metabolite_name 161107_Smp_2090_A 161107_Smp_2090_B 161107_Smp_2090_C 161107_Smp_371_A 161107_Smp_371_B 161107_Smp_371_C 161107_Smp_Cy_A 161107_Smp_Cy_B 161107_Smp_Cy_C 161107_Smp_Np_A 170213_Smp_Np_B 161107_Smp_Np_C 170213_Smp_Pt_A 161107_Smp_Pt_F 170213_Smp_Pcx_A 170213_Smp_Pcx_B 170213_Smp_Pcx_C 161107_Smp_To_A 161107_Smp_To_B 161107_Smp_To_C 161107_Smp_Tp_A 161107_Smp_Tp_E 161107_Smp_Tp_F 170821_Smp_1771_A 170821_Smp_1771_B 170821_Smp_1771_C 170821_Smp_1314_A 170821_Smp_1314_B 170821_Smp_1314_C 170821_Smp_449_A 170821_Smp_449_B 170821_Smp_449_C 170821_Smp_2021_A 170821_Smp_2021_B 170821_Smp_2021_C 170821_Smp_1545_A 170821_Smp_1545_B 170821_Smp_1545_C 180227_Smp_3430_A 180227_Smp_3430_B 180227_Smp_3430_C 161114_Smp_8501_B 161114_Smp_8501_C 161114_Smp_8501_D 170821_Smp_1314P_A 170821_Smp_1314P_B 170821_Smp_1314P_C 170821_Smp_As9601_A 170821_Smp_As9601_B 170821_Smp_As9601_C 161114_Smp_MED4_D 161114_Smp_MED4_E 161114_Smp_MED4_F 170821_Smp_Nat_A 170821_Smp_Nat_B 170821_Smp_Nat_C 161114_Smp_7803_B 161114_Smp_7803_F 161114_Smp_8102_A 161114_Smp_8102_F 161116_Smp_SA60_A 161116_Smp_SA60_B 161116_Smp_SA60_C 170117_Smp_SA36_A 170117_Smp_SA36_B 170117_Smp_SA36_C 161116_Smp_SA59_A 161116_Smp_SA59_B 161116_Smp_SA59_C 161107_Smp_SA55_A 161107_Smp_SA55_B 170117_Smp_SA55_C 161116_Smp_SA7_A 161116_Smp_SA7_B 170117_Smp_SA7_C 170117_Smp_Och_A 170117_Smp_Och_B 170117_Smp_Och_C 161107_Smp_SA33_A 161107_Smp_SA33_B 161107_Smp_SA33_C 170117_Smp_DSS3_A 170117_Smp_DSS3_B 170117_Smp_DSS3_C 170117_Smp_SA11_A 170117_Smp_SA11_B 170117_Smp_SA11_C 161116_Smp_SA16_A 161116_Smp_SA16_B 161116_Smp_SA16_C 161107_Smp_SA30_A 161107_Smp_SA30_B 161107_Smp_SA30_C 170117_Smp_SA44_B 170117_Smp_SA44_C 170117_Smp_SA48_A 170117_Smp_SA48_B 170117_Smp_SA48_C 170117_Smp_SA53_A 170117_Smp_SA53_B 170117_Smp_SA53_C 161107_Smp_SA42_A 161107_Smp_SA42_B 161107_Smp_SA42_C DHPS 4386.84 5846.78 11928.9 18362.85 17824.06 10908.2 138408.41 132521.58 185037.93 99453.85 96680.6 53574.24 438596.65 858602.46 550.09 610.09 371.54 306135.85 264358.96 275406.65 111993.72 54144.56 71679.98 cysteate 77.25 26.1 74.04 39 18.93 48.55 11920.69 5171.41 6675.08 43.18 30.93 30.15 21.75 17.89 43.87 68.48 33.66 25.79 21.03 8.76 11.49 8.01 7.75 83.85 77.81 45.79 75.01 128.1 52.63 37.79 29.74 22.84 41.7 30.18 26.77 89.21 42.21 49.81 41.07 4.27 50.03 352.43 382.38 7555.13 6753.47 6042.04 8.34 2.95 12.62 22.23 5.54 3.21 13.15 23.96 18.58 22.22 24.42 22.46 8.93 3.47 82.53 573.94 636.96 187.19 181.8 139.45 52.08 29.88 31.45 14.57 13.12 22.94 154.8 207.93 222 24.07 6.4 37.7 54.12 85.46 9.67 29.81 17.57 11.38 17.06 sulfolactate 23.61 26.1 23.16 18.1 22.8 14.02 0.77 11.19 64.81 96.92 40.26 320.98 53.98 20 59.4 130.22 67.46 3256.07 3236.52 2777.94 isethionate 44658.87 40212.31 46203.49 142987.52 162201.42 181715.81 2846.73 3031.07 2808.09 taurine 40.97 60.73 91.85 46.65 39.9 41.24 495.02 358.9 501.44 11.05 18331.35 20375.76 9422.14 378.51 322.1 292.89 3065.35 2836.25 2714.36 387.25 491.64 393.06 5117.2 6324.98 1654.07 5981.93 6402.98 6037.64 15333.33 17361.05 16241.74 8.87 6.92 5.45 56.31 656.71 669.34 12.52 7.24 12.21 52.2 43.11 43.33 20.38 18.84 52.14 110.23 98.85 94.12 4.41 13.68 9.57 10.18 30.05 51.03 12.3 43.25 metabolite_name KEGG ID quantitated m/z DHPS C19675 155.0011 cysteate C00506 167.9966 sulfolactate C16069 168.9812 isethionate C05123 124.9904 taurine C00245 124.0064