TagList 7311if diego sanchez Ea27c Amount [g(FW)] (keep empty) 0.0631 0.0626 0.0617 0.0622 NA 0.0591 NA NA 0.059 0.0625 0.0607 0.0603 NA NA 0.0633 0.0607 0.0606 0.062 0.0608 0.0596 0.0601 0.0627 0.0615 0.0626 0.06 0.0601 0.0607 0.06 0.0602 0.0623 0.0626 0.0614 NA 0.0603 0.0611 0.061 0.0592 0.0614 0.0581 NA 0.0607 0.059 NA NA 0.0592 0.0614 0.0625 0.0634 0.0609 0.0602 0.0598 0.0612 0.0611 NA 0.0629 0.0595 0.062 0.0614 NA 0.0599 0.0625 0.0597 0.0628 0.0599 0.0609 0.0612 0.0598 0.0619 0.0618 0.0623 0.0621 0.0614 0.061 0.0615 0.0618 0.0614 0.0623 0.0622 0.063 0.0609 0.062 0.0627 0.0623 0.0601 0.0613 0.061 0.0592 0.0618 0.0618 0.0636 0.0635 0.0609 0.0609 0.0608 user dbtest Amount injected [g(FW)] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA date 7/16/2026 1:17:25 PM Amount ISTD ISOASCORBATE [mg] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Amount ISTD RIBITOL [mg] (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA BOTTLE (keep empty) 17 37 58 104 55 103 56 51 22 46 18 63 5 4 96 25 21 15 19 61 95 77 91 100 99 76 59 92 7 90 87 69 85 42 26 70 62 98 101 84 47 39 107 83 86 35 34 94 30 89 12 68 14 3 64 9 32 24 6 16 88 28 13 45 20 31 78 48 40 73 10 102 60 44 27 41 33 72 11 43 65 74 57 8 38 71 97 93 36 75 23 66 67 29 Chromatogram-Name 7311if_17 7311if_37 7313if_6 7317if_24 7313if_3 7317if_23 7313if_4 7311if_51 7311if_22 7311if_46 7311if_18 7313if_11 7311if_5 7311if_4 7317if_16 7311if_25 7311if_21 7311if_15 7311if_19 7313if_9 7317if_15 7313if_25 7317if_11 7317if_20 7317if_19 7313if_24 7313if_7 7317if_12 7311if_7 7317if_10 7317if_7 7313if_17 7317if_5 7311if_42 7311if_26 7313if_18 7313if_10 7317if_18 7317if_21 7317if_4 7311if_47 7311if_39 7317if_27 7317if_3 7317if_6 7311if_35 7311if_34 7317if_14 7311if_30 7317if_9 7311if_12 7313if_16 7311if_14 7311if_3 7313if_12 7311if_9 7311if_32 7311if_24 7311if_6 7311if_16 7317if_8 7311if_28 7311if_13 7311if_45 7311if_20 7311if_31 7313if_26 7311if_48 7311if_40 7313if_21 7311if_10 7317if_22 7313if_8 7311if_44 7311if_27 7311if_41 7311if_33 7313if_20 7311if_11 7311if_43 7313if_13 7313if_22 7313if_5 7311if_8 7311if_38 7313if_19 7317if_17 7317if_13 7311if_36 7313if_23 7311if_23 7313if_14 7313if_15 7311if_29 Comment Experiment NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Comment meassurement NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA reihenfolge???? NA NA NA NA NA NA NA NA change chemicals Comment meassurement2 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA CONDITIONS (keep empty) 61 69 64 66 mm 84 b mm 80 21 19 58 b b 54 26 2 49 73 52 36 47 5 42 60 53 76 24 1 23 35 16 b 33 56 4 46 30 72 b 75 27 mm mm 41 81 3 18 44 11 55 34 31 mm 40 13 20 68 b 43 17 32 37 63 7 62 29 9 57 59 67 78 70 45 38 39 8 65 25 51 22 77 82 79 74 83 48 6 15 71 14 28 10 50 Cultivation (greenhouse, fiel, phytothron.....) greenhouse greenhouse greenhouse greenhouse NA greenhouse NA NA greenhouse greenhouse greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse NA NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse Department_GMO_ID NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Experiment 7311 7311 7313 7317 7313 7317 7313 7311 7311 7311 7311 7313 7311 7311 7317 7311 7311 7311 7311 7313 7317 7313 7317 7317 7317 7313 7313 7317 7311 7317 7317 7313 7317 7311 7311 7313 7313 7317 7317 7317 7311 7311 7317 7317 7317 7311 7311 7317 7311 7317 7311 7313 7311 7311 7313 7311 7311 7311 7311 7311 7317 7311 7311 7311 7311 7311 7313 7311 7311 7313 7311 7317 7313 7311 7311 7311 7311 7313 7311 7311 7313 7313 7313 7311 7311 7313 7317 7317 7311 7313 7311 7313 7313 7311 Experimentator (your name) Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Erban Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Erban Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Diego Sanchez Expression_Strength_Ranking NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GC-Method varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow varian5-flow GMO_ID NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GMO_Name NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA GMO_Remark NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Group (working group) AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka AG Kopka Line_Name NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA MS-Method varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 varian5det1850 Optic-Method test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test test Organ_Name shoot shoot shoot shoot NA shoot NA NA shoot shoot shoot shoot NA NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot NA shoot shoot NA NA shoot shoot shoot shoot shoot shoot shoot shoot shoot NA shoot shoot shoot shoot NA shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot shoot RAWNAME 7311if_17 7311if_37 7313if_6 7317if_24 7313if_3 7317if_23 7313if_4 7311if_51 7311if_22 7311if_46 7311if_18 7313if_11 7311if_5 7311if_4 7317if_16 7311if_25 7311if_21 7311if_15 7311if_19 7313if_9 7317if_15 7313if_25 7317if_11 7317if_20 7317if_19 7313if_24 7313if_7 7317if_12 7311if_7 7317if_10 7317if_7 7313if_17 7317if_5 7311if_42 7311if_26 7313if_18 7313if_10 7317if_18 7317if_21 7317if_4 7311if_47 7311if_39 7317if_27 7317if_3 7317if_6 7311if_35 7311if_34 7317if_14 7311if_30 7317if_9 7311if_12 7313if_16 7311if_14 7311if_3 7313if_12 7311if_9 7311if_32 7311if_24 7311if_6 7311if_16 7317if_8 7311if_28 7311if_13 7311if_45 7311if_20 7311if_31 7313if_26 7311if_48 7311if_40 7313if_21 7311if_10 7317if_22 7313if_8 7311if_44 7311if_27 7311if_41 7311if_33 7313if_20 7311if_11 7311if_43 7313if_13 7313if_22 7313if_5 7311if_8 7311if_38 7313if_19 7317if_17 7317if_13 7311if_36 7313if_23 7311if_23 7313if_14 7313if_15 7311if_29 RAWNAME (keep empty) 7311if_17 7311if_37 7313if_6 7317if_24 7313if_3 7317if_23 7313if_4 7311if_51 7311if_22 7311if_46 7311if_18 7313if_11 7311if_5 7311if_4 7317if_16 7311if_25 7311if_21 7311if_15 7311if_19 7313if_9 7317if_15 7313if_25 7317if_11 7317if_20 7317if_19 7313if_24 7313if_7 7317if_12 7311if_7 7317if_10 7317if_7 7313if_17 7317if_5 7311if_42 7311if_26 7313if_18 7313if_10 7317if_18 7317if_21 7317if_4 7311if_47 7311if_39 7317if_27 7317if_3 7317if_6 7311if_35 7311if_34 7317if_14 7311if_30 7317if_9 7311if_12 7313if_16 7311if_14 7311if_3 7313if_12 7311if_9 7311if_32 7311if_24 7311if_6 7311if_16 7317if_8 7311if_28 7311if_13 7311if_45 7311if_20 7311if_31 7313if_26 7311if_48 7311if_40 7313if_21 7311if_10 7317if_22 7313if_8 7311if_44 7311if_27 7311if_41 7311if_33 7313if_20 7311if_11 7311if_43 7313if_13 7313if_22 7313if_5 7311if_8 7311if_38 7313if_19 7317if_17 7317if_13 7311if_36 7313if_23 7311if_23 7313if_14 7313if_15 7311if_29 Remark (to treatment, short description) Ctrol Salt stress Ctrol Ctrol NA Salt stress NA NA Salt stress Salt stress Salt stress Salt stress NA NA Ctrol Ctrol Ctrol Ctrol Ctrol Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol NA Salt stress Salt stress Ctrol Salt stress Ctrol Salt stress NA Ctrol Ctrol NA NA Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Salt stress Salt stress Salt stress NA Ctrol Ctrol Salt stress Salt stress NA Salt stress Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Salt stress Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Ctrol Salt stress Ctrol Salt stress Salt stress Ctrol Salt stress Salt stress Ctrol Ctrol Salt stress Ctrol Ctrol Salt stress Ctrol ReplicaGroupId Ctrol Corniculatus Salt Corniculatus Ctrol Corniculatus Ctrol Corniculatus multi mix Salt Burtii blank multi mix Salt Burtii Salt Lj_MG20 Salt Lj_MG20 Salt Filicaulis blank blank Ctrol Filicaulis Ctrol Glaber Ctrol Uliginosus Ctrol Filicaulis Ctrol Burtii Ctrol Filicaulis Salt Glaber Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Burtii Salt Lj_MG20 Ctrol Uliginosus Salt Lj_MG20 Salt Glaber Ctrol Lj_MG20 blank Salt Glaber Salt Filicaulis Ctrol Uliginosus Salt Lj_Gifu Ctrol Glaber Salt Corniculatus blank Ctrol Burtii Ctrol Glaber multi mix multi mix Ctrol Lj_Gifu Salt Burtii Ctrol Uliginosus Ctrol Lj_MG20 Salt Lj_Gifu Salt Uliginosus Salt Filicaulis Salt Glaber Salt Glaber multi mix Ctrol Lj_Gifu Ctrol Lj_MG20 Salt Lj_MG20 Salt Corniculatus blank Salt Lj_Gifu Ctrol Lj_MG20 Salt Glaber Ctrol Lj_Gifu Ctrol Corniculatus Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Salt Uliginosus Salt Filicaulis Salt Filicaulis Salt Corniculatus Ctrol Burtii Salt Corniculatus Salt Lj_Gifu Ctrol Lj_Gifu Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Filicaulis Salt Lj_MG20 Ctrol Burtii Salt Burtii Salt Burtii Ctrol Burtii Salt Burtii Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_MG20 Salt Corniculatus Ctrol Lj_MG20 Ctrol Glaber Salt Uliginosus Ctrol Filicaulis SAMPID (polar, lipid, mixed phase) POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI POL*MEOX*TMS*SL*TOFI Sample-Method V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos ende 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos ende 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 3 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 V5-10-inline endlos qc und proben stufe 2 von 3 V5-10-inline endlos qc und proben stufe 1 von 3 SAMPTEXT Ctrol Corniculatus Salt Corniculatus Ctrol Corniculatus Ctrol Corniculatus multi mix Salt Burtii blank multi mix Salt Burtii Salt Lj_MG20 Salt Lj_MG20 Salt Filicaulis blank blank Ctrol Filicaulis Ctrol Glaber Ctrol Uliginosus Ctrol Filicaulis Ctrol Burtii Ctrol Filicaulis Salt Glaber Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_Gifu Salt Filicaulis Ctrol Filicaulis Ctrol Burtii Salt Lj_MG20 Ctrol Uliginosus Salt Lj_MG20 Salt Glaber Ctrol Lj_MG20 blank Salt Glaber Salt Filicaulis Ctrol Uliginosus Salt Lj_Gifu Ctrol Glaber Salt Corniculatus blank Ctrol Burtii Ctrol Glaber multi mix multi mix Ctrol Lj_Gifu Salt Burtii Ctrol Uliginosus Ctrol Lj_MG20 Salt Lj_Gifu Salt Uliginosus Salt Filicaulis Salt Glaber Salt Glaber multi mix Ctrol Lj_Gifu Ctrol Lj_MG20 Salt Lj_MG20 Salt Corniculatus blank Salt Lj_Gifu Ctrol Lj_MG20 Salt Glaber Ctrol Lj_Gifu Ctrol Corniculatus Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Salt Uliginosus Salt Filicaulis Salt Filicaulis Salt Corniculatus Ctrol Burtii Salt Corniculatus Salt Lj_Gifu Ctrol Lj_Gifu Ctrol Lj_Gifu Salt Uliginosus Ctrol Corniculatus Ctrol Glaber Ctrol Filicaulis Salt Lj_MG20 Ctrol Burtii Salt Burtii Salt Burtii Ctrol Burtii Salt Burtii Salt Lj_Gifu Ctrol Uliginosus Ctrol Lj_MG20 Salt Corniculatus Ctrol Lj_MG20 Ctrol Glaber Salt Uliginosus Ctrol Filicaulis SAMPTEXT (short differentiation to other samples) Ctrol Corniculatus_1 Salt Corniculatus_3 Ctrol Corniculatus_4 Ctrol Corniculatus_6 multi mix Salt Burtii_6 blank multi mix Salt Burtii_2 Salt Lj_MG20_3 Salt Lj_MG20_1 Salt Filicaulis_4 blank blank Ctrol Filicaulis_6 Ctrol Glaber_2 Ctrol Uliginosus_2 Ctrol Filicaulis_1 Ctrol Burtii_1 Ctrol Filicaulis_4 Salt Glaber_6 Salt Lj_Gifu_5 Ctrol Uliginosus_5 Ctrol Lj_Gifu_6 Salt Filicaulis_6 Ctrol Filicaulis_5 Ctrol Burtii_4 Salt Lj_MG20_6 Ctrol Uliginosus_1 Salt Lj_MG20_5 Salt Glaber_5 Ctrol Lj_MG20_4 blank Salt Glaber_3 Salt Filicaulis_2 Ctrol Uliginosus_4 Salt Lj_Gifu_4 Ctrol Glaber_6 Salt Corniculatus_6 blank Ctrol Burtii_3 Ctrol Glaber_3 multi mix multi mix Ctrol Lj_Gifu_5 Salt Burtii_3 Ctrol Uliginosus_3 Ctrol Lj_MG20_6 Salt Lj_Gifu_2 Salt Uliginosus_5 Salt Filicaulis_1 Salt Glaber_4 Salt Glaber_1 multi mix Ctrol Lj_Gifu_4 Ctrol Lj_MG20_1 Salt Lj_MG20_2 Salt Corniculatus_2 blank Salt Lj_Gifu_1 Ctrol Lj_MG20_5 Salt Glaber_2 Ctrol Lj_Gifu_1 Ctrol Corniculatus_3 Salt Uliginosus_1 Ctrol Corniculatus_2 Ctrol Glaber_5 Salt Uliginosus_3 Salt Filicaulis_3 Salt Filicaulis_5 Salt Corniculatus_1 Ctrol Burtii_6 Salt Corniculatus_4 Salt Lj_Gifu_3 Ctrol Lj_Gifu_2 Ctrol Lj_Gifu_3 Salt Uliginosus_2 Ctrol Corniculatus_5 Ctrol Glaber_1 Ctrol Filicaulis_3 Salt Lj_MG20_4 Ctrol Burtii_5 Salt Burtii_4 Salt Burtii_1 Ctrol Burtii_2 Salt Burtii_5 Salt Lj_Gifu_6 Ctrol Uliginosus_6 Ctrol Lj_MG20_3 Salt Corniculatus_5 Ctrol Lj_MG20_2 Ctrol Glaber_4 Salt Uliginosus_4 Ctrol Filicaulis_2 SORTING (keep empty) NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA Species_Name (ara,potatoe,yeast....) Lotus Corniculatus Lotus Burtii Lotus Corniculatus Lotus Corniculatus NA Lotus Burtii NA NA Lotus Burtii Lotus japonicus MG28 Lotus japonicus MG26 Lotus Filicaulis NA NA Lotus Filicaulis Lotus Glaber Lotus Uliginosus Lotus Filicaulis Lotus Burtii Lotus Filicaulis Lotus Glaber Lotus japonicus Gifu Lotus Uliginosus Lotus japonicus Gifu Lotus Filicaulis Lotus Filicaulis Lotus Burtii Lotus japonicus MG31 Lotus Uliginosus Lotus japonicus MG30 Lotus Glaber Lotus japonicus MG23 NA Lotus Glaber Lotus Filicaulis Lotus Uliginosus Lotus japonicus Gifu Lotus Glaber Lotus Corniculatus NA Lotus Burtii Lotus Glaber NA NA Lotus japonicus Gifu Lotus Uliginosus Lotus Burtii Lotus japonicus MG25 Lotus japonicus Gifu Lotus Uliginosus Lotus Filicaulis Lotus Glaber Lotus Glaber NA Lotus japonicus Gifu Lotus japonicus MG20 Lotus japonicus MG27 Lotus Corniculatus NA Lotus japonicus Gifu Lotus japonicus MG24 Lotus Glaber Lotus japonicus Gifu Lotus Corniculatus Lotus Uliginosus Lotus Corniculatus Lotus Glaber Lotus Uliginosus Lotus Filicaulis Lotus Filicaulis Lotus Corniculatus Lotus Burtii Lotus Corniculatus Lotus japonicus Gifu Lotus japonicus Gifu Lotus japonicus Gifu Lotus Corniculatus Lotus Corniculatus Lotus Glaber Lotus Filicaulis Lotus japonicus MG29 Lotus Burtii Lotus Burtii Lotus Burtii Lotus japonicus MG22 Lotus Burtii Lotus japonicus Gifu Lotus Uliginosus Lotus Uliginosus Lotus Corniculatus Lotus japonicus MG21 Lotus Glaber Lotus Uliginosus Lotus Filicaulis Substrate (hydroponic, soil..) soil soil soil soil NA soil NA NA soil soil soil soil NA NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil NA soil soil soil soil soil soil NA soil soil NA NA soil soil soil soil soil soil soil soil soil NA soil soil soil soil NA soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil soil Tray-No 17 37 6 24 3 23 4 51 22 46 18 11 5 4 16 25 21 15 19 9 15 25 11 20 19 24 7 12 7 10 7 17 5 42 26 18 10 18 21 4 47 39 27 3 6 35 34 14 30 9 12 16 14 3 12 9 32 24 6 16 8 28 13 45 20 31 26 48 40 21 10 22 8 44 27 41 33 20 11 43 13 22 5 8 38 19 17 13 36 23 23 14 15 29 Treatment (light, fertilzer...) BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 NA NA BD+N2 BD+N2 BD+N2 BD+N2 NA NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 NA NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 NA BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 BD+N2 Vial-ID 61 69 64 66 mm 84 b mm 80 21 19 58 b b 54 26 2 49 73 52 36 47 5 42 60 53 76 24 1 23 35 16 b 33 56 4 46 30 72 b 75 27 mm mm 41 81 3 18 44 11 55 34 31 mm 40 13 20 68 b 43 17 32 37 63 7 62 29 9 57 59 67 78 70 45 38 39 8 65 25 51 22 77 82 79 74 83 48 6 15 71 14 28 10 50 GMD Metabolite Id Metabolite name class MPIMP Metabolite Metabolite isotopomer Metabolite stereoisomer Metabolite formula InChI Metabolite CAS ChEBI KEGG MapMan GMD Analyte Id Analyte name MPIMP Analyte Analyte isotopomer Analyte formula Analyte CAS analyte quality retention standard quantitative standard equally favoured metabolites 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- Alkane M000570 101 n- C36H74 InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 630-06-8 2994bc5d-52be-44f8-9824-0253a3bd2243 Hexatriacontane, n- A360001 101 C36H74 630-06-8 True False False 1 3.126537 0.8960772 25.85157 3.066787 96.69953 0.7540146 100 6.984044 7.294658 1.335629 3.707584 28.91605 98.22205 34.98543 3.190369 6.396897 5.755085 7.444591 7.35819 20.53024 3.467876 9.052189 17.87208 7.179212 2.225119 7.417969 16.4265 2.147836 5.141378 1.323712 4.240362 22.84871 25.70642 1.920687 6.791777 11.42132 7.719533 11.38712 2.565696 35.45454 5.611046 2.042972 6.376836 42.62072 4.048236 1.375752 3.377513 2.157199 2.572456 5.58338 5.517918 12.39308 11.9374 33.69529 11.39104 7.467597 3.968053 4.23899 42.51918 6.895068 4.312657 3.701615 16.88092 1.53827 6.381497 3.942175 4.86273 2.757648 2.177022 7.817644 10.7407 5.528097 15.78175 3.05072 10.48692 1.051367 1.197276 31.09661 7.841305 2.168966 13.69085 14.89431 17.99034 7.193315 6.336568 6.582583 1.55755 8.342377 5.240536 12.41351 4.145122 14.63871 8.890602 1.843134 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine e449a211-33fc-45f4-b4f4-03cde1d4f4bf Threonine (3TMS) A140001 101 C13H33NO3Si3 64569-35-3 False False False 1 4.881788 6.637173 1.929517 1.227634 65.28187 33.66122 61.77747 12.92639 12.68004 19.35434 28.48544 2.330142 12.00887 7.090212 4.039798 16.77562 16.59876 5.319762 9.719844 8.356997 11.86633 4.001753 14.69863 19.73192 3.403056 16.86983 13.08869 5.342087 5.654563 11.9318 12.11098 9.323437 3.613482 3.199501 10.85153 4.571553 46.17711 100 6.945075 23.67075 6.085575 9.872046 15.30658 4.89793 28.42836 9.333589 5.161855 74.50365 13.02143 15.69835 22.74847 7.575574 11.26288 9.638601 18.27781 4.553 10.01157 5.697692 2.915726 7.889484 3.501838 13.92886 9.872687 3.705255 3.723441 8.460702 8.263214 3.221475 10.31484 3.018517 3.197101 8.729015 18.34167 19.28503 19.05996 13.62611 36.45841 11.63253 11.19872 16.04382 2.637195 4.67293 13.37198 10.57781 2.829169 4.722722 10.68762 55a8b4d8-6588-403a-93ad-7bf5be11c23e Lyxose Sugar (Pentose, aldose) M000576 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 1114-34-7 C00476 71aa498f-defe-4789-b72d-042dbefecc50 Lyxose (1MEOX) (4TMS) BP A164008 101 C18H45NO5Si4 False False False 1 18.01883 17.03168 25.11839 23.13435 86.18301 3.878105 81.92506 13.67596 47.92404 32.32983 23.56938 34.6534 36.8607 69.02312 27.69697 17.21551 46.87383 19.29217 2.809619 100 13.45655 19.6068 31.65361 23.32829 28.57736 49.78245 43.79913 18.20668 25.96686 19.77681 24.72016 74.46564 1.821386 23.07181 14.92921 19.06855 27.66987 38.61382 53.55208 11.69181 3.900218 56.75895 27.83459 3.64775 23.90607 12.45959 17.89933 13.47868 75.56822 14.20724 25.16486 41.81518 13.57534 23.65246 17.83582 12.35543 23.998 22.88457 23.93038 25.55907 25.62556 20.61317 20.77292 13.75753 20.55319 19.47887 3.69876 12.25255 12.95407 26.43011 35.3558 15.20849 37.5154 36.11477 20.91136 7.723924 6.019962 17.17785 18.48383 3.923956 73.50816 36.43632 12.02775 22.3257 24.61791 23.90065 32.15184 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine bf5a0557-4266-4b72-8682-05c6d61973a8 Asparagine (4TMS) MP A161004 101 C16H40N2O3Si4 False False False 1 8.743904 54.93847 51.05532 26.21178 48.84203 89.62527 4.073999 6.022701 19.30034 12.74255 23.94098 15.89716 56.72332 37.77775 12.73306 5.758217 20.20797 9.251112 100 4.331074 70.33248 7.018002 9.530457 8.702858 51.59681 13.5117 8.180951 33.07858 22.25888 9.334962 10.68656 8.420801 21.02825 46.83484 69.40712 14.29914 46.38483 4.027337 16.50529 6.099977 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 4.232725 3.132559 40.79179 3.953652 6.887642 34.17741 3.329375 3.224007 8.630532 3.800884 3.447288 7.160794 18.13323 27.41601 4.295026 3.249937 8.643027 4.795533 0.8993776 8.416562 15.0153 100 37.9341 16.19806 5.772786 10.32912 4.720462 18.05557 39.8844 20.23761 6.421785 5.634722 12.22405 6.139282 12.98113 4.7675 4.860637 1.963443 0.4248361 9.063447 13.51668 15.51941 2.29103 3.735706 3.214377 13.77055 8.022766 7.889011 10.20805 4.877584 4.252481 4.321424 86853840-8490-4c46-9a98-0493810bcbc2 Gulonic acid Acid (Hexonic) M000598 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 C00817 gulonate ffcc7b49-5d41-4f7b-aba3-0844d450ca1a Gulonic acid (6TMS) A196001 101 C24H60O7Si6 True False False 1 5.321967 10.63857 5.265965 83.53989 19.31651 100 8.211452 3.892134 4.376252 5.007711 3.027651 6.595993 2.64958 17.9423 61.89421 11.71427 6.635888 4.432524 26.8956 3.352056 4.693675 5.864273 42.41317 23.16932 19.33484 5.850731 77.47665 85.64504 8.864391 12.61609 5.135616 43.05642 2.487321 6.824255 7.151086 5.839932 82.49035 5.356811 6.39077 16.64968 72.96081 4.993313 5.254578 14.21484 5.992334 3.656506 8.226142 4.387157 6.513471 6.758092 9.473501 15.66586 12.84447 44.70259 12.6366 11.84898 6.37105 10.10725 3.177129 21.75848 14.88373 14.7899 18.74924 9.086875 39.25715 9.661702 3.667907 4.836583 4.223633 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 34608af7-9e64-4a2e-a1fc-0a2b67a95d2c Siloxane A233004 101 True False False 1 1.509822 6.742893 2.026079 3.63594 35.67573 4.458086 32.66061 66.24575 2.010032 2.612521 2.558955 10.72576 13.97224 48.18773 4.721244 7.336016 5.92596 1.272117 26.34678 13.93659 5.316032 9.424509 9.145626 8.704839 6.880376 3.248697 2.108618 4.109741 6.896774 2.576613 1.291897 4.699924 15.55581 6.506237 1.848836 3.891423 7.460021 17.40077 4.768025 100 7.572681 2.191044 32.49913 36.16203 6.515583 13.43028 20.37431 2.939198 1.310125 1.607272 1.074939 22.88383 1.787967 39.86395 2.344493 1.206058 12.94215 2.061574 47.11525 20.82749 2.864773 3.226304 8.572288 2.895273 3.764461 4.35656 5.928539 4.626956 15.44308 2.536131 6.237222 18.90122 9.185233 1.897992 2.272088 2.203867 4.543824 29.90859 3.732494 20.12833 1.826154 14.58008 0.8762147 6.473571 4.768115 1.987144 3.352365 20.64639 24.42796 34.02132 2.572128 2.535532 2.714905 7.653415 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline d29c76ea-fe7c-45e9-aeab-0bfe5d81663e Proline [+CO2] (2TMS) A159001 101 C13H25NO6Si2 False False False 1 14.41683 0.2285455 11.63069 54.09183 7.176524 48.11913 33.19191 49.20533 100 1.134234 0.1590149 7.749838 43.63849 0.9079152 54.6278 0.3680092 59.3203 34.9412 18.0603 0.4575502 5.572151 45.60991 63.26003 9.724939 10.68061 8.913549 59.24113 64.60545 9.453799 22.61588 16.52286 22.76706 6.349662 0.3159565 85.59619 5.2117 50.33979 12.35708 0.4304804 5.454886 12.86091 32.53679 31.1502 22.25262 0.3273914 11.05347 35.09437 0.2870552 4.405535 54.47095 71.9049 58.14634 44.04957 59.79413 26.05167 0.2024242 4.52231 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 00688377-9e91-4119-b1b0-0faa15f069c0 Siloxane A247006 101 True False False 1 5.666696 3.834319 35.41995 4.527544 41.63184 100 3.440867 3.015941 11.16232 4.716808 5.828102 25.89029 15.42965 4.665627 8.650371 10.92497 7.890445 2.27155 3.069514 9.074384 2.607681 7.286157 7.428374 16.25298 5.690962 44.78767 38.53932 5.951064 10.70524 14.23327 2.886477 18.113 48.46082 10.19689 13.46265 5.060379 6.517124 4.220993 3.9308 7.136106 4.641025 12.88449 1.582349 4.651842 18.58417 9.336579 4.332464 2.591545 3.303396 30.40421 12.82504 15.20129 3.812362 4.046842 21.05964 20.76194 27.66283 6.477372 55a8b4d8-6588-403a-93ad-7bf5be11c23e Lyxose Sugar (Pentose, aldose) M000576 101 D- C5H10O5 InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 1114-34-7 C00476 ff2df785-8005-40c0-afc7-138b9b2d208b Lyxose (1MEOX) (4TMS) MP A165006 101 C18H45NO5Si4 True False False 1 3.496991 4.604392 7.647276 6.056921 100 3.047457 76.54012 6.602031 5.474807 4.106392 7.624669 8.772765 10.21706 11.25706 6.210221 11.9416 6.414826 13.2952 5.799849 4.770307 6.949193 11.52118 5.088416 10.18193 7.144951 5.925629 6.729998 6.487616 6.257978 8.121902 9.680157 3.229686 7.854965 8.93428 91.00183 95.50581 4.193332 9.625787 4.859556 4.054928 6.839679 6.157602 87.02718 6.812425 4.766937 7.638434 2.949865 3.810351 5.223304 4.264747 8.074551 2.568557 5.875083 9.523593 3.523978 6.02903 5.11872 6.716727 3.959242 3.654692 2.652238 7.879289 5.893521 9.155252 4.418064 7.677047 3.337345 3.961057 8.470334 6.784379 10.94403 6.687413 4.369682 7.89 3.773314 8.192885 f34401d0-9cf1-428f-acb9-26935446580d Dehydroascorbic acid Acid (Hydroxy) M000082 101 L- C6H6O6 InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 490-83-5 ChEBI:27956 C05422 dehydroascorbate dca18bd3-9317-4c2e-b7b7-139a69121396 Dehydroascorbic acid dimer (2MEOX) MP A185002 101 True False False 1 27.42149 23.22688 21.14095 19.58121 100 12.38853 64.1712 30.38442 33.81381 49.38858 27.64142 22.52916 32.15129 30.59547 17.39845 18.61797 20.21898 30.56921 29.35727 37.57356 42.61107 20.86481 20.91833 26.35388 33.57576 26.97574 59.06505 22.52332 19.9016 35.49809 33.66989 35.90071 32.9871 25.96596 28.02529 9.029552 13.59938 29.14061 56.1095 44.94033 6.615963 22.46152 18.41833 33.28306 33.68051 32.57591 22.18404 21.12629 60.35994 49.8937 27.20935 27.75228 28.53754 17.34829 25.8644 16.82475 35.07171 11.48345 27.99311 19.92082 11.75851 22.18056 45.40395 40.68571 24.10498 28.036 14.02131 25.71275 28.24181 33.93002 30.87411 30.17393 17.49843 19.46738 57.77974 23.70005 17.16532 14.95441 11.71678 38.57932 66.72481 32.19883 22.42257 22.52582 13.04704 25.12504 19.55981 20.29855 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 8.068121 4.386383 23.82537 11.56491 2.77163 8.621878 4.479504 8.964098 35.08971 22.51595 11.82987 35.9252 16.44998 5.374289 41.35819 11.99106 22.11269 100 40.78471 16.72237 19.5911 12.64321 5.155273 26.08876 7.966277 10.10291 14.98761 6.651031 18.91199 45.23581 19.43441 12.44798 11.18951 3.328407 4.368003 28.71228 3.414622 33.36156 8.559911 16.47504 31.70029 17.40683 16.32678 13.20896 42.16286 11.1912 8.238235 16.02853 19.19129 13.98868 7.937392 37.76512 4.058619 22.64558 12.53736 6.797809 9.468048 9.609649 18.43374 20.23563 8.236019 24.7166 13.20122 36.91943 10.17203 8.875987 26.58892 7.449869 9.007892 10.34127 8.455854 11.23712 8.14271 5.114542 8.382285 19.19832 48.75362 9.41174 21.92284 9.658597 13.13826 22.64111 10.60692 359ac986-ed5d-40be-92fa-52375caa8868 Glyceric acid Acid (Hydroxy) M000073 101 L- C3H6O4 InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 28305-26-2 ChEBI:32398 C00258 glycerate c926563f-1dd6-4eaf-b7ff-17cf3ab60d21 Glyceric acid (3TMS) A135003 101 C12H30O4Si3 38191-87-6 True False False 1 16.97248 32.41186 28.69424 26.73219 38.78342 40.3039 51.37984 31.88219 21.05814 18.22978 29.72457 13.14891 23.65269 66.89122 13.86374 23.10182 27.51585 39.49768 43.48963 100 75.90009 28.24194 14.90618 12.60428 26.87736 35.66626 23.73471 41.25132 19.41179 35.4996 20.54053 42.48063 44.06227 27.36013 36.16295 23.24398 21.31539 43.18264 39.09139 31.85058 45.65022 49.66932 13.41336 49.46149 24.88177 21.59901 33.03319 35.74631 45.47904 50.30492 16.08544 24.54129 19.90997 35.06343 16.34892 38.51785 36.88802 28.47048 30.65829 20.49581 15.92682 26.10993 23.13953 18.76764 22.10589 18.48032 31.77957 38.2872 33.37793 33.94285 22.40156 31.92844 13.65143 17.76064 19.04264 17.82181 36.49415 28.56701 20.44406 37.58883 43.20274 60.04084 25.11078 65.50329 16.30773 17.18954 17.15727 13.18147 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- Alkane M000550 101 n- C22H46 InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 629-97-0 ChEBI:46050 abd59c73-3ca6-4508-b950-18336db59be3 Docosane, n- A220001 101 C22H46 629-97-0 True False False 1 7.007402 8.06282 15.66965 13.26321 50.34964 8.618191 47.83895 55.64919 10.02916 10.51945 9.256135 19.71634 71.33372 36.76492 10.82407 13.83524 17.61227 8.65224 20.40378 17.79722 12.93119 14.54291 39.23205 31.87599 11.6091 12.28487 16.84078 11.26127 7.706382 8.918997 16.01058 25.60858 55.58433 11.88442 11.53939 16.4995 10.12405 42.84245 15.66794 100 29.34071 11.30767 49.47065 65.08481 15.20701 10.61848 11.40582 12.18523 10.47819 11.3047 7.247983 12.35849 11.55506 54.34734 14.03534 11.38717 14.18028 10.8155 37.55408 9.5495 14.69778 12.92102 13.49729 14.70526 8.252707 11.02532 16.97979 11.22021 9.285038 11.35713 11.71589 24.02784 14.58125 11.18908 13.951 10.53282 6.871096 34.07158 10.62661 13.85035 10.83564 32.08477 10.30004 7.962278 24.11382 8.64713 10.62146 22.08241 17.86346 28.92557 10.70523 13.64291 11.0404 9.506627 46dd083d-bfd3-4ce1-b2d9-6c6d5fefd3d9 Benzoic acid, 4-hydroxy- Acid (Aromatic) M000463 101 C7H6O3 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 99-96-7 ChEBI:30763 C00156 268378c6-0982-40e1-96ac-1a26f13758a3 Benzoic acid, 4-hydroxy- (2TMS) A164003 101 C13H22O3Si2 2078-13-9 True False False 1 5.425141 14.52011 1.762887 7.073395 12.61603 10.75406 100 3.473609 14.89403 5.151129 4.636547 2.786222 15.23322 24.8541 3.570426 18.65148 5.548929 4.76854 8.981349 11.43388 12.83635 3.836982 12.2712 4.799476 3.355813 2.532542 1.374001 14.89716 15.08208 7.367932 19.70436 3.195745 18.83359 7.113563 47.40924 18.06337 57.1092 13.16659 22.53277 27.17472 4.173401 11.08994 1.708114 2.453018 8.341167 3.953106 12.6863 7.170269 1.83228 14.51567 8.743576 3.554093 1.643566 13.22906 2.861281 23.54485 6.006691 10.81084 22.20552 13.80845 11.2708 6.260999 2.241111 16.64043 3.436857 10.93779 8.902703 18.02843 13.32718 20.4524 3.356267 29.54091 4.403838 40.90855 0.3956051 37.02349 5.819106 5.158923 8.544115 19.21223 25.95358 8.472478 8.407079 9.20869 16.53632 582c8556-f5a9-462d-b956-1e81f69195d3 NA A251003 101 True False False 1 10.46734 17.72938 5.942604 6.341341 16.97448 20.42875 44.57916 100 10.94777 15.16565 12.78885 17.64805 82.42184 26.39145 17.47299 52b6ca34-55ed-41a0-be2a-45aabdc4dc81 Saccharic acid Acid (Hexaric) M000093 101 D- C6H10O8 InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 87-73-0 ChEBI:16002 C00818 saccharate c98be9bb-ceb5-4886-aa9d-1f8f274a2cef Saccharic acid (6TMS) A201001 101 C24H58O8Si6 True False False 1 44.66094 58.6393 34.34956 39.97684 100 39.10456 87.9162 35.21885 34.62373 33.02535 33.82027 20.65628 13.82261 19.21993 32.82356 10.49022 21.6672 53.44844 15.46045 41.40858 97.13823 10.02499 56.29162 23.79126 19.04252 49.73747 33.67192 12.91703 30.64557 27.76661 19.90869 13.47005 49.3721 27.27742 9.467339 69.9073 29.81858 45.22326 18.62858 35.93165 43.4964 99.0329 97.53198 46.39846 18.73947 7.918982 20.57248 89.35358 15.21988 38.15889 42.46419 47.73919 96.37897 41.6697 28.20662 23.4821 52.29868 69.37791 19.44343 38.03949 67.1461 28.02122 44.42337 44.07505 43.80027 19.70933 29.44333 35.81161 45.70068 25.54384 47.09174 94.03465 61.36655 59.62526 17.857 39.57813 56.29596 12.65202 45.57239 36.31849 37.20181 30.57136 35.38021 43.56191 92.72316 8.74267 18.59113 32.42575 22.85656 55.33274 25.34281 17.83288 f086c74e-f4cb-44fb-a12f-72d5258cc060 Trehalose, alpha,beta- Sugar (Disaccharide) M000672 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 585-91-1 C01083 85d7545d-e587-46f1-a760-200ff4eb770f Trehalose, alpha,beta- (8TMS) A274008 101 C36H86O11Si8 True False False 1 1.85158 9.80124 3.625741 1.576799 61.88787 6.87527 37.69812 8.707355 6.199716 8.664521 100 2.401183 1.617861 3.273459 5.996777 30.1859 19.03565 56.0795 4.117748 7.145594 7.525527 5.5992 6.52632 5.186364 66.35882 32.65913 10.03215 2.196345 97.90885 10.93984 11.99508 7.904757 1.692821 37.41308 6.551911 28.88981 6.843154 6.12279 11.8684 22.66482 2.22357 9.077129 22.31262 31.77461 1.848157 3.807749 10.72286 4.227114 1.814756 3.932142 40.25686 38.80064 13.34797 2.657129 11.57465 32.16468 14.06888 9.40985 6.493353 8.958379 10.66192 8.690004 8.622063 36.89303 11.39469 1.410102 6.524785 5.630075 3ba0b873-9a60-4344-ba35-21958595b52f Alanine, 2,3,3,3-d4- (2TMS) A110001 21104 C9H19(2H)4NO2Si2 False False False 1 21.29281 27.91068 38.89061 31.10757 31.43459 17.19861 51.40975 23.76289 26.15967 29.0657 19.14313 44.41026 69.86376 44.26588 28.05263 36.39672 62.28749 25.92374 33.34825 39.43124 39.25443 28.76754 100 49.2528 29.51728 31.59681 25.37459 24.81126 28.81102 19.28216 40.23465 54.80446 53.09335 27.89005 31.73796 35.91182 27.58368 58.08728 41.09906 52.82781 48.68827 31.86733 22.6522 39.81666 33.3829 23.77071 34.60843 20.0247 24.74082 26.63148 16.85496 31.02473 38.09278 39.41824 27.45366 33.31519 26.84194 18.3238 71.92343 20.80759 26.94636 25.90136 31.65228 27.24616 19.2274 23.64931 29.39032 32.63485 22.29888 23.74888 26.83374 37.47758 16.12554 29.72877 33.1264 27.60718 14.34834 46.36774 26.19503 28.89118 25.22522 35.60527 22.47149 12.78104 43.787 19.73941 19.52113 36.40316 56.79287 49.28779 26.76719 35.65176 21.99959 25.74918 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline e4bfc9c6-7efc-45df-82c3-2a15e7fb6d36 Proline (2TMS) A132003 101 C11H25NO2Si2 7364-47-8 True False False 1 0.3330313 1.63788 34.33327 8.382037 0.846445 0.5608441 0.5653704 0.4646693 32.51935 0.5078583 15.42891 18.79064 3.989769 24.80321 0.1119654 47.0107 21.41249 1.665451 2.68249 1.551562 9.296566 18.67681 0.8294079 0.09038258 0.9737123 8.866796 1.731911 2.427069 0.1428914 1.030209 2.261698 1.604388 62.86068 100 28.78627 1.36156 4.840586 0.8382685 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 40.457 49.83555 40.87374 50.46864 80.45925 25.83811 70.8003 27.34671 27.04778 28.43428 59.43311 23.8044 17.85275 5.641348 24.1086 19.43471 21.0274 32.9469 14.05556 6.084596 12.93833 52.42136 23.00483 23.12768 22.5568 6.169663 28.87095 21.61034 21.41446 28.91901 57.86416 5.193617 17.37817 17.77449 41.23077 15.88863 20.24891 59.02547 66.69047 16.37463 25.34259 4.020958 16.52136 21.30507 4.841839 36.30495 35.69823 35.46309 100 13.34892 14.60321 27.37495 57.50239 15.80054 14.94215 20.36417 16.20233 36.44582 7.191859 40.7834 18.23774 4.576765 48.9718 38.39943 52.52084 16.04842 49.72901 17.15418 15.6925 14.99644 3.840009 50.22564 14.21233 22.03703 23.23016 21.90074 25.1968 26.87821 16.37521 26.55271 20.09827 7.505358 18.20524 62.8966 14.13368 17.38254 4.536225 23.82447 a88519cb-a562-4c9c-b925-0a6b1701f841 Gluconic acid lactone Acid (Hexonic, lactone) M000638 101 D- C6H10O6 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 90-80-2 ChEBI:16217 C00198 c8b03269-f3c8-4ca3-ae87-2ec9239493e3 Gluconic acid-1,5-lactone (4TMS) A189008 101 C18H42O6Si4 True False False 1 0.3312737 0.62489 0.6367143 0.4364386 93.61634 0.1237769 92.08438 0.6040939 1.25686 1.002985 1.228334 0.9039636 0.7408788 0.6321155 0.6488948 0.4762673 1.375736 0.5268165 0.3816309 0.7877313 0.5001026 1.074041 0.8524995 1.068767 0.5768832 0.3108592 0.9096943 0.4874828 0.758871 0.7127442 1.489839 0.5148896 0.1757749 0.446601 0.4184005 0.2966698 0.5899708 100 99.80794 0.3498165 0.2007432 0.4468872 0.5569671 0.6423424 0.1914192 0.8770741 0.2753578 0.5781026 97.03225 0.4364186 0.3000085 1.359733 0.3769872 0.7344809 0.4811183 0.8223334 0.4323204 0.3734483 0.2561555 0.5075596 0.4013427 0.2769077 0.927947 0.8299304 0.5237661 0.705613 0.4284545 0.2610179 0.3426106 0.4751792 0.2368061 0.5091154 0.302247 1.053042 0.7882731 0.4526565 0.09636089 0.1096633 0.9627138 0.5515302 0.2224303 0.4522786 0.9518767 0.6195816 0.6475711 0.5354332 0.2881424 0.9761946 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 1.8636 0.9087237 1.089905 0.9619554 82.22404 0.0843479 100 1.392615 2.523638 2.660502 1.02185 1.341678 1.564272 1.317481 2.279906 2.562991 1.640277 0.6861474 0.1624942 0.1834279 1.22148 1.637116 2.894335 2.312771 2.725119 1.036226 1.424998 1.534826 2.401752 1.318112 2.099651 1.191403 1.621232 1.3158 79.87596 91.09258 1.764479 0.2720419 1.161865 1.349743 0.8827648 1.854798 0.9533351 0.7798394 78.59473 1.910864 1.184952 3.282596 2.093332 0.6797614 0.9814389 0.8610406 2.006346 0.7323165 1.101043 1.012339 1.337189 1.345719 1.996731 1.336335 1.082334 2.139859 1.182868 0.9696611 0.8516936 0.9397716 1.565612 1.950412 1.021461 1.878917 1.292777 0.3996746 0.807236 2.572132 1.189803 1.404209 0.9359248 0.5708102 0.6608084 1.056386 1.894412 2.226712 ef5de549-7af1-4d1b-a53a-1e4256301878 Malic acid, 2-methyl- Acid (Hydroxy) M000066 101 D(-)- C5H8O5 InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CHEBI:15586 C00815 citramalate c4f6f746-b4df-42cc-a629-33b032e0ef32 Malic acid, 2-methyl- (3TMS) A148001 101 True False False 1 100 37.14743 96.66287 74.34601 4.811951 6.840523 4.942878 5.623848 24.07311 20.36388 1.068891 1.990739 8.318003 1.600031 1.9167 6.005216 3.526784 5.10287 12.53957 3.057178 32.76412 0.7692018 1.924272 5.243421 38.58261 0.8590923 17.74899 4.234392 11.6194 4.586216 0.8083385 1.169653 22.72067 4.946794 35.51334 6.017414 5.762228 5.683788 4.812073 9.427239 6.978607 1.198708 6.535483 34.00727 0.6817433 0.6388184 4.692049 7.342462 6.380323 22.44145 9.830437 28.42803 30.50705 15.88808 10.38377 3.316806 14.44965 77.16765 0.668453 67.63219 4.179543 0.8628607 1.008591 0.6813946 65.95161 5.082902 67.19906 21.15523 13.13044 14.25217 0.6247289 58.87567 4.226939 2.612534 24.71874 5.505101 5.778453 5.526408 4.95134 6.823914 21.44564 4.066608 12.22985 84.32547 9.622598 3.200583 0.8188735 2.329258 4f0791e5-05fb-4aee-92ef-c876aabbc4e1 Sucrose Sugar (Disaccharide) M000044 101 DL- C12H22O11 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 57-50-1 ChEBI:167923 C00089 sucrose 19eba91e-4d0e-493e-8297-3466769c0c1b Sucrose (8TMS) A264001 101 C36H86O11Si8 True False False 1 15.68986 34.87133 36.13618 23.27597 18.3229 43.94556 0.400795 16.95163 32.8802 46.24308 53.15738 55.70578 0.128614 0.09682036 22.97828 33.71239 17.35819 23.43826 25.04554 41.05286 34.93154 25.28413 46.84835 32.62891 31.77534 26.16938 30.28049 38.96323 11.72806 45.94726 58.16113 40.6059 38.0721 40.61655 20.21327 56.6165 42.06425 49.52792 29.16098 23.39715 16.16689 24.1137 28.01324 55.34417 15.83543 22.9134 46.40818 35.72845 32.18449 40.83295 39.5732 17.10742 35.49002 20.72204 59.62828 42.44489 41.85809 27.2735 42.02262 24.20036 21.60798 42.56472 28.11571 27.84402 45.02364 36.77398 28.91932 44.7337 40.89372 59.44834 43.33163 27.79793 19.8366 34.81888 47.72114 17.24034 26.83848 24.07715 29.84521 27.21324 46.16443 37.77277 29.39834 38.32814 24.4855 30.39222 100 18.55987 28.02155 40.25145 19.02275 f4f207ff-8ff8-4789-99a1-147ae0a36673 Alanine Acid (Amino) M000026 101 L- C3H7NO2 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 56-41-7 ChEBI:16977 C00041 alanine 33ca143b-009a-4c92-82cd-355067c664cb Alanine (2TMS) A110001 101 C9H23NO2Si2 27844-07-1 True False False 1 1.21098 1.504848 1.851271 1.246781 86.31784 1.716246 0.06896973 56.62092 2.941742 3.48804 2.222491 2.656786 0.1538476 2.740743 1.890906 1.394038 1.574787 2.287136 3.038773 1.777687 1.736956 4.074508 3.420277 1.815758 1.813599 2.62299 2.206175 1.227805 2.606351 2.950998 3.983881 0.06783903 2.397975 2.31681 0.9141432 1.780397 3.511341 1.110479 0.1103194 2.858711 1.839553 55.4224 100 2.099602 2.73871 1.21553 1.253104 1.42112 0.7192511 0.8307768 1.831469 3.25202 93.0098 1.895015 1.741526 2.80345 0.4964657 1.144652 1.577102 1.687142 1.931583 1.541838 0.4392257 0.8732481 2.270019 0.907053 1.224353 1.292139 1.311919 3.574819 0.6213376 1.466742 2.478786 1.597049 0.4870781 2.560109 1.820873 1.926022 2.774069 2.41518 2.511569 1.128354 4.072561 1.761126 1.43334 0.9876909 3.118197 2.832855 1.690558 1.937975 0.5147898 1.796778 b72ba06c-60e9-4a83-a24a-a2d7f465bb65 Glycine Acid (Amino) M000031 101 no C2H5NO2 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 56-40-6 ChEBI:15428 C00037 glycine cc91040a-84cd-4eb3-ab09-36b8eafd9447 Glycine (2TMS) A114001 101 C8H21NO2Si2 7364-42-3 True False False 1 1.154055 100 1.185851 51.56707 0.982056 1.209113 1.386924 1.512939 8.16663 11.29218 1.040448 1.75291 10.15012 4.672339 0.9918206 1.246411 1.174255 5.821612 0.7974851 3.776853 1.848912 1.394089 6.667188 1.671057 8.707468 0.7954011 4.75154 54.8495 98.18887 1.278147 5.773482 2.209179 2.631515 0.7612515 3.238472 1.343222 96.72914 1.238564 1.218215 4.340524 1.547483 2.666161 1.906641 0.8646052 1.229361 0.8197932 2.233445 3.041201 2.360839 1.622507 4.310646 1.095974 4.648329 0.8976514 0.644076 5.547471 0.9871815 0.9089348 10.25955 2.935924 1.554324 2.914139 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 8575997e-7cce-4ec9-a161-37729718ca9f Siloxane A307006 101 True False False 1 4.649755 9.584256 48.82429 3.860268 36.66055 79.25539 4.890416 3.086655 44.14509 9.284184 10.63718 1.778468 18.18397 10.07782 6.783851 28.12914 17.22852 26.23261 22.62526 4.58961 1.798293 3.258501 10.58105 1.389797 6.784488 9.192367 15.67087 25.00664 9.651123 82.19749 100 57.04454 8.279216 6.676525 6.752299 2.747123 0.8716707 2.684294 1.530587 24.98074 1.693711 40.75418 2.691604 8.633285 2.637633 25.40523 1.69274 1.791218 21.86245 2.7933 0.8255372 2.315176 6.963731 9.075013 6.168734 30.51405 13.01262 2.040122 8.791616 62.54988 4.156645 3.765015 10.53814 1.641813 5.101635 1.895709 3.014939 5.54935 34.60978 9.966303 34.8234 2.635969 1.598042 1.255917 3.057267 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine 754cfe2f-b5cd-4cb7-9687-39f52acd842f Asparagine (4TMS) BP1 A164007 101 C16H40N2O3Si4 False False False 1 48.5794 42.08741 16.96123 45.43642 100 9.108658 2.96501 22.2188 19.77556 13.89496 48.80675 32.91908 13.78682 20.0543 35.2995 60.75675 61.59344 24.71046 72.92451 11.04469 3.370187 45.81136 4.261557 19.33018 20.78861 23.2542 21.56381 29.77743 21.69577 54.31989 75.36568 45.86842 27.99749 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine dcf0b901-619a-48cb-af7c-3b05c682133d Serine (2TMS) A128001 101 C9H23NO3Si2 70125-39-2 False False False 1 8.204057 51.29386 14.13109 8.630038 15.58169 75.23263 14.86999 73.79885 41.98995 60.84388 73.4354 30.09022 15.06754 16.43277 12.45073 15.31357 24.84609 26.05316 28.65557 57.44419 20.81952 20.86436 44.55011 15.96324 26.072 48.76451 8.304432 30.82237 46.56431 20.60324 35.88065 43.84108 8.880579 57.63129 23.71991 50.02187 51.9719 31.87629 15.4469 16.12407 15.5898 28.15648 100 9.930984 8.365419 53.00082 30.43405 33.23854 36.64471 41.59769 15.81658 19.3852 11.00789 57.92625 50.27452 15.60297 68.54875 10.15145 40.48592 24.58453 10.09822 27.80608 10.4849 10.85713 34.55868 41.0686 47.23306 57.29863 31.78613 57.08329 52.28052 24.18893 16.59004 31.09329 11.1983 14.14666 16.33429 46.30884 27.69581 73.67239 80.31618 39.85043 64.96827 57.1585 8.498183 17.33126 82.8957 8.124788 19.37921 31.12874 16.73848 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 5a3a5dca-6fd3-400f-974a-3da3ce04bbc5 Siloxane A197008 101 True False False 1 7.377373 15.66739 6.087811 6.619228 22.39614 10.40786 100 5.803975 13.4481 7.538064 16.37624 4.966946 15.83907 4.897704 22.83081 16.6483 6.06134 17.40863 18.02773 7.916801 13.83915 13.37252 5.719663 5.201923 4.911956 20.95334 13.79172 8.384396 12.29911 25.07505 11.48476 38.42487 14.04882 41.92523 10.2107 4.779441 23.75715 7.312387 11.39645 5.139353 14.65174 5.657256 29.95318 11.21502 5.719345 22.03185 10.61904 12.02107 4.533802 13.72126 9.12627 27.22336 10.40381 27.50306 14.1698 10.56393 6.585357 18.77675 14.40343 12.91563 10.16877 15.09202 37.56513 7.398665 24.06367 7.45952 44.46741 4.642767 6.313407 30.06437 8.872462 7.019981 20.84916 40.87667 10.85477 10.30312 12.40099 f4a11f81-7a3f-42c1-880f-d585b690c87b Galactinol Conjugate (Hexosyl, Inositol) M000673 101 D- C12H22O11 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 3687-64-7 C01235 galactinol 996989cd-4161-4d87-948f-3e152ac4d4b0 Galactinol (9TMS) A299002 101 C39H94O11Si9 True False False 1 30.46876 26.24972 71.76733 53.12568 10.92862 20.50718 23.42046 27.32372 96.5081 100 24.84392 35.29143 20.34216 25.66906 12.24094 41.5231 17.84038 38.38365 64.93494 63.59767 49.37555 37.34623 13.38456 17.62748 11.91983 24.33746 15.25944 42.99102 15.97557 61.13864 18.64065 33.71572 38.659 40.32049 13.882 17.15276 33.7779 14.87536 21.16668 23.40135 38.88792 7.291233 41.94136 25.78912 18.56763 55.23238 26.52922 37.18723 50.67779 24.87405 27.82792 16.75835 41.105 48.85539 5.788635 46.74155 23.41895 12.35089 56.27323 57.03868 26.80913 19.52103 39.76334 43.37633 43.88541 28.05658 8.330414 91.32005 18.67234 39.79921 24.95478 18.83375 17.97994 16.6923 16.02505 18.62876 39.39776 23.07177 31.15309 60.12663 22.72392 25.12287 7.528332 30.64446 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 22.13277 30.47548 22.0736 26.48779 99.2825 12.21645 70.1123 41.7793 48.08179 69.65833 33.45286 21.78047 32.77109 41.2826 21.07466 41.79654 57.47077 34.1771 42.86967 69.85794 30.21999 48.34912 60.09965 41.26055 59.07938 45.93738 13.73189 37.9118 45.50053 41.06163 25.07043 52.04358 77.9628 14.40664 71.06183 49.9984 30.93501 52.9303 45.78127 31.54922 60.60192 83.70505 16.97075 34.68741 69.55652 12.34505 50.98846 63.98418 71.34492 40.17239 37.40998 47.62734 30.02668 39.2647 75.19884 34.46558 53.81646 50.34422 25.9532 13.08014 26.24915 39.40434 15.62064 63.41836 60.03012 36.61156 46.08376 46.39434 79.06881 57.23146 54.43781 14.17706 20.53903 49.05389 34.68824 47.99862 68.9901 79.95746 100 62.62707 79.6661 75.31284 11.46927 37.15012 42.37838 27.55505 41.34132 22.92032 50.61619 0c50d8ec-0db0-4f24-8efc-2919e1f0d9bf Azelaic acid Acid (Dicarboxylic) M000857 101 no C9H16O4 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) 123-99-9 ChEBI:48131 C08261 0ef35999-3a40-4520-a36c-43bda40d7c63 Azelaic acid (2TMS) A181007 101 C15H32O4Si2 True False False 1 0.2095451 0.1936603 0.5869371 0.1697115 88.73021 1.218036 75.7031 0.1843034 0.1657431 0.08511045 0.604625 0.06259832 0.6249803 0.2173572 0.4842767 0.2033898 0.2434292 0.8211038 0.2245038 0.970407 0.181356 0.08917756 0.8075836 0.9619047 0.1162877 0.3839522 0.1332318 0.2839845 0.3549347 0.194637 67.65781 86.18056 0.1627511 1.978079 0.3545283 0.1751833 1.211592 1.536851 1.096597 0.3481787 100 0.281719 0.8837115 0.8269428 0.2143769 0.1056748 0.1925389 0.5563619 0.1528666 0.90421 0.4062183 0.08556483 0.2418148 0.1838281 0.952911 0.4377295 0.1177713 0.2239025 0.09242615 0.526618 0.1631671 0.1115719 0.9228436 1.44082 0.2400231 0.3356493 0.1094494 0.4048058 0.2433881 0.9144178 0.1540924 0.7141003 0.1465338 bdf1567c-b08b-425a-b87f-15ff46328423 Erythritol Polyol (Tetraol) M000054 101 meso- C4H10O4 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ 149-32-6 ChEBI:17113 C00503 erythritol 7665f44d-3ff4-4f17-96b8-46a29b908e05 Erythritol (4TMS) A150002 101 C16H42O4Si4 18547-29-0 True False False 1 37.80445 43.3358 33.24252 31.37979 23.49859 17.09928 81.93032 76.85586 29.81459 24.4338 27.71671 66.72847 19.86404 18.28107 31.61025 34.61352 32.35007 75.25307 55.38964 23.16056 22.53957 17.4008 78.40151 38.8078 83.61275 42.66687 80.53581 29.13134 24.08308 62.87105 38.03711 31.72711 64.00339 21.95404 34.85576 37.99135 21.14408 53.67761 53.95885 51.2144 40.54064 15.86337 37.45239 32.56223 46.12815 60.12188 100 49.55832 34.4901 62.6538 33.4864 34.85962 35.56815 47.56535 43.52522 32.96991 42.82434 24.70519 20.41962 55.28925 20.97114 38.72551 31.65629 35.99775 36.02311 45.00494 50.02931 23.77313 25.88848 74.81622 18.8885 16.4156 14.95516 20.79646 19.14431 34.12283 52.66265 81.95177 72.72087 55.93497 19.3102 50.39624 23.19132 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 65.36927 51.93129 92.22912 61.50828 8.663976 8.118387 35.24396 26.75804 25.15598 30.13004 20.80402 67.4951 26.11774 26.374 38.78194 31.74393 74.78516 8.343869 53.48091 22.58117 18.10364 26.50061 49.60921 20.46687 27.13364 27.54745 41.17943 37.12292 54.86418 27.25513 34.66026 10.9739 42.57302 60.21836 29.49972 48.74189 43.06576 20.19201 21.82022 6.727955 34.06414 35.96494 12.05534 20.51832 23.63689 49.07851 60.93665 13.07033 28.4389 34.48168 31.10946 62.89761 10.07237 35.40892 52.53016 16.87298 35.93105 25.13006 73.20729 34.02931 14.25386 25.56539 22.16594 79.0061 44.16162 70.89869 9.22196 18.0406 15.94051 18.225 100 44.91822 20.80078 27.1579 40.45245 12.47232 10.50284 38.32729 37.21713 23.43441 34.78391 40.16849 49.90996 34.29039 62.57592 15.67959 23.35818 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 11.37628 10.12132 18.83781 10.32647 34.35794 100 80.18577 18.89526 12.93124 14.78009 10.93346 23.69006 17.57152 14.84708 13.21577 18.56696 47.859 27.69254 92.85964 10.21418 14.84572 17.70815 30.27015 16.99671 10.15955 15.70354 13.35051 9.02787 26.76556 19.16893 11.23878 21.13754 12.32477 13.39967 15.23539 24.13278 18.29602 75.61624 46.16667 5.828674 11.2476 13.71256 8.433564 12.63573 8.378024 12.14341 16.55558 6.253011 18.64509 14.00327 15.91424 21.34545 14.86033 9.399727 6.838213 12.62267 13.36127 9.741387 11.75914 78.61411 12.63016 22.51805 24.61655 14.45444 14.8502 29.72545 19.32055 10.03859 13.53382 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 7ddb2356-6cfd-488c-8ee3-488cee7cbc91 Siloxane A266005 101 True False False 1 4.408076 11.43685 6.060683 10.61547 16.9446 12.07032 44.93523 100 5.965965 8.139291 8.18759 21.66902 28.64677 8.220773 14.9548 13.0182 4.122746 19.03273 17.5697 10.88791 22.59692 22.29078 27.77788 12.60773 16.64141 12.88632 7.819088 7.352762 5.447363 6.023158 26.78238 11.42185 8.831655 23.77651 14.79631 37.53791 14.80641 39.44173 19.7894 62.56829 16.51553 5.694449 24.481 19.90873 8.20935 10.45551 4.753426 3.991873 22.02327 5.497463 25.80223 11.96265 4.475365 26.24463 10.95966 18.31418 17.26229 4.206145 9.156614 9.266935 35.53696 8.508432 8.833933 24.12986 13.71504 16.82734 14.52209 8.389281 27.30648 17.32994 12.21271 11.47736 9.140257 59.91076 5.806763 15.72066 11.1037 41.46368 5.055157 5.721493 15.70809 12.1338 10.49614 28.75695 24.12622 51.75948 8.535601 12.60694 17.68344 9.929893 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 a7c45de2-5e35-4e3e-80b4-48d9af73a544 similar to Pentasiloxane, dodecamethyl A123002 101 True False False 1 8.962096 16.58165 8.778644 4.268198 28.31602 6.861134 48.30725 54.89231 7.204762 14.21836 7.61873 13.99904 100 58.54773 3.831827 16.34075 28.23325 6.404252 23.71311 14.42307 5.110475 13.5183 12.01323 11.09403 5.39265 13.27288 18.20974 4.625726 13.0011 5.040792 4.22945 22.8858 28.10183 14.87889 9.634514 26.96112 14.03478 19.39272 6.868531 33.31984 40.05208 15.50877 20.95338 6.062792 3.47877 16.03263 22.60509 6.842237 12.3471 3.94609 5.596888 13.34879 8.535951 40.91298 10.53451 7.784844 17.89765 10.93171 60.94247 9.42588 4.207994 13.2888 8.750864 22.55226 8.293875 10.69883 23.09437 23.00772 11.80798 9.630501 8.35303 12.36045 12.62603 16.12926 11.95661 16.28091 12.53477 27.71441 10.30344 18.35228 8.399096 42.89973 6.480919 7.247795 30.5414 9.959718 5.206041 8.997665 21.88505 32.02975 12.67552 10.92515 14.68322 12.12399 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 0a2b3536-2245-4c0e-bdbc-495766eeec67 Glucose (1MEOX) (5TMS) BP A191001 101 C22H55NO6Si5 True False False 1 2.151046 2.196749 2.993 1.729028 99.88939 2.123543 97.46007 8.501019 53.05756 46.0957 12.678 21.82939 2.590199 2.949852 12.76745 2.581388 10.56616 4.156697 0.379478 3.425135 0.4195557 20.44115 14.57396 3.170093 11.93339 6.373762 48.26488 2.228332 0.9384196 5.965775 30.854 4.780795 0.5807421 0.986027 1.678947 1.575994 5.461635 97.44355 100 0.4676232 1.780554 4.174146 2.237484 1.283379 2.537133 12.06732 2.249658 3.521177 96.85876 0.5658291 1.345613 36.03667 1.456651 0.4557772 1.161031 3.345161 0.5100239 2.558269 5.511015 3.041895 3.157145 3.079831 24.5074 18.07469 2.129133 1.834802 2.352533 0.4103295 0.5462673 0.5879914 2.379637 4.132143 2.715824 9.356558 33.55393 1.353438 1.864772 1.602269 3.001167 6.284606 3.046379 4.55598 2.230625 3.176327 1.609559 2.414825 2.660328 12.06507 3ab40d3a-043a-488f-8361-d1bf309f842c Serine Acid (Amino) M000015 101 L- C3H7NO3 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 56-45-1 ChEBI:17115 C00065 serine 8f6890fc-0f3f-4f60-980e-4e3f16e36934 Serine (3TMS) A138001 101 C12H31NO3Si3 64625-17-8 True False False 1 4.583653 16.99222 1.702316 0.7182786 30.3213 81.34859 33.22539 27.88623 16.59011 32.63976 29.34964 1.909411 11.2335 10.55356 1.901144 20.86744 14.80811 6.340179 24.63277 2.925194 3.617252 12.41598 2.286126 26.45975 17.40298 3.654904 24.23811 17.38888 2.379445 5.509953 18.4437 8.512124 30.87914 2.324981 12.43582 5.633384 2.589951 16.07489 56.85813 7.939223 59.40088 11.31986 4.743667 36.43381 21.3813 48.7253 13.35672 7.236662 49.33529 14.58802 14.95686 32.10814 25.79245 40.94038 4.66065 47.49347 3.638794 13.28754 19.12094 1.465981 11.26031 12.52106 17.84007 9.054073 11.43563 4.018822 32.81092 25.1301 3.750825 9.494643 15.45004 1.471489 9.909109 19.98794 17.91396 29.10845 31.73295 100 13.59658 29.84643 50.26278 1.254808 2.566307 36.50207 8.125537 2.084545 24.80205 12.7711 3481b26e-85c6-4d1a-add4-4e7981b65ba7 NA A148006 101 True False False 1 13.27676 5.76599 41.19448 43.10125 1.383796 2.781465 7.802101 4.532547 6.862311 15.54772 31.48314 23.34188 15.25074 15.36269 30.15218 11.45276 4.910154 37.56949 37.09245 3.700347 11.54576 10.63707 3.864775 14.87187 4.586634 13.16126 32.58496 19.83488 3.954041 18.27034 4.988393 38.63766 5.071658 24.25669 100 9.539461 2.218334 16.08393 23.73819 8.720938 1.877105 2.52029 7.70215 7.1337 28.54633 16.93439 11.36399 2.665721 4.166715 17.03544 7.450707 16.37243 53.66284 1.213795 33.15088 30.77652 3.094733 1.982163 3.714451 5.052384 8.972866 7.024979 5.204809 18.07627 22.08094 1.446257 51.99425 49.45045 19.05831 3.94188 14.91035 1.822419 0.9393166 16.72749 3.608608 7.386811 14.34206 29.33348 6.420714 35.21626 18.85674 2.381564 14.4218 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 4.861358 6.782583 4.67619 3.561475 22.61992 6.97997 36.72606 26.20498 5.804572 5.449872 6.178513 9.058911 100 51.41892 3.419369 6.109145 12.12943 2.942956 13.69385 7.188812 4.804813 7.099685 11.25538 9.998328 4.672588 3.577312 9.748852 5.55892 5.483029 6.052531 8.467132 7.855318 57.92422 5.368259 5.759373 8.229193 7.493269 14.2522 6.202894 96.10172 9.561098 3.87379 23.53666 21.74466 4.676989 8.98692 6.287296 4.509587 7.273898 5.258974 5.554267 4.600599 5.913538 31.06672 4.788357 4.32291 7.777696 7.682075 50.49 6.686609 5.373672 6.9456 4.169132 7.395096 6.066752 4.348213 7.714345 5.906114 5.214566 4.240697 6.779475 7.920252 8.093797 6.451767 4.293567 4.590281 6.31713 11.32622 5.493519 6.216291 4.675738 15.43935 6.068464 6.094509 9.845167 4.748958 6.143679 8.551136 5.502117 15.86956 4.159 4.148745 6.639812 4.755971 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 16.15179 28.3896 29.7056 18.90651 58.47617 69.88224 44.77135 56.92709 100 24.09434 41.92023 11.81771 23.48956 45.32338 41.22379 46.83268 60.92976 29.32755 70.93391 49.85839 29.36375 53.99153 45.37752 13.15688 37.54737 46.28201 38.78822 46.35294 58.78931 11.02748 58.02388 42.62641 24.20572 54.27577 23.63361 60.51985 77.84428 13.74874 22.20294 73.16072 13.60218 43.7891 47.97724 41.16205 63.67094 25.07202 59.44518 33.56694 59.57061 34.22058 38.89341 52.81134 26.70831 17.74043 21.10851 20.47754 11.06367 49.74763 50.63517 41.73036 54.42054 48.15355 67.22056 51.33807 42.43281 6.081802 33.54804 21.8026 31.94226 45.13856 60.98647 72.1177 67.45988 70.25608 62.24244 68.66606 15.50668 32.87094 67.88942 20.99287 33.3427 9.266322 26.58921 b62f87a0-7aa2-4b41-8f86-34b7856972aa Asparagine Acid (Amino) M000013 101 DL- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) 2058-58-4 ChEBI:22653 C16438 asparagine 595a1ed0-76da-47e4-b090-5423bfe479cb Asparagine (2TMS) A161001 101 C10H24N2O3Si2 True False False 1 2.13644 2.540531 6.097486 1.210623 15.3391 60.64672 20.2395 59.14367 22.45821 19.44316 100 16.0131 8.679183 3.681096 7.640877 12.82805 14.11238 11.6271 1.957035 3.93207 5.057536 47.3521 6.027958 17.60815 52.14197 1.119875 29.07823 22.77946 10.12175 3.630182 6.045863 40.21176 8.394669 4.980258 7.504518 2.720212 16.83227 4.203786 25.13452 13.60259 7.542916 62.41128 5.163049 5.424608 5.062189 3.70331 52.84248 8.375719 24.74738 18.96758 8.775921 7.876675 41.81738 3.55454 4.710714 7.715637 12.8368 8.520975 0.9595092 7.986395 1.522842 5.365178 0.5408401 25.93014 29.73 5.186926 27.84912 5.988136 1.291092 6.576345 3.804614 1.819193 2.368015 7.389809 7.335618 59.46426 18.71668 63.09922 55.97936 21.35418 57.33685 4.693082 1.633792 9.214032 10.9379 6.351019 14.23986 7.365394 6.305926 27322e29-9696-49c1-b541-86bef72de2f3 Glutamic acid Acid (Amino) M000036 101 L- C5H9NO4 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 56-86-0 CHEBI:16015 C00025 glutamate 0929c255-892a-4196-b906-54a5d809fa72 Glutamic acid (2TMS) A154002 101 C11H25NO4Si2 True False False 1 43.50347 32.35804 54.82467 54.99342 10.06038 30.01631 11.40386 32.87209 57.98299 44.95413 30.94486 49.61403 81.2337 56.12094 48.57911 77.23556 93.86297 38.40558 21.75012 99.45273 71.32201 19.37055 48.24158 64.71648 51.98455 39.55622 48.11077 49.35788 95.2415 40.43687 19.24116 51.54605 29.41644 88.79702 24.2262 98.7282 100 7.755908 10.21214 36.19424 34.98776 45.40844 68.80399 37.47612 10.56319 17.78903 36.26373 31.55294 12.03103 50.77075 58.87165 74.76208 21.26454 23.08693 58.57852 35.40323 48.10589 80.18752 11.25616 69.3051 86.94006 14.53233 16.17395 16.9664 28.9525 56.18644 40.51202 26.67349 49.38315 50.67455 10.26343 67.18934 59.20876 70.19562 49.07227 70.83722 29.22775 25.45142 84.98196 31.82668 32.03462 40.43563 97.18885 44.17383 78.0562 72.45155 15.64353 44.26466 730a9101-d5de-4668-97ca-7b6178b84417 Phosphoric acid Acid (Phosphate) M000075 101 no H3O4P InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) 7664-38-2 ChEBI:26078 C00009 phosphate 87daec85-6f71-4239-8d48-5590da42ce45 Phosphoric acid (3TMS) A129001 101 C9H27O4PSi3 10497-05-9 True False False 1 26.02587 22.37613 30.07731 20.28085 43.00577 70.38348 7.437324 83.10961 58.40458 35.61391 28.94344 48.71059 18.73075 5.299581 45.80251 46.19787 29.8465 49.75263 66.34804 73.047 26.1353 16.97484 39.88634 25.97273 23.80109 63.78391 59.34398 23.08332 13.93064 31.83431 48.97039 38.57059 5.757017 32.89029 39.95531 19.65068 14.11811 51.86539 20.64271 14.81178 60.55779 39.2007 53.94223 35.07066 36.40793 100 20.98334 20.67155 14.47093 13.20907 24.83984 31.26725 69.66648 50.06449 27.61075 29.59198 33.48172 30.3459 5.196474 17.69575 21.49047 58.75521 29.25563 32.55276 15.54736 26.55935 51.83181 10.34284 29.08318 29.07546 25.29711 53.39466 33.26563 15.30994 25.85835 23.33015 13.07096 40.32079 70.04984 74.17641 29.82727 70.78741 51.35018 93.0959 98.27249 57.32462 15.0322 16.78419 28.26147 38.53428 18.80995 47.466 10.96937 72.00078 0c1bff2d-2cf7-4fc1-9f76-3268c2c7f783 Cinnamic acid, 4-hydroxy-, trans- Acid (Phenylpropanoic) M000117 101 E- C9H8O3 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ 501-98-4 ChEBI:32374 C00811 4-Coumarate 1ef40969-7c28-45f0-b509-5b0dd56a5191 Cinnamic acid, 4-hydroxy-, trans- (2TMS) A195001 101 C15H24O3Si2 True False False 1 5.186234 4.679461 6.621916 4.601593 72.01013 1.385601 78.79924 0.5465222 2.073499 1.832454 0.8319969 0.4457937 2.964225 4.113407 0.3960869 2.446571 2.005786 0.8287684 1.91746 5.524369 4.324777 0.4271647 1.35415 3.526946 1.404791 0.7591683 1.478111 0.9040584 4.427516 1.289462 0.6569381 4.121094 2.119483 2.641244 4.288211 5.055915 2.212728 73.91341 100 2.580918 2.014341 4.097358 2.689576 2.508591 0.9201215 0.469332 1.083643 0.70336 89.67693 4.930488 1.686872 3.507833 5.449148 1.754479 2.369113 1.746605 2.484979 11.48154 0.9843288 8.118469 2.839369 1.427948 1.060787 0.8435528 4.110176 2.97689 6.299996 1.842884 3.144468 4.534262 1.783682 10.96581 1.851024 1.531243 1.178977 4.27138 0.3826844 0.4406797 4.34189 0.7125192 1.751687 2.919523 5.072527 10.55095 3.033519 2.319444 1.530778 0.9485679 a4b5fb11-a4b6-4d75-9860-2acf670700b9 Aspartic acid Acid (Amino) M000033 101 L- C4H7NO4 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 56-84-8 ChEBI:17053 C00049 aspartate 04c8aa50-98ba-4f4d-910e-5ce8cce70527 Aspartic acid (3TMS) A152002 101 C13H31NO4Si3 55268-53-6 True False False 1 3.080459 65.65147 14.04043 69.58201 9.064971 5.230546 25.63337 27.38031 4.569129 1.527863 10.18858 8.462861 26.61157 18.2689 4.76432 4.70663 2.448403 47.90458 81.65016 32.94777 5.716302 2.625528 17.80238 3.996918 100 3.072364 4.03233 29.06627 3.296411 5.235862 3.590347 16.21977 9.796053 9.831327 3.589624 4.319403 11.264 7.14324 16.52624 15.02048 4.747771 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 35899d4d-8dab-4fa0-93c3-5e8b1faad591 similar to Fructose Derivate A180002 101 C21H52O6Si5 True False False 1 14.97353 4.024027 67.09109 100 8.017201 62.56857 5.705588 10.63276 41.5493 13.32257 8.507057 52.03452 13.971 91.46928 9.479897 17.29824 4.93924 29.24337 9.837533 10.44103 8.565292 27.61883 12.6324 22.15263 43.78089 10.34038 82.21992 23.21199 5.759127 34.97287 7.636824 5.95298 36.81884 6.831982 19.90332 14.82345 18.03372 14.38029 11.88826 14.54548 17.65727 12.70277 30.00767 15.04163 10.04773 10.77765 16.0181 9.455392 8.246172 7.129891 6.381756 7.013499 22.05107 7.912969 26.70284 75.29366 60.1292 18.85024 22.08298 15.05914 17.36232 33.11403 8.400303 5.486794 20.97008 fdc2067e-6733-4bb3-8d5a-7573c35c38ab Maltitol Conjugate (Hexosyl, Hexitol) M000058 101 D- C12H24O11 InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9-,10+,11+,12+/m0/s1 585-88-6 C00185 Maltitol d0bb90eb-6322-452e-8e6e-5f284f95a6ff Maltitol (9TMS) A284001 101 C39H96O11Si9 True False False 1 1.838269 2.174399 82.39667 2.604715 52.24599 0.7806959 2.120844 2.133225 1.633142 47.27706 21.57832 3.115768 7.933277 6.532015 1.839887 0.7384641 2.545238 0.320386 4.34702 1.51961 3.112629 3.03711 17.08684 1.339136 4.246838 1.065718 1.055749 29.79345 4.506464 2.322815 56.67778 100 2.547678 1.921654 1.307911 1.808015 0.2463742 1.614785 2.820198 66.74252 1.323277 2.087564 1.659644 26.82891 1.066446 2.771147 1.897533 3.850565 0.3418479 0.8491912 1.263286 3.824421 1.061565 1.294811 3.079525 2.74245 5.398039 1.585323 0.6248645 0.1191802 4.730328 1.237874 4.657374 3.647742 3.882272 2.069565 2.806416 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 51ee396c-1d92-41a4-917a-65c56e675bf9 Siloxane A271010 101 True False False 1 1.948243 4.267389 2.975884 10.72151 24.44901 6.429166 69.38915 98.378 3.098552 2.552636 2.609231 21.02286 10.85958 52.07589 9.414495 10.59856 7.320711 1.99133 26.1165 15.53898 11.15257 16.61209 18.25252 23.86433 15.81705 4.625334 2.073146 6.311466 14.47819 2.963659 2.65091 7.598603 5.609749 6.029697 3.070178 5.684477 14.03594 32.69593 12.77391 100 6.786848 1.424741 66.45809 25.87432 10.07759 13.12835 16.17488 5.672378 1.070581 4.102793 1.271586 25.84671 2.126602 22.34207 2.281476 1.711774 18.41978 3.288106 38.03753 19.18033 3.426613 2.571773 10.15179 5.294812 2.705606 4.194961 6.56725 5.978365 12.94996 3.539276 9.360638 36.66055 16.6666 2.984555 3.963863 1.052511 3.405401 58.23514 2.97953 12.81368 2.449993 20.3492 0.8709884 5.029927 4.094376 2.576536 6.881391 35.48637 24.8251 45.64523 2.570256 3.145907 3.399412 6.512166 09ec5004-e0f7-4325-b392-59a264daf51f Homoserine Acid (Amino) M000019 101 L- C4H9NO3 InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 672-15-1 ChEBI:15699 C00263 homoserine e75273d0-00b2-431a-9c7a-6c2347b9565e Homoserine (3TMS) A146001 101 C13H33NO3Si3 56273-04-2 True False False 1 62.78666 1.699853 92.54401 1.011985 0.7262853 1.32803 1.260828 0.7659609 0.9408089 75.11183 80.80221 1.456818 0.857545 1.14803 100 0.632295 0.5944101 1.981227 0.9764845 1.285236 a01b5b63-cc3d-4796-a7b4-c2de26a6fa93 Proline Acid (Amino) M000029 101 L- C5H9NO2 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 147-85-3 ChEBI:17203 C00148 proline 9605bd7c-d569-4828-ad7f-6ed100146953 Proline (1TMS) A117006 101 C8H17NO2Si False False False 1 4.941175 0.1349482 2.086561 46.75611 76.20583 45.16664 62.3318 97.37962 29.03475 0.2401367 0.2079957 0.1413813 0.2965443 6.537185 63.43755 0.7168312 0.5999978 19.82001 0.3242537 44.32312 52.59521 14.18181 0.4970113 6.398839 30.06076 77.57484 2.787128 0.4580845 0.06923231 53.03456 2.846193 54.8838 0.3604551 0.04650006 96.58562 2.146583 11.81105 8.927075 14.79082 17.31418 0.3281747 0.05221027 100 2.450974 89.55493 0.2676539 8.208578 0.3412434 2.958713 4.798419 11.83291 11.55174 8.931883 0.4247019 5.081862 72.54864 1.131328 0.4206647 2.0611 0.07061525 57.0863 49.16675 58.62411 42.33359 90.54683 0.07932266 0.3142192 12.99045 0.06213313 0.2926619 1.814337 0.06992646 b1b92fe0-7cc2-45f3-94d3-da8b65f81beb Phosphoric acid monomethyl ester Acid (Phosphate) M000507 101 no CH5O4P InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) ChEBI:340824 monomethylphosphate 4485adb0-af5f-4a51-bf60-702f4c975de2 Phosphoric acid monomethyl ester (2TMS) A119001 101 C7H21O4PSi2 18291-81-1 True False False 1 44.49041 23.82249 54.16727 32.84871 6.398822 45.63252 60.40395 44.02857 37.13078 40.97488 12.64682 35.14333 11.53825 29.05095 34.26505 35.77967 36.88037 21.04898 15.02259 32.61432 28.35724 24.6125 30.00204 43.4715 7.615553 39.63272 74.33009 49.41341 22.85611 15.20897 9.395439 26.71001 25.28095 25.20704 46.50232 20.76295 48.41125 65.3269 7.459683 24.98876 16.02088 2.968266 21.22676 52.50898 66.34306 49.45784 49.24075 51.57355 37.72237 12.70016 37.38524 65.5396 35.4999 31.66394 3.23578 30.11257 21.7033 2.075403 29.74629 21.34278 26.47158 64.30054 36.8284 14.92186 25.55198 17.88163 2.942343 48.68579 11.75982 26.1493 46.53405 25.12614 53.14341 100 42.46569 62.50019 21.47659 6.129591 53.38792 65.16887 26.31429 27.85799 2.468725 22.36842 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 d931cfd2-c0a8-459b-9be2-760745234cb6 Siloxane A259009 101 True False False 1 1.501785 7.344357 2.651212 7.681777 11.27064 6.428231 43.23682 88.46001 2.247157 3.286838 2.427902 15.4053 49.99497 6.704047 7.726373 7.367514 1.476298 25.54676 13.55821 8.155198 11.79571 13.02967 16.67849 12.02305 3.34025 1.813131 5.831833 11.12679 2.79133 2.17624 5.356748 8.175406 2.25206 4.071884 10.91686 29.76818 9.426775 100 8.38853 1.240034 48.22439 17.5359 7.998939 14.03442 17.24785 5.209875 1.178906 2.592373 0.934793 23.12697 1.834544 17.09416 2.335728 1.180512 16.67341 3.321363 34.76151 14.5571 3.257102 2.524103 8.70401 5.09233 1.986119 3.981636 4.693704 6.082149 13.70248 2.680712 6.984736 28.39803 12.77153 2.742164 2.814658 1.330518 4.423004 44.87756 2.011626 14.48112 1.784948 17.8901 0.8724204 4.036004 4.609609 2.112887 5.031946 27.05935 25.81293 35.16095 1.863365 2.733035 2.912792 6.954307 a740a769-d4df-406c-9771-a8916684f667 Alanine, 3-cyano- Acid (Amino) M000466 101 L- C4H6N2O2 InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 6232-19-5 ChEBI:16934 C02512 6f2e852b-153f-42ae-b3be-77899515bfc5 Alanine, 3-cyano- (2TMS) A138005 101 C10H22N2O2Si2 True False False 1 85.65474 83.74092 61.87359 8.014437 13.4649 17.43372 100 2.653014 6.846883 7.730041 14.47334 4.280029 5.562006 15.25216 3.53201 7.984875 2.000314 6.905096 8.500046 11.95689 26.78415 2.320039 45.11366 84.79041 55.81104 3.819889 2.100724 5.965634 38.21884 6.614439 1.633383 92.38134 3.541658 24.88902 2.887118 8.602014 5.925517 5.161485 3.401606 7.298147 14.2965 25.77454 32.12546 5.733257 3.594663 6.175014 5.754422 8.274544 17.02119 14.83688 8.405884 15.57687 14.67361 11.18965 8.169966 2.144187 7.515234 6.16056 eb37038e-44a6-4af7-b0d8-47a315ad2f74 Fructose Sugar (Hexose) M000606 101 D- C6H12O6 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 57-48-7 ChEBI:37714 C05003 fructose 12b82bd8-2dd4-433a-b4c8-7985b4738402 Fructose (1MEOX) (5TMS) BP A188004 101 C22H55NO6Si5 True False False 1 1.495917 2.965743 5.546974 1.260888 73.62571 2.429419 0.04326768 86.28107 12.35014 91.29773 68.64407 47.93511 30.16906 4.033815 3.822263 16.34453 3.920639 29.01937 4.750798 0.6506506 6.027998 0.4207546 41.17216 22.42971 4.950789 24.17559 2.500596 78.03744 7.47145 2.410034 5.762013 53.82877 6.097605 0.8609198 2.739603 2.905947 3.438071 4.065715 66.11227 78.70518 0.6786609 2.853525 2.857726 3.123979 2.062513 1.115685 18.21748 8.109439 3.787786 74.00058 0.7695072 2.561582 100 2.04984 0.08709059 0.4555083 2.718693 5.17344 0.7990472 2.738409 1.696298 3.446206 3.474109 1.577416 39.06662 32.43076 3.27997 4.497372 4.796586 0.4514512 0.6393326 0.6345247 0.900876 9.34039 1.232302 22.75884 55.33141 3.733732 3.947027 2.993922 4.454575 9.597691 2.088169 4.426251 4.215823 3.996523 1.893038 2.963897 0.6621119 17.61807 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 71.55337 64.48917 73.1391 62.45846 97.73183 82.91022 67.53108 18.2864 19.32619 99.9222 58.97301 76.62973 37.88238 54.69349 71.34544 68.70834 65.6379 28.80175 40.08776 23.4924 70.71014 66.08288 75.73003 18.4011 32.04395 14.16122 62.77391 21.83898 70.33092 82.64114 25.92755 30.88613 73.93663 57.92947 69.99126 71.21472 14.51553 89.51057 44.89098 16.62851 35.66937 36.3849 59.94518 60.74844 77.82122 28.27713 10.40931 19.98264 56.94264 38.64643 12.57569 53.485 17.09653 67.83557 46.91106 64.08896 70.77192 62.1191 72.91964 67.40146 61.78207 66.70467 63.59507 28.34447 15.35241 10.30228 30.33988 88.19604 70.45388 66.85151 16.61689 69.38618 70.63633 100 78.02149 69.73243 29.83804 33.53263 20.35563 97.30454 14.06057 79.63673 35.65797 77.17308 592a9849-68c3-4635-aa3d-cbc44965ea3a Malonic acid Acid (Dicarboxylic) M000427 101 C3H4O4 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) 141-82-2 ChEBI:30794 C00383 71087795-0d05-4f53-9895-7fda539a7b03 Malonic acid (2TMS) A122003 101 C9H20O4Si2 18457-04-0 True False False 1 38.21229 4.774343 60.32713 36.06611 4.057495 12.09296 3.300723 4.567504 10.18725 13.34205 7.639863 11.87938 16.55974 7.466646 23.36992 100 49.78309 28.96043 68.49195 51.95504 35.04206 3.44591 95.30162 30.96427 4.446955 25.10648 88.04548 9.993884 32.96505 26.84094 70.30213 57.95816 6.81216 48.41949 8.05466 60.93206 9.171925 80.64886 4.203137 26.23683 47.7751 63.63124 6.304996 4.852376 25.07074 16.61469 50.10808 38.47754 7.736962 0.7677013 4.944243 17.16841 44.69357 6.690728 34.42441 49.54622 20.35005 6.77921 8.093778 5.720654 46.03483 33.37647 29.5572 34.65887 1.199635 40.29704 52.27613 0.9010808 5.169549 2.746271 5.874069 52.77154 12.43109 3.663561 22.49897 17.52716 1.259761 44.30695 76.07378 32.09843 12.43232 69.50153 11.01614 13.86524 71.72034 13.93386 9.419837 43.62915 50.59338 25.89461 35.66708 60.41499 1.142876 26.60907 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 c219cb6d-0b7a-4346-8b2d-813275d7805e Siloxane A295011 101 True False False 1 2.861903 2.539169 4.817101 13.19727 30.97714 5.474846 85.6545 76.15994 5.727155 2.055328 4.032511 28.34464 23.74246 11.28463 13.5698 4.731869 2.560198 20.47098 16.73537 10.43465 21.86245 22.62103 28.25636 19.95399 7.306349 1.498586 7.177186 10.74055 3.282701 2.356922 13.65239 3.422343 5.966197 3.906669 16.23976 37.02143 14.34526 100 5.135364 83.48909 32.72142 12.53732 7.990654 9.809011 5.089984 1.751925 4.094847 1.974402 32.97963 3.331457 26.15465 4.541446 1.628385 14.97088 5.391322 20.57998 19.9295 3.527703 4.443628 16.12603 2.629951 3.98092 2.897164 4.413244 5.312144 10.39412 7.198749 10.09416 36.65469 16.34978 3.52055 9.297215 1.263239 2.097449 73.80383 2.455314 7.386878 4.367874 15.92499 1.648789 5.148662 4.784034 9.801414 34.33686 18.74447 46.69306 4.536266 4.805119 2.492578 6.119238 26b3632d-e93f-4655-90b0-3c17855294ba Fumaric acid Acid (Dicarboxylic) M000067 101 E- C4H4O4 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ 110-17-8 ChEBI:18012 C00122 fumarate a6f751bb-bf57-4852-9368-825eff3c501b Fumaric acid (2TMS) A137001 101 C10H20O4Si2 17962-03-7 True False False 1 44.54519 34.69144 32.77731 24.04137 35.82677 4.964465 43.31117 3.298786 11.45607 7.477861 4.993847 6.643435 20.42272 34.98721 5.82602 18.16829 14.97299 4.702683 6.578816 30.93296 23.37877 2.953396 9.462645 19.18405 5.927856 8.661934 9.356132 7.472412 21.97073 6.087324 3.438677 28.28856 11.68881 20.68687 23.16701 23.87137 11.7009 48.73175 29.22351 15.19374 6.646989 19.42767 19.74098 15.15474 1.864369 1.859642 4.219222 3.325772 58.05444 31.057 16.18121 19.18003 39.94807 8.887093 16.99073 9.525556 11.92646 100 2.581352 62.10221 18.88303 3.199943 3.204927 2.939932 21.93298 18.48981 44.21601 6.51606 14.76274 34.93152 5.491417 49.32586 12.34189 13.5617 5.335887 26.20377 2.4349 1.947185 22.92808 9.404979 10.08696 14.50274 28.77927 85.53383 22.3144 12.47387 4.982772 9.590433 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 60.20316 64.5637 48.04454 65.28849 87.88727 75.05013 86.27271 92.91492 67.86168 58.84634 69.81608 76.35165 68.95714 92.72718 54.64609 78.21725 81.96977 66.53625 58.68645 62.20245 70.31082 89.448 70.46868 84.90347 77.49933 61.78024 42.80034 77.21786 75.63051 60.09086 83.67188 66.17163 47.0192 66.16207 78.98508 88.72601 41.55445 56.72989 61.48939 59.98282 48.16809 95.61095 49.5398 71.00146 78.5192 81.13726 61.54627 61.9025 71.88858 53.183 78.55734 37.60281 74.96384 81.71214 56.2642 56.52568 56.15699 93.33443 58.81245 75.84497 66.59698 48.37026 59.04404 44.55593 88.18816 82.61258 83.09571 49.02584 65.06022 87.66097 60.58977 82.54594 93.46037 78.07908 75.94896 71.79383 77.3156 100 44.29928 44.05654 46.11306 53.65254 85.26944 51.82627 77.82224 059740af-f327-47fe-8fd3-89f91529983b NA A221004 101 True False False 1 100 3.138567 80.44814 1.553757 0.8879882 1.764965 0.4647403 0.635736 0.9569504 1.226176 0.6445132 1.321706 0.9472107 80.63792 35.3623 1.875274 0.7891531 1.677716 0.8101796 30.4235 1.133204 1.008159 1.715275 1.389073 0.8570544 1.628502 0.8866764 0.8209125 1.190279 3.133188 0.8382938 0.4303752 2.194063 3.315824 1.703095 0.8005689 1.06201 ef258448-bb27-433e-84f8-8891061b9358 Galactonic acid Acid (Hexonic) M000596 101 D- C6H12O7 InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 576-36-3 ChEBI:16534 C00880 galactonate fd9fb30f-5f8d-486c-815c-90749331bb20 Galactonic acid (6TMS) A199002 101 C24H60O7Si6 True False False 1 37.21772 37.71431 40.16858 38.13163 30.50814 49.51128 38.13142 41.76604 100 92.80103 56.59734 38.32195 51.49219 29.83143 33.06291 42.56393 46.23066 50.20655 72.31002 45.25373 88.64565 42.51272 43.04012 49.37415 86.40966 29.57888 83.06385 47.02124 64.6875 52.43999 53.1901 39.83877 72.04079 52.87742 42.26604 44.75234 55.14394 33.12524 42.33557 93.45476 37.15345 28.91055 54.87009 84.04054 30.23994 39.66914 60.6194 56.07219 80.1843 61.44662 94.73611 37.13607 64.15558 58.96231 50.67093 95.43536 40.37022 33.26658 39.12727 55.92331 27.34814 46.44755 45.98226 42.92806 41.42918 45.80309 73.84045 96.1041 86.77507 23.62103 45.92518 48.7486 39.40881 98.9084 48.65525 46.40208 40.99147 48.25077 44.99783 75.88847 33.57975 57.80741 37.70591 56.97125 57.93709 25.13974 40.18386 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 7e9de64b-c241-469a-acc9-99fa9f4f504f Siloxane A219007 101 True False False 1 2.811882 11.4592 3.646146 4.897389 7.937459 4.923124 54.27043 100 3.262205 4.705111 3.591204 12.92652 5.381323 8.348828 10.86764 2.254682 37.41253 21.26456 7.456667 11.52086 9.516804 12.03849 8.519777 4.326078 2.994238 4.814494 9.012202 3.127512 3.478054 7.411006 8.870851 2.940007 6.59491 10.9232 19.06372 6.457515 10.69715 2.384106 23.2054 9.378708 9.045754 19.7081 24.74284 3.958999 3.086156 2.032276 1.871336 30.60271 2.374157 12.83251 4.380137 2.528004 18.34752 3.722847 31.80963 4.28333 4.35194 14.61093 3.715359 2.505422 6.751617 6.873659 7.207525 24.23163 3.661957 7.985292 21.66615 14.95376 3.739102 3.159391 3.514259 4.672338 41.11494 4.05517 25.57862 3.207525 18.86854 1.308273 7.213329 7.795013 3.502637 4.654834 32.93157 43.42471 47.62009 2.382492 3.480248 3.592839 13.37842 ee68d890-72e6-4ba1-9ad2-038c19d48620 Catechin Flavonoid M000832 101 (+)- C15H14O6 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 154-23-4 ChEBI:433829 C14079 2af502a1-c5bb-493b-bdda-9b1d727dd30a Catechin (5TMS) A289005 101 C30H54O6Si5 True False False 1 48.91701 11.71457 95.78771 41.31799 2.230371 5.907099 4.185417 37.2344 100 24.63995 3.89238 51.71818 22.03143 5.543533 32.98115 39.5911 22.91254 23.69554 24.57471 36.50168 14.16466 28.93972 3.122704 45.15378 22.11899 96.40105 7.641332 6.671787 4.002 41.54614 52.99481 26.61314 47a605f0-4187-47a8-b0ce-f9e7da1b0076 Ascorbic acid Acid (Hydroxy) M000001 101 L- C6H8O6 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 50-81-7 C00072 Ascorbate dffea5c8-41af-4927-a8c4-9e270f8f7106 Ascorbic acid (4TMS) A195002 101 C18H40O6Si4 True False False 1 93.32665 6.478371 79.91637 9.493568 100 4.424337 21.82123 28.60325 60.41236 58.49862 22.78805 57.00628 79.48116 81.10603 23.61917 2.98267 34.19904 64.21431 31.94956 80.13049 13.2195 14.85615 10.61664 44.32986 83.872 27.99803 28.13432 10.51094 11.18183 15.77356 87.66683 60.44707 20.62728 5.877834 62.36708 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 30.86777 26.72158 80.17239 24.62881 5.301806 23.13641 26.09006 31.72793 36.3639 68.79358 25.10693 46.19888 42.05386 15.58636 17.82423 73.18717 29.64202 10.89148 100 65.30336 16.9658 28.55389 26.07171 30.79107 14.51492 42.32783 61.18888 55.81557 37.18648 37.13364 36.2013 16.0576 29.07116 30.51851 8.747021 12.78962 57.91698 6.061319 25.69804 23.73556 12.12797 23.31565 26.05818 23.28949 23.33593 85.33327 39.09964 59.61678 32.04408 6.751412 37.47641 72.21786 26.47829 18.54045 17.88015 27.24381 8.509859 15.83766 39.53011 31.06719 31.68652 43.12205 56.07413 16.32367 31.3088 26.79962 18.45008 63.38149 10.21189 43.71823 37.93335 26.96177 8.377087 7.500951 23.89917 28.83145 29.98692 49.13113 74.8295 89.96297 20.81322 18.38113 11.40833 30.11365 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 51.00209 48.81659 45.22123 53.44456 75.81993 24.91492 92.11538 86.21771 85.34149 72.82402 67.3987 68.3123 43.73463 67.88552 87.35359 69.63774 67.36891 54.09679 49.93468 68.65757 58.53878 71.70705 100 78.03613 50.89696 83.20235 56.99527 57.56873 78.05474 77.56184 50.10571 57.11773 53.80456 35.02741 63.45572 61.08392 75.9017 77.06976 50.47161 61.00981 61.95251 27.40494 65.62691 57.61067 75.37822 88.20309 66.11548 85.7397 33.01097 51.21667 54.94312 71.27464 83.37315 49.29334 34.89993 54.29212 58.27096 26.61926 69.96754 63.46823 46.43713 69.85689 49.23378 59.20856 75.84467 85.98561 26.36975 42.0841 62.68222 69.20943 81.45293 76.96302 76.55971 89.63805 75.12422 87.88589 70.16278 49.78584 64.39314 36.64144 67.8913 63.30278 28.26584 80.19947 695ee371-8df9-4915-942e-8b5ea4c7cf09 Trehalose, alpha,alpha'- Sugar (Disaccharide) M000671 101 D-, alpha-, D- alpha'- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 99-20-7 ChEBI:16551 C01083 trehalose 1a695ffd-3a06-4b79-a4c1-a600d9563358 Trehalose, alpha,alpha'-, D- (8TMS) A274002 101 C36H86O11Si8 True False False 1 0.3645161 0.6363664 0.5865135 0.352705 61.09034 0.7200543 55.14518 0.9990734 1.612991 1.597904 0.5750403 0.172212 0.3949177 0.7790049 0.2177957 0.5162573 0.3314671 0.6871018 0.7430475 1.967356 1.096082 0.3752 0.1633308 0.3824058 1.255441 0.4717077 1.397998 0.8812985 0.8783668 0.5885201 0.3304825 0.8834137 0.9758146 0.4040849 0.8560187 0.4529948 0.231253 54.27551 100 0.4537239 1.000058 0.6500531 0.5647056 1.197618 0.7779292 0.2653224 0.6884153 0.9100164 64.31291 0.7840735 0.6474086 2.245648 0.8144134 0.9377754 0.8153967 0.7306588 0.6484672 0.5218818 0.3836364 0.454666 0.2232674 0.5806131 0.3103669 0.3148963 0.9782763 0.4598293 1.105976 1.027238 0.7080407 0.5853253 0.3934477 1.216174 0.1688124 0.2863341 1.625888 0.4856677 1.123919 0.9171848 0.5114779 0.9489827 0.8581905 0.9644188 0.8743708 1.793221 0.6568887 0.2737757 0.5424231 0.1688709 732a5665-46da-4ad4-9009-fa0688cf6398 Spermidine Amine (Poly) M000106 101 no C7H19N3 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 124-20-9 ChEBI:16610 C00315 spermidine 91b710f2-5869-4818-a56c-aa4f85f06ac3 Spermidine (4TMS) A220002 101 C19H51N3Si4 True False False 1 17.29115 0.2208444 39.78529 0.4324477 0.3215406 0.7288097 0.6306471 0.1330664 0.1275005 0.2658718 0.2564538 0.1229071 0.3704757 0.4315674 0.1639541 0.3925885 0.1724228 13.9749 17.95329 0.3002552 0.1136342 0.3008512 0.3147863 0.2339095 100 0.2549751 0.4160588 0.6981249 0.1791167 0.2296717 0.1814507 0.3281448 0.3855577 0.3464555 0.226906 0.2196097 0.2484573 0.5269476 0.406363 0.4663207 0.4008457 0.4874142 0.2069445 37e8fffb-70da-4399-b724-476bd8715ef0 Succinic acid Acid (Dicarboxylic) M000074 101 C4H6O4 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) 110-15-6 ChEBI:15741 C00042 succinate 1f4c55c2-6f41-4b79-b994-aacdf9d87c19 Succinic acid (2TMS) A134001 101 C10H22O4Si2 40309-57-7 True False False 1 21.86078 12.30943 24.66693 23.66153 77.90584 83.22787 12.22223 9.686647 11.04364 21.39065 42.26267 56.71845 20.82469 21.86718 43.98285 18.57778 11.09888 97.62553 62.78251 6.253736 21.43059 25.13721 7.158138 31.79912 10.30971 23.17478 43.90211 18.76838 10.45205 41.44111 22.34673 54.38713 10.75076 26.8656 34.65366 47.01426 75.58612 26.78406 10.4331 47.51848 25.73172 23.43988 8.81478 4.783723 14.66436 12.44597 100 49.64817 21.2138 13.65337 8.891516 14.48666 24.30471 10.90481 31.68539 26.96336 8.850327 22.77814 38.49194 12.6212 7.979022 5.202235 13.16138 20.45585 15.45992 13.41598 35.23773 36.08508 10.69383 38.63533 33.77488 32.8563 4.911591 29.79401 5.308371 27.73032 6.445189 19.33775 53.34784 42.12412 22.96286 30.87727 29.19537 9.483727 22.32021 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 11.78218 7.646524 0.08740215 0.05125339 0.03259518 0.02481115 0.04336557 100 9.622341 0.03380689 9.572513 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 True False False 1 19.01879 23.37593 42.53219 16.70447 72.68961 67.57372 65.155 9.556432 12.58081 8.829582 67.38401 8.23514 54.52195 15.82128 4.739494 33.43894 27.8949 12.11547 11.56146 29.46459 60.58868 47.86872 7.855468 27.38686 20.03682 5.931121 8.121622 61.70265 36.35662 17.34809 11.35114 18.65196 27.35891 69.33601 18.12828 58.83455 24.87347 24.43818 67.4549 33.6366 100 18.23726 10.0563 48.35778 8.389659 13.74646 29.44174 19.04218 43.04615 51.24999 14.20839 26.24828 28.00192 30.87295 26.60593 20.43481 23.02073 41.50148 22.29437 27.63742 36.10724 7.989048 9.747694 8.849008 28.48308 29.96043 41.58147 16.16323 25.60418 22.01495 8.851076 67.31532 30.84568 24.96635 9.694194 41.28953 67.14568 62.73362 59.15945 10.3305 14.53436 15.87112 24.24702 81.19164 13.06669 20.90743 16.13964 7.784837 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 0.8708107 1.13998 1.660226 1.371404 61.37797 0.4231004 73.51876 0.2384806 0.9561466 0.6473868 0.9558221 1.839758 0.775775 0.3614433 0.5385018 0.7083797 0.5848532 0.4145929 1.692198 0.6225255 1.172144 0.3723088 1.272704 1.732547 0.5360017 64.70975 100 0.811417 0.7610515 1.068335 0.6508676 0.5486413 84.31101 0.9344696 1.043993 1.13069 0.719083 0.6325158 2.570078 1.677323 0.6626161 0.7173391 0.2682213 0.3969646 0.8992976 0.9431301 1.87855 0.7887147 0.6877357 0.9670457 2.61102 0.6037053 0.7748333 0.9779348 0.4844708 0.4828016 0.7268592 0.9553793 2.968141 0.876737 0.6306736 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 40f3607b-cc3d-4d0b-a111-b05b820095b9 Siloxane A183010 101 True False False 1 9.238711 22.01279 7.497541 7.023061 28.88822 12.34525 41.18171 100 8.29879 16.30067 9.847775 20.49471 61.50694 49.85474 5.131023 16.36985 28.97595 5.651739 26.08316 18.96937 6.647468 19.60091 15.86741 18.78371 9.233664 16.74093 18.85022 5.533768 10.40049 5.434192 5.878091 24.60595 36.71228 16.64982 11.97068 26.89872 14.85138 28.02743 12.08038 50.7147 45.78856 16.14133 45.4158 10.98345 5.010868 27.09169 23.07283 7.448963 15.1779 3.731378 7.953362 17.19235 8.374318 35.66105 13.20505 8.082193 26.56582 15.2295 41.29771 13.65487 4.747882 16.82047 10.97033 29.33191 9.81126 12.49336 32.29878 21.72719 16.04959 13.25427 8.743981 19.1967 18.66266 16.14177 12.76608 16.97661 16.1472 42.10131 9.884563 24.68392 9.83428 50.71666 6.066855 7.225546 34.56559 11.22278 8.230259 16.03207 23.43763 48.84676 14.38825 12.53823 20.24417 14.55228 cd7b7575-5c65-4347-9bac-d899775fc34d Malic acid, 2-isopropyl- Acid (Dicarboxylic, Hydroxy) M000806 101 L- C7H12O5 InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 3237-44-3 ChEBI:28635 C02504 6dbb41cd-91a7-4eae-963d-b176206e8e89 Malic acid, 2-isopropyl- (3TMS) A158003 101 C16H36O5Si3 True False False 1 5.028573 1.83391 3.026044 4.245963 73.74287 9.515325 71.44794 8.133344 1.372353 1.089025 6.482954 13.76857 8.230061 42.62537 14.16834 15.05145 21.49432 3.339256 1.482359 54.90482 3.892306 5.209601 12.7737 15.83476 0.9287145 24.48314 1.396852 2.800638 1.610906 2.661985 5.831906 27.20508 1.746582 3.742592 1.201469 16.68609 5.189667 64.18802 87.65174 1.280944 10.03761 30.32186 1.151139 2.148163 9.528824 4.70398 1.913202 2.515939 100 2.919827 1.730359 1.229568 1.749309 1.301593 1.52005 1.481191 2.002071 4.386364 7.505273 4.308811 2.847687 7.771577 6.173316 5.432198 1.208179 15.97802 2.231388 1.625137 2.374888 2.360558 8.238424 4.846751 3.337294 18.06463 0.993299 17.7731 9.138103 7.304904 15.09777 9.703932 1.303875 22.86113 2.014708 3.356325 1.593744 3.043323 9.674582 15.20148 b910da2f-8676-4873-9f5a-7a9091749198 2-Hydroxypyridine Alcohol (N-heterocycle) M000413 101 C5H5NO InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 142-08-5 ChEBI:16540 C02502 f1a1bfcf-be56-43f7-b0bf-b1a64a618c86 Pyridine, 2-hydroxy- (1TMS) A105003 101 C8H13NOSi True False False 1 25.90655 23.69441 25.03109 19.32549 46.25022 10.9627 43.29765 60.84947 17.23484 20.60247 20.0614 21.23509 96.07413 55.14748 16.73638 29.55674 53.40958 16.18445 32.82168 29.59203 19.81501 13.64708 55.83523 37.13848 12.47476 18.74713 29.19003 16.06623 22.12238 23.39754 22.37489 31.445 61.06071 23.64502 19.69674 31.89839 16.3802 43.15217 22.30406 100 29.22045 16.51685 39.87281 35.45526 25.39676 11.64034 22.39922 16.81106 14.42316 19.2272 15.03416 14.37308 18.15426 55.24008 32.0578 22.47638 18.63293 21.16809 70.06898 10.07692 18.70718 23.40806 24.39618 22.64831 19.71213 19.22286 21.57844 22.75628 21.55704 16.2738 19.79192 31.14356 19.4273 14.47278 21.28213 25.07395 19.64643 38.09871 19.07558 27.19019 18.42253 38.91536 9.052542 7.767883 29.11188 18.11521 20.08387 35.62604 34.10233 36.84392 17.103 19.93107 18.567 23.8261 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane Alkane M000424 101 n- C12H26 InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 112-40-3 ChEBI:28817 C08374 1310facd-f2bf-4fd7-bc20-b21df06ede79 Dodecane A120001 101 C12H26 112-40-3 True False False 1 5.060475 6.058992 6.827041 6.864435 21.81488 6.434203 30.76954 24.26438 4.954032 5.021411 5.342654 7.562371 78.88154 41.84852 5.756241 7.138752 18.25361 3.925083 14.63425 7.288405 6.429031 5.701986 27.52134 17.51763 5.317698 5.387864 9.300561 6.485836 7.253047 5.881041 10.66765 11.19657 52.28365 5.329281 5.745548 8.85684 5.382784 22.69249 7.527514 100 15.44152 5.558561 31.08788 31.40762 9.469687 7.097228 7.872085 6.478464 6.227379 6.692877 4.098617 5.263281 6.502402 35.1042 5.645946 5.903842 6.164439 6.105042 44.21722 5.39025 7.650151 5.912902 7.29605 8.063231 5.163731 5.013225 8.117272 7.093167 4.801903 3.8564 6.155175 14.08178 6.185024 5.76949 6.209263 5.727736 5.479531 12.76453 6.556408 7.332115 4.147014 15.14663 4.318641 4.864367 12.84564 4.148668 6.414519 13.90304 9.656077 11.17429 4.862604 6.189329 5.930889 5.561688 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 3.990472 6.721221 4.971666 3.509977 21.61121 5.849308 41.55967 22.62605 5.290541 5.395797 5.825282 8.152905 96.25774 52.95055 3.357275 5.62758 12.62876 3.249753 13.63508 6.821244 4.877459 6.401639 12.43856 8.922244 4.657864 3.677789 10.1395 5.113545 5.639366 5.642673 8.223119 7.466603 56.47956 5.542417 5.53753 8.418048 6.529752 13.81842 6.294753 100 9.324523 3.836407 20.62285 21.79101 4.432772 8.776045 7.273062 4.178399 7.434289 5.191844 4.972678 4.328829 5.554202 29.80365 3.931016 3.812227 8.267252 6.825301 52.55646 6.387771 5.226751 6.635864 3.723092 7.145486 5.987323 4.160015 7.077011 5.799858 4.934874 4.12535 6.712732 7.296991 7.048458 6.383591 3.692489 4.018766 6.748185 11.06359 5.335441 5.487679 4.672802 14.79022 5.708987 6.162596 11.43526 4.696344 5.504698 8.633775 5.680522 14.86514 4.306832 4.434614 6.649718 4.438329 6684f574-c267-40cb-8828-12f2550e58d0 Ribitol Polyol (Pentitol) M000155 101 D- C5H12O5 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 488-81-3 ChEBI:15963 C00474 ribitol 507d17f8-ddec-4560-919b-b7d729ece611 Ribitol (5TMS) A173001 101 C20H52O5Si5 32381-53-6 True False True 1 92.07607 92.8115 94.16531 93.40836 94.93464 98.30795 94.93464 94.93464 98.47458 92.96 95.71664 96.35158 94.93464 94.93464 91.78515 95.71664 95.87459 93.70968 95.55921 97.48322 96.67221 92.66348 94.47154 92.8115 96.83334 96.67221 95.71664 96.83334 96.51163 93.25843 92.8115 94.6254 94.93464 96.35158 95.09002 95.2459 98.14189 94.6254 100 94.93464 95.71664 98.47458 94.93464 94.93464 98.14189 94.6254 92.96 91.64038 95.4023 96.51163 97.15719 94.93464 95.09002 94.93464 92.36884 97.64706 93.70968 94.6254 94.93464 96.995 92.96 97.31993 92.51592 96.995 95.4023 94.93464 97.15719 93.86107 94.01295 93.25843 93.55878 94.6254 95.2459 94.47154 94.01295 94.6254 93.25843 93.40836 92.22222 95.4023 93.70968 92.66348 93.25843 96.67221 94.77977 95.2459 98.14189 94.01295 94.01295 91.3522 91.49606 95.4023 95.4023 95.55921 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose 0bb65b2b-76be-4ed5-a03c-bb659df547a8 Maltose (1MEOX) (8TMS) MP A274001 101 C37H89NO11Si8 True False False 1 0.08648511 0.0922533 0.4063958 0.1819539 48.17143 0.1011279 46.93132 0.1905034 0.120405 0.2342401 0.3191062 0.04782109 0.09939279 0.07309327 0.1655307 0.1509156 0.125824 0.332856 0.1021847 0.06420775 0.1531099 0.09909113 0.228537 0.1354916 0.06106293 34.24708 0.08436043 0.1915319 0.1561135 0.1270937 0.2901049 33.75599 100 0.1642051 0.5464988 0.1615585 0.1761826 0.1291086 0.1619557 0.1686129 78.96578 0.08791535 0.2287315 0.144354 0.2922971 0.1399897 0.09209149 0.07507195 0.2414411 0.079627 0.1537105 0.1075241 0.1113784 0.1897231 0.07504957 1.223647 0.1204316 0.05031557 4.684764 0.08074474 0.1166238 0.07279707 0.07656802 0.1724762 0.1432158 0.166707 0.1198996 0.2936181 0.1842453 0.09035266 0.3135167 0.07730511 0.07054985 0.2308058 0.0622297 37c71c07-0d69-452c-8c54-7d01be02c146 Orotic acid Pyrimidine M000279 101 C5H4N2O4 InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) 65-86-1 ChEBI:16742 C00295 Orotate 39a2e740-e621-4c83-a324-bc29e470a2f5 Orotic acid (3TMS) A176003 101 C14H28N2O4Si3 True False False 1 0.0755845 0.04939821 0.1282617 0.08075536 69.61487 0.3162719 63.24223 0.3740854 0.3310478 0.4094997 0.4400082 0.3920367 0.1331251 0.1246976 0.3584805 0.2762282 0.6520352 0.07559334 0.01647422 0.3282425 0.05358476 0.3200124 0.3858549 0.3484517 0.2570257 0.1079858 0.2722163 0.1856952 0.2416214 0.07964442 0.3566183 0.1608748 0.02362918 0.163145 0.07019986 0.2879941 0.09836047 54.4832 75.85381 0.06222882 0.4987356 0.1658228 0.1657878 0.02954969 0.06389977 0.2452978 0.08115124 0.08528674 100 0.0518542 0.1474144 0.453199 0.05480766 0.02135807 0.1961295 0.09293124 0.04351675 0.1407671 0.06408506 0.1026743 0.1279841 0.05398665 0.2928353 0.2418824 0.05707137 0.3069583 0.07307342 0.02549042 0.04857654 0.05160287 0.05462996 0.1689864 0.1086478 0.5695615 0.2489374 0.3541168 0.2453351 0.4368109 0.552595 0.2533587 0.04021234 0.1170304 0.288721 0.09510073 0.1161502 0.130461 0.05575385 0.4211692 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose ca86037d-7f24-46eb-868a-c23cda03a45a Maltose (1MEOX) (8TMS) BP A277002 101 C37H89NO11Si8 False False False 1 47.44756 46.17916 0.1937785 0.314901 37.50735 100 0.4415396 76.77387 0.2473294 0.2837071 0.3232684 0.2035932 0.1154658 0.2326118 8ab10027-4d34-488a-9f55-e86692ca2853 Ornithine Acid (Amino) M000028 101 L- C5H12N2O2 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 70-26-8 CHEBI:15729 C00077 Ornithine 7b56de9b-7146-43fa-aac5-c2e4efe363e7 Ornithine (3TMS) (Derivate not found) A162001 101 C14H36N2O2Si3 24595-70-8 True False False 1 48.11797 0.2875096 100 0.2662277 20.10233 15.18942 0.06868624 51.84018 0.2838096 0.1549311 0.1763262 0.04492809 0.2501429 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 0.1465064 0.1677608 0.2979937 0.172095 46.55523 0.2300777 35.00142 0.2470469 0.2204168 0.3601656 0.3748803 0.09396258 0.2607993 0.08893699 0.2079785 0.2508455 0.2007096 0.6018552 0.3048112 0.2256281 0.09116744 0.4683782 0.197617 0.1628408 0.2306863 0.3782446 0.2564476 0.2715889 0.7624283 0.2283588 0.2354273 0.3029953 0.2642369 0.2272301 0.1276859 33.89704 100 0.2301687 0.3395181 0.189634 0.1602486 0.3823982 0.2417866 0.2423278 0.3558366 0.3097954 66.32789 0.2323117 0.1132157 0.2952649 0.3123637 0.3145642 0.1624019 0.3295448 1.289235 0.4458079 0.1673072 0.3261395 0.222039 0.1823495 0.3752789 0.3338417 0.594892 0.2518106 0.173698 0.2438914 0.6852915 0.1443187 0.2169756 0.2646746 0.3317791 0.2861061 0.2797283 0.2488392 0.2887003 0.3218209 0.1935022 0.5899865 0.1506496 0.1653647 0.4533988 0.1536579 1d7a27bf-6060-4fa9-ac46-3bd18dba406e myo-Inositol Polyol (Inositol) M000060 101 myo- C6H12O6 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- 87-89-8 ChEBI:17268 C00137 inositol 6176bb6d-9d93-4714-b906-c7a54e0d3325 Inositol, myo- (6TMS) A209002 101 C24H60O6Si6 True False False 1 12.23275 21.45671 19.5592 15.14002 53.50502 5.104921 70.61025 5.327637 7.48541 5.862409 8.678131 3.11555 6.857011 2.000357 2.839993 4.021888 5.722729 5.935694 4.549429 4.289369 7.232656 4.847056 3.758714 4.600762 5.348693 0.9658651 7.277264 8.289513 4.736815 4.134167 5.474046 5.250977 1.982972 4.069455 8.968072 23.22951 4.174309 5.261146 25.33097 64.37662 4.164625 5.384089 1.350124 2.889214 5.168537 3.759439 3.358653 6.066652 4.65263 100 5.505457 2.970755 8.740146 28.7063 3.454234 3.822674 6.044916 4.277347 18.83312 2.039017 15.83152 6.124183 5.985811 5.069427 5.026626 24.40627 4.548295 28.31546 5.91034 4.825968 3.689539 2.107049 18.70581 6.578212 3.976377 7.084628 4.465517 6.067568 4.259067 6.055113 5.394425 5.065236 2.467524 4.608417 49.98005 2.891985 6.333584 2.289799 2.90245 f714097c-1457-496b-bd0d-ebefdca5bf7e Ononitol Polyol (Methoxyinositol) M000131 101 myo- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 ChEBI:28762 C06353 ononitol df0a9332-7b62-41fb-97e0-cd38547bf72b Ononitol (5TMS) A195006 101 C22H54O6Si5 True False False 1 10.02242 31.78705 18.11158 10.13983 21.02925 61.38725 30.04297 59.81456 85.98483 70.43486 67.07561 9.50377 39.79325 4.881527 9.227486 32.19204 16.33232 39.28696 42.38737 13.02253 21.4576 43.83212 13.16042 30.52393 61.3729 3.830094 71.25183 69.65016 12.98802 59.82725 44.6695 5.096946 45.76672 20.55877 38.78858 25.96701 25.04916 11.18354 20.6357 20.29297 77.28478 3.647667 8.835163 67.43257 24.53479 24.40586 48.45408 39.57426 16.6252 23.76658 11.17651 100 41.11524 44.41509 11.79451 52.61715 15.77271 7.628933 18.0347 9.967422 15.67427 26.84965 38.42509 41.04548 46.95723 23.50543 44.98434 61.48798 17.79131 14.91115 17.86828 21.70524 14.65036 11.20917 79.21675 25.8518 63.83089 63.43928 40.61839 60.39271 67.50189 9.451925 13.86573 81.80619 9.854535 19.99368 16.80296 15.26077 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 45.70711 54.52419 51.27857 48.08855 77.47854 20.66614 28.80103 81.35127 91.48022 92.58396 66.77185 49.58115 41.46825 26.76143 49.25445 44.49654 62.66246 52.21613 27.94682 38.80283 47.76606 56.85299 58.75005 52.18557 72.01467 32.40369 81.45631 32.70732 42.92614 57.21918 84.33296 32.78281 31.12846 34.53009 60.47023 32.70581 42.08589 100 44.3324 36.33862 14.96558 39.32661 43.49091 34.11006 40.60702 68.02173 28.65653 46.51915 37.97999 49.31932 48.77629 86.28629 55.66417 22.91424 38.67075 42.54176 40.8634 42.83259 53.40063 52.6818 33.10184 39.65174 75.24039 81.54506 56.16796 48.68365 59.01755 33.85664 37.39076 39.27754 31.8747 45.8581 31.35301 53.00401 89.66962 43.70444 25.3584 22.27623 39.1311 75.51794 63.02058 35.70008 50.08017 30.47514 46.47385 40.95263 31.64014 53.15588 d4756d31-7fa6-4d7f-80cf-c84044571903 Glycerophosphoglycerol Polyol (Phosphate) M000834 101 no C6H15O8P InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12) ChEBI:5457 C03274 c0b6329f-b055-480b-8da0-d13dc42f7e27 Glycerophosphoglycerol (5TMS) A218002 101 C21H55O8PSi5 True False False 1 7.415411 7.974688 13.44562 5.248602 13.00353 41.54148 36.13289 47.123 6.690115 10.17558 17.31827 6.552942 8.72356 2.788542 8.511253 22.28763 10.28219 18.7647 8.333914 3.074717 4.627727 8.493647 8.558162 26.62315 7.906843 2.182068 12.25521 26.62019 4.955757 10.70095 10.04564 1.812611 11.00468 7.240613 11.23411 13.51128 3.258863 8.138695 74.17261 9.428751 54.8927 2.648645 3.052545 10.26595 8.167018 9.258183 13.4687 25.91156 100 6.62505 6.326735 13.65622 17.73437 12.57203 3.817842 21.77834 6.410488 6.930215 11.355 6.839991 4.72262 2.957206 7.280901 7.643671 16.28814 20.82131 24.66593 5.872822 5.114951 3.168652 4.248168 6.596395 7.421517 7.585559 10.21799 22.88769 45.70929 64.1461 29.36943 40.64136 12.2394 4.049622 28.25963 5.126643 5.20808 6.52954 7.050653 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 11.40497 23.8609 7.731042 11.55988 26.81526 14.22176 56.76624 79.05746 7.671515 17.76102 10.21938 13.19378 100 54.83632 8.594884 19.06 38.5505 7.395102 27.36876 15.67816 9.457479 19.34349 25.7142 29.75899 10.9323 17.21509 22.87422 8.923181 10.37006 7.546692 7.176733 26.30882 54.62977 18.1554 12.13873 39.72971 15.34 45.73753 18.52243 63.13456 66.31589 21.1738 45.9804 12.70224 7.680509 22.35291 30.28333 12.37898 15.25121 9.405657 6.412833 14.28763 7.553052 33.43694 14.80937 6.800609 23.86175 15.12851 56.16112 8.883902 7.820111 16.22407 10.23402 32.55663 11.42027 14.2782 35.48828 46.11071 19.11109 12.80151 8.303131 27.64193 15.06002 22.73766 15.8855 22.50989 20.20814 38.01494 11.62179 25.67278 9.549634 60.32889 4.669738 5.360647 45.78271 12.09469 11.62467 22.30449 26.32008 42.5989 15.71869 14.33423 24.39438 15.42647 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 f73c78b6-6873-47c9-8466-d5641b804bc3 Siloxane A253006 101 True False False 1 5.257638 11.07444 4.809428 8.050708 17.64412 9.726286 37.91695 100 4.979844 9.169507 5.971024 14.39114 33.8842 46.6051 6.192147 12.54007 15.20898 4.474919 20.08645 14.97225 8.544216 17.24077 17.12563 21.10605 9.975183 12.72236 11.38832 6.14907 7.649054 4.015931 3.728644 19.75137 23.35567 11.85875 7.414195 21.53749 11.70007 29.24925 11.1123 60.90203 26.4697 9.068446 54.52549 14.18552 4.820929 19.31871 20.27775 7.754457 9.471191 4.608728 3.919683 17.10188 4.199475 25.50104 10.27893 3.832629 20.16245 8.791538 33.30074 12.50295 4.351168 9.928514 8.679708 35.50626 5.452223 8.942916 20.03707 13.71542 13.21246 10.617 6.697489 22.66851 14.5695 10.57806 9.356606 4.66843 9.365335 45.61064 7.15141 18.03566 7.915617 41.0314 3.359894 4.242381 21.28842 9.276172 7.36172 23.68375 20.9747 40.03923 8.481234 9.527622 14.98894 9.183272 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose c80d28b5-9888-4e14-8500-db2d04414d88 Glucose (1MEOX) (5TMS) MP A189002 101 C22H55NO6Si5 True False False 1 1.831811 2.245989 3.422536 1.568753 98.50365 1.421626 88.8499 7.22931 50.20299 42.857 14.34823 19.61056 2.179203 2.970924 10.21907 2.475392 11.18672 3.84895 0.47264 3.675535 0.5574189 18.05412 12.68565 2.508025 10.86094 3.701154 45.16921 2.764354 1.270103 5.275296 27.14223 4.879825 0.67263 1.244763 1.785501 1.337079 4.801727 86.2823 100 0.5459161 1.693656 4.330905 2.059928 1.117486 2.557599 10.63703 2.529044 3.413889 83.44977 0.7812434 1.400357 40.2762 1.486535 0.4071286 1.148365 3.306214 0.5718167 2.270666 3.499384 2.766254 2.708382 2.691718 22.78256 17.14025 2.345282 1.718778 2.393544 0.5476134 0.4843992 0.6340173 2.051685 4.212355 2.194453 10.14202 32.80584 1.4061 2.040905 1.556402 1.855469 5.345401 2.153847 4.242702 1.480566 1.666719 1.474746 2.045426 2.065387 10.86802 b326207b-40fc-4d9a-b39b-15ae90545a34 Pinitol Polyol (Methoxyinositol) M000233 101 D- C7H14O6 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 10284-63-6 C03844 pinitol dfedbee2-6b66-4b52-b802-dbd1df6905c0 Pinitol, D- (5TMS) A183002 101 C22H54O6Si5 True False False 1 12.60786 55.51614 17.4655 15.70997 9.200481 27.47104 12.97493 17.20918 26.87601 30.95236 26.93536 15.62115 27.96973 2.685292 13.27498 29.85581 25.88751 19.62352 27.74736 5.527159 49.66448 16.15299 20.02604 28.94917 20.64167 1.981795 34.86412 45.11811 21.08024 30.1971 20.02577 2.603205 50.16405 21.71622 40.59729 29.17282 16.40366 5.359117 8.275773 35.41275 40.73454 2.087042 11.38451 45.80794 33.09849 26.77496 23.98184 21.17143 11.69324 45.60485 15.42411 35.44884 53.61448 43.79731 16.65298 49.70225 32.40682 9.575957 47.17641 13.00535 18.83794 39.15836 25.03391 13.87098 32.61694 25.88821 59.84802 35.48919 31.98468 31.43134 45.12287 18.77295 20.47199 16.47822 13.91305 26.27759 15.76735 23.08416 36.62378 15.73444 33.27944 3.302309 21.79611 100 13.54101 16.50317 49.22811 21.3198 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 127cba80-4bc0-4126-82b9-de1f3d1a6dbd Siloxane A168009 101 True False False 1 9.377544 17.5527 8.863174 5.364448 33.58348 10.34856 100 8.607669 13.77589 10.21136 17.83025 3.955025 15.80265 30.18912 6.620511 28.99756 18.45522 4.88774 15.00767 11.72577 14.95706 6.901392 13.73066 20.51464 5.288118 10.62885 4.728154 4.525003 21.92406 13.28875 10.56497 28.10233 12.02872 22.649 9.286198 43.70856 13.86069 42.02324 9.148281 4.12185 24.17527 22.24788 6.718908 12.18995 3.727392 8.182725 13.81877 8.016118 43.60271 12.67929 8.464175 22.47354 14.12118 10.09145 4.051599 13.85623 9.199531 27.15256 9.18537 10.16432 29.78185 19.70532 14.84293 12.06295 8.92734 16.27872 14.9162 12.45128 10.97219 14.9657 14.94008 34.61047 9.624127 23.7473 9.101697 49.82264 6.700831 8.574512 30.5825 11.3218 5.335479 12.89277 20.70572 40.1439 13.24819 12.66137 18.37308 12.77199 8c6b7be8-b232-4698-bae7-bb468fbf8af7 Glucose, 1,6-anhydro, beta-D- Sugar (Hexose, aldose, anhydride) M000248 101 D- C6H10O5 InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1 498-07-7 1,6-anhydroglucose 854cdbea-d411-4b0d-9491-e4023fb91683 Glucose, 1,6-anhydro-, beta- (3TMS) A172001 101 C15H34O5Si3 7449-14-1 True False False 1 81.88119 5.139935 100 6.773192 3.286409 2.427722 8.544587 1.844272 1.681968 5.627162 3.69191 5.481812 7.380136 1.923674 3.281349 2.312069 8.565326 2.294527 72.05635 80.73207 6.749701 6.961637 2.236347 2.594502 3.046405 7.356982 2.052175 2.879973 96.0039 2.662759 5.8639 2.810609 2.323353 2.139746 4.186069 6.660451 5.3552 2.974121 1.447289 3.215673 2.157548 1.948699 2.709203 5.746986 4.541593 3.595167 3.635141 2.85402 5.070616 4.503701 5.272689 4.550062 3.00707 8.207365 2.790454 8.776608 2.199358 7ca041ef-5103-439a-9d84-1761529ba8da beta-Alanine Acid (Amino) M000027 101 L- C3H7NO2 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) 107-95-9 ChEBI:16958 C00099 beta-Alanine 7f28d146-9d14-4a5f-939b-e4fd03fdb698 Alanine, beta- (3TMS) A144001 101 C12H31NO2Si3 55255-77-1 True False False 1 1.744395 1.279436 2.494036 1.821798 100 2.071491 69.14369 2.137473 5.564362 5.063221 2.203782 2.167296 3.047194 1.90676 2.056496 3.165297 3.746163 1.574806 0.4212933 3.760007 1.586978 1.117985 2.2893 2.751315 3.567346 1.441074 5.293639 2.608437 5.156844 1.69874 1.661282 2.021824 0.4460065 3.389085 0.668101 1.779042 2.4557 53.6854 69.85399 1.353955 3.575936 2.227361 2.988908 0.6423503 0.5283621 0.9779448 1.129004 1.709773 81.70596 1.827596 3.30673 7.714137 0.9649943 0.4950591 3.73158 2.459694 1.358574 2.329105 0.6761518 1.457845 3.388686 0.3515513 1.082356 0.9048237 0.9508219 2.066246 1.386451 0.566626 1.26008 1.392592 0.3491431 2.436216 2.663006 3.482536 3.901624 2.734186 1.596543 2.538588 2.830928 1.843543 0.6345237 1.903589 4.930071 2.744344 3.153871 2.580983 0.5296952 2.878922 3dd2e9ad-db9a-460e-8a6b-c01b0f67ac4e Threonine Acid (Amino) M000016 101 L- C4H9NO3 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 72-19-5 ChEBI:16857 C00188 threonine 15e09103-49ce-4e59-9909-e7cee08024da Threonine (2TMS) A132001 101 C10H25NO3Si2 7536-82-5 True False False 1 10.36527 20.56782 18.2276 13.10526 100 39.69802 77.13834 43.83443 54.39687 56.64385 69.14627 26.69936 24.74425 11.26161 23.31371 25.42771 37.92486 26.66373 31.10335 25.61464 33.16743 42.63224 24.23347 22.6851 78.68663 7.600695 47.60474 36.3438 38.07941 27.05133 43.6647 8.418274 33.76832 31.65926 15.97683 28.61415 17.20926 44.79055 70.27275 21.26214 56.28661 10.05628 18.09659 33.29047 11.16438 27.97526 26.25468 34.69499 94.27042 29.56075 21.23242 69.22765 17.13472 31.65351 21.27852 26.23533 24.79212 13.54056 11.90924 13.30659 16.67748 10.42808 40.82007 43.34949 20.00752 28.26395 20.25009 31.26791 23.79308 20.61735 8.369115 18.57317 18.11744 28.1213 61.08387 28.3646 41.06891 34.9875 31.63723 40.31634 30.85064 10.82654 34.62148 35.7921 20.65215 19.58674 9.375781 23.22121 aa3e2af0-ab7a-4a1e-a391-199c049d7162 Butyric acid, 4-hydroxy- Acid (Hydroxy) M000428 101 DL- C4H8O3 InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) 591-81-1 ChEBI:30830 C00989 9fdfbe4a-c9ed-4cb3-9bbe-e8097648209d Butanoic acid, 4-hydroxy- (2TMS) A126002 101 C10H24O3Si2 55133-95-4 True False False 1 2.179752 0.9709225 3.417213 21.96507 64.75475 11.47523 1.263563 2.790252 5.072546 3.462744 4.26771 1.846829 2.980147 11.07288 1.710471 100 22.46446 2.196895 0.9991999 0.173566 2.589714 4.512665 4.643572 6.231495 5.087526 2.415795 33.583 5.783445 6.452193 7.3242 4.270915 3.352185 2.237447 7.318186 8.225123 17.02518 4.364581 5.960735 10.56576 4.994944 4.70821 1.743103 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 8f68d468-9a56-437a-9c6f-ec0f5b173d91 Siloxane A211012 101 True False False 1 7.129479 16.11043 5.026162 6.676271 18.13608 10.91753 100 5.162858 11.88549 7.619901 15.08576 4.626848 14.71827 18.43233 4.451725 19.059 13.94622 5.957415 16.13222 15.46937 18.34471 7.832615 13.18402 12.18874 5.500436 6.89684 4.764977 5.294146 19.25337 12.2051 7.414237 20.4018 10.62106 25.63504 10.85756 37.58962 12.50244 42.79646 10.97522 5.048043 20.0842 19.19653 7.459383 10.65882 3.572236 4.880111 14.79563 4.901291 19.47647 9.779514 5.565217 19.97732 10.60573 11.02965 4.924316 11.12763 8.233248 25.71156 7.097155 9.518196 24.35167 16.07928 12.7762 9.763499 5.443333 17.41524 13.77844 11.36466 8.869168 13.87417 12.12792 38.62381 6.164373 22.60884 7.215596 36.6422 3.963348 4.147048 27.19703 9.054333 6.834932 16.23735 19.89925 41.57325 9.068057 9.676255 14.54293 11.33297 3c28f6a9-e581-4255-accf-f75597ab288f Asparagine Acid (Amino) M000013 101 L- C4H8N2O3 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 70-47-3 ChEBI:17196 C00152 asparagine ecca1997-041d-4602-8548-f75e88263779 similar to Asparagine Derivate A157012 101 True False False 1 25.11489 33.66408 60.04816 21.81107 37.38754 100 7.943374 35.39169 9.264403 42.02461 30.44425 30.17521 40.2806 93.68347 44.6787 6.844723 44.98496 48.33387 28.20351 21.42416 32.26889 55.60778 10.09798 9bae4479-a6dd-4206-83c1-ab625ab87665 Diethyleneglycol Alcohol (Ether) M000805 101 no C4H10O3 InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 111-46-6 ChEBI:46807 C14689 b1faf1c9-81d1-440d-9176-f98b11e9d7bf Diethylenglycol (2TMS) A127003 101 C10H26O3Si2 16654-74-3 True False False 1 5.858806 6.615602 8.687758 7.068394 31.58473 7.398095 41.2804 28.03791 5.578332 5.618407 5.828459 10.5182 77.20143 42.33755 6.139163 9.289563 20.53336 5.079504 16.53855 10.78313 7.783768 6.637986 28.43162 19.11647 6.274843 6.339524 13.12799 7.720488 7.927933 7.284593 12.48725 13.88882 65.67065 5.975711 5.751008 13.2317 7.175434 27.0022 8.885874 100 16.71607 6.588842 35.47002 38.48821 10.69854 7.096501 8.992846 8.286619 6.447292 7.835248 4.792757 7.067584 6.877995 40.46254 8.777388 6.698124 7.248195 6.878066 42.51157 6.451247 9.705367 6.540103 7.738616 8.349913 6.345006 5.940645 11.17015 7.150655 5.317378 5.426229 7.199676 13.44012 8.97425 5.695145 7.50382 6.194699 5.989644 17.95174 7.603127 7.936415 5.351533 21.48696 5.93217 5.248799 14.17154 5.345846 7.259156 17.0859 9.578021 16.21509 5.962152 8.670223 8.998874 6.02929 2ffdcfe4-66e9-4869-8f4d-dc8e410797e7 Hydroxylamine Amine (Hydroxy) M000416 101 no H3NO InChI=1S/H3NO/c1-2/h2H,1H2 7803-49-8 ChEBI:15429 C00192 hydroxylamine 607ffcbe-fba1-46d3-9993-fa3a782435b6 Hydroxylamine (3TMS) A110002 101 C9H27NOSi3 21023-20-1 True False False 1 2.183462 2.37491 4.651617 3.149484 17.78983 2.609175 33.1785 16.55447 1.317983 1.582231 1.103162 2.885476 100 50.71934 1.862671 4.742566 25.37542 2.475618 15.85865 4.791641 1.864635 1.934414 18.53003 9.003671 1.514244 3.002423 7.714386 1.519034 6.517248 0.5764372 5.121469 8.780035 42.62078 2.134334 1.641723 7.483285 2.240311 21.38595 2.185749 75.98977 19.59159 7.057304 17.45787 23.57699 4.424971 6.236311 12.58403 3.415164 2.521653 2.134093 1.261522 2.651797 3.2883 32.7519 1.89298 4.204217 3.157002 2.341879 44.14518 2.733442 3.882258 4.262904 4.062418 9.565804 2.377105 3.20432 9.65515 3.202323 0.939281 0.7649061 2.367949 6.714499 4.213109 2.544614 4.612617 3.256567 3.036028 11.97612 8.213133 5.939463 0.5330102 16.073 2.21832 3.052743 16.66815 0.5929859 0.4916181 9.826008 7.816752 7.411495 6.500957 4.789755 3.476521 3.569708 Analyte to Metabolite mapping info