403.5926106771 10479.8518880208 4660.01560633466 3107.50029526006 SML 344 344 null null null null null null null [M]1+ 999 null null 2027.889 172.6667 2535.222 918.7778 533 918.8889 1578.59258524577 790.222229003906 1243.71118544754 222.760991667319 SML 345 345 MSP: Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP C17H27N3O17P2 OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 null Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP null 607.081569664 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.3 3665.889 2212.556 3856.222 1922.889 1958.556 2555 3244.88891601563 2145.4814860026 899.077662950119 355.101516516213 SML 346 346 null null null null null null null [M]1+ 999 null null 5922.444 4398.111 5603.333 2150.778 2314.667 4129.333 5307.96305338542 2864.92602539063 803.946859870703 1098.07084615502 SML 347 347 MSP: L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null 176.032087976 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76.9 15608.56 9232.777 16467.89 5038 4003.889 427001.9 13769.7405598958 145347.921305339 3952.54850989514 243920.026997189 SML 348 348 null null null null null null null [M]1+ 999 null null 6718.333 1543.444 7327.333 4168.667 3359.667 7073.222 5196.37048339844 4867.18513997396 3178.14752021238 1952.83631620989 SML 349 349 null null null null null null null [M]1+ 999 null null 8148.111 5377.778 8431.777 5624.111 6622.444 9522 7319.22216796875 7256.18522135417 1687.31182188207 2024.74804777518 SML 350 350 MSP: L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null 176.032087976 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83 3507.222 3214.111 170.5556 7460.222 13220.78 4342.333 2297.2962697347 8341.11100260417 1847.63309953315 4504.29407823638 SML 351 351 null null null null null null null [M]1+ 999 null null 3498.667 2926 5274.778 640 13253.11 649.4445 3899.81486002604 4847.5185953776 1224.69554660278 7279.45837209463 SML 352 352 null null null null null null null [M]1+ 999 null null 527835 285079.2 592857.4 334561.3 354761.3 466557.8 468590.552083333 385293.489583333 162216.788406575 71097.9874895471 SML 353 353 null null null null null null null [M]1+ 999 null null 1812.778 1321.667 1964.111 821 362.8889 1869.444 1699.5185139974 1017.77778116862 335.863774836403 772.313760486171 SML 354 354 null null null null null null null [M]1+ 999 null null 4201.556 2123 4282.667 2560.444 2499 3992.444 3535.74072265625 3017.29622395833 1224.14133341437 845.061673386683 SML 355 355 MSP: D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 95.4 390836.3 198195.2 390427.1 148477 172636.3 445976.3 326486.229166667 255696.557291667 111103.46250362 165229.283526966 SML 356 356 null null null null null null null [M]1+ 999 null null 2129.667 180.3333 2188.778 914.3333 922.1111 1504.556 1499.5926361084 1113.66664632161 1142.8942956794 338.542050562906 SML 357 357 MSP: D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92.3 3535.444 2261.667 3519.667 1937 610.8889 2892.667 3105.59261067708 1813.5185546875 730.903809869683 1145.88972819799 SML 358 358 MSP: D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 94.2 393402.7 203025.1 388445 148477 175997.7 447501.7 328290.921875 257325.442708333 108511.692571986 165271.264873532 SML 359 359 MSP: D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 91.5 21006.55 12300.33 21009 1483.444 10540.67 2442.111 18105.2958984375 4822.0741780599 5027.24547998587 4975.58923699337 SML 360 360 MSP: D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 89.8 393402.7 205645.9 390427.1 43597.33 51186.45 57031.89 329825.223958333 50605.22265625 107552.747835136 6736.11208222735 SML 361 361 null null null null null null null [M]1+ 999 null null 9273.667 6163.333 8966.667 597 773.4445 1326.889 8134.55582682292 899.111124674479 1714.0158569494 380.82612930831 SML 362 362 null null null null null null null [M]1+ 999 null null 6638.222 3794.111 7537 2379.111 3332.889 7473.444 5989.77775065104 4395.14811197917 1953.88445952442 2708.20120560598 SML 363 363 null null null null null null null [M]1+ 999 null null 2227.667 738.3333 2411.778 1370 1684 2496.778 1792.59263102214 1850.25927734375 917.644405560989 581.496931347372 SML 364 364 null null null null null null null [M]1+ 999 null null 2440.111 1574.556 2604.444 458.1111 442.5555 638.5555 2206.37032063802 513.074066162109 553.302620914482 108.948127755357 SML 365 365 MSP: L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null 176.032087976 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82.7 50666.89 28413.22 57091.45 39211.78 49357.67 54323.67 45390.51953125 47631.0377604167 15049.5907791402 7702.48326663146 SML 366 366 null null null null null null null [M]1+ 999 null null 3105.111 2423.556 3822.556 3121.556 4023.778 4395.556 3117.07413736979 3846.96305338542 699.576719155753 655.146242804369 SML 367 367 null null null null null null null [M]1+ 999 null null 8116 850 9459.223 4842.778 3846.333 1777.778 6141.74088541667 3488.96297200521 4631.73325817221 1563.43896194976 SML 368 368 null null null null null null null [M]1+ 999 null null 6068.444 267.3333 6230 5373 5535.111 5312.111 4188.59255981445 5406.74088541667 3396.87068332921 115.265283201515 SML 369 369 MSP: D-(+)-Mannose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OCC(O1)C(O)C(O)C(O)C(O)1 null D-(+)-Mannose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 85 1670740 1457568 1669964 1771663 1893040 1759610 1599423.91666667 1808104.20833333 122851.874019865 73803.2475079787 SML 370 370 MSP: L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null 176.032087976 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.2 117849.7 90907 117767 104547.6 111918.3 15061.33 108841.221354167 77175.7412109375 15531.5462856083 53918.7526179637 SML 371 371 MSP: L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null 176.032087976 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81.5 1693681 1461626 1722016 115233.6 1891812 1758779 1625774.33333333 1255274.6015625 142860.934063752 989542.648308437 SML 372 372 null null null null null null null [M]1+ 999 null null 130688.1 109995 135456.7 23793.11 148308.1 127788.2 125379.927083333 99963.146484375 13535.3900238861 66758.3116143133 SML 373 373 null null null null null null null [M]1+ 999 null null 35116.22 26475.55 35382.67 2474 2304.889 3719.333 32324.8151041667 2832.74072265625 5067.35965199096 772.453477198054 SML 374 374 MSP: L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null 182.079038168 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 79.1 465615 352721.1 469467.3 27169.45 24579.11 448461.3 429267.822916667 166736.633463542 66319.3626292586 243984.193641779 SML 375 375 null null null null null null null [M]1+ 999 null null 9288.777 7408.556 9960.556 1129 1220.111 2189.556 8885.962890625 1512.88891601563 1322.82675083882 587.778634641012 SML 376 376 MSP: L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null 176.032087976 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.8 117673.4 90907 18391.22 9185.777 9563.223 15143.22 75657.22265625 11297.4075520833 51367.8568334982 3335.91615640433 SML 377 377 MSP: L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null 182.079038168 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.4 16301.44 10859.67 14572.44 4584.444 4781 11270.78 13911.1852213542 6878.74055989583 2780.5004724334 3804.8848688646 SML 378 378 null null null null null null null [M]1+ 999 null null 1337.778 92.88889 1091.222 750.6667 977.1111 308.2222 840.629628499349 678.666666666667 659.192375508417 340.207403324114 SML 379 379 MSP: 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP C10H7N2 N#CCc(c1)c(c2)c(ccc2)n1 null 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP null 155.060923224 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82.5 578.8889 367 558.7778 37702.22 472.8889 606.8889 501.55556233724 12927.3334859212 116.961592223333 21455.7880082182 SML 380 380 MSP: 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP C10H7N2 N#CCc(c1)c(c2)c(ccc2)n1 null 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP null 155.060923224 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.5 2198.778 2258.889 1857.444 297.8889 373 406.7778 2105.0370686849 359.22221883138 216.517692697074 55.7365928874332 SML 381 381 MSP: beta-D-(+)-Glucose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OCC(O1)C(O)C(O)C(O)C(O)1 null beta-D-(+)-Glucose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.7 40602.89 620.8889 38864.45 37702.22 35597.89 56399.22 26696.0749511719 43233.1119791667 22598.4964787958 11450.6290698521 SML 382 382 null null null null null null null [M]1+ 999 null null 771.8889 638.1111 53740.33 33760.89 35784.22 49489.45 18383.4440104167 39678.1861979167 30620.0362837048 8556.81437144055 SML 383 383 null null null null null null null [M]1+ 999 null null 11071.78 8387.889 10113.78 12021 10877 16712.78 9857.814453125 13203.5924479167 1360.12953492951 3092.4048853374 SML 384 384 MSP: L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null 182.079038168 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.4 643381 345005.9 646825.4 383367 397067.7 636362.4 545070.770833333 472265.697916667 173269.841420903 142276.955097551 SML 385 385 MSP: L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null 182.079038168 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81.1 644381.6 345005.9 647795.7 148910.1 149908.4 216907.1 545727.708333333 171908.552083333 173838.58848052 38973.0905049862 SML 386 386 MSP: L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null 182.079038168 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 74.7 1675.667 1621 1419.778 576.6667 766.4445 1068 1572.14815266927 803.70371500651 134.757730603536 247.776704488298 SML 387 387 MSP: Tyramine; GC-EI-TOF; MS; 3 TMS; BP C8H11NO NCCc(c1)ccc(O)c1 null Tyramine; GC-EI-TOF; MS; 3 TMS; BP null 137.084063972 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.6 2821.556 1596.111 2715.556 1181.333 100.3333 169.7778 2377.74080403646 483.814826965332 678.982889660353 605.065884850409 SML 388 388 MSP: Tyramine; GC-EI-TOF; MS; 3 TMS; BP C8H11NO NCCc(c1)ccc(O)c1 null Tyramine; GC-EI-TOF; MS; 3 TMS; BP null 137.084063972 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 84.7 5665.111 3899.222 5714.667 2772.889 3902.667 6374.778 5093 4350.11116536458 1034.13880260273 1842.1606392415 SML 389 389 null null null null null null null [M]1+ 999 null null 2707.222 1850.889 2716.111 3545.111 3583.556 5282.333 2424.74072265625 4137.00008138021 496.990115792573 992.074074643059 SML 390 390 MSP: D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP C6H13NO5 OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 null D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP null 179.079372516 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81 257884.7 149029.3 261904.4 316569.4 292291.9 483540.6 222939.479166667 364133.958333333 64039.6162478467 104119.176183816 SML 391 391 MSP: D-(+)-Galacturonic acid; GC-EI-TOF; MS; 5 TMS; BP C6H10O7 OC(=O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 null D-(+)-Galacturonic acid; GC-EI-TOF; MS; 5 TMS; BP null 194.04265266 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.5 10541.33 7635 10341.78 269.5555 313.1111 373.8889 9506.03678385417 318.851847330729 1623.43450766157 52.4030404827473 SML 392 392 MSP: L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP C9H11NO3 OC(=O)C(N)Cc(c1)ccc(O)c1 null L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP null 181.073893212 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 82 3987 2661.556 3761.222 1720.778 1661.556 2020.556 3469.92594401042 1800.96297200521 709.112677567175 192.464262928167 SML 393 393 MSP: L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP C9H11NO3 OC(=O)C(N)Cc(c1)ccc(O)c1 null L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP null 181.073893212 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92 4111.111 2197.111 3666.333 2556.778 5098.111 3157.111 3324.85188802083 3604.00008138021 1001.65182327862 1328.29827847028 SML 394 394 null null null null null null null [M]1+ 999 null null 650.4445 387 619.3333 177.6667 272.6667 402.3333 552.259256998698 284.222223917643 143.961600275656 112.778219098344 SML 395 395 MSP: L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP C9H11NO3 OC(=O)C(N)Cc(c1)ccc(O)c1 null L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP null 181.073893212 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.6 36059.67 19785.45 34058.33 8655.111 12219.22 11589.22 29967.8151041667 10821.185546875 8874.7860433008 1902.13909608369 SML 396 396 null null null null null null null [M]1+ 999 null null 1890 1087 2090 429.8889 460.2222 416.7778 1689 435.629628499349 530.851203257561 22.2839029470467 SML 397 397 null null null null null null null [M]1+ 999 null null 1896.444 400.8889 2099 1065.889 584.1111 2317.778 1465.44444783529 1322.59261067708 927.47835331899 894.886969656218 SML 398 398 MSP: D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP C6H13NO5 OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 null D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP null 179.079372516 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 85.5 22704.45 15921 31953.45 12693.22 14472.11 23693 23526.296875 16952.7779947917 8047.75780374034 5904.57921755245 SML 399 399 MSP: D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP C6H13NO5 OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 null D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP null 179.079372516 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.1 22704.45 7528.444 31953.45 12693.22 14472.11 23693 20728.7783203125 16952.7779947917 12331.772509428 5904.57921755245 SML 400 400 null null null null null null null [M]1+ 999 null null 2600.778 2201.889 3384.667 1376.778 1653.444 2370.333 2729.11116536458 1800.18518066406 601.741583505303 512.774534155405 SML 401 401 null null null null null null null [M]1+ 999 null null 2019.556 1571.444 2305.889 145.8889 131.3333 171.2222 1965.62963867188 149.481480916341 370.179912692843 20.1856671248893 SML 402 402 null null null null null null null [M]1+ 999 null null 5145.889 3836.778 5757.111 1563.556 1426.111 1935.667 4913.25927734375 1641.77775065104 981.074671192205 263.629945262939 SML 403 403 MSP: (+)-pantothenic acid; GC-EI-TOF; MS; n TMS; BP C9H16NO5 OCC(C)(C)C(O)C(=O)NCCC([O-1])=O null (+)-pantothenic acid; GC-EI-TOF; MS; n TMS; BP null 218.102847612 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 70.8 40310.11 22149.67 40728.78 13492.89 13907.33 22418.55 34396.1842447917 16606.2587890625 10607.8615785651 5037.8595390446 SML 404 404 null null null null null null null [M]1+ 999 null null 2109 572.3333 2000.667 318.5555 441.8889 524.1111 1560.66664632161 428.185170491536 857.634020614364 103.46068849887 SML 405 405 null null null null null null null [M]1+ 999 null null 19651.55 8789.556 20954.33 5239.333 5684.889 11664.22 16465.1481119792 7529.48160807292 6679.09784656416 3587.71410584466 SML 406 406 null null null null null null null [M]1+ 999 null null 3226.556 2501.444 3387.222 140.4444 1310.889 968.3333 3038.40738932292 806.555557250977 471.911455566727 601.759169384757 SML 407 407 null null null null null null null [M]1+ 999 null null 1224.889 841.6667 216 142.2222 127.2222 1096 760.851867675781 455.148150126139 509.2764352324 555.044656016327 SML 408 408 null null null null null null null [M]1+ 999 null null 1769.222 987.5555 2944.667 3105.889 3571.556 6159 1900.4814860026 4278.81486002604 985.135942215206 1644.85060126849 SML 409 409 null null null null null null null [M]1+ 999 null null 3055.222 1446.444 3338.222 1586.556 1591.667 2006 2613.29626464844 1728.07405598958 1020.3820872572 240.704494267213 SML 410 410 null null null null null null null [M]1+ 999 null null 2572.333 2041.222 2847.333 569.2222 924 823.7778 2486.962890625 772.333333333333 409.780238512775 182.898098194233 SML 411 411 null null null null null null null [M]1+ 999 null null 1224 1274 1628.111 121.7778 128.1111 136.5556 1375.37036132813 128.814816792806 220.302983789604 7.41397888866689 SML 412 412 MSP: Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP C16H32O2 CCCCCCCCCCCCCCCC(O)=O null Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP null 256.240230264 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 77.5 460989.1 262245.7 502754.3 327103.1 360298.9 436466.8 408663.041666667 374622.927083333 128509.227055875 56071.2598231623 SML 413 413 MSP: Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP C16H32O2 CCCCCCCCCCCCCCCC(O)=O null Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP null 256.240230264 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 71.9 3936.333 3280.889 3857.444 3450 3693 3461.222 3691.55550130208 3534.74072265625 357.82837851498 137.171365133195 SML 414 414 MSP: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null 224.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 89.3 236243.1 149889.9 233108.4 95052.45 115788.2 139978.4 206413.8125 116939.700520833 48976.2376059994 22485.1201066227 SML 415 415 MSP: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null 221.0899372 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 89.6 236243.1 148183 230993.1 95189.45 114376.3 140766.1 205139.739583333 116777.296875 49395.7818338038 22882.9966751308 SML 416 416 MSP: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null 224.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 88.6 41803.55 24266.89 41409.22 24412.89 26769.67 38948.89 35826.5553385417 30043.8151041667 10012.906397298 7801.53045150835 SML 417 417 MSP: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null 221.0899372 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 86.1 238215.9 8806.777 230993.1 96474.78 383323.8 142357.1 159338.592447917 207385.223958333 130414.388244406 154084.648699821 SML 418 418 MSP: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null 221.0899372 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 78.9 1688.667 1320 1862.333 1176 1204.222 1568.111 1623.66666666667 1316.11108398438 276.947861839783 218.694130445273 SML 419 419 MSP: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null 221.0899372 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.6 16008.33 11859.44 18314.78 2380.667 2189.556 4365.111 15394.1848958333 2978.44458007813 3271.19465761732 1204.68434214511 SML 420 420 null null null null null null null [M]1+ 999 null null 1588.333 1813.889 1825.111 949.3333 941.8889 961.4445 1742.44445800781 950.888895670573 133.582011957483 9.87014102042805 SML 421 421 MSP: Myo-Inositol; GC-EI-TOF; MS; 6 TMS; BP C6H12O6 O[C@H]([C@@H](O)1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 null Myo-Inositol; GC-EI-TOF; MS; 6 TMS; BP null 180.063388104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.3 1266746 703737.8 1332319 425519.4 439806.2 492483.8 1100934.16666667 452603.145833333 345541.169243088 35268.638200945 SML 422 422 null null null null null null null [M]1+ 999 null null 5893.111 3006.444 6034 322.2222 348.8889 312.3333 4977.85188802083 327.814819335938 1708.74170276671 18.9085883278497 SML 423 423 MSP: D-Ribose 5-phosphate; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C5H11O8P OC(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O null D-Ribose 5-phosphate; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null 230.019153942 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81.2 145348.6 77070.22 150710.1 68135.89 66740.89 93573.11 124376.296875 76149.9635416667 41055.880418031 15104.99964572 SML 424 424 MSP: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null 221.0899372 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 92.3 145348.6 77070.22 150569.1 68135.89 66740.89 93573.11 124329.296875 76149.9635416667 41010.7166035557 15104.99964572 SML 425 425 null null null null null null null [M]1+ 999 null null 11547.56 6355.556 12423.67 5643.778 6061 7430.222 10108.9261067708 6378.33333333333 3279.89863028793 934.543297383341 SML 426 426 null null null null null null null [M]1+ 999 null null 4491.333 3525.778 4490.111 1986.667 2252 2013.333 4169.07421875 2084 557.111348204006 146.101946814027 SML 427 427 null null null null null null null [M]1+ 999 null null 23258.45 9519.667 23231.33 8358 11203.44 10576.78 18669.8154296875 10046.0738932292 7924.27258978646 1495.11637725153 SML 428 428 null null null null null null null [M]1+ 999 null null 4169.111 2838.889 4193.444 2234.556 2737.667 1590.889 3733.81486002604 2187.70377604167 775.124091848849 574.822732299194 SML 429 429 null null null null null null null [M]1+ 999 null null 5995.778 4242.222 6101.778 4269.333 4834.889 6341.111 5446.59261067708 5148.44449869792 1044.36110730537 1070.88925138176 SML 430 430 MSP: Phytol,mixture of isomers; GC-EI-TOF; MS; 1 TMS; BP C20H40O OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C null Phytol,mixture of isomers; GC-EI-TOF; MS; 1 TMS; BP null 296.3079159 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 95.9 5853.667 4597.889 6046.333 4565.222 4987.111 6681.444 5499.29622395833 5411.25927734375 786.563299222825 1120.05588171771 SML 431 431 MSP: L(+)-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP C7H14N2O4S OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O null L(+)-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP null 222.067427928 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 76 21917.55 13801.33 22711.22 13833.78 12800.67 18039.89 19476.7034505208 14891.4443359375 4931.00896953458 2775.13162786904 SML 432 432 null null null null null null null [M]1+ 999 null null 3123.778 2339.111 3022 524.5555 541.2222 2705.222 2828.29630533854 1256.99997965495 426.692298227586 1254.22488998477 SML 433 433 MSP: Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP C18H30O2 CCC=CCC=CCC=CCCCCCCCC(O)=O null Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP null 278.2245802 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 80.8 7147.889 666 1276.667 21638.89 25020.11 8345.444 3030.18509928385 18334.8147786458 3579.08374668962 8814.69273679042 SML 434 434 MSP: Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP C18H32O2 CCCCCC=CCC=CCCCCCCCC(O)=O null Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP null 280.240230264 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.3 17338.33 27617 18414.45 33098 16291.44 21354.55 21123.259765625 23581.3330078125 5649.42480003808 8621.71587261887 SML 435 435 MSP: Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP C18H30O2 CCC=CCC=CCC=CCCCCCCCC(O)=O null Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP null 278.2245802 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.9 39396.45 27754 42014.11 33098 37637 50460.33 36388.1848958333 40398.4440104167 7591.10682954754 9004.544583589 SML 436 436 MSP: L-Tryptophan; GC-EI-TOF; MS; 3 TMS; BP C11H11N2O2 OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1 null L-Tryptophan; GC-EI-TOF; MS; 3 TMS; BP null 203.082052592 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 83.6 1583.111 1552.222 1750.667 168.7778 1266.778 1591.222 1628.66662597656 1008.92592366536 106.777953169908 745.45470727984 SML 437 437 null null null null null null null [M]1+ 999 null null 610.3333 920.6667 786.7778 3288.444 4931.889 3514.444 772.592590332031 3911.59244791667 155.652225397027 890.798680099901 SML 438 438 null null null null null null null [M]1+ 999 null null 2750.778 316.7778 3073.444 3918.889 5485.667 3423.889 2046.99997965495 4276.14811197917 1507.07666914726 1076.31654512388 SML 439 439 MSP: Stearic acid; GC-EI-TOF; MS; 1 TMS; BP C18H36O2 CCCCCCCCCCCCCCCCCC(O)=O null Stearic acid; GC-EI-TOF; MS; 1 TMS; BP null 284.271530392 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 85 72330.11 50409.45 75877.11 60162 65289.22 69297.55 66205.5546875 64916.2591145833 13794.314255889 4579.18291997985 SML 440 440 MSP: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null 224.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 95.6 12740.89 12486.22 12254.11 9898.111 9161.444 11676.67 12493.7408854167 10245.4075520833 243.475745043379 1293.07666169107 SML 441 441 null null null null null null null [M]1+ 999 null null 3478 2949.333 3927.333 383.5555 327.3333 410.1111 3451.55550130208 373.666666666667 489.535988088249 42.2656152702549 SML 442 442 MSP: Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null 224.068473484 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 88.4 72197.22 50409.45 75812.11 60155.11 65725.22 70170 66139.5911458333 65350.109375 13742.0877056992 5017.97158621767 SML 443 443 null null null null null null null [M]1+ 999 null null 1256.222 152.2222 1211.889 2029.222 2439.444 2689.333 873.44443766276 2385.99991861979 624.989971922951 333.284998322125 SML 444 444 null null null null null null null [M]1+ 999 null null 1584.111 1420.778 1724.778 205.5556 196 166.3333 1576.55558268229 189.296295166016 152.140770998258 20.4523973138751 SML 445 445 MSP: Spermidine; GC-EI-TOF; MS; 5 TMS; BP C7H19N3 NCCCCNCCCN null Spermidine; GC-EI-TOF; MS; 5 TMS; BP null 145.157897608 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 98.9 13068.78 7883.556 12825.67 11401.89 13220 14798.56 11259.3333333333 13140.1481119792 2926.03516981938 1699.74083523618 SML 446 446 null null null null null null null [M]1+ 999 null null 1222 109.2222 1233.444 1306.556 949.7778 982.1111 854.888893127441 1079.48146565755 645.791632747817 197.31532603835 SML 447 447 MSP: D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP C6H13O9P OC[C@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 null D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP null 260.029718626 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 94.6 25949.11 15349.89 29237.33 19960.45 19668.45 27552 23512.111328125 22393.6302083333 7257.37632184797 4469.66443714564 SML 448 448 null null null null null null null [M]1+ 999 null null 3421 123.8889 3495.667 2399 2176.333 4104.778 2346.85187784831 2893.37036132813 1925.50438322926 1055.00055224059 SML 449 449 MSP: D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP C6H13O9P OC[C@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 null D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP null 260.029718626 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 75.1 1496.444 1328.556 1520.111 1448.667 1422.778 1311.111 1448.37036132813 1394.18518066406 104.435245466538 73.0994977229342 SML 450 450 MSP: D-Glucose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP C6H13O9P OC(O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O null D-Glucose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP null 260.029718626 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93.9 48141.22 30458.78 52447.45 36666.78 39193.55 44714.22 43682.4817708333 40191.5182291667 11652.7103058665 4115.4941911381 SML 451 451 null null null null null null null [M]1+ 999 null null 2573.667 2137.222 2641.556 615.3333 614.3333 2535 2450.81486002604 1254.88887532552 273.692361262145 1108.6088663891 SML 452 452 null null null null null null null [M]1+ 999 null null 2061.778 1392.111 584.1111 1521.556 1660.222 405.5555 1346 1195.77775065104 739.911770835224 687.855698953777 SML 453 453 null null null null null null null [M]1+ 999 null null 1339.444 1063.556 1299.556 215.2222 358.7778 1136.444 1234.18518066406 570.148152669271 149.109478572612 495.651770388475 SML 454 454 null null null null null null null [M]1+ 999 null null 22982.78 13690.67 24696.67 11656.33 13367.44 16143.44 20456.7034505208 13722.4072265625 5921.89079699358 2264.51783124743 SML 455 455 null null null null null null null [M]1+ 999 null null 2071.444 1714.111 2148.889 1120.333 1264.111 176.5556 1978.14811197917 853.66667175293 231.918261161365 590.785581668138 SML 456 456 null null null null null null null [M]1+ 999 null null 4323.778 3136.111 4506.333 397.1111 416.6667 469 3988.74080403646 427.592590332031 744.019302341946 37.1690057334104 SML 457 457 null null null null null null null [M]1+ 999 null null 1407.667 1325.222 1546.889 400.5555 1026.333 646.1111 1426.59256998698 691 112.03874470438 315.294679389339 SML 458 458 null null null null null null null [M]1+ 999 null null 32996.45 19278.11 35205.22 24693.78 28271.45 32210.55 29159.9264322917 28391.92578125 8628.86879337426 3759.83670741044 SML 459 459 null null null null null null null [M]1+ 999 null null 1882.778 2140.556 1405.556 4784.333 5565.889 5344.333 1809.62967936198 5231.5185546875 372.919943205025 402.805823506794 SML 460 460 null null null null null null null [M]1+ 999 null null 2313.333 1800.889 2457.222 2147.889 2180.778 2737.444 2190.4814453125 2355.37036132813 344.982259255444 331.294146876344 SML 461 461 MSP: Uridine; GC-EI-TOF; MS; 3 TMS; BP C9H12N2O6 OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2 null Uridine; GC-EI-TOF; MS; 3 TMS; BP null 244.069536104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81.9 7560.444 6682.667 8078.444 7296.333 7184.222 8298.111 7440.51839192708 7592.88899739583 705.574668715194 613.307540547804 SML 462 462 MSP: Uridine; GC-EI-TOF; MS; 3 TMS; BP C9H12N2O6 OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2 null Uridine; GC-EI-TOF; MS; 3 TMS; BP null 244.069536104 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 73.8 2264.556 7961 22862.33 19764.78 19509 24127.45 11029.2965494792 21133.7408854167 10636.1624056726 2595.77640792648 SML 463 463 null null null null null null null [M]1+ 999 null null 12655.11 7648 12943.22 8666.333 11842.78 14457 11082.111328125 11655.3701171875 2977.51448272142 2899.87881730053 SML 464 464 null null null null null null null [M]1+ 999 null null 11589.33 8202.333 12382.22 9227.333 9246.444 12061.33 10724.6295572917 10178.3701171875 2220.05707388025 1630.72169493106 SML 465 465 null null null null null null null [M]1+ 999 null null 1841 2070.444 1826.333 1776.556 1624.444 1763.556 1912.59256998698 1721.5185139974 136.900191707892 84.3195069939428 SML 466 466 null null null null null null null [M]1+ 999 null null 10048.22 803.6667 10509.11 12239.22 17378.11 14685.33 7120.33355712891 14767.5556640625 5475.24564316458 2570.43082369122 SML 467 467 null null null null null null null [M]1+ 999 null null 2322.667 2105.778 2231 2805.111 3929.667 2855.778 2219.81486002604 3196.85188802083 108.876218660394 635.141711860945 SML 468 468 MSP: Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null 342.116211524 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81.7 4302.778 3205.556 4510.222 3372 3492.333 3685.889 4006.18522135417 3516.74072265625 701.080633119276 158.361473752169 SML 469 469 MSP: Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null 342.116211524 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 85.6 17752.89 1008314 1332163 634797.1 754897.1 903804.4 786076.379557292 764499.5625 684806.719596052 134760.486230476 SML 470 470 MSP: Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null 342.116211524 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 93 1289021 1008527 1332163 634797.1 755725.1 903835.9 1209903.22916667 764786.041666667 175726.183852094 134748.051594525 SML 471 471 MSP: Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null 342.116211524 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 97 115690.7 97152.89 115264.2 34872.45 47916.11 48693.45 109369.2578125 43827.3333333333 10581.8327498599 7764.89390714261 SML 472 472 MSP: Maltose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OCC(O1)C(O)C(O)C(O)C1OC(C(CO)2)C(O)C(O)C(O)O2 null Maltose; GC-EI-TOF; MS; 8 TMS; BP null 342.116211524 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 81.8 23161.78 23390.33 24127.55 11864.78 14023.22 12474.67 23559.888671875 12787.5556640625 504.72077772281 1112.72010519451 SML 473 473 null null null null null null null [M]1+ 999 null null 2127.333 2227.111 2370.556 552 574.3333 603.6667 2241.66666666667 576.666666666667 122.262766934547 25.9122565831896 SML 474 474 null null null null null null null [M]1+ 999 null null 3594.667 2838.889 4315.889 1673.889 477.7778 1999 3583.14811197917 1383.55556233724 738.567247401893 801.092603696668 SML 475 475 null null null null null null null [M]1+ 999 null null 15749.56 11372 18387.89 6935.222 7695.556 630.1111 15169.8147786458 5086.96297200521 3543.69130776141 3878.42407688183 SML 476 476 null null null null null null null [M]1+ 999 null null 10480.67 15571.44 2866.556 2066.667 1300 1681 9639.5556640625 1682.55558268229 6394.07149169522 383.335741248196 SML 477 477 null null null null null null null [M]1+ 999 null null 1886.222 845.5555 1339 1492.444 1983.333 1908 1356.92590332031 1794.59261067708 520.564847173479 264.365105359101 SML 478 478 null null null null null null null [M]1+ 999 null null 7799 7921.667 8130.333 6299.556 6627 6729.778 7950.33333333333 6552.11116536458 167.516601387677 224.675391660326 SML 479 479 MSP: Isopentenyladenosine; GC-EI-TOF; MS; 3 TMS; BP C15H21N5O4 CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 null Isopentenyladenosine; GC-EI-TOF; MS; 3 TMS; BP null 335.159354152 [M]1+ 440 [,, MS-DIAL algorithm matching score, ] 72.1 5294.222 4382.667 6124.667 2369.667 2792.444 2506.444 5267.18505859375 2556.18513997396 871.314669888277 215.733244761439 SML 480 480 null null null null null null null [M]1+ 999 null null 14728.11 11919 15680.11 10210.78 13939.67 11277.44 14109.07421875 11809.2962239583 1955.47815449958 1920.49585410893 SML 481 481 null null null null null null null [M]1+ 999 null null 4547.444 170 4971.333 3990.444 3861.333 3758.333 3229.59261067708 3870.03694661458 2658.14798544153 116.300062565204 SML 482 482 null null null null null null null [M]1+ 999 null null 12845.22 14425.33 13382.67 11218.33 11275.78 11009.22 13551.07421875 11167.7776692708 803.403962056198 140.284468307623 SML 483 483 null null null null null null null [M]1+ 999 null null 5136.556 5229.111 5607.444 4443.556 4329.222 4218.667 5324.37044270833 4330.4814453125 249.478976085062 112.44986849044 SML 484 484 null null null null null null null [M]1+ 999 null null 1384.556 1680.333 1370.444 265.7778 1134.444 326 1478.44445800781 575.407409667969 174.983231997459 485.075762411341 SML 485 485 null null null null null null null [M]1+ 999 null null 4789 110.4444 4877.667 3402.444 3640.444 3919.222 3259.03698221842 3654.03694661458 2727.12149929748 258.656917979191 SFH SMF_ID SME_ID_REFS SME_ID_REF_ambiguity_code adduct_ion isotopomer exp_mass_to_charge charge retention_time_in_seconds retention_time_in_seconds_start retention_time_in_seconds_end abundance_assay[1] abundance_assay[2] abundance_assay[3] abundance_assay[4] abundance_assay[5] abundance_assay[6] SMF 0 null null [M]1+ null 79 1 240.586 240.3705 240.8015 3039.111 2944.111 4589.333 4354 4521.222 7909 SMF 1 null null [M]1+ null 219 1 241.7475 240.6023 242.8927 3529.222 3671.222 3765.778 80.22222 79.77778 99 SMF 2 null null [M]1+ null 103 1 244.0718 243.0842 245.0595 4232.333 4626.889 4731.778 6268 6325.333 5826.444 SMF 3 null null [M]1+ null 91 1 244.9433 244.2213 245.6652 4926.556 749.8889 5107.222 677.2222 4219.778 378.1111 SMF 4 null null [M]1+ null 82 1 245.1938 244.3239 246.0637 2291.111 2210.667 2448.667 1172.111 617.2222 1145.111 SMF 5 null null [M]1+ null 104 1 245.4162 244.1463 246.686 13355 10015.33 13619.11 10949.67 7388.667 15806.44 SMF 6 null null [M]1+ null 117 1 248.443 247.7016 249.1843 5210.556 6857 5869.444 5597.444 5789 6936.778 SMF 7 null null [M]1+ null 75 1 248.9438 248.2964 249.5911 8030.222 7174.222 12967.44 5429 6308.556 5192.444 SMF 8 null null [M]1+ null 129 1 250.7197 249.9977 251.4417 1229.222 1446 186.1111 223.3333 222.8889 1736.333 SMF 9 null null [M]1+ null 70 1 251.5413 250.407 252.6757 2629.889 782.4445 2388.222 976.1111 642.6667 829.6667 SMF 10 null null [M]1+ null 207 1 253.019 251.4173 254.6207 9052.223 9172 10113.67 131.6667 1606.222 170.5556 SMF 11 null null [M]1+ null 73 1 253.2513 251.9068 254.5959 32640.55 22485.45 38465.78 5028.556 4410.889 4930.778 SMF 12 null null [M]1+ null 99 1 255.26 254.6043 255.9158 850.4445 685.6667 1672.778 552.2222 823.5555 478.6667 SMF 13 null null [M]1+ null 75 1 256.8483 255.775 257.9217 18948.55 16047.78 20888.33 26352.33 26065.78 28339.78 SMF 14 null null [M]1+ null 152 1 257.014 254.1505 259.8775 27030.11 30990.33 30271 28078.45 23468 31958.67 SMF 15 null null [M]1+ null 153 1 257.2935 256.1563 258.4308 3551.111 4113.444 3838.333 3627 171.7778 218.1111 SMF 16 null null [M]1+ null 79 1 258.58 257.2685 259.8915 3450.889 1328.444 1755.667 10536.67 9356.667 5128.778 SMF 17 null null [M]1+ null 73 1 259.3188 257.9201 260.7173 18629.11 18117.67 21927.33 79357.66 77424.45 70463 SMF 18 null null [M]1+ null 123 1 259.421 256.9504 261.8916 11554.89 10962 12337.11 129507.3 126921.8 129510.3 SMF 19 null null [M]1+ null 77 1 259.4698 258.7227 260.2169 2262.889 1857.222 3094.667 913 2374.667 2558.556 SMF 20 null null [M]1+ null 93 1 259.5496 258.0259 261.0733 11335 10780.78 12430.44 123224.2 120935.8 113685.9 SMF 21 null null [M]1+ null 207 1 261.5237 260.76 262.2874 137.6667 115.3333 3639 129.6667 159.5556 108.2222 SMF 22 null null [M]1+ null 79 1 262.8795 262.5725 263.1865 1765.444 2764.778 1804.778 10224.11 9032.223 2384.889 SMF 23 23 null [M]1+ null 73 1 263.1007 261.9913 264.21 150717.3 118989.2 154902.1 85838.22 69727 73849.89 SMF 24 null null [M]1+ null 189 1 263.56 262.5805 264.5395 4159.889 3452.222 4442.778 241.3333 230 324.5555 SMF 25 null null [M]1+ null 146 1 263.7092 262.6096 264.8089 1815.667 525 2399.889 5678.556 1346.778 5714.889 SMF 26 null null [M]1+ null 187 1 263.7095 262.4392 264.9798 200.7778 177.8889 2098.778 2307.111 2326.889 3110.556 SMF 27 27 null [M]1+ null 73 1 263.799 262.5838 265.0142 150069.3 119231.6 154983.1 25828.67 25629.33 23422.89 SMF 28 null null [M]1+ null 83 1 264.4342 263.4465 265.4218 3146.778 2302.222 3221.778 3545.333 3387.444 3536.889 SMF 29 null null [M]1+ null 69 1 265.693 264.7261 266.6599 4928.889 4408.667 5618.889 2604.667 2286.444 1528.556 SMF 30 null null [M]1+ null 147 1 265.7015 265.2035 266.1995 4150.222 3182.333 3474.667 563.1111 729.8889 728.2222 SMF 31 null null [M]1+ null 221 1 265.939 264.6553 267.2227 2706.222 2601.111 2981.111 107.3333 156.8889 201.3333 SMF 32 null null [M]1+ null 131 1 266.05 265.22 266.88 3427.222 3082.333 3599.778 303.1111 336.2222 224.8889 SMF 33 null null [M]1+ null 77 1 267.859 267.2198 268.4983 2281.778 2514.333 1244.222 468.8889 520 436.6667 SMF 34 34 null [M]1+ null 147 1 269.5303 268.6949 270.3658 6623.333 5776.667 7258.889 4566.889 4666.444 4044.778 SMF 35 null null [M]1+ null 61 1 269.7848 268.6724 270.8971 621.3333 1772.778 644 7557.222 7597 6190.667 SMF 36 36 null [M]1+ null 66 1 269.9787 269.2206 270.7367 2224.444 1978.444 2320.444 400.8889 515 324.2222 SMF 37 null null [M]1+ null 147 1 274.609 273.9151 275.3029 3767.667 3590.889 3755.778 3047 2949.667 405.8889 SMF 38 null null [M]1+ null 73 1 275.0418 274.0128 276.0708 38472.55 27711.89 28877.22 9234.667 10350.67 7151.333 SMF 39 null null [M]1+ null 60 1 275.678 274.8397 276.5162 5710.222 4254 4431.667 383 341.2222 365.6667 SMF 40 null null [M]1+ null 72 1 277.338 276.4915 278.1845 1441.111 992.1111 6272.111 220.8889 285.6667 324.8889 SMF 41 null null [M]1+ null 69 1 277.936 277.5545 278.3175 2863.667 734.4445 2280.111 1636.222 1709.333 2016.444 SMF 42 null null [M]1+ null 77 1 278.201 277.5703 278.8318 2903 2436.778 2518.778 912.6667 1015.889 687.3333 SMF 43 null null [M]1+ null 89 1 279.5094 278.8522 280.1666 2431.667 2519.556 2595.556 685.8889 2146 1630.667 SMF 44 null null [M]1+ null 154 1 279.6122 278.5941 280.6302 2087.889 1743.111 2059.667 1202.222 1346.778 1497.556 SMF 45 45 null [M]1+ null 73 1 280.3095 278.597 282.022 296045.8 272303.3 169987.9 202861.7 196819.2 143655.9 SMF 46 46 null [M]1+ null 147 1 281.098 279.6288 282.5671 61869.45 53090.45 42785.11 1311.333 1126.444 1397.778 SMF 47 null null [M]1+ null 89 1 281.6648 280.8155 282.5141 3918.778 4346.222 4013.444 4166.667 4041.333 3808.222 SMF 48 null null [M]1+ null 69 1 281.8268 280.874 282.7796 4302.444 4153.111 1784.222 5213.556 3824.778 5499.556 SMF 49 null null [M]1+ null 155 1 282.058 280.849 283.267 3841.111 3033.889 4281 3060.667 3498.667 3724.556 SMF 50 null null [M]1+ null 240 1 282.3177 281.4919 283.1436 1421.444 1107.778 1408 128.4444 122.2222 1481.889 SMF 51 null null [M]1+ null 91 1 284.022 283.0925 284.9515 3722.889 3633.444 3914.778 3394.889 3488.556 3264.778 SMF 52 52 null [M]1+ null 73 1 286.8498 284.5313 289.1684 335229.8 320908.6 199970.9 504771.3 541125.3 399709 SMF 53 53 null [M]1+ null 103 1 287.0392 285.5818 288.4966 6690.444 6299.778 3993 9397.223 10258.11 7975.111 SMF 54 54 null [M]1+ null 149 1 287.2645 285.9198 288.6093 2745 2683.889 1638 259.3333 211.4444 239 SMF 55 null null [M]1+ null 79 1 287.464 287.215 287.713 2850.111 3299.778 2594.889 4675.667 7679.556 8305.223 SMF 56 null null [M]1+ null 102 1 287.796 285.9533 289.6388 16895.78 14127.89 17489 361.4445 280.8889 296.5555 SMF 57 57 null [M]1+ null 73 1 289.197 288.4368 289.9572 180931.7 183971.4 199970.9 12864.33 14294.22 11493.22 SMF 58 null null [M]1+ null 212 1 290.12 288.626 291.614 2345 2468.111 2414.111 90.44444 118.5556 100.3333 SMF 59 null null [M]1+ null 89 1 291.1268 290.045 292.2086 22280.78 18930.67 20321.11 5848.556 6214 5269.556 SMF 60 null null [M]1+ null 77 1 292.6515 291.7925 293.5105 2952.111 482.2222 605.2222 4802.556 4989.444 3727.444 SMF 61 null null [M]1+ null 125 1 294.2145 293.3791 295.0499 1263.889 148.5556 655.2222 2095.222 2360.556 2232 SMF 62 62 null [M]1+ null 73 1 294.2755 293.4702 295.0807 52898.11 37033.55 67967.22 24004.67 24330 37241.22 SMF 63 63 null [M]1+ null 73 1 296.0463 295.1527 296.9399 40327.45 37785.67 38988.78 16967.11 20533.55 17163.89 SMF 64 null null [M]1+ null 75 1 296.312 295.2911 297.3329 20147.89 17181.89 21436.67 4562.222 3276.222 4315.667 SMF 65 null null [M]1+ null 146 1 296.406 295.3878 297.4242 1770.333 1733.778 1436 1550.111 218.2222 1846.444 SMF 66 null null [M]1+ null 100 1 296.6163 295.4212 297.8115 7919.444 7852 7306.778 305.5555 1484.667 393.1111 SMF 67 null null [M]1+ null 86 1 296.8097 295.5563 298.0631 6316.111 6003.778 5851.333 127 240.3333 882.2222 SMF 68 68 null [M]1+ null 73 1 297.8057 296.7144 298.8971 40254.22 37998.89 4451.111 2940.444 1131.444 1837 SMF 69 null null [M]1+ null 147 1 301.762 300.5833 302.9407 15356.44 13194.56 16574.67 11988.78 12502.22 16430.89 SMF 70 null null [M]1+ null 73 1 302.0057 300.7941 303.2173 42315.45 36979.55 45675.45 34718.67 36582.78 38883.11 SMF 71 null null [M]1+ null 72 1 302.1184 301.3282 302.9086 2685.333 2308 2950.889 994.7778 587.1111 1131 SMF 72 null null [M]1+ null 113 1 302.122 301.1287 303.1153 7251.556 6137.111 8794.667 1943.444 2044 2311.778 SMF 73 73 null [M]1+ null 73 1 303.898 303.198 304.598 8810.667 9396.667 8038.333 8956.777 10175 8037.556 SMF 74 74 null [M]1+ null 130 1 305.3697 304.6115 306.1278 1773.333 1488.556 177.8889 185.6667 1270.778 190.7778 SMF 75 null null [M]1+ null 241 1 306.781 305.7657 307.7964 6785 5978.222 6075.889 5816.333 5897.222 5546.222 SMF 76 null null [M]1+ null 209 1 307.4106 306.471 308.3502 249.7778 258.3333 344 515056.6 509028.7 523170.9 SMF 77 null null [M]1+ null 75 1 308.43 307.5172 309.3428 30219 30391.22 31053 29449.33 28725.55 20408.89 SMF 78 null null [M]1+ null 73 1 308.978 307.982 309.974 45110 42836.11 46613.89 16724.11 18036 16812.78 SMF 79 null null [M]1+ null 77 1 309.1435 308.4295 309.8575 2941.111 2909.333 2999 1778.222 1960.111 2041.222 SMF 80 null null [M]1+ null 107 1 309.4925 308.7207 310.2643 1522.222 1197.889 1691.333 469.8889 468.3333 256 SMF 81 null null [M]1+ null 75 1 309.9793 309.2073 310.7513 30319.11 30692.67 33390.45 16836.55 18691.33 18537.78 SMF 82 null null [M]1+ null 130 1 310.0953 309.2047 310.986 3351.667 480.6667 3626.111 1991.778 314 2264 SMF 83 null null [M]1+ null 167 1 310.352 309.2796 311.4244 87.33334 72 66.88889 3051.444 3189.889 3440.667 SMF 84 null null [M]1+ null 73 1 312.045 310.8996 313.1904 5953.333 14959.44 2567.111 111403.7 135906.6 37365.78 SMF 85 null null [M]1+ null 91 1 312.2395 311.314 313.165 3262.667 3276.667 2529.889 3872.667 3887.111 3183.778 SMF 86 null null [M]1+ null 119 1 312.3477 311.1551 313.5403 3123.778 3055.111 3146.556 3834.778 4119.778 3327.667 SMF 87 null null [M]1+ null 197 1 312.386 311.0747 313.6973 82.66666 127 103.8889 8920.777 9311.111 9172.444 SMF 88 null null [M]1+ null 147 1 313.5392 312.7756 314.3028 5922.444 5109.333 6744 3395.333 3495.556 4182.222 SMF 89 null null [M]1+ null 170 1 314.7297 314.0699 315.3896 1424 1082.222 1177.444 221.8889 907.1111 1227 SMF 90 null null [M]1+ null 69 1 315.3962 314.425 316.3673 6179.667 5207.333 6183.222 42569.55 42226.45 34040.78 SMF 91 null null [M]1+ null 79 1 315.518 315.236 315.8 1742 1241.889 1138.333 3469.111 3810.222 2495.667 SMF 92 null null [M]1+ null 147 1 316.0493 315.5888 316.5097 2734.778 2633.333 2395.333 1405.889 458.4445 438.3333 SMF 93 null null [M]1+ null 77 1 316.9854 316.381 317.5898 2012.222 1896.667 2334.222 2111.667 17504.45 2164.778 SMF 94 null null [M]1+ null 171 1 319.48 318.5338 320.4261 2099.444 1771.667 2421.889 553 716.4445 371.2222 SMF 95 95 null [M]1+ null 75 1 319.7843 319.0512 320.5174 5076.444 3605 5825.556 10875.44 12820.22 10737.67 SMF 96 96 null [M]1+ null 73 1 320.2325 318.8354 321.6296 93476.45 75585.89 81354.11 55026.45 61092.11 54041.55 SMF 97 97 null [M]1+ null 73 1 320.2325 319.1757 321.2893 93476.45 75585.89 81354.11 55026.45 61092.11 54041.55 SMF 98 98 null [M]1+ null 100 1 320.404 319.3084 321.4996 9091.556 7437.222 8121.222 5811.556 6059.111 5877.889 SMF 99 null null [M]1+ null 170 1 320.5895 319.9172 321.2617 201 193.1111 2540.778 976.6667 1125.889 1303.778 SMF 100 null null [M]1+ null 175 1 320.7527 319.6155 321.8898 9186.556 6635.333 9068.333 8233.556 9497.667 10004.78 SMF 101 null null [M]1+ null 61 1 321.245 320.4562 322.0338 2445 1820.667 2492.444 2255.667 4373.222 1727.222 SMF 102 null null [M]1+ null 130 1 321.4542 320.5844 322.324 2204.444 1653 249.7778 270 2141.667 190.4444 SMF 103 null null [M]1+ null 71 1 322.3903 321.776 323.0045 2081.111 2450.222 2155.333 3164 3244.111 498.6667 SMF 104 null null [M]1+ null 83 1 322.4013 321.2393 323.5633 10467.11 7706.889 13363.78 175.5556 206.4444 204.3333 SMF 105 null null [M]1+ null 75 1 322.678 321.8063 323.5497 7624.667 7839.889 4328 3830.556 8690.444 7284 SMF 106 null null [M]1+ null 163 1 325.71 324.307 327.113 4128.667 3152 3825.222 297.2222 123.7778 225 SMF 107 null null [M]1+ null 72 1 325.8845 324.8262 326.9428 38760.11 1162.111 36693.45 10688.11 11181 6809 SMF 108 108 null [M]1+ null 73 1 325.965 324.6039 327.3262 427406.2 316951.7 411763.2 82449.66 85539.78 57705.55 SMF 109 null null [M]1+ null 71 1 326.9443 326.2167 327.672 4509.111 5705.333 4538.333 7813.667 7743.333 6139.778 SMF 110 null null [M]1+ null 147 1 327.304 326.6832 327.9248 7130.111 6939.222 4892.111 4266.222 5496 4990.556 SMF 111 null null [M]1+ null 171 1 327.8284 326.9285 328.7283 1462.667 1507.333 898.3333 1101.444 1386.222 4745.778 SMF 112 null null [M]1+ null 147 1 329.9215 328.8481 330.9949 48246.33 39474.67 48280.78 15175.67 20149.89 16749.45 SMF 113 null null [M]1+ null 149 1 330.2753 329.3791 331.1716 3553.333 2994.333 3542 1240.667 1474 212.4444 SMF 114 null null [M]1+ null 171 1 330.35 329.2211 331.4789 12936.11 11151.22 13082.22 4384 5318.556 528.5555 SMF 115 null null [M]1+ null 73 1 330.624 329.935 331.313 42315.33 34171.67 42407.89 73342.11 77155.66 66902.66 SMF 116 null null [M]1+ null 210 1 331.3322 330.3223 332.3421 3312.111 1329.889 2761.111 5205.556 10140.56 6539.889 SMF 117 null null [M]1+ null 69 1 331.454 330.3376 332.5704 105575.3 84918.89 103672.4 31174.33 30978.45 26227.45 SMF 118 null null [M]1+ null 89 1 333.745 333.098 334.392 1695.111 481.1111 1663.111 205 293.5555 313 SMF 119 null null [M]1+ null 73 1 333.8388 333.0062 334.6715 16588.45 12989.56 30192.78 10011.33 10775.11 9388.556 SMF 120 null null [M]1+ null 105 1 334.0436 333.1773 334.9099 2470.333 1931.111 3041.111 1927.778 352.6667 3240 SMF 121 null null [M]1+ null 76 1 336.567 335.588 337.546 6600.778 505.1111 6864.889 13440.67 13428.33 7501.778 SMF 122 null null [M]1+ null 158 1 337.2973 336.5448 338.0498 34813.55 445.4445 391 19289.55 19922.11 17720.78 SMF 123 null null [M]1+ null 299 1 337.3305 335.449 339.212 879115.1 808269.8 869212.7 1050848 1043272 853958.4 SMF 124 124 null [M]1+ null 73 1 337.337 336.2347 338.4393 1170171 1949911 1869211 2553736 2670557 1728227 SMF 125 null null [M]1+ null 181 1 337.4698 336.3508 338.5888 70984.45 72661.11 71379.78 108850.2 112892.6 79599.45 SMF 126 null null [M]1+ null 303 1 337.53 336.1525 338.9075 5898.222 5415.111 5833.889 7283.667 183 5738.222 SMF 127 null null [M]1+ null 174 1 337.5562 336.4773 338.6351 21549 17545.45 17216.33 18724.89 264 282.2222 SMF 128 128 null [M]1+ null 119 1 337.8503 337.0702 338.6305 56409.45 58389.67 55651.89 789.2222 730.3333 986.3333 SMF 129 null null [M]1+ null 147 1 339.1315 338.5172 339.7458 16056.44 18001.55 15228.56 6607.444 3992.222 5998.222 SMF 130 null null [M]1+ null 69 1 339.5327 338.5753 340.4901 58184.67 42766.89 62289.33 15650.22 13940.33 12984 SMF 131 null null [M]1+ null 91 1 339.92 339.1728 340.6673 3498.667 720.3333 4280.667 1912.222 1922 1674.667 SMF 132 null null [M]1+ null 76 1 339.9283 339.0983 340.7583 5485.778 4296.222 5824.444 1022.111 1983.444 1042.111 SMF 133 null null [M]1+ null 75 1 341.3012 340.6936 341.9088 7966.444 6621.111 9035.223 9333.333 9498.444 8594.444 SMF 134 null null [M]1+ null 119 1 342.3105 341.5634 343.0576 1924.667 1794.889 2041.111 1477.222 1474 1522.667 SMF 135 null null [M]1+ null 91 1 342.875 342.1392 343.6108 1866 1459.111 1908 588 586.4445 753.3333 SMF 136 136 null [M]1+ null 73 1 344.64 343.677 345.603 47119.22 35467.78 41925.89 24957.45 27331.55 23310.45 SMF 137 null null [M]1+ null 69 1 345.099 344.5845 345.6135 6279.222 4357.111 6304.444 2753.556 1897.556 2144.222 SMF 138 null null [M]1+ null 73 1 347.6943 346.6043 348.7843 873568.8 789072.1 565678.7 658837.1 562628.8 310466.7 SMF 139 139 null [M]1+ null 83 1 347.8438 346.8478 348.8398 11456.89 9394.111 10311 14329.56 10870.56 8873.444 SMF 140 null null [M]1+ null 155 1 348.029 347.4771 348.5809 1434.556 1139.556 1340.444 234.3333 193.6667 1358 SMF 141 141 null [M]1+ null 180 1 348.1647 347.4618 348.8675 130 129.7778 130.6667 2955.222 2393.222 2946.111 SMF 142 142 null [M]1+ null 147 1 349.3688 347.6922 351.0454 1474437 1231644 124863.2 1518085 1461522 1238295 SMF 143 143 null [M]1+ null 174 1 349.6475 348.1756 351.1194 289172.3 232538.9 265559.4 102669.2 93091.55 171706.7 SMF 144 144 null [M]1+ null 73 1 349.88 348.834 350.926 1066516 997564.9 1064542 1175663 1124867 910260.4 SMF 145 null null [M]1+ null 76 1 349.9353 349.0694 350.8012 601729.4 509288 594771.7 709976.3 690244.9 491296.8 SMF 146 146 null [M]1+ null 160 1 350.046 348.818 351.274 10475.44 9141.777 10171.56 237.3333 9506.333 8287.556 SMF 147 147 null [M]1+ null 147 1 350.1208 349.0791 351.1624 1474345 1231644 1437896 1518085 1461570 1238295 SMF 148 148 null [M]1+ null 79 1 350.232 349.6908 350.7732 20865.45 117 23909 6249.889 4373.222 7733.222 SMF 149 null null [M]1+ null 129 1 350.793 350.0987 351.4873 4100.111 3055.889 4143.444 1959.556 2250.778 407.7778 SMF 150 null null [M]1+ null 191 1 350.898 350.151 351.645 2544.778 1032.111 2813.333 163.1111 88.22222 183 SMF 151 null null [M]1+ null 144 1 351.291 350.5855 351.9965 1032.444 893.2222 398.3333 2554 153.8889 153.8889 SMF 152 null null [M]1+ null 69 1 351.374 350.472 352.276 4693.667 4305.444 4845.889 10169.56 10529.56 9382.556 SMF 153 null null [M]1+ null 73 1 352.1652 351.5677 352.7627 21531.89 16112.33 22634.67 10377 10276.11 10442.89 SMF 154 null null [M]1+ null 135 1 352.6247 351.623 353.6263 408.4445 356.6667 422.8889 6185.778 6096.444 6481.444 SMF 155 155 null [M]1+ null 73 1 353.908 353.1305 354.6855 59282.67 39004.11 53358.89 11791.33 13753 13601.78 SMF 156 null null [M]1+ null 89 1 355.192 354.5778 355.8062 3097.667 2762.222 3110.444 169 308.2222 877.8889 SMF 157 null null [M]1+ null 148 1 355.242 354.462 356.022 2375.667 1918.444 434.3333 270.1111 215.2222 315.6667 SMF 158 null null [M]1+ null 100 1 355.3137 354.6387 355.9887 2060.222 1575.444 1765 489.6667 853.5555 516.5555 SMF 159 null null [M]1+ null 75 1 356.6778 355.8893 357.4662 8970.444 7212.556 9321.889 6909.889 1370.222 2947.222 SMF 160 null null [M]1+ null 196 1 356.9685 356.0845 357.8525 2082 1962.444 2382.333 98 125.7778 1816.889 SMF 161 null null [M]1+ null 67 1 357.682 356.8741 358.4898 1281.333 1028.333 1445.222 522.2222 666.5555 786.5555 SMF 162 null null [M]1+ null 73 1 358.3128 357.0179 359.6078 492344 276957.4 699767.3 101362.3 126161.1 164130.2 SMF 163 null null [M]1+ null 79 1 359.707 358.888 360.526 23335.78 12705 24945.55 2521.111 2465.778 13896.11 SMF 164 null null [M]1+ null 135 1 359.829 358.5452 361.1128 314.6667 282 400.3333 20213.33 19961.11 21966.67 SMF 165 null null [M]1+ null 248 1 360.869 360.064 361.674 1162.111 111.4444 1191.889 1039.333 934 1351.111 SMF 166 166 null [M]1+ null 73 1 360.9799 359.9562 362.0035 187343 142668.6 182420.2 152459.1 147989.6 153209 SMF 167 null null [M]1+ null 79 1 362.153 361.6935 362.6125 24678.45 13145.11 24075.89 9263.111 3055.889 693.5555 SMF 168 168 null [M]1+ null 73 1 362.933 361.7544 364.1117 1513536 1521659 1626123 1833252 2127514 1781476 SMF 169 null null [M]1+ null 75 1 363.4005 362.8029 363.9981 227468.8 207870.7 224114.3 266538.6 308672 246602.4 SMF 170 170 null [M]1+ null 73 1 363.7242 362.7878 364.6606 1694960 1521659 1558075 40936 2128318 1782535 SMF 171 null null [M]1+ null 79 1 363.8683 363.47 364.2667 30698.89 5559.556 30344.33 5116.556 3458.778 17837.89 SMF 172 172 null [M]1+ null 73 1 365.8268 364.8973 366.7564 95695.11 53339.22 100247.1 42109.11 45440.55 46716.22 SMF 173 null null [M]1+ null 74 1 366.754 366.0735 367.4345 8758.223 5118 9296 4079.667 1056.222 1737.556 SMF 174 174 null [M]1+ null 101 1 366.9035 366.0984 367.7086 4306.778 2965.556 4761.889 442.6667 2143 34546 SMF 175 175 null [M]1+ null 73 1 367.4868 366.8561 368.1176 14861.89 52555.78 13322.44 12160.89 11705.89 14388.56 SMF 176 null null [M]1+ null 141 1 367.7473 366.9726 368.5221 1781.667 1381.222 1654.778 1297.667 1456.667 2959.222 SMF 177 null null [M]1+ null 247 1 369.5732 368.7182 370.4281 5546.778 4817.667 5887.556 3016.667 3536.889 3640.444 SMF 178 null null [M]1+ null 177 1 370.021 368.942 371.1 1922.778 119.1111 1827.778 7033.444 7735.667 10390.56 SMF 179 179 null [M]1+ null 73 1 370.2373 368.8208 371.6539 543544.6 353621 527185.4 259985.3 252441.4 224084.7 SMF 180 180 null [M]1+ null 147 1 370.4473 369.7375 371.157 53985.67 37990.55 53023.11 25292.67 1454.333 24706 SMF 181 null null [M]1+ null 83 1 375.9197 375.1174 376.722 2589.778 234.1111 2508.778 749.1111 870.4445 484 SMF 182 182 null [M]1+ null 147 1 375.967 375.245 376.689 9662.223 7285.556 11062 971.3333 1110.667 2589 SMF 183 183 null [M]1+ null 73 1 375.975 375.4605 376.4895 48094.22 1593.333 51402.22 17002.22 19814.11 19779.67 SMF 184 184 null [M]1+ null 73 1 376.191 375.2366 377.1454 47967.33 39494.89 47140.33 16957.55 19814.11 19712 SMF 185 null null [M]1+ null 91 1 376.5063 375.5891 377.4234 18411 17967.67 17759.45 6363.667 463.6667 7492.333 SMF 186 null null [M]1+ null 101 1 379.0795 378.4155 379.7435 1455.889 384.1111 1361.667 1035.667 986.3333 1084.333 SMF 187 187 null [M]1+ null 73 1 380.214 379.3232 381.1049 283183.8 5449 3254.667 53696.45 49052.22 38929.67 SMF 188 null null [M]1+ null 205 1 381.2317 380.4072 382.0562 4550.111 3920 3403 750.7778 919.6667 1464.444 SMF 189 189 null [M]1+ null 73 1 382.7812 382.1145 383.4478 50209.11 20491.55 48698.33 14507.89 14524.33 18423.11 SMF 190 190 null [M]1+ null 73 1 383.7218 382.9941 384.4495 49892 29186.89 48237.45 14871.11 17355 18162.78 SMF 191 191 null [M]1+ null 218 1 384.4878 383.6977 385.2779 225.6667 246.5556 278.4445 101.4444 2705.778 1322.333 SMF 192 null null [M]1+ null 110 1 391.4297 390.6744 392.1851 384.5555 420.5555 1072.111 1722.222 1816.222 1943.889 SMF 193 null null [M]1+ null 73 1 391.8723 390.893 392.8517 87942.34 58257.11 82295.78 28169.45 31395.89 66295.66 SMF 194 194 null [M]1+ null 103 1 392.1603 391.2833 393.0374 4177.111 2917.111 4179.111 3888.222 4078.667 1054 SMF 195 null null [M]1+ null 71 1 393.3168 392.1741 394.4596 9987.889 5112.444 10658 9702.889 11918.56 13171.11 SMF 196 null null [M]1+ null 70 1 393.9474 393.2614 394.6333 3778.556 14201.67 4423 1217.333 1425.444 2188.889 SMF 197 197 null [M]1+ null 73 1 394.1023 393.1396 395.065 117567.6 71860 116799 29275.78 31277.45 28166.33 SMF 198 null null [M]1+ null 155 1 396.141 395.3508 396.9312 2426.222 1743.889 2021.778 877.8889 154 2281.111 SMF 199 199 null [M]1+ null 73 1 396.9574 395.9083 398.0065 430628.3 1978.556 426717.1 369049.8 278819.1 248938.6 SMF 200 200 null [M]1+ null 73 1 397.007 396.0522 397.9617 430628.3 266950.8 426168.4 369049.8 278819.1 248938.6 SMF 201 201 null [M]1+ null 73 1 397.2893 396.3265 398.2522 430945 267322.8 426717.1 5757.222 5428.889 248588.6 SMF 202 null null [M]1+ null 100 1 398.7668 397.999 399.5345 2692.889 1985 2662.889 219.4444 245.5556 1802.667 SMF 203 null null [M]1+ null 103 1 400.427 399.8209 401.0331 5903.333 955.5555 1317.778 1248.444 1258.222 1445.333 SMF 204 204 null [M]1+ null 73 1 401.0023 400.0451 401.9596 40912.89 24871.33 40288.55 8353.111 8321.223 8770.667 SMF 205 205 null [M]1+ null 75 1 401.2957 400.626 401.9653 5678.333 568.6667 5681.444 2756.556 2664 3110.111 SMF 206 null null [M]1+ null 191 1 401.6802 400.9 402.4605 1189.778 950.7778 1199.667 124.6667 47.11111 55.11111 SMF 207 null null [M]1+ null 102 1 402.679 401.7825 403.5755 31296.55 25673 34974 9515.333 7840.889 5978.889 SMF 208 null null [M]1+ null 75 1 403.011 402.2473 403.7747 18643 13560.33 21631.33 4353.556 19879.11 32158.45 SMF 209 null null [M]1+ null 98 1 403.465 402.7015 404.2285 8067.111 6506.444 9158 3387.889 4332.444 7508.444 SMF 210 null null [M]1+ null 100 1 404.3445 403.5504 405.1387 170725.6 98066.78 179708.9 80900.78 106362.7 184723 SMF 211 211 null [M]1+ null 73 1 405.8663 404.4885 407.2442 1666386 71406.11 1546182 1654860 1651991 1270100 SMF 212 212 null [M]1+ null 232 1 405.8718 404.5052 407.2385 308541.7 217165.8 306998.7 145639.9 147950.1 134314.9 SMF 213 213 null [M]1+ null 73 1 406.081 404.9554 407.2066 1652597 1411828 1546182 1655137 1651829 1268084 SMF 214 null null [M]1+ null 271 1 406.1705 404.5438 407.7972 378506.9 275442.2 384265.2 307076.9 305349.4 295991.4 SMF 215 null null [M]1+ null 270 1 406.2482 405.2688 407.2276 30861 21573.22 31165.11 23504.22 23069 23387 SMF 216 216 null [M]1+ null 75 1 406.7017 405.801 407.6025 237169.7 1003.667 150525.3 4968.556 178435.7 2441 SMF 217 217 null [M]1+ null 61 1 408.0355 407.4767 408.5943 5692.111 3422.444 5770 2610.778 2519.667 2787.778 SMF 218 null null [M]1+ null 69 1 408.345 407.847 408.843 4089.444 2834.222 3584.333 1654.111 13178.67 1531.111 SMF 219 null null [M]1+ null 176 1 408.478 407.7475 409.2085 4075.222 3327.556 4100.333 2072.778 2286.667 1964.333 SMF 220 null null [M]1+ null 79 1 409.308 408.6275 409.9885 22469.55 9560.333 23071.33 25235.22 26746.45 13460.78 SMF 221 221 null [M]1+ null 73 1 409.5019 407.7894 411.2143 1646943 1531764 1567609 1946935 2186650 1871415 SMF 222 222 null [M]1+ null 73 1 409.6402 409.006 410.2744 1612211 1532135 1567609 1946935 2186650 1871415 SMF 223 null null [M]1+ null 161 1 409.723 408.3742 411.0717 274363.8 222083.2 285521.4 287505.1 308468.7 279796.7 SMF 224 224 null [M]1+ null 292 1 410.4285 409.5526 411.3044 1298.667 993.6667 1278.667 147.6667 114.4444 641.6667 SMF 225 null null [M]1+ null 174 1 410.5363 409.9166 411.1561 14351.22 10142.89 12759.89 5272 4637.222 14162.33 SMF 226 226 null [M]1+ null 75 1 410.7357 410.1215 411.3499 257938.6 239274 254929.3 6814.444 8738.777 9604.111 SMF 227 null null [M]1+ null 150 1 411.1076 410.4834 411.7318 2506.444 1920.333 651.3333 1531.667 1473.667 1828.333 SMF 228 null null [M]1+ null 130 1 411.1395 410.2431 412.0359 14363.44 10120.11 13151.78 9659.333 8168.222 10177.89 SMF 229 null null [M]1+ null 185 1 412.1965 411.3141 413.0789 4121.556 2793.667 3971.667 1836 2017.111 3648.111 SMF 230 230 null [M]1+ null 81 1 412.495 411.8475 413.1425 2882.111 1768.222 2863.333 580.4445 1540.778 582.3333 SMF 231 null null [M]1+ null 199 1 412.9334 412.1199 413.7469 3663.444 2509.889 3847.556 213.8889 204.8889 2697.111 SMF 232 232 null [M]1+ null 70 1 412.9877 412.2849 413.6904 6327.111 3942 6642.111 3243.111 3242.111 3927 SMF 233 null null [M]1+ null 155 1 413.0597 411.9308 414.1885 12209.22 6984.889 12991.56 1850.444 2833.556 5958.556 SMF 234 234 null [M]1+ null 73 1 413.3473 412.473 414.2216 1073495 536391.4 39318.45 260911.4 273820.3 236608.1 SMF 235 235 null [M]1+ null 73 1 413.491 412.5285 414.4535 1073495 536391.4 1001666 264854.4 268993.2 242375.9 SMF 236 null null [M]1+ null 121 1 413.5463 412.528 414.5647 4659.667 294.4445 350.7778 3458.222 3720.111 7391.333 SMF 237 237 null [M]1+ null 73 1 413.9477 413.0679 414.8276 1073495 530654.3 992239.6 259094.2 273820.3 236608.1 SMF 238 238 null [M]1+ null 73 1 414.255 413.209 415.301 1063351 536391.4 1002184 264854.4 273820.3 242375.9 SMF 239 null null [M]1+ null 263 1 414.985 413.9312 416.0388 1647.222 1272.333 1811 101.8889 117 123.8889 SMF 240 null null [M]1+ null 83 1 415.7155 415.0016 416.4294 755.3333 527.7778 595.4445 2523.889 2398.222 2568.889 SMF 241 null null [M]1+ null 156 1 415.948 415.2757 416.6202 3850.333 3076.667 3842.444 788.4445 822.3333 1283.222 SMF 242 242 null [M]1+ null 73 1 416.0608 415.1245 416.9971 33854.89 519566.7 15176.44 23360.22 27245.78 36877.33 SMF 243 243 null [M]1+ null 73 1 416.758 415.9479 417.5681 33719.55 19607.22 31882.67 25108.45 27245.78 36877.33 SMF 244 244 null [M]1+ null 73 1 419.949 419.2768 420.6213 100423.8 5671.778 32440.11 33661.11 43692 68361.34 SMF 245 245 null [M]1+ null 73 1 420.0648 419.4091 420.7206 100423.8 46428.45 112905 32764 42665.89 72078 SMF 246 null null [M]1+ null 89 1 421.16 420.629 421.691 3379.889 2080.111 7097.222 3766.667 4765.222 5214.889 SMF 247 247 null [M]1+ null 185 1 421.2932 420.4301 422.1563 2668.778 168.1111 192.5556 1413.889 177.2222 1970.667 SMF 248 248 null [M]1+ null 73 1 421.3928 420.5917 422.1938 109493.6 61849.55 107592.9 56105.55 61177.33 68361.34 SMF 249 249 null [M]1+ null 73 1 421.4925 420.8146 422.1703 105135.6 46428.45 22276.45 56105.55 59581.22 27738.78 SMF 250 null null [M]1+ null 217 1 421.708 420.8572 422.5587 2915.111 2607.222 2744 2533.333 2905.556 2636.333 SMF 251 null null [M]1+ null 81 1 422.223 421.393 423.053 1696.778 1273.333 1724.667 208.6667 342.1111 283.2222 SMF 252 null null [M]1+ null 84 1 422.356 421.7915 422.9205 1900.556 2467.889 3152.556 1544.444 1407.556 1650.667 SMF 253 null null [M]1+ null 100 1 422.6963 421.8621 423.5304 5208.222 3324.333 5086.222 739.5555 3640.333 1644.556 SMF 254 254 null [M]1+ null 73 1 423.2584 422.4847 424.0321 28599.22 61849.55 30637.78 12535.33 12762.89 15870.56 SMF 255 null null [M]1+ null 146 1 423.5563 422.6932 424.4194 6216.111 2381.444 7414.778 1718.444 1872.556 3866.222 SMF 256 null null [M]1+ null 103 1 424.0653 423.2518 424.8788 8786 5872.222 8987 4652.333 4180.778 5962.444 SMF 257 null null [M]1+ null 217 1 424.6023 423.7058 425.4988 2284.222 2171.778 2148 179.2222 92 206.7778 SMF 258 null null [M]1+ null 117 1 425.3932 424.6586 426.1279 4615.556 745.7778 4322.444 1481.444 1864.222 3105 SMF 259 null null [M]1+ null 73 1 425.5483 424.6906 426.4061 246970.9 103856 242767.3 30034.89 50412 123417.2 SMF 260 null null [M]1+ null 211 1 427.9134 426.3862 429.4406 3914.111 3346.556 3988.222 4790.444 3826.111 3892 SMF 261 null null [M]1+ null 70 1 429.4604 428.196 430.7247 48293.89 35887.11 39464.67 17072 20006.45 38854.11 SMF 262 262 null [M]1+ null 73 1 430.1633 428.7938 431.5328 803321.3 452110.2 734518.7 507164.9 517591.1 487618.7 SMF 263 null null [M]1+ null 162 1 430.191 429.5935 430.7885 6176.667 4375.222 5568.667 4164.444 4254.556 4467.889 SMF 264 264 null [M]1+ null 246 1 430.6557 429.2832 432.0282 91706.78 66711.45 82395.34 317.3333 57741.11 60780.45 SMF 265 null null [M]1+ null 331 1 431.7345 431.0042 432.4647 1458.111 1264 1470.556 143.1111 186.2222 1044.444 SMF 266 null null [M]1+ null 100 1 431.7957 431.2645 432.3268 3837.111 2619.556 3558.444 1830.889 1270.333 2127.222 SMF 267 null null [M]1+ null 73 1 432.6863 431.6433 433.7294 358221 173580.7 385685.4 220264.1 240012.1 276010.1 SMF 268 null null [M]1+ null 328 1 432.8404 431.9141 433.7667 16416.11 10609.78 17456.89 4104.667 4796 155.1111 SMF 269 null null [M]1+ null 229 1 434.5983 433.623 435.5735 14607.22 10672.44 14332 9001.333 10146 14834.22 SMF 270 null null [M]1+ null 227 1 434.8443 433.9948 435.6938 2001.222 1485.889 1975.778 1392.333 1368.111 1898.444 SMF 271 null null [M]1+ null 333 1 435.1373 434.3848 435.8898 1579.667 269.1111 2159.333 1272 1586.333 288.1111 SMF 272 272 null [M]1+ null 73 1 435.1982 434.4898 435.9065 75528.45 41788.67 80270.34 35573.22 39764.45 64667.33 SMF 273 273 null [M]1+ null 140 1 435.4363 434.1497 436.7229 46477.22 40556.22 43557.55 12975.22 15148.56 15422.89 SMF 274 274 null [M]1+ null 218 1 436.089 435.3143 436.8637 9693.333 3149.556 5318.889 2408.778 3098.444 3094.889 SMF 275 275 null [M]1+ null 73 1 436.2055 435.4253 436.9858 192306.4 95501.11 217243.6 107082 136193.2 129382.6 SMF 276 null null [M]1+ null 217 1 436.316 435.1956 437.4364 10333.44 6552.778 11554.67 2863.111 3513.667 3566.889 SMF 277 null null [M]1+ null 103 1 436.7244 435.9641 437.4847 12322.22 7287.889 12476.33 5648.778 6352.778 6811.778 SMF 278 278 null [M]1+ null 103 1 438.4044 437.5944 439.2144 4253.667 2735 4500.667 2054.556 1959.333 2952.222 SMF 279 null null [M]1+ null 75 1 440.0123 439.3981 440.6266 6166.333 3708.556 5609.111 3215.333 3967.333 5533.889 SMF 280 280 null [M]1+ null 73 1 440.079 439.415 440.743 38105.55 23110 38257.89 15543.78 16622.67 26797.67 SMF 281 null null [M]1+ null 117 1 440.3665 439.6154 441.1176 5172 3598.556 5789.667 313.6667 388 5943 SMF 282 282 null [M]1+ null 73 1 442.3022 441.2298 443.3746 367361.9 231641 333674.1 184668.3 232345.7 312585 SMF 283 283 null [M]1+ null 73 1 442.641 441.1856 444.0963 367361.9 231641 333674.1 184668.3 232345.7 312585 SMF 284 null null [M]1+ null 217 1 442.641 441.7445 443.5375 2123 1282.778 1965.444 88.66666 104.4444 102.6667 SMF 285 285 null [M]1+ null 73 1 444.9384 444.1914 445.6854 15166.11 9712.444 15500.11 5912.889 6797.889 8482.667 SMF 286 null null [M]1+ null 103 1 445.164 444.417 445.911 2948.111 1855.111 2707.778 181.8889 259.6667 1845.556 SMF 287 287 null [M]1+ null 73 1 447.6375 446.8075 448.4675 62409.11 32276 59778 13412.78 14121.67 26517 SMF 288 null null [M]1+ null 103 1 447.7203 446.9013 448.5393 4685.222 2867.778 4883 678.1111 384.5555 4114.333 SMF 289 null null [M]1+ null 117 1 447.787 447.073 448.501 2083.889 1136.556 1859.111 714.4445 830.5555 980.3333 SMF 290 null null [M]1+ null 243 1 447.9307 446.9625 448.8988 11512.78 7642.778 11292 2726.333 142.6667 211.4444 SMF 291 291 null [M]1+ null 73 1 448.0456 447.219 448.8722 62409.11 32276 59778 13412.78 20733 34130.33 SMF 292 null null [M]1+ null 133 1 448.628 447.8976 449.3584 5017.222 3442.667 5538.778 2074.556 2070 2720.111 SMF 293 null null [M]1+ null 89 1 449.2557 448.5917 449.9197 4154.222 2477.222 4490.667 2823.889 33886.33 4206.667 SMF 294 null null [M]1+ null 84 1 449.274 448.5868 449.9612 1952.667 455.6667 2350.333 1976.333 1913.667 2445.778 SMF 295 null null [M]1+ null 193 1 450.155 449.3362 450.9738 93.77778 149.7778 97 58522.22 59623.78 78231.78 SMF 296 null null [M]1+ null 133 1 451.3503 450.5011 452.1996 9778 6650.222 11049.67 3530.444 3884.111 5557 SMF 297 null null [M]1+ null 200 1 451.4388 450.6836 452.1941 1200.889 792 1482.111 197.6667 138.1111 1576.222 SMF 298 298 null [M]1+ null 73 1 451.4552 450.2725 452.638 55560.67 32347 62736.67 21759.89 21901.22 33739.33 SMF 299 299 null [M]1+ null 204 1 451.5607 450.7418 452.3795 1465.333 1186.667 1339.444 243.4444 392.6667 353.1111 SMF 300 null null [M]1+ null 117 1 452.6005 452.0151 453.1859 4879 2482.667 5427.444 2520.444 2570.778 3032 SMF 301 301 null [M]1+ null 129 1 452.8885 452.0695 453.7075 2533.778 579.5555 2684.778 840.8889 1271.889 906 SMF 302 302 null [M]1+ null 73 1 453.298 452.5576 454.0384 50651.55 27147.33 51291.55 21477 18913.33 31314.67 SMF 303 303 null [M]1+ null 133 1 453.8424 453.0821 454.6027 4246.111 2596.111 4610.111 1522.667 1338.889 2172.111 SMF 304 304 null [M]1+ null 73 1 454.3605 453.5277 455.1932 198936.1 27147.33 48091.78 37809.45 43071.78 58648.45 SMF 305 305 null [M]1+ null 147 1 454.781 453.89 455.672 15195.56 10711.44 15335.89 3735.667 4685.889 6939.222 SMF 306 null null [M]1+ null 227 1 454.925 454.0785 455.7715 2741.889 166.7778 2520 969.2222 1159.333 1611 SMF 307 null null [M]1+ null 128 1 455.0412 454.2903 455.7922 2017.778 1670.889 1885.111 787.2222 969.8889 1424.333 SMF 308 null null [M]1+ null 156 1 455.1904 454.3205 456.0603 2310.444 2207.778 2006.889 211.4444 1238.889 1632.667 SMF 309 309 null [M]1+ null 73 1 456.214 455.6414 456.7866 46535.33 27597.78 48811.78 6100.778 7424.222 9405.667 SMF 310 310 null [M]1+ null 73 1 456.662 456.0535 457.2705 46535.33 27597.78 48811.78 52326.33 57163.11 75831.66 SMF 311 311 null [M]1+ null 73 1 457.4037 456.5156 458.2917 75616.78 42489.55 86178 52123.67 57216.33 75830.45 SMF 312 null null [M]1+ null 91 1 457.5212 456.8107 458.2317 671 182.3333 372.1111 1302 1466.444 1888.889 SMF 313 313 null [M]1+ null 73 1 460.0545 458.7847 461.3242 1312229 806713.4 1321755 1052503 1104448 1052581 SMF 314 314 null [M]1+ null 174 1 460.0708 458.6184 461.5233 1024935 702320.1 1024087 798274.9 846914.8 947553.3 SMF 315 315 null [M]1+ null 84 1 460.1813 458.9667 461.3959 12649.89 6714.667 12533.11 8025.111 8602.556 8450.444 SMF 316 null null [M]1+ null 172 1 460.3448 459.0832 461.6063 25588.22 17144.11 25576 18843.33 20032.89 22222.22 SMF 317 317 null [M]1+ null 73 1 460.536 459.233 461.839 1307567 806713.4 1321755 1052503 1104448 1053313 SMF 318 318 null [M]1+ null 89 1 460.6463 459.3903 461.9023 48117.55 26757.78 48960.45 12730.11 14053.78 16213.11 SMF 319 null null [M]1+ null 69 1 460.735 460.021 461.449 6436.889 3830.889 6542.667 1064.222 1198 1709.556 SMF 320 320 null [M]1+ null 79 1 460.735 459.8385 461.6315 6354.333 6555.111 8370.223 5821 5047 12590.89 SMF 321 321 null [M]1+ null 357 1 460.7958 459.8579 461.7338 11956.11 10878.33 12458 8344.111 9973.556 9729.223 SMF 322 322 null [M]1+ null 299 1 460.8676 459.7321 462.0031 19524.33 17278.67 20275.33 13666.89 16591.33 16042.33 SMF 323 323 null [M]1+ null 101 1 461.1997 459.8939 462.5055 42468 25848.55 2392.667 1744.333 1198.667 34101.22 SMF 324 null null [M]1+ null 129 1 462.6603 461.7972 463.5235 3651 2587.667 3570.667 2506.556 2859.889 3572.667 SMF 325 325 null [M]1+ null 73 1 462.8485 461.8913 463.8058 131496.2 73789 126212.1 77009.11 86904 123853.7 SMF 326 null null [M]1+ null 89 1 463.5178 462.6685 464.3671 5851.556 3558.889 5942 3863.556 3542.889 5766.444 SMF 327 327 null [M]1+ null 73 1 465.8253 464.6136 467.0371 373527.9 254133.4 317016.3 101019.7 117262.9 181585.9 SMF 328 328 null [M]1+ null 89 1 466.246 465.5101 466.9819 6185.667 3804.667 5896.889 1858.889 1991.222 3223.444 SMF 329 329 null [M]1+ null 73 1 467.7453 466.7935 468.6971 84526.11 53828.22 85261.22 30859.33 38257.11 42442 SMF 330 null null [M]1+ null 100 1 467.793 466.9199 468.6661 6007.222 5534.667 6681.889 4401.667 5298.556 6003.111 SMF 331 null null [M]1+ null 174 1 468.4205 467.5157 469.3252 2891.222 3475.444 4031.889 600 608.6667 909.7778 SMF 332 null null [M]1+ null 114 1 468.8107 468.047 469.5745 2647.111 2476.667 2705.667 183.8889 161.2222 130.8889 SMF 333 333 null [M]1+ null 204 1 470.4294 469.4965 471.3623 7971.889 259.7778 8086.556 4016.778 4567.778 5336.444 SMF 334 334 null [M]1+ null 73 1 470.6395 469.7348 471.5442 36489.33 21878.45 38167.45 18793.45 19831.89 23256.67 SMF 335 null null [M]1+ null 250 1 471.724 470.9934 472.4546 1377 1117.222 2038.778 124.3333 98.55556 128.4444 SMF 336 null null [M]1+ null 103 1 473.0687 472.4682 473.6691 1893.889 1222.556 1685 1708.778 1886 1895.667 SMF 337 337 null [M]1+ null 73 1 473.9263 473.185 474.6677 80819.11 44144.33 88421 29662.45 24690.22 25562.67 SMF 338 338 null [M]1+ null 73 1 475.5143 474.7895 476.2392 251084.8 134218.9 271019.2 46191.67 63838 117779.9 SMF 339 339 null [M]1+ null 73 1 476.4605 475.9956 476.9254 94163.89 50261.11 86854.89 24668.67 23744.89 57863.89 SMF 340 340 null [M]1+ null 73 1 476.6817 476.2058 477.1575 94163.89 50261.11 86854.89 16028.22 17986.89 57863.89 SMF 341 341 null [M]1+ null 73 1 477.6613 477.0416 478.2811 46847.78 25078.55 44481.11 16028.22 17986.89 20990.11 SMF 342 null null [M]1+ null 103 1 477.8437 477.1909 478.4965 3451 2102.889 3490.889 1791.111 147.4444 305 SMF 343 343 null [M]1+ null 73 1 480.2012 479.6284 480.774 12856.22 7533.778 16820.78 7932.556 9564.889 13942.11 SMF 344 null null [M]1+ null 147 1 480.456 479.8585 481.0535 2027.889 172.6667 2535.222 918.7778 533 918.8889 SMF 345 345 null [M]1+ null 103 1 481.0697 480.4139 481.7254 3665.889 2212.556 3856.222 1922.889 1958.556 2555 SMF 346 null null [M]1+ null 70 1 481.2126 480.5818 481.8434 5922.444 4398.111 5603.333 2150.778 2314.667 4129.333 SMF 347 347 null [M]1+ null 73 1 481.3798 480.7381 482.0215 15608.56 9232.777 16467.89 5038 4003.889 427001.9 SMF 348 null null [M]1+ null 79 1 482.315 481.875 482.7551 6718.333 1543.444 7327.333 4168.667 3359.667 7073.222 SMF 349 null null [M]1+ null 95 1 482.3978 481.5624 483.2332 8148.111 5377.778 8431.777 5624.111 6622.444 9522 SMF 350 350 null [M]1+ null 173 1 482.8018 481.9414 483.6624 3507.222 3214.111 170.5556 7460.222 13220.78 4342.333 SMF 351 null null [M]1+ null 157 1 483.1337 482.2097 484.0577 3498.667 2926 5274.778 640 13253.11 649.4445 SMF 352 null null [M]1+ null 75 1 483.1392 482.1489 484.1295 527835 285079.2 592857.4 334561.3 354761.3 466557.8 SMF 353 null null [M]1+ null 128 1 484.904 484.057 485.751 1812.778 1321.667 1964.111 821 362.8889 1869.444 SMF 354 null null [M]1+ null 191 1 485.2098 484.7018 485.7178 4201.556 2123 4282.667 2560.444 2499 3992.444 SMF 355 355 null [M]1+ null 73 1 485.3525 484.4368 486.2683 390836.3 198195.2 390427.1 148477 172636.3 445976.3 SMF 356 null null [M]1+ null 275 1 485.8587 484.9747 486.7427 2129.667 180.3333 2188.778 914.3333 922.1111 1504.556 SMF 357 357 null [M]1+ null 157 1 486.238 485.433 487.043 3535.444 2261.667 3519.667 1937 610.8889 2892.667 SMF 358 358 null [M]1+ null 73 1 486.3518 485.3691 487.3345 393402.7 203025.1 388445 148477 175997.7 447501.7 SMF 359 359 null [M]1+ null 117 1 486.7305 485.834 487.627 21006.55 12300.33 21009 1483.444 10540.67 2442.111 SMF 360 360 null [M]1+ null 73 1 486.805 486.0374 487.5726 393402.7 205645.9 390427.1 43597.33 51186.45 57031.89 SMF 361 null null [M]1+ null 205 1 486.963 486.1 487.826 9273.667 6163.333 8966.667 597 773.4445 1326.889 SMF 362 null null [M]1+ null 188 1 487.1012 486.2408 487.9616 6638.222 3794.111 7537 2379.111 3332.889 7473.444 SMF 363 null null [M]1+ null 81 1 487.577 486.8908 488.2632 2227.667 738.3333 2411.778 1370 1684 2496.778 SMF 364 null null [M]1+ null 82 1 487.959 487.3035 488.6145 2440.111 1574.556 2604.444 458.1111 442.5555 638.5555 SMF 365 365 null [M]1+ null 73 1 488.4013 487.74 489.0627 50666.89 28413.22 57091.45 39211.78 49357.67 54323.67 SMF 366 null null [M]1+ null 129 1 488.446 487.699 489.1931 3105.111 2423.556 3822.556 3121.556 4023.778 4395.556 SMF 367 null null [M]1+ null 79 1 489.9507 489.3573 490.5443 8116 850 9459.223 4842.778 3846.333 1777.778 SMF 368 null null [M]1+ null 172 1 490.017 489.0542 490.9798 6068.444 267.3333 6230 5373 5535.111 5312.111 SMF 369 369 null [M]1+ null 73 1 490.211 489.3368 491.0851 1670740 1457568 1669964 1771663 1893040 1759610 SMF 370 370 null [M]1+ null 133 1 490.382 489.436 491.3281 117849.7 90907 117767 104547.6 111918.3 15061.33 SMF 371 371 null [M]1+ null 73 1 490.3958 489.6787 491.1129 1693681 1461626 1722016 115233.6 1891812 1758779 SMF 372 null null [M]1+ null 75 1 490.4224 489.9577 490.8871 130688.1 109995 135456.7 23793.11 148308.1 127788.2 SMF 373 null null [M]1+ null 163 1 490.626 489.8235 491.4285 35116.22 26475.55 35382.67 2474 2304.889 3719.333 SMF 374 374 null [M]1+ null 147 1 490.6537 489.9592 491.3481 465615 352721.1 469467.3 27169.45 24579.11 448461.3 SMF 375 null null [M]1+ null 66 1 490.748 490.416 491.08 9288.777 7408.556 9960.556 1129 1220.111 2189.556 SMF 376 376 null [M]1+ null 133 1 491.0573 490.3158 491.7989 117673.4 90907 18391.22 9185.777 9563.223 15143.22 SMF 377 377 null [M]1+ null 205 1 491.5335 491.0273 492.0397 16301.44 10859.67 14572.44 4584.444 4781 11270.78 SMF 378 null null [M]1+ null 213 1 493.636 492.8725 494.3995 1337.778 92.88889 1091.222 750.6667 977.1111 308.2222 SMF 379 379 null [M]1+ null 117 1 493.669 492.9247 494.4133 578.8889 367 558.7778 37702.22 472.8889 606.8889 SMF 380 380 null [M]1+ null 228 1 494.2835 493.4532 495.1138 2198.778 2258.889 1857.444 297.8889 373 406.7778 SMF 381 381 null [M]1+ null 117 1 494.3497 493.2957 495.4037 40602.89 620.8889 38864.45 37702.22 35597.89 56399.22 SMF 382 null null [M]1+ null 104 1 494.4 493.2715 495.5285 771.8889 638.1111 53740.33 33760.89 35784.22 49489.45 SMF 383 null null [M]1+ null 244 1 494.5545 493.4202 495.6889 11071.78 8387.889 10113.78 12021 10877 16712.78 SMF 384 384 null [M]1+ null 73 1 494.7813 493.5391 496.0236 643381 345005.9 646825.4 383367 397067.7 636362.4 SMF 385 385 null [M]1+ null 73 1 496.026 495.1377 496.9142 644381.6 345005.9 647795.7 148910.1 149908.4 216907.1 SMF 386 386 null [M]1+ null 154 1 497.2657 496.2476 498.2838 1675.667 1621 1419.778 576.6667 766.4445 1068 SMF 387 387 null [M]1+ null 118 1 497.3103 496.6018 498.0188 2821.556 1596.111 2715.556 1181.333 100.3333 169.7778 SMF 388 388 null [M]1+ null 174 1 498.2563 497.6284 498.8842 5665.111 3899.222 5714.667 2772.889 3902.667 6374.778 SMF 389 null null [M]1+ null 161 1 499.7648 498.8584 500.6712 2707.222 1850.889 2716.111 3545.111 3583.556 5282.333 SMF 390 390 null [M]1+ null 73 1 499.8223 498.9093 500.7353 257884.7 149029.3 261904.4 316569.4 292291.9 483540.6 SMF 391 391 null [M]1+ null 204 1 500.6575 499.7112 501.6038 10541.33 7635 10341.78 269.5555 313.1111 373.8889 SMF 392 392 null [M]1+ null 140 1 500.8295 500.0852 501.5738 3987 2661.556 3761.222 1720.778 1661.556 2020.556 SMF 393 393 null [M]1+ null 74 1 501.2058 500.5044 501.9072 4111.111 2197.111 3666.333 2556.778 5098.111 3157.111 SMF 394 null null [M]1+ null 86 1 501.3823 500.7903 501.9743 650.4445 387 619.3333 177.6667 272.6667 402.3333 SMF 395 395 null [M]1+ null 73 1 501.803 501.1306 502.4754 36059.67 19785.45 34058.33 8655.111 12219.22 11589.22 SMF 396 null null [M]1+ null 70 1 502.7165 502.0528 503.3803 1890 1087 2090 429.8889 460.2222 416.7778 SMF 397 null null [M]1+ null 129 1 503.5047 502.7991 504.2104 1896.444 400.8889 2099 1065.889 584.1111 2317.778 SMF 398 398 null [M]1+ null 73 1 503.8814 503.1577 504.6051 22704.45 15921 31953.45 12693.22 14472.11 23693 SMF 399 399 null [M]1+ null 73 1 503.9833 503.2475 504.7192 22704.45 7528.444 31953.45 12693.22 14472.11 23693 SMF 400 null null [M]1+ null 204 1 504.1219 503.3362 504.9076 2600.778 2201.889 3384.667 1376.778 1653.444 2370.333 SMF 401 null null [M]1+ null 191 1 504.592 503.7508 505.4332 2019.556 1571.444 2305.889 145.8889 131.3333 171.2222 SMF 402 null null [M]1+ null 149 1 508.886 508.0866 509.6855 5145.889 3836.778 5757.111 1563.556 1426.111 1935.667 SMF 403 403 null [M]1+ null 73 1 510.455 509.5884 511.3216 40310.11 22149.67 40728.78 13492.89 13907.33 22418.55 SMF 404 null null [M]1+ null 117 1 510.8335 509.9702 511.6967 2109 572.3333 2000.667 318.5555 441.8889 524.1111 SMF 405 null null [M]1+ null 73 1 513.1312 512.4872 513.7752 19651.55 8789.556 20954.33 5239.333 5684.889 11664.22 SMF 406 null null [M]1+ null 174 1 513.257 512.46 514.054 3226.556 2501.444 3387.222 140.4444 1310.889 968.3333 SMF 407 null null [M]1+ null 206 1 515.5315 514.7346 516.3285 1224.889 841.6667 216 142.2222 127.2222 1096 SMF 408 null null [M]1+ null 75 1 517.945 517.4206 518.4694 1769.222 987.5555 2944.667 3105.889 3571.556 6159 SMF 409 null null [M]1+ null 79 1 518.436 517.8715 519.0005 3055.222 1446.444 3338.222 1586.556 1591.667 2006 SMF 410 null null [M]1+ null 117 1 519.366 518.5939 520.138 2572.333 2041.222 2847.333 569.2222 924 823.7778 SMF 411 null null [M]1+ null 223 1 519.532 518.7433 520.3207 1224 1274 1628.111 121.7778 128.1111 136.5556 SMF 412 412 null [M]1+ null 75 1 522.3318 521.2031 523.4606 460989.1 262245.7 502754.3 327103.1 360298.9 436466.8 SMF 413 413 null [M]1+ null 204 1 522.7941 521.9891 523.599 3936.333 3280.889 3857.444 3450 3693 3461.222 SMF 414 414 null [M]1+ null 73 1 524.191 523.3665 525.0155 236243.1 149889.9 233108.4 95052.45 115788.2 139978.4 SMF 415 415 null [M]1+ null 73 1 524.3848 523.4634 525.3063 236243.1 148183 230993.1 95189.45 114376.3 140766.1 SMF 416 416 null [M]1+ null 75 1 524.44 523.6127 525.2672 41803.55 24266.89 41409.22 24412.89 26769.67 38948.89 SMF 417 417 null [M]1+ null 73 1 524.5784 523.7151 525.4415 238215.9 8806.777 230993.1 96474.78 383323.8 142357.1 SMF 418 418 null [M]1+ null 204 1 526.8195 525.9396 527.6994 1688.667 1320 1862.333 1176 1204.222 1568.111 SMF 419 419 null [M]1+ null 73 1 528.579 527.9897 529.1683 16008.33 11859.44 18314.78 2380.667 2189.556 4365.111 SMF 420 null null [M]1+ null 321 1 529.0937 528.2305 529.9568 1588.333 1813.889 1825.111 949.3333 941.8889 961.4445 SMF 421 421 null [M]1+ null 73 1 529.9512 528.7172 531.1852 1266746 703737.8 1332319 425519.4 439806.2 492483.8 SMF 422 null null [M]1+ null 61 1 530.554 529.6905 531.4175 5893.111 3006.444 6034 322.2222 348.8889 312.3333 SMF 423 423 null [M]1+ null 73 1 532.1479 531.0277 533.2682 145348.6 77070.22 150710.1 68135.89 66740.89 93573.11 SMF 424 424 null [M]1+ null 73 1 532.209 531.0497 533.3682 145348.6 77070.22 150569.1 68135.89 66740.89 93573.11 SMF 425 null null [M]1+ null 75 1 532.3272 531.517 533.1374 11547.56 6355.556 12423.67 5643.778 6061 7430.222 SMF 426 null null [M]1+ null 204 1 541.7983 541.1981 542.3986 4491.333 3525.778 4490.111 1986.667 2252 2013.333 SMF 427 null null [M]1+ null 73 1 542.9823 542.3629 543.6018 23258.45 9519.667 23231.33 8358 11203.44 10576.78 SMF 428 null null [M]1+ null 101 1 544.412 543.5954 545.2286 4169.111 2838.889 4193.444 2234.556 2737.667 1590.889 SMF 429 null null [M]1+ null 75 1 545.3947 544.8582 545.9312 5995.778 4242.222 6101.778 4269.333 4834.889 6341.111 SMF 430 430 null [M]1+ null 143 1 545.594 544.6561 546.5319 5853.667 4597.889 6046.333 4565.222 4987.111 6681.444 SMF 431 431 null [M]1+ null 73 1 550.6538 549.7043 551.6033 21917.55 13801.33 22711.22 13833.78 12800.67 18039.89 SMF 432 null null [M]1+ null 147 1 550.798 549.9474 551.6487 3123.778 2339.111 3022 524.5555 541.2222 2705.222 SMF 433 433 null [M]1+ null 79 1 553.3048 552.57 554.0396 7147.889 666 1276.667 21638.89 25020.11 8345.444 SMF 434 434 null [M]1+ null 75 1 553.9767 553.2878 554.6656 17338.33 27617 18414.45 33098 16291.44 21354.55 SMF 435 435 null [M]1+ null 75 1 554.7295 553.8914 555.5677 39396.45 27754 42014.11 33098 37637 50460.33 SMF 436 436 null [M]1+ null 202 1 555.1554 554.2625 556.0483 1583.111 1552.222 1750.667 168.7778 1266.778 1591.222 SMF 437 null null [M]1+ null 69 1 557.712 556.965 558.459 610.3333 920.6667 786.7778 3288.444 4931.889 3514.444 SMF 438 null null [M]1+ null 145 1 558.0437 557.1473 558.94 2750.778 316.7778 3073.444 3918.889 5485.667 3423.889 SMF 439 439 null [M]1+ null 73 1 558.47 557.3413 559.5986 72330.11 50409.45 75877.11 60162 65289.22 69297.55 SMF 440 440 null [M]1+ null 338 1 558.5142 557.449 559.5793 12740.89 12486.22 12254.11 9898.111 9161.444 11676.67 SMF 441 null null [M]1+ null 131 1 558.642 557.6625 559.6215 3478 2949.333 3927.333 383.5555 327.3333 410.1111 SMF 442 442 null [M]1+ null 73 1 558.7078 557.77 559.6455 72197.22 50409.45 75812.11 60155.11 65725.22 70170 SMF 443 null null [M]1+ null 116 1 560.5337 559.8752 561.1921 1256.222 152.2222 1211.889 2029.222 2439.444 2689.333 SMF 444 null null [M]1+ null 218 1 560.534 559.7594 561.3087 1584.111 1420.778 1724.778 205.5556 196 166.3333 SMF 445 445 null [M]1+ null 73 1 560.6472 559.7442 561.5502 13068.78 7883.556 12825.67 11401.89 13220 14798.56 SMF 446 null null [M]1+ null 249 1 561.9283 561.1315 562.7252 1222 109.2222 1233.444 1306.556 949.7778 982.1111 SMF 447 447 null [M]1+ null 73 1 565.5028 564.4101 566.5956 25949.11 15349.89 29237.33 19960.45 19668.45 27552 SMF 448 null null [M]1+ null 204 1 565.5555 564.6385 566.4725 3421 123.8889 3495.667 2399 2176.333 4104.778 SMF 449 449 null [M]1+ null 315 1 565.6302 564.9413 566.3191 1496.444 1328.556 1520.111 1448.667 1422.778 1311.111 SMF 450 450 null [M]1+ null 73 1 567.9928 566.9774 569.0083 48141.22 30458.78 52447.45 36666.78 39193.55 44714.22 SMF 451 null null [M]1+ null 129 1 568.2945 567.5226 569.0664 2573.667 2137.222 2641.556 615.3333 614.3333 2535 SMF 452 null null [M]1+ null 89 1 568.4078 567.7495 569.0662 2061.778 1392.111 584.1111 1521.556 1660.222 405.5555 SMF 453 null null [M]1+ null 204 1 570.8095 569.996 571.623 1339.444 1063.556 1299.556 215.2222 358.7778 1136.444 SMF 454 null null [M]1+ null 73 1 577.2113 576.1324 578.2902 22982.78 13690.67 24696.67 11656.33 13367.44 16143.44 SMF 455 null null [M]1+ null 191 1 577.466 576.4365 578.4955 2071.444 1714.111 2148.889 1120.333 1264.111 176.5556 SMF 456 null null [M]1+ null 147 1 577.532 576.503 578.561 4323.778 3136.111 4506.333 397.1111 416.6667 469 SMF 457 null null [M]1+ null 204 1 580.3045 579.5075 581.1014 1407.667 1325.222 1546.889 400.5555 1026.333 646.1111 SMF 458 null null [M]1+ null 73 1 585.6663 584.402 586.9307 32996.45 19278.11 35205.22 24693.78 28271.45 32210.55 SMF 459 null null [M]1+ null 75 1 587.5007 586.8118 588.1898 1882.778 2140.556 1405.556 4784.333 5565.889 5344.333 SMF 460 null null [M]1+ null 117 1 593.5265 592.6634 594.3896 2313.333 1800.889 2457.222 2147.889 2180.778 2737.444 SMF 461 461 null [M]1+ null 204 1 593.6457 592.6552 594.6361 7560.444 6682.667 8078.444 7296.333 7184.222 8298.111 SMF 462 462 null [M]1+ null 73 1 594.5974 593.6843 595.5104 2264.556 7961 22862.33 19764.78 19509 24127.45 SMF 463 null null [M]1+ null 73 1 596.5118 595.6486 597.3751 12655.11 7648 12943.22 8666.333 11842.78 14457 SMF 464 null null [M]1+ null 73 1 601.5193 600.6616 602.377 11589.33 8202.333 12382.22 9227.333 9246.444 12061.33 SMF 465 null null [M]1+ null 149 1 608.7867 607.9999 609.5737 1841 2070.444 1826.333 1776.556 1624.444 1763.556 SMF 466 null null [M]1+ null 73 1 611.2413 610.4114 612.0714 10048.22 803.6667 10509.11 12239.22 17378.11 14685.33 SMF 467 null null [M]1+ null 186 1 611.3688 610.4115 612.3262 2322.667 2105.778 2231 2805.111 3929.667 2855.778 SMF 468 468 null [M]1+ null 103 1 616.852 616.1467 617.5573 4302.778 3205.556 4510.222 3372 3492.333 3685.889 SMF 469 469 null [M]1+ null 73 1 618.4236 616.7001 620.1472 17752.89 1008314 1332163 634797.1 754897.1 903804.4 SMF 470 470 null [M]1+ null 73 1 618.8 616.9441 620.6559 1289021 1008527 1332163 634797.1 755725.1 903835.9 SMF 471 471 null [M]1+ null 217 1 618.9327 617.2189 620.6466 115690.7 97152.89 115264.2 34872.45 47916.11 48693.45 SMF 472 472 null [M]1+ null 73 1 637.724 636.8608 638.5872 23161.78 23390.33 24127.55 11864.78 14023.22 12474.67 SMF 473 null null [M]1+ null 74 1 638.211 637.3533 639.0687 2127.333 2227.111 2370.556 552 574.3333 603.6667 SMF 474 null null [M]1+ null 103 1 668.9402 668.073 669.8075 3594.667 2838.889 4315.889 1673.889 477.7778 1999 SMF 475 null null [M]1+ null 73 1 669.0645 668.2512 669.8778 15749.56 11372 18387.89 6935.222 7695.556 630.1111 SMF 476 null null [M]1+ null 73 1 677.132 676.0865 678.1774 10480.67 15571.44 2866.556 2066.667 1300 1681 SMF 477 null null [M]1+ null 75 1 683.8225 683.1005 684.5445 1886.222 845.5555 1339 1492.444 1983.333 1908 SMF 478 null null [M]1+ null 204 1 684.0932 682.8342 685.3522 7799 7921.667 8130.333 6299.556 6627 6729.778 SMF 479 479 null [M]1+ null 140 1 685.5098 684.1429 686.8767 5294.222 4382.667 6124.667 2369.667 2792.444 2506.444 SMF 480 null null [M]1+ null 73 1 716.6604 715.8072 717.5136 14728.11 11919 15680.11 10210.78 13939.67 11277.44 SMF 481 null null [M]1+ null 119 1 737.302 735.8246 738.7793 4547.444 170 4971.333 3990.444 3861.333 3758.333 SMF 482 null null [M]1+ null 129 1 737.667 736.0872 739.2467 12845.22 14425.33 13382.67 11218.33 11275.78 11009.22 SMF 483 null null [M]1+ null 93 1 737.7886 736.2748 739.3024 5136.556 5229.111 5607.444 4443.556 4329.222 4218.667 SMF 484 null null [M]1+ null 160 1 738.121 737.2416 739.0005 1384.556 1680.333 1370.444 265.7778 1134.444 326 SMF 485 null null [M]1+ null 129 1 800.8857 799.8734 801.8981 4789 110.4444 4877.667 3402.444 3640.444 3919.222 COM "retention_time_in_seconds_start" and "retention_time_in_seconds_end" were calculated using average peak width SEH SME_ID evidence_input_id database_identifier chemical_formula smiles inchi chemical_name uri derivatized_form adduct_ion exp_mass_to_charge charge theoretical_mass_to_charge spectra_ref identification_method ms_level id_confidence_measure[1] id_confidence_measure[2] id_confidence_measure[3] id_confidence_measure[4] id_confidence_measure[5] id_confidence_measure[6] id_confidence_measure[7] rank SME 23 23 MSP:Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 76.015495408 ms_run[1]:scanID =777| ms_run[2]:scanID =785| ms_run[3]:scanID =778| ms_run[4]:scanID =769| ms_run[5]:scanID =769| ms_run[6]:scanID =767 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82.9 99.1 28 82.9 80.4 78.2 100 1 SME 27 27 MSP:Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 76.015495408 ms_run[1]:scanID =797| ms_run[5]:scanID =823 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.7 99.7 51.8 75.7 74.8 71.3 87.1 1 SME 34 34 MSP:Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 147 1 76.015495408 ms_run[1]:scanID =992| ms_run[2]:scanID =1005| ms_run[3]:scanID =997| ms_run[4]:scanID =966| ms_run[5]:scanID =965| ms_run[6]:scanID =965 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92.6 99.2 93.4 92.6 91.7 95 90.3 1 SME 36 36 MSP:Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP C2H4O3 OCC(O)=O null Glycolic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 66 1 76.015495408 ms_run[3]:scanID =1000 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72 99.3 94.7 72 72.6 63.6 87.1 1 SME 45 45 MSP:L-Alanine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO2 CC(N)C(O)=O null L-Alanine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 89.047129884 ms_run[1]:scanID =1316| ms_run[2]:scanID =1326| ms_run[3]:scanID =1323| ms_run[4]:scanID =1288| ms_run[5]:scanID =1288| ms_run[6]:scanID =1285 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 97.1 51.3 99.4 97.1 96.5 96.4 100 1 SME 46 46 MSP:DL-alpha-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CCC(O)C(O)=O null DL-alpha-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 147 1 104.046795536 ms_run[1]:scanID =1332 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.5 99.3 16.3 75.5 69.4 75.6 93.5 1 SME 52 52 MSP:Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP H3NO NO null Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 33.020915136 ms_run[1]:scanID =1513| ms_run[2]:scanID =1524| ms_run[3]:scanID =1513| ms_run[4]:scanID =1487| ms_run[5]:scanID =1486| ms_run[6]:scanID =1486 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 99.7 99.8 99.5 99.7 99.6 99.6 100 1 SME 53 53 MSP:Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP H3NO NO null Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 103 1 33.020915136 ms_run[3]:scanID =1510| ms_run[4]:scanID =1491 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.8 99.7 95.3 76.8 88.4 55.4 84.6 1 SME 54 54 MSP:Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP H3NO NO null Hydroxylamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 149 1 33.020915136 ms_run[3]:scanID =1515 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.9 99.6 93.8 76.9 92.8 59.6 64.1 1 SME 57 57 MSP:Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP C2H2O4 OC(=O)C(O)=O null Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 89.994759964 ms_run[4]:scanID =1580| ms_run[5]:scanID =1578| ms_run[6]:scanID =1575 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82.3 53 94.4 82.3 79.1 83.8 88.9 1 SME 62 62 MSP:5,6-Dihydrouracil; GC-EI-TOF; MS; 2 TMS; BP C4H6N2O2 O=C(C1)NC(=O)NC1 null 5,6-Dihydrouracil; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 114.042378852 ms_run[1]:scanID =1736| ms_run[2]:scanID =1746| ms_run[3]:scanID =1740| ms_run[4]:scanID =1709| ms_run[5]:scanID =1711| ms_run[6]:scanID =1707 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92.4 99.9 100 92.4 96.6 92.4 80 1 SME 63 63 MSP:DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CC(O)CC(O)=O null DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 104.046795536 ms_run[4]:scanID =1750| ms_run[5]:scanID =1751| ms_run[6]:scanID =1749 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 85.2 99.3 40.9 85.2 79.7 87.4 97.6 1 SME 68 68 MSP:Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP C2H2O4 OC(=O)C(O)=O null Oxalic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 89.994759964 ms_run[2]:scanID =1815 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.5 38.1 17 78.5 84.4 75.6 66.7 1 SME 73 73 MSP:DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CC(O)CC(O)=O null DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 104.046795536 ms_run[3]:scanID =2029| ms_run[4]:scanID =1999| ms_run[5]:scanID =2001 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.2 98.8 60.2 76.2 78.5 70.5 81 1 SME 74 74 MSP:DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP C4H8O3 CC(O)CC(O)=O null DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 130 1 104.046795536 ms_run[3]:scanID =2032 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.3 98.2 42 72.3 65.9 76.4 83.3 1 SME 95 95 MSP:Malonic acid; GC-EI-TOF; MS; 2 TMS; BP C3H4O4 OC(=O)CC(O)=O null Malonic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 75 1 104.010410028 ms_run[3]:scanID =2479 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.7 98.6 41.8 73.7 71.5 65.7 96.4 1 SME 96 96 MSP:L-Valine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2 CC(C)[C@H](N)C(O)=O null L-Valine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 117.078430012 ms_run[1]:scanID =2517| ms_run[2]:scanID =2527| ms_run[3]:scanID =2520| ms_run[4]:scanID =2491| ms_run[5]:scanID =2491| ms_run[6]:scanID =2489 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.9 50.6 92.9 93.9 98.3 94.2 80 1 SME 97 97 MSP:L-Valine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2 CC(C)[C@H](N)C(O)=O null L-Valine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 117.078430012 ms_run[1]:scanID =2536| ms_run[4]:scanID =2493| ms_run[5]:scanID =2493| ms_run[6]:scanID =2491 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.8 50.1 89.3 78.8 69.4 82.3 100 1 SME 98 98 MSP:L-Valine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2 CC(C)[C@H](N)C(O)=O null L-Valine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 100 1 117.078430012 ms_run[1]:scanID =2519| ms_run[5]:scanID =2505 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.4 51.2 95.6 73.4 81.2 61.8 73.3 1 SME 108 108 MSP:1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP C6H12O6 OCC(O)(C1)OCC(O)(CO)O1 null 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =2691| ms_run[2]:scanID =2701| ms_run[4]:scanID =2665| ms_run[5]:scanID =2665| ms_run[6]:scanID =2663 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.2 64.5 23.7 83.2 89.4 69.4 92.3 1 SME 124 124 MSP:1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP C6H12O6 OCC(O)(C1)OCC(O)(CO)O1 null 1,3-Dihydroxyacetone dimer; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =3015 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.1 41.5 14.2 73.1 69.8 65.7 97.4 1 SME 128 128 MSP:L-Leucine; GC-EI-TOF; MS; 2 TMS; BP C6H13NO2 CC(C)C[C@H](N)C(O)=O null L-Leucine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 119 1 131.094080076 ms_run[1]:scanID =3036| ms_run[2]:scanID =3058 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73 52.2 96.8 73 86.9 43.5 90.6 1 SME 136 136 MSP:L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP C6H13NO2 CC[C@H](C)[C@H](N)C(O)=O null L-Isoleucine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 131.094080076 ms_run[1]:scanID =3253| ms_run[2]:scanID =3264| ms_run[3]:scanID =3255| ms_run[4]:scanID =3229| ms_run[5]:scanID =3229| ms_run[6]:scanID =3227 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 96.5 52.7 97.2 96.5 94.7 97.3 100 1 SME 139 139 MSP:L-(-)-Proline; GC-EI-TOF; MS; 2 TMS; BP C5H9NO2 OC(=O)C([H])(C1)NCC1 null L-(-)-Proline; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 83 1 115.062779948 ms_run[2]:scanID =3360 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.2 51.1 88.3 72.2 75.6 65.3 76 1 SME 141 141 MSP:Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP C6H5NO2 OC(=O)c(c1)cncc1 null Nicotinic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 180 1 123.03147982 ms_run[6]:scanID =3344 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 71.5 99.7 96.4 71.5 62.9 90.6 59.4 1 SME 142 142 MSP:Succinic acid; GC-EI-TOF; MS; 2 TMS; BP C4H6O4 OC(=O)CCC(O)=O null Succinic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 147 1 118.026060092 ms_run[2]:scanID =3421| ms_run[3]:scanID =3348| ms_run[4]:scanID =3385| ms_run[5]:scanID =3386| ms_run[6]:scanID =3383 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 84.1 99.9 98.6 84.1 81.6 81.4 96.8 1 SME 143 143 MSP:Glycine; GC-EI-TOF; MS; 3 TMS; BP C2H5NO2 NCC(O)=O null Glycine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 174 1 75.03147982 ms_run[1]:scanID =3407| ms_run[2]:scanID =3414| ms_run[3]:scanID =3408| ms_run[4]:scanID =3381| ms_run[5]:scanID =3380| ms_run[6]:scanID =3377 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92.6 55.3 99.1 92.6 98.6 87.5 84.6 1 SME 144 144 MSP:R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP C3H9NO NCC(C)O null R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 75.067865328 ms_run[2]:scanID =3418 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74.6 100 77.8 74.6 85 53.5 85.7 1 SME 146 146 MSP:R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP C3H9NO NCC(C)O null R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 160 1 75.067865328 ms_run[1]:scanID =3405 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.1 99.9 69.1 73.1 69.6 72.1 85.7 1 SME 147 147 MSP:Succinic acid; GC-EI-TOF; MS; 2 TMS; BP C4H6O4 OC(=O)CCC(O)=O null Succinic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 147 1 118.026060092 ms_run[6]:scanID =3406 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.2 99.8 99.8 86.2 88.7 86.9 77.4 1 SME 148 148 MSP:Succinic acid; GC-EI-TOF; MS; 2 TMS; BP C4H6O4 OC(=O)CCC(O)=O null Succinic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 79 1 118.026060092 ms_run[2]:scanID =3443| ms_run[5]:scanID =3426 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.4 99.5 88.7 86.4 82.2 85.8 100 1 SME 155 155 MSP:R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP C3H9NO NCC(C)O null R-(-)-1-Amino-2-propanol; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 75.067865328 ms_run[1]:scanID =3531| ms_run[3]:scanID =3532 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74.7 99.4 83 74.7 86.1 50.6 88.6 1 SME 166 166 MSP:Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP C4H4O4 OC(=O)C=CC(O)=O null Fumaric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 116.010410028 ms_run[1]:scanID =3745| ms_run[2]:scanID =3755| ms_run[3]:scanID =3745| ms_run[4]:scanID =3721| ms_run[5]:scanID =3721| ms_run[6]:scanID =3719 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 99.6 99.9 90.7 99.6 99.4 99.5 100 1 SME 168 168 MSP:L-Serine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO3 OC[C@H](N)C(O)=O null L-Serine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 105.042044504 ms_run[1]:scanID =3795| ms_run[2]:scanID =3819| ms_run[3]:scanID =3809| ms_run[4]:scanID =3781| ms_run[5]:scanID =3781| ms_run[6]:scanID =3780 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 99.8 100 99.8 99.8 99.8 99.7 100 1 SME 170 170 MSP:L-Serine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO3 OC[C@H](N)C(O)=O null L-Serine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 105.042044504 ms_run[1]:scanID =3810| ms_run[2]:scanID =3816| ms_run[3]:scanID =3816| ms_run[4]:scanID =3868 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 99.3 100 96.5 99.3 99.2 99 100 1 SME 172 172 MSP:L-Serine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO3 OC[C@H](N)C(O)=O null L-Serine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 105.042044504 ms_run[1]:scanID =3891| ms_run[3]:scanID =3892| ms_run[4]:scanID =3867| ms_run[5]:scanID =3867| ms_run[6]:scanID =3865 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.5 99.4 47.6 75.5 85.9 54.2 86.8 1 SME 174 174 MSP:L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 101 1 119.057694568 ms_run[6]:scanID =4003 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.1 56.3 98.1 70.1 79.9 60.2 60.5 1 SME 175 175 MSP:L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 119.057694568 ms_run[1]:scanID =3950 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74.1 59.8 72 74.1 73 69.5 86.8 1 SME 179 179 MSP:L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 119.057694568 ms_run[1]:scanID =4023| ms_run[2]:scanID =4035| ms_run[3]:scanID =4024| ms_run[4]:scanID =3999| ms_run[5]:scanID =4000| ms_run[6]:scanID =3998 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.4 54.2 98.5 98.4 98.1 98.1 100 1 SME 180 180 MSP:L-Threonine; GC-EI-TOF; MS; 3 TMS; BP C4H9NO3 C[C@H](O)[C@H](N)C(O)=O null L-Threonine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 147 1 119.057694568 ms_run[2]:scanID =4036| ms_run[6]:scanID =4000 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.3 56.5 97.4 78.3 98.1 58.7 57.9 1 SME 182 182 MSP:Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP C5H6O4 OC(=O)C=C(C)C(O)=O null Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 147 1 130.026060092 ms_run[1]:scanID =4187 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 71.1 99.7 86.3 71.1 76 62.3 74.4 1 SME 183 183 MSP:Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP C5H6O4 OC(=O)C=C(C)C(O)=O null Mesaconic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 130.026060092 ms_run[1]:scanID =4185 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.6 99.7 87.4 70.6 87 42.7 76.9 1 SME 184 184 MSP:Glutaric acid; GC-EI-TOF; MS; 2 TMS; BP C5H8O4 OC(=O)CCCC(O)=O null Glutaric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 132.041710156 ms_run[3]:scanID =4203 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.2 100 98.1 73.2 73.7 62.9 92.3 1 SME 187 187 MSP:Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP C4H11NO2 OCCNCCO null Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 105.078430012 ms_run[4]:scanID =4313| ms_run[5]:scanID =4314 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74.4 98.9 34.6 74.4 77.4 58.4 97.2 1 SME 189 189 MSP:beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO2 NCCC(O)=O null beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 89.047129884 ms_run[4]:scanID =4361 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.1 58.8 84.1 72.1 75.9 56.8 91.7 1 SME 190 190 MSP:beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP C3H7NO2 NCCC(O)=O null beta-Alanine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 89.047129884 ms_run[1]:scanID =4430| ms_run[2]:scanID =4442| ms_run[3]:scanID =4429| ms_run[4]:scanID =4408| ms_run[5]:scanID =4404| ms_run[6]:scanID =4404 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 96.9 55.7 100 96.9 96.2 96.4 100 1 SME 191 191 MSP:Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP C4H11NO2 OCCNCCO null Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 218 1 105.078430012 ms_run[5]:scanID =4429 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 91.8 100 100 91.8 89.1 94.6 94.4 1 SME 194 194 MSP:L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 103 1 134.020974712 ms_run[4]:scanID =4719| ms_run[5]:scanID =4720 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77.5 63.3 40.4 77.5 77.6 69 93.9 1 SME 197 197 MSP:L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 134.020974712 ms_run[1]:scanID =4742| ms_run[2]:scanID =4753| ms_run[6]:scanID =4717 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.7 61.8 57.2 75.7 73.3 70.4 93.9 1 SME 199 199 MSP:L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 134.020974712 ms_run[1]:scanID =4829| ms_run[3]:scanID =4832| ms_run[4]:scanID =4809| ms_run[5]:scanID =4810| ms_run[6]:scanID =4807 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.5 57.4 97.1 93.5 92.3 92.1 100 1 SME 200 200 MSP:L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 134.020974712 ms_run[1]:scanID =4832 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 91.6 55.7 99.7 91.6 90.2 89.4 100 1 SME 201 201 MSP:L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP C4H6O5 OC(=O)C[C@H](O)C(O)=O null L-(-)-Malic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 134.020974712 ms_run[2]:scanID =4844 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.8 54.9 97.6 93.8 92.6 92.4 100 1 SME 204 204 MSP:L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 133.036959124 ms_run[1]:scanID =4950| ms_run[2]:scanID =4962| ms_run[3]:scanID =4950 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.5 98.7 32.1 83.5 95.5 61.5 91.7 1 SME 205 205 MSP:Niacinamide; GC-EI-TOF; MS; 1 TMS; BP C6H6N2O NC(=O)c(c1)cncc1 null Niacinamide; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 75 1 122.047464232 ms_run[3]:scanID =4955 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.3 100 85.7 72.3 67.3 82.1 67.9 1 SME 211 211 MSP:L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 133.036959124 ms_run[3]:scanID =5098 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.4 100 96.6 78.4 83.9 64.8 88.9 1 SME 212 212 MSP:L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 232 1 133.036959124 ms_run[1]:scanID =5099| ms_run[2]:scanID =5109| ms_run[3]:scanID =5095| ms_run[4]:scanID =5074| ms_run[6]:scanID =5071 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 87.5 100 96.2 87.5 80.8 95.6 91.7 1 SME 213 213 MSP:L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 133.036959124 ms_run[1]:scanID =5091| ms_run[2]:scanID =5114| ms_run[4]:scanID =5077| ms_run[6]:scanID =5077 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82.5 100 98.6 82.5 83.5 79.2 86.1 1 SME 216 216 MSP:L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP C4H7NO4 OC(=O)CC(N)C(O)=O null L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 75 1 133.036959124 ms_run[3]:scanID =5102 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 84.6 100 95.1 84.6 84.8 83.6 86.1 1 SME 217 217 MSP:L-Methionine; GC-EI-TOF; MS; 2 TMS; BP C5H11NO2S N[C@@H](CCSC)C(O)=O null L-Methionine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 61 1 149.050501012 ms_run[1]:scanID =5163 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74 54.4 91.9 74 58.9 84.6 98 1 SME 221 221 MSP:L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP C5H7NO3 O=C(C1)NC(C1)C(O)=O null L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 129.042044504 ms_run[1]:scanID =5210| ms_run[2]:scanID =5221| ms_run[3]:scanID =5200| ms_run[4]:scanID =5183| ms_run[5]:scanID =5183| ms_run[6]:scanID =5182 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.1 56 99.6 93.1 88.7 96.2 100 1 SME 222 222 MSP:L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP C5H7NO3 O=C(C1)NC(C1)C(O)=O null L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 129.042044504 ms_run[6]:scanID =5196 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.9 55.1 96.2 93.9 91 95.4 100 1 SME 224 224 MSP:L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP C5H7NO3 O=C(C1)NC(C1)C(O)=O null L-5-Oxoproline; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 292 1 129.042044504 ms_run[6]:scanID =5194 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.3 55.2 96.9 72.3 92.3 56.1 44.8 1 SME 226 226 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 75 1 147.052609188 ms_run[3]:scanID =5219 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.7 99.7 83.4 70.7 98.6 36.9 54.3 1 SME 230 230 MSP:GABA; GC-EI-TOF; MS; 3 TMS; BP C4H9NO2 NCCCC(O)=O null GABA; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 81 1 103.062779948 ms_run[1]:scanID =5286 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.3 99.6 72.5 70.3 90.6 28.9 92 1 SME 232 232 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 70 1 147.052609188 ms_run[3]:scanID =5303 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77.6 100 86.8 77.6 89.5 57.1 82.9 1 SME 234 234 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[4]:scanID =5316| ms_run[6]:scanID =5314 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77 100 77.9 77 82.8 56.8 100 1 SME 235 235 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[5]:scanID =5316 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.6 100 77.9 75.6 82.8 55.5 94.3 1 SME 237 237 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[3]:scanID =5338 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.8 99.9 60.4 76.8 82.4 56.9 100 1 SME 238 238 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[1]:scanID =5339 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.6 99.9 59.6 76.6 82.3 56.5 100 1 SME 242 242 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[2]:scanID =5351| ms_run[4]:scanID =5399| ms_run[5]:scanID =5399| ms_run[6]:scanID =5398 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78 99.3 18.9 78 79 68.4 94.3 1 SME 243 243 MSP:DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)C(C)C(N)C(O)=O null DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[6]:scanID =5399 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.3 99.3 18.9 73.3 72.3 67.2 88.6 1 SME 244 244 MSP:Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; 1 MEOX; BP C9H8O3 OC(=O)C(=O)Cc(c1)cccc1 null Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; 1 MEOX; BP null null [M]1+ 73 1 164.046795536 ms_run[6]:scanID =5538 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.1 99.4 30.7 72.1 80.1 60.3 72 1 SME 245 245 MSP:2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null null [M]1+ 73 1 146.020974712 ms_run[2]:scanID =5536| ms_run[4]:scanID =5501 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.7 99.9 97.3 76.7 72 73.7 96.6 1 SME 247 247 MSP:2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null null [M]1+ 185 1 146.020974712 ms_run[4]:scanID =5554 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.4 99.6 63.8 76.4 65.6 84.4 93.1 1 SME 248 248 MSP:2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null null [M]1+ 73 1 146.020974712 ms_run[3]:scanID =5562 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 71.2 99.5 57.3 71.2 74.7 65.4 72.4 1 SME 249 249 MSP:2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null null [M]1+ 73 1 146.020974712 ms_run[1]:scanID =5563| ms_run[3]:scanID =5577| ms_run[5]:scanID =5541| ms_run[6]:scanID =5557 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.3 99.7 74.2 78.3 83.9 71.2 75.9 1 SME 254 254 MSP:2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C5H6O5 OC(=O)CCC(=O)C(O)=O null 2-Oxoglutaric acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null null [M]1+ 73 1 146.020974712 ms_run[2]:scanID =5575| ms_run[3]:scanID =5631| ms_run[4]:scanID =5617| ms_run[5]:scanID =5616| ms_run[6]:scanID =5611 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 79.6 98.8 22.9 79.6 79 75.7 89.7 1 SME 262 262 MSP:L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)CC[C@H](N)C(O)=O null L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 147.052609188 ms_run[1]:scanID =5828| ms_run[2]:scanID =5840| ms_run[4]:scanID =5805| ms_run[5]:scanID =5805| ms_run[6]:scanID =5803 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.5 58.3 96 86.5 79.6 90.1 100 1 SME 264 264 MSP:L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP C5H9NO4 OC(=O)CC[C@H](N)C(O)=O null L-Glutamic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 246 1 147.052609188 ms_run[1]:scanID =5829| ms_run[2]:scanID =5842| ms_run[3]:scanID =5830 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83 56.7 99.8 83 90.8 75.7 74.4 1 SME 272 272 MSP:L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP C9H11NO2 OC(=O)C([H])(N)Cc(c1)cccc1 null L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 165.078430012 ms_run[1]:scanID =5978| ms_run[2]:scanID =5990| ms_run[3]:scanID =5976| ms_run[5]:scanID =5959| ms_run[6]:scanID =5951 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.3 54.9 90.1 83.3 78.9 83.1 97 1 SME 273 273 MSP:L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP C9H11NO2 OC(=O)C([H])(N)Cc(c1)cccc1 null L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 140 1 165.078430012 ms_run[2]:scanID =5998| ms_run[6]:scanID =5962 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.1 53.5 75.9 86.1 84.7 84.2 93.9 1 SME 274 274 MSP:L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP C9H11NO2 OC(=O)C([H])(N)Cc(c1)cccc1 null L-(-)-Phenylalanine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 218 1 165.078430012 ms_run[1]:scanID =5982 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.7 54.6 87.6 70.7 82.7 65.2 45.5 1 SME 275 275 MSP:D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP C5H11NO2S OC(=O)[C@H](N)C(C)(C)S null D-(-)-Penicillamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 149.050501012 ms_run[4]:scanID =5984| ms_run[5]:scanID =5987 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74.3 42.8 95.2 74.3 73.2 66.4 93.3 1 SME 278 278 MSP:D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP C5H10O5 OC[C@@H](O1)[C@@H](O)[C@@H](O)C(O)1 null D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP null null [M]1+ 103 1 150.05227484 ms_run[2]:scanID =6083| ms_run[3]:scanID =6072 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.6 63.9 34.9 78.6 71.5 86.6 83.8 1 SME 280 280 MSP:beta-Ketoadipic acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP C6H8O5 OC(=O)CCC(=O)CC(O)=O null beta-Ketoadipic acid; GC-EI-TOF; MS; 2 TMS; 1 MEOX; BP null null [M]1+ 73 1 160.036624776 ms_run[1]:scanID =6126 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.6 100 99.4 86.6 94.8 72.2 90.9 1 SME 282 282 MSP:L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP C4H8N2O3 NC(=O)C[C@@H](N)C(O)=O null L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 132.052943536 ms_run[1]:scanID =6197| ms_run[4]:scanID =6175| ms_run[5]:scanID =6176| ms_run[6]:scanID =6177 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 99.5 99.9 98.6 99.5 99.4 99.4 100 1 SME 283 283 MSP:L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP C4H8N2O3 NC(=O)C[C@@H](N)C(O)=O null L-Asparagine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 132.052943536 ms_run[2]:scanID =6211| ms_run[3]:scanID =6198| ms_run[6]:scanID =6173 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.7 100 80 98.7 99.3 98.4 97.8 1 SME 285 285 MSP:D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP C5H10O5 OC[C@@H](O1)[C@@H](O)[C@@H](O)C(O)1 null D-(-)-Ribose; GC-EI-TOF; MS; 4 TMS; 1 MEOX; BP null null [M]1+ 73 1 150.05227484 ms_run[1]:scanID =6268| ms_run[2]:scanID =6283| ms_run[3]:scanID =6268| ms_run[4]:scanID =6250| ms_run[6]:scanID =6249 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 87.7 51.6 49 87.7 86.8 87 91.9 1 SME 287 287 MSP:2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP C9H8O3 OC(=O)C=Cc(c1)c(O)ccc1 null 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 164.046795536 ms_run[1]:scanID =6359 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.9 99.7 26.3 76.9 78.1 69.4 88.4 1 SME 291 291 MSP:2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP C9H8O3 OC(=O)C=Cc(c1)c(O)ccc1 null 2-Coumaric acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 164.046795536 ms_run[1]:scanID =6354| ms_run[2]:scanID =6367 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76 99.6 21.7 76 80.8 67.2 79.1 1 SME 298 298 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 152.067924904 ms_run[1]:scanID =6463| ms_run[2]:scanID =6476| ms_run[3]:scanID =6462 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.6 49.6 49.4 80.6 83.3 66.7 100 1 SME 299 299 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 204 1 152.067924904 ms_run[5]:scanID =6496 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.8 47.5 78.6 70.8 70.5 73.9 65.7 1 SME 301 301 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 129 1 152.067924904 ms_run[3]:scanID =6516 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77.6 46.2 92.6 77.6 86.7 68.4 68.6 1 SME 302 302 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 152.067924904 ms_run[2]:scanID =6534| ms_run[4]:scanID =6499 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 96.2 47.3 81 96.2 97.7 96.3 91.4 1 SME 303 303 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 133 1 152.067924904 ms_run[5]:scanID =6498 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.9 47.3 80.2 72.9 91.3 55.9 51.4 1 SME 304 304 MSP:N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP C6H14N2O NCCCCNC(C)=O null N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 130.110064488 ms_run[3]:scanID =6532| ms_run[5]:scanID =6549| ms_run[6]:scanID =6547 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.8 99.9 82.1 78.8 87.1 58.5 94.7 1 SME 305 305 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 147 1 152.067924904 ms_run[3]:scanID =6574 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.8 42.6 88.8 73.8 86.9 55.4 71.4 1 SME 309 309 MSP:rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 172.013126058 ms_run[3]:scanID =6612 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.8 98.9 18.2 75.8 84 58.5 86 1 SME 310 310 MSP:N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP C6H14N2O NCCCCNC(C)=O null N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 130.110064488 ms_run[2]:scanID =6625 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.3 99.8 73.7 72.3 84.9 53.5 71.9 1 SME 311 311 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 152.067924904 ms_run[1]:scanID =6648| ms_run[2]:scanID =6661| ms_run[3]:scanID =6648| ms_run[4]:scanID =6626| ms_run[5]:scanID =6627| ms_run[6]:scanID =6623 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.4 39.4 44.3 93.4 93.5 89.9 100 1 SME 313 313 MSP:Putrescine; GC-EI-TOF; MS; 4 TMS; BP C4H12N2 NCCCCN null Putrescine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 88.099499804 ms_run[3]:scanID =6733 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.3 52.3 93.8 72.3 89.3 43.5 79.1 1 SME 314 314 MSP:Putrescine; GC-EI-TOF; MS; 4 TMS; BP C4H12N2 NCCCCN null Putrescine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 174 1 88.099499804 ms_run[1]:scanID =6742| ms_run[2]:scanID =6742| ms_run[3]:scanID =6741| ms_run[4]:scanID =6706| ms_run[5]:scanID =6706| ms_run[6]:scanID =6704 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92.8 54 99.9 92.8 94.2 87.2 100 1 SME 315 315 MSP:6-Aminohexanoic acid; GC-EI-TOF; MS; 3 TMS; BP C6H13NO2 NCCCCCC(O)=O null 6-Aminohexanoic acid; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 84 1 131.094080076 ms_run[1]:scanID =6736| ms_run[2]:scanID =6748| ms_run[3]:scanID =6747| ms_run[6]:scanID =6723 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 91.8 99.4 30.7 91.8 92.5 87.8 97.7 1 SME 317 317 MSP:rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 172.013126058 ms_run[1]:scanID =6733 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.9 100 100 78.9 83 64.2 96 1 SME 318 318 MSP:rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 89 1 172.013126058 ms_run[6]:scanID =6726 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.3 100 99.3 76.3 92.7 58.8 62 1 SME 320 320 MSP:Putrescine; GC-EI-TOF; MS; 4 TMS; BP C4H12N2 NCCCCN null Putrescine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 79 1 88.099499804 ms_run[2]:scanID =6755 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82.7 50.8 78.7 82.7 90.6 70.2 83.7 1 SME 321 321 MSP:N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP C6H14N2O NCCCCNC(C)=O null N-Acetylputrescine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 357 1 130.110064488 ms_run[2]:scanID =6749 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 88.9 99.5 41.4 88.9 88.4 86 96 1 SME 322 322 MSP:rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 299 1 172.013126058 ms_run[2]:scanID =6762| ms_run[3]:scanID =6750| ms_run[4]:scanID =6727| ms_run[6]:scanID =6718 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.9 100 99.5 76.9 97.5 57.5 54 1 SME 323 323 MSP:rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP C3H9O6P OCC(O)COP(O)(O)=O null rac-Glycerol 3-phosphoate; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 101 1 172.013126058 ms_run[2]:scanID =6744| ms_run[6]:scanID =6707 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 84.9 99.9 92.1 84.9 92.9 70.6 90 1 SME 325 325 MSP:Ribitol; GC-EI-TOF; MS; 5 TMS; BP C5H12O5 OCC([H])(O)C([H])(O)C([H])(O)CO null Ribitol; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 152.067924904 ms_run[1]:scanID =6811| ms_run[2]:scanID =6826| ms_run[3]:scanID =6809| ms_run[4]:scanID =6790| ms_run[5]:scanID =6790| ms_run[6]:scanID =6788 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 84.8 47.5 80.6 84.8 86.1 75.3 100 1 SME 327 327 MSP:L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP C5H10N2O3 NC(=O)CC[C@H](N)C(O)=O null L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 146.0685936 ms_run[1]:scanID =6901| ms_run[2]:scanID =6915| ms_run[3]:scanID =6902| ms_run[4]:scanID =6875| ms_run[5]:scanID =6880| ms_run[6]:scanID =6877 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.7 56.6 97.5 98.7 98.5 98.3 100 1 SME 328 328 MSP:L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP C5H10N2O3 NC(=O)CC[C@H](N)C(O)=O null L-Glutamine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 89 1 146.0685936 ms_run[4]:scanID =6879| ms_run[5]:scanID =6882 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 87.7 58.1 99.4 87.7 87.8 86.8 89.6 1 SME 329 329 MSP:5-Aminolevulinic acid; GC-EI-TOF; MS; 3 TMS; 1 MEOX; BP C5H9NO3 NCC(=O)CCC(O)=O null 5-Aminolevulinic acid; GC-EI-TOF; MS; 3 TMS; 1 MEOX; BP null null [M]1+ 73 1 131.057694568 ms_run[2]:scanID =6972| ms_run[5]:scanID =6940| ms_run[6]:scanID =6939 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77.7 99.4 32.1 77.7 80.4 70.7 83.3 1 SME 333 333 MSP:(-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP C7H10O5 OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 null (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 204 1 174.05227484 ms_run[4]:scanID =7026 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.1 59.6 92.7 70.1 65.8 70.8 81.8 1 SME 334 334 MSP:(-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP C7H10O5 OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 null (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 174.05227484 ms_run[2]:scanID =7059| ms_run[4]:scanID =7024 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 90.5 57.4 99.4 90.5 91.5 90.3 87.9 1 SME 337 337 MSP:Citric acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O7 OC(=O)CC(O)(CC(O)=O)C(O)=O null Citric acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 192.026454016 ms_run[1]:scanID =7145| ms_run[2]:scanID =7158| ms_run[3]:scanID =7145| ms_run[4]:scanID =7122| ms_run[5]:scanID =7125| ms_run[6]:scanID =7122 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 96 57.8 99.8 96 96 95.1 97.6 1 SME 338 338 MSP:L-Ornithine; GC-EI-TOF; MS; 2 TMS; BP C5H12N2O2 NCCC[C@H](N)C(O)=O null L-Ornithine; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 132.089329044 ms_run[1]:scanID =7193| ms_run[2]:scanID =7206| ms_run[3]:scanID =7193| ms_run[4]:scanID =7170| ms_run[5]:scanID =7172| ms_run[6]:scanID =7170 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.9 56.4 94.4 98.9 98.9 98.5 100 1 SME 339 339 MSP:L-(+)-Arginine; GC-EI-TOF; MS; 3 TMS; BP C6H14N4O2 NC(=N)NCCC[C@H](N)C(O)=O null L-(+)-Arginine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 174.111127108 ms_run[1]:scanID =7222| ms_run[2]:scanID =7236| ms_run[3]:scanID =7224| ms_run[4]:scanID =7203| ms_run[5]:scanID =7202| ms_run[6]:scanID =7198 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 95.4 58.5 98.7 95.4 94.1 95 100 1 SME 340 340 MSP:Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP C17H27N3O17P2 OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 null Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 73 1 607.081021084 ms_run[1]:scanID =7223 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.3 99.9 97.6 83.3 88.1 72.9 89.8 1 SME 341 341 MSP:Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP C17H27N3O17P2 OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 null Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 73 1 607.081021084 ms_run[1]:scanID =7259| ms_run[3]:scanID =7258| ms_run[4]:scanID =7237| ms_run[5]:scanID =7238| ms_run[6]:scanID =7237 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.4 100 100 86.4 87.8 79.4 95.9 1 SME 343 343 MSP:S-Carboxymethyl-L-cysteine; GC-EI-TOF; MS; n TMS; BP C5H9NO4S OC(=O)C(N)CSCC(O)=O null S-Carboxymethyl-L-cysteine; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 73 1 179.024680188 ms_run[4]:scanID =7312| ms_run[5]:scanID =7313 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77 100 82.5 77 78.3 65.8 95.3 1 SME 345 345 MSP:Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP C17H27N3O17P2 OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 null Uridine 5'-diphospho-N-acetylglucosamine; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 103 1 607.081021084 ms_run[3]:scanID =7359 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.3 99.4 15 75.3 78.6 67.3 81.6 1 SME 347 347 MSP:L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 176.031539396 ms_run[1]:scanID =7365| ms_run[6]:scanID =7390 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76.9 99.2 29.4 76.9 70.9 76.6 95.7 1 SME 350 350 MSP:L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 173 1 176.031539396 ms_run[2]:scanID =7432| ms_run[4]:scanID =7392| ms_run[5]:scanID =7397| ms_run[6]:scanID =7443 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83 99.4 37.2 83 78.4 81.2 100 1 SME 355 355 MSP:D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =7461| ms_run[2]:scanID =7475| ms_run[3]:scanID =7462| ms_run[4]:scanID =7495| ms_run[5]:scanID =7496| ms_run[6]:scanID =7495 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 95.4 58.1 99.9 95.4 94.6 94.4 100 1 SME 357 357 MSP:D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 157 1 180.062839524 ms_run[1]:scanID =7510| ms_run[3]:scanID =7513| ms_run[5]:scanID =7458| ms_run[6]:scanID =7491 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92.3 55.7 87.5 92.3 93.9 90.6 90.9 1 SME 358 358 MSP:D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =7519| ms_run[2]:scanID =7530| ms_run[3]:scanID =7516| ms_run[4]:scanID =7498 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 94.2 59.1 96.5 94.2 94.5 92.3 97 1 SME 359 359 MSP:D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 117 1 180.062839524 ms_run[1]:scanID =7516 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 91.5 55.3 82.9 91.5 93.2 86.1 97 1 SME 360 360 MSP:D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 null D-(-)-Fructose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =7517| ms_run[3]:scanID =7480 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 89.8 55.3 82.1 89.8 89.2 88.5 93.9 1 SME 365 365 MSP:L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 176.031539396 ms_run[4]:scanID =7557| ms_run[5]:scanID =7560 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82.7 100 84.2 82.7 83.6 77.4 90.5 1 SME 369 369 MSP:D-(+)-Mannose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OCC(O1)C(O)C(O)C(O)C(O)1 null D-(+)-Mannose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =7625| ms_run[2]:scanID =7649| ms_run[4]:scanID =7614| ms_run[5]:scanID =7614| ms_run[6]:scanID =7613 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 85 53.9 61.8 85 78.4 87.3 100 1 SME 370 370 MSP:L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 133 1 176.031539396 ms_run[3]:scanID =7632 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.2 99.4 20.4 75.2 85.5 64.1 66.7 1 SME 371 371 MSP:L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 176.031539396 ms_run[1]:scanID =7640| ms_run[3]:scanID =7641| ms_run[4]:scanID =7655| ms_run[6]:scanID =7626 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81.5 99.3 16.1 81.5 85.3 68.9 95.2 1 SME 374 374 MSP:L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 147 1 182.078489588 ms_run[5]:scanID =7654 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 79.1 56.4 89.3 79.1 75.9 74.5 97.5 1 SME 376 376 MSP:L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP C6H8O6 OC[C@H](O)[C@@H](O1)C(O)=C(O)C(=O)1 null L-Ascorbic acid; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 133 1 176.031539396 ms_run[1]:scanID =7632 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.8 99.4 20.4 80.8 84.8 69.9 90.5 1 SME 377 377 MSP:L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 205 1 182.078489588 ms_run[1]:scanID =7675| ms_run[2]:scanID =7689| ms_run[3]:scanID =7674| ms_run[4]:scanID =7652| ms_run[5]:scanID =7651| ms_run[6]:scanID =7652 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.4 55 99 83.4 80.6 81.6 95 1 SME 379 379 MSP:3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP C10H7N2 N#CCc(c1)c(c2)c(ccc2)n1 null 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 117 1 155.060374644 ms_run[2]:scanID =7754| ms_run[6]:scanID =7718 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82.5 51.9 84.8 82.5 79.3 80.8 95.3 1 SME 380 380 MSP:3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP C10H7N2 N#CCc(c1)c(c2)c(ccc2)n1 null 3-Indoleacetonitrile; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 228 1 155.060374644 ms_run[2]:scanID =7758 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.5 49.3 47.9 75.5 79.3 72.6 69.8 1 SME 381 381 MSP:beta-D-(+)-Glucose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C6H12O6 OCC(O1)C(O)C(O)C(O)C(O)1 null beta-D-(+)-Glucose; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 117 1 180.062839524 ms_run[6]:scanID =7747 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.7 60.2 88.1 83.7 88.2 81 75.8 1 SME 384 384 MSP:L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 73 1 182.078489588 ms_run[3]:scanID =7773 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.4 53.5 97.3 80.4 81.1 69.6 100 1 SME 385 385 MSP:L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 73 1 182.078489588 ms_run[6]:scanID =7817 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81.1 50.6 62.5 81.1 78.4 76.7 97.8 1 SME 386 386 MSP:L-Iditol; GC-EI-TOF; MS; n TMS; BP C6H14O6 OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO null L-Iditol; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 154 1 182.078489588 ms_run[3]:scanID =7847 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 74.7 48.7 33.9 74.7 74.1 72.7 80.4 1 SME 387 387 MSP:Tyramine; GC-EI-TOF; MS; 3 TMS; BP C8H11NO NCCc(c1)ccc(O)c1 null Tyramine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 118 1 137.083515392 ms_run[6]:scanID =7857 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.6 99.9 99.6 73.6 85.4 48.5 88.2 1 SME 388 388 MSP:Tyramine; GC-EI-TOF; MS; 3 TMS; BP C8H11NO NCCc(c1)ccc(O)c1 null Tyramine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 174 1 137.083515392 ms_run[2]:scanID =7891| ms_run[3]:scanID =7878| ms_run[6]:scanID =7854 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 84.7 100 89.3 84.7 92.5 88.8 52.9 1 SME 390 390 MSP:D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP C6H13NO5 OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 null D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 179.078823936 ms_run[1]:scanID =7924| ms_run[2]:scanID =7938| ms_run[3]:scanID =7925| ms_run[4]:scanID =7904| ms_run[5]:scanID =7904| ms_run[6]:scanID =7902 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81 58.9 99 81 84.4 67.4 97.9 1 SME 391 391 MSP:D-(+)-Galacturonic acid; GC-EI-TOF; MS; 5 TMS; BP C6H10O7 OC(=O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 null D-(+)-Galacturonic acid; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 204 1 194.04210408 ms_run[5]:scanID =7961 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.5 52.7 90.9 75.5 77.8 68.8 82.1 1 SME 392 392 MSP:L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP C9H11NO3 OC(=O)C(N)Cc(c1)ccc(O)c1 null L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 140 1 181.073344632 ms_run[5]:scanID =7946 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 82 58.4 99.8 82 69.2 92.1 100 1 SME 393 393 MSP:L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP C9H11NO3 OC(=O)C(N)Cc(c1)ccc(O)c1 null L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 74 1 181.073344632 ms_run[1]:scanID =7967| ms_run[2]:scanID =7983| ms_run[4]:scanID =7946 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92 58.4 99.8 92 90.2 90.8 100 1 SME 395 395 MSP:L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP C9H11NO3 OC(=O)C(N)Cc(c1)ccc(O)c1 null L-Tyrosine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 181.073344632 ms_run[1]:scanID =7968 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.6 56.9 95.5 80.6 81 84.7 71.4 1 SME 398 398 MSP:D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP C6H13NO5 OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 null D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 179.078823936 ms_run[4]:scanID =8027| ms_run[5]:scanID =8027 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 85.5 52.9 37.6 85.5 90.6 73.4 94.6 1 SME 399 399 MSP:D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP C6H13NO5 OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 null D-(+)-Galactosamine; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 179.078823936 ms_run[1]:scanID =8049| ms_run[3]:scanID =8051 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.1 51.3 19.8 80.1 86.5 68.7 83.8 1 SME 403 403 MSP:(+)-pantothenic acid; GC-EI-TOF; MS; n TMS; BP C9H16NO5 OCC(C)(C)C(O)C(=O)NCCC([O-1])=O null (+)-pantothenic acid; GC-EI-TOF; MS; n TMS; BP null null [M]1+ 73 1 218.102299032 ms_run[1]:scanID =8247 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 70.8 58.9 99.7 70.8 75.8 58.4 80.3 1 SME 412 412 MSP:Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP C16H32O2 CCCCCCCCCCCCCCCC(O)=O null Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 75 1 256.239681684 ms_run[1]:scanID =8603| ms_run[2]:scanID =8616| ms_run[3]:scanID =8603| ms_run[4]:scanID =8582| ms_run[5]:scanID =8582| ms_run[6]:scanID =8580 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 77.5 99.9 98.7 77.5 70 77.6 100 1 SME 413 413 MSP:Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP C16H32O2 CCCCCCCCCCCCCCCC(O)=O null Palmitic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 204 1 256.239681684 ms_run[5]:scanID =8595 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 71.9 100 92.6 71.9 76.8 64.5 72 1 SME 414 414 MSP:Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 224.067924904 ms_run[6]:scanID =8645 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 89.3 46.1 100 89.3 91.5 87.8 85.3 1 SME 415 415 MSP:N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 221.08938862 ms_run[1]:scanID =8663| ms_run[2]:scanID =8679| ms_run[3]:scanID =8664| ms_run[4]:scanID =8646| ms_run[6]:scanID =8639 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 89.6 99 55.3 89.6 92.6 80.1 100 1 SME 416 416 MSP:Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 75 1 224.067924904 ms_run[1]:scanID =8667| ms_run[2]:scanID =8682| ms_run[3]:scanID =8669| ms_run[4]:scanID =8647| ms_run[5]:scanID =8646| ms_run[6]:scanID =8644 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 88.6 46 100 88.6 87.1 87.1 96.1 1 SME 417 417 MSP:N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 221.08938862 ms_run[3]:scanID =8665| ms_run[5]:scanID =8598 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 86.1 99 57.4 86.1 87 78.8 98 1 SME 418 418 MSP:N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 204 1 221.08938862 ms_run[1]:scanID =8732| ms_run[2]:scanID =8741| ms_run[3]:scanID =8733| ms_run[6]:scanID =8708 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 78.9 99.8 99 78.9 78.9 73.1 90 1 SME 419 419 MSP:N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 221.08938862 ms_run[3]:scanID =8782 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.6 100 60.2 80.6 86.4 72.2 80 1 SME 421 421 MSP:Myo-Inositol; GC-EI-TOF; MS; 6 TMS; BP C6H12O6 O[C@H]([C@@H](O)1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 null Myo-Inositol; GC-EI-TOF; MS; 6 TMS; BP null null [M]1+ 73 1 180.062839524 ms_run[1]:scanID =8832| ms_run[2]:scanID =8846| ms_run[3]:scanID =8833| ms_run[4]:scanID =8811| ms_run[5]:scanID =8812| ms_run[6]:scanID =8809 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.3 57.9 95.7 98.3 98.2 97.5 100 1 SME 423 423 MSP:D-Ribose 5-phosphate; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP C5H11O8P OC(O1)[C@H](O)[C@H](O)[C@H]1COP(O)(O)=O null D-Ribose 5-phosphate; GC-EI-TOF; MS; 5 TMS; 1 MEOX; BP null null [M]1+ 73 1 230.018605362 ms_run[1]:scanID =8900 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81.2 57.2 91.7 81.2 94 60.7 83.8 1 SME 424 424 MSP:N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP C8H15NO6 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 null N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 221.08938862 ms_run[4]:scanID =8880| ms_run[5]:scanID =8880| ms_run[6]:scanID =8878 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 92.3 99.9 17.1 92.3 92.6 87.8 100 1 SME 430 430 MSP:Phytol,mixture of isomers; GC-EI-TOF; MS; 1 TMS; BP C20H40O OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C null Phytol,mixture of isomers; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 143 1 296.30736732 ms_run[1]:scanID =9303| ms_run[2]:scanID =9315| ms_run[3]:scanID =9304| ms_run[4]:scanID =9282| ms_run[5]:scanID =9284| ms_run[6]:scanID =9282 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 95.9 54.7 97.9 95.9 95.5 95.8 97.7 1 SME 431 431 MSP:L(+)-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP C7H14N2O4S OC(=O)[C@@H](N)CCSC[C@@H](N)C(O)=O null L(+)-Cystathionine; GC-EI-TOF; MS; 4 TMS; BP null null [M]1+ 73 1 222.066879348 ms_run[2]:scanID =9466 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 76 58 92.5 76 81.5 58.5 94.2 1 SME 433 433 MSP:Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP C18H30O2 CCC=CCC=CCC=CCCCCCCCC(O)=O null Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 79 1 278.22403162 ms_run[4]:scanID =9559| ms_run[5]:scanID =9561 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 80.8 99.9 97.6 80.8 92.5 73.2 61.2 1 SME 434 434 MSP:Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP C18H32O2 CCCCCC=CCC=CCCCCCCCC(O)=O null Linoleic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 75 1 280.239681684 ms_run[4]:scanID =9557| ms_run[5]:scanID =9519| ms_run[6]:scanID =9517 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.3 100 73.6 83.3 88.2 74.2 87 1 SME 435 435 MSP:Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP C18H30O2 CCC=CCC=CCC=CCCCCCCCC(O)=O null Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 75 1 278.22403162 ms_run[1]:scanID =9578| ms_run[2]:scanID =9592| ms_run[3]:scanID =9578| ms_run[4]:scanID =9555| ms_run[5]:scanID =9559| ms_run[6]:scanID =9557 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.9 100 84.2 98.9 98.7 98.7 100 1 SME 436 436 MSP:L-Tryptophan; GC-EI-TOF; MS; 3 TMS; BP C11H11N2O2 OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1 null L-Tryptophan; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 202 1 203.081504012 ms_run[1]:scanID =9587| ms_run[2]:scanID =9602| ms_run[3]:scanID =9588| ms_run[5]:scanID =9571| ms_run[6]:scanID =9567 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 83.6 55.9 62 83.6 79.2 89.3 85 1 SME 439 439 MSP:Stearic acid; GC-EI-TOF; MS; 1 TMS; BP C18H36O2 CCCCCCCCCCCCCCCCCC(O)=O null Stearic acid; GC-EI-TOF; MS; 1 TMS; BP null null [M]1+ 73 1 284.270981812 ms_run[2]:scanID =9696| ms_run[6]:scanID =9668 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 85 100 71.8 85 89.2 83.4 75.5 1 SME 440 440 MSP:Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 338 1 224.067924904 ms_run[1]:scanID =9692| ms_run[2]:scanID =9708| ms_run[3]:scanID =9692| ms_run[4]:scanID =9672| ms_run[5]:scanID =9672| ms_run[6]:scanID =9670 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 95.6 45.6 91.7 95.6 98.3 94.1 90.7 1 SME 442 442 MSP:Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP C11H12O5 COc(c1)c(O)c(OC)cc(C=CC(O)=O)1 null Sinapic acid; GC-EI-TOF; MS; 2 TMS; BP null null [M]1+ 73 1 224.067924904 ms_run[1]:scanID =9693| ms_run[2]:scanID =9706 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 88.4 44.7 79 88.4 92.2 82 89.8 1 SME 445 445 MSP:Spermidine; GC-EI-TOF; MS; 5 TMS; BP C7H19N3 NCCCCNCCCN null Spermidine; GC-EI-TOF; MS; 5 TMS; BP null null [M]1+ 73 1 145.157349028 ms_run[1]:scanID =9759| ms_run[3]:scanID =9758| ms_run[4]:scanID =9741| ms_run[5]:scanID =9738| ms_run[6]:scanID =9738 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 98.9 99.8 99.9 98.9 98.4 99.2 100 1 SME 447 447 MSP:D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP C6H13O9P OC[C@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 null D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP null null [M]1+ 73 1 260.029170046 ms_run[1]:scanID =9900| ms_run[2]:scanID =9917| ms_run[3]:scanID =9902| ms_run[4]:scanID =9883| ms_run[5]:scanID =9885| ms_run[6]:scanID =9882 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 94.6 60.8 93.6 94.6 93.6 93.6 100 1 SME 449 449 MSP:D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP C6H13O9P OC[C@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 null D-Fructose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP null null [M]1+ 315 1 260.029170046 ms_run[2]:scanID =9915 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 75.1 58.8 97.8 75.1 69.8 83.1 75 1 SME 450 450 MSP:D-Glucose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP C6H13O9P OC(O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O null D-Glucose 6-phosphate; GC-EI-TOF; MS; 6 TMS; 1 MEOX; BP null null [M]1+ 73 1 260.029170046 ms_run[1]:scanID =9976| ms_run[2]:scanID =9992| ms_run[3]:scanID =9977| ms_run[4]:scanID =9958| ms_run[5]:scanID =9959| ms_run[6]:scanID =9956 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93.9 60.4 97.5 93.9 93 92.3 100 1 SME 461 461 MSP:Uridine; GC-EI-TOF; MS; 3 TMS; BP C9H12N2O6 OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2 null Uridine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 204 1 244.068987524 ms_run[3]:scanID =10750| ms_run[5]:scanID =10734 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81.9 59.5 95.7 81.9 74.3 86.8 95.2 1 SME 462 462 MSP:Uridine; GC-EI-TOF; MS; 3 TMS; BP C9H12N2O6 OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2 null Uridine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 73 1 244.068987524 ms_run[4]:scanID =10733| ms_run[6]:scanID =10730 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 73.8 59.8 97.7 73.8 83.5 61.5 69 1 SME 468 468 MSP:Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null null [M]1+ 103 1 342.115662944 ms_run[2]:scanID =11462| ms_run[3]:scanID =11450| ms_run[4]:scanID =11432| ms_run[6]:scanID =11425 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81.7 63.6 42.5 81.7 78.2 79.2 97.5 1 SME 469 469 MSP:Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null null [M]1+ 73 1 342.115662944 ms_run[1]:scanID =11448| ms_run[5]:scanID =11487| ms_run[6]:scanID =11483 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 85.6 61.1 85.5 85.6 75.6 93.3 100 1 SME 470 470 MSP:Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null null [M]1+ 73 1 342.115662944 ms_run[1]:scanID =11503| ms_run[2]:scanID =11525| ms_run[3]:scanID =11507| ms_run[4]:scanID =11486 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 93 59.8 98.8 93 89.3 95.2 100 1 SME 471 471 MSP:Sucrose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@](CO)(O2)[C@@H](O)[C@H](O)[C@@H](CO)2 null Sucrose; GC-EI-TOF; MS; 8 TMS; BP null null [M]1+ 217 1 342.115662944 ms_run[1]:scanID =11505| ms_run[2]:scanID =11521| ms_run[3]:scanID =11508| ms_run[6]:scanID =11487 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 97 58.8 99.2 97 95.5 97.7 100 1 SME 472 472 MSP:Maltose; GC-EI-TOF; MS; 8 TMS; BP C12H22O11 OCC(O1)C(O)C(O)C(O)C1OC(C(CO)2)C(O)C(O)C(O)O2 null Maltose; GC-EI-TOF; MS; 8 TMS; BP null null [M]1+ 73 1 342.115662944 ms_run[1]:scanID =12077| ms_run[2]:scanID =12095| ms_run[3]:scanID =12079| ms_run[4]:scanID =12059| ms_run[5]:scanID =12056| ms_run[6]:scanID =12053 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 81.8 99.9 46.6 81.8 80 79.3 92.3 1 SME 479 479 MSP:Isopentenyladenosine; GC-EI-TOF; MS; 3 TMS; BP C15H21N5O4 CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 null Isopentenyladenosine; GC-EI-TOF; MS; 3 TMS; BP null null [M]1+ 140 1 335.158805572 ms_run[1]:scanID =13517| ms_run[3]:scanID =13519 [,, MS-DIAL algorithm matching score, ] [MS, MS:1000511, ms level, 1] 72.1 100 23.9 72.1 64.1 70.1 100 1