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 0.0634 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 0.0596 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 0.0614 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 7/21/2026 12:21:59 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 94 30 89 12 68 14 3 64 9 32 24 6 16 88 28 13 45 20 31 78 48 40 73 10 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 34 102 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 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 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_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 18 44 11 55 34 31 mm 40 13 20 68 b 43 17 32 37 63 7 62 29 9 57 59 67 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 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 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 NA greenhouse greenhouse greenhouse greenhouse greenhouse greenhouse NA greenhouse greenhouse NA 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 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 7317 7311 7317 7311 7313 7311 7311 7313 7311 7311 7311 7311 7311 7317 7311 7311 7311 7311 7311 7313 7311 7311 7313 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 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 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 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 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 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 NA shoot shoot shoot shoot shoot shoot NA shoot shoot NA 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 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 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 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_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 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 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_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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 NA soil soil soil soil soil soil NA soil soil NA 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 Tray-No 17 37 6 24 3 23 4 51 22 46 18 11 5 4 16 25 21 15 19 14 30 9 12 16 14 3 12 9 32 24 6 16 8 28 13 45 20 31 26 48 40 21 10 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 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 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 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 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 18 44 11 55 34 31 mm 40 13 20 68 b 43 17 32 37 63 7 62 29 9 57 59 67 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 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 9.454175 2.292363 100 14.72021 88.62986 2.616356 59.41286 4.59405 35.92545 5.015268 11.96447 89.13203 19.67158 12.73475 18.64569 13.696 4.995479 33.22021 7.757142 7.367887 7.450561 23.59128 20.70064 47.89504 44.6328 16.20682 30.72881 18.87172 11.2486 10.77149 15.68801 22.75356 13.33184 9.485789 57.75064 2.836939 20.28574 13.80926 9.886766 9.950771 8.551471 45.0174 32.45394 44.18683 14.19608 43.46988 20.69215 13.58631 11.97411 35.29544 26.83461 8.943656 10.78186 4.852841 9.674252 51.80589 9.388706 6.459316 27.87288 19.38757 22.20348 11.96665 8.400393 7.554418 8.318525 6.056556 4.32552 40.35537 11.11303 3.403254 6.904078 13.21986 35.74749 11.40481 36.87193 2.865254 3.194201 46.48751 19.0557 4.502963 80.20043 15.58135 97.59101 25.28011 9.51272 34.16882 5.616988 13.87647 11.74798 16.99168 12.06254 55.55772 21.44592 5.087863 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 11.52104 13.25176 5.825243 4.598876 46.69826 91.15899 31.71548 49.68521 37.16051 48.74535 68.52834 10.62851 20.06685 4.80327 14.06934 13.80263 26.31554 34.59965 16.15174 83.23631 28.1522 15.0627 27.96783 27.41536 30.96258 50.32982 15.02386 29.00766 23.25476 36.55601 12.15657 14.41027 14.13578 7.971385 12.51916 9.862034 42.70179 44.3703 8.737864 27.8822 16.99611 36.42894 12.34319 49.83781 14.8606 18.74044 64.12621 5.56975 48.2687 23.30575 9.453245 14.84163 38.21704 16.04497 20.92948 2.96372 8.175779 12.55585 10.57741 24.44625 73.89807 14.87977 45.70023 9.708738 6.949412 14.95716 24.10944 8.840061 21.93936 6.285131 3.730199 16.55595 29.71918 88.16962 15.56177 57.68925 100 13.62941 45.36851 45.15664 3.423608 8.175779 14.28532 24.02423 8.380174 8.89116 23.02566 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 25.75466 20.59513 45.92761 52.48759 37.3376 6.360711 25.47267 31.83641 85.06107 49.31451 34.34092 95.73096 37.30414 28.31971 58.42018 8.578662 44.93724 4.993845 47.74541 22.09435 32.69769 23.82104 17.18054 18.11596 30.06035 56.0304 16.30546 34.56134 21.6045 19.97964 20.91999 34.38586 39.62353 24.56339 43.70794 38.27294 56.54198 19.64917 47.68681 37.32974 6.37751 54.72674 12.03725 49.87303 71.19113 18.01367 56.24773 49.34684 75.89914 19.63424 27.82953 31.43803 47.95332 59.74919 2.476287 11.46065 23.10469 13.36254 38.77389 12.38069 23.96768 15.17111 4.560494 54.84183 23.23268 20.85562 6.535981 20.36308 16.68723 33.33007 24.98347 17.46994 36.81494 100 10.34037 19.80512 10.00029 12.18957 45.3518 6.688897 57.79548 38.60921 7.782067 30.70968 44.16333 27.25162 41.95205 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 8.096888 69.00307 91.01503 35.62704 57.05199 100 8.618531 9.728092 7.364961 5.354551 95.50789 9.817466 12.89831 8.49805 52.9442 12.53334 9.413405 47.03268 46.39621 9.927272 46.63442 9.400361 85.49688 50.13179 10.51531 7.009593 30.01898 9.19254 89.5424 8.080503 8.761992 6.328105 44.58863 91.96323 88.29347 7.770258 87.15341 5.257195 8.177859 6.425461 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 24.13793 22.16647 55.11824 20.22472 6.032787 33.14323 24.1728 27.77798 27.24138 25.00422 23.76863 77.09373 28.28126 80.48385 23.92508 23.54833 59.46933 27.97885 65.46967 22.3422 25.10122 10.44487 3.606557 20.80412 50.69474 30.95086 76.48846 30.12774 19.95059 26.72065 25.91828 4.459016 21.06244 63.66945 100 52.95139 65.55363 21.05263 31.12712 49.95121 70.0624 62.35209 5.049181 29.87515 24.59786 73.21153 19.67344 26.07216 20.59925 20.92537 23.7931 17.58621 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 5.414365 9.156646 8.504006 25.76112 22.55075 22.13115 13.60606 4.917127 4.751381 5.19337 5.953313 4.751381 3.977901 6.363912 5.901473 41.95599 3.535912 8.613486 9.29819 7.346279 13.34895 4.861878 5.433742 14.23425 81.00572 5.19337 4.530387 16.36131 6.40884 4.309392 5.627112 5.326187 8.60807 13.09314 9.630756 100 7.458563 12.01446 7.095777 14.78246 4.696133 5.31078 8.097069 41.04364 25.52248 9.644027 5.835641 17.6815 27.28337 8.187116 10.50012 12.60436 9.788628 56.22553 14.94835 10.86438 3.20442 8.263889 6.261756 7.658229 27.16423 17.4876 9.469991 15.86951 47.63162 4.449492 3.59116 6.175833 3.922652 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 5.162332 19.50493 8.861957 19.73364 36.97333 17.49144 21.94143 49.27275 11.19336 11.09247 9.337383 37.38374 3.164143 19.83352 31.19997 17.76008 5.816264 6.418724 31.40642 11.3512 4.290556 7.678987 4.559872 100 7.558992 21.68048 7.151408 3.446346 41.48464 5.923419 19.65642 77.71555 10.01372 9.348622 33.16023 6.037637 13.53104 17.25593 13.62956 18.87876 68.59179 16.51339 21.31012 33.91683 24.60666 51.1745 11.97303 18.62711 41.86607 17.47845 3.895007 19.35033 16.35386 10.681 3.332746 12.04948 6.42417 24.74116 8.5794 7.469226 24.2622 20.67699 17.65197 24.09291 12.6944 7.344706 24.9267 38.71627 20.22461 37.56636 47.09248 51.10942 23.52559 8.023064 9.033028 6.791324 13.70723 50.55676 10.25642 47.25126 12.09605 17.24664 5.374538 25.72491 8.093892 11.66334 13.67013 38.83235 61.92055 52.6566 8.463577 10.88105 7.405056 23.88877 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 9.455379 0.2266506 2.732953 48.11936 1.210247 60.75557 31.95301 40.70854 79.02524 1.699461 0.1819159 47.97126 10.24075 21.75169 16.37071 21.82339 0.7829794 0.2185149 62.208 3.395189 42.5886 8.118376 0.3775593 4.445544 11.89764 32.76603 45.98714 17.238 8.133333 53.72489 0.4404951 75.36587 0.4489143 63.3269 32.84061 10.56357 0.2659667 4.804232 47.98756 46.64772 8.163048 1.857378 2.163726 37.57062 0.2007194 6.418891 33.63522 0.2587524 3.013269 81.80544 100 52.38938 58.62008 55.28292 9.142147 0.1969587 2.796694 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 20.70934 26.2916 46.37693 22.44286 35.33494 93.96954 24.20826 16.17818 49.15273 39.38077 17.82584 38.99116 14.08378 100 33.29798 41.29401 63.46581 18.52523 31.85042 19.1682 19.67043 20.72688 23.92381 72.3009 13.01683 20.07974 47.44094 27.28433 59.34278 29.53544 60.65824 15.44025 18.2592 27.18502 13.657 35.00475 30.52264 24.40001 26.61819 43.40002 52.12944 23.3378 37.83108 41.56345 63.48815 30.21179 23.13764 13.01683 12.59005 64.93147 38.03667 22.71765 19.14002 20.84856 50.04246 66.48961 54.09245 25.54322 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 11.53716 12.85152 32.27485 31.71952 100 11.53716 54.93159 35.47475 22.4296 14.45796 25.64248 55.93949 23.86682 10.66092 30.23521 18.10896 18.69312 28.83973 25.11888 45.66967 20.05066 13.1436 23.62487 8.178241 12.85152 14.604 15.91836 16.24726 8.908442 22.45396 21.1261 13.8738 25.83865 32.15956 28.04179 28.65063 16.7946 11.97528 28.0079 36.0755 20.53485 23.1175 23.29638 28.57893 14.75004 16.64856 23.80452 28.02056 15.04212 11.09904 11.53716 12.70548 28.89796 67.34843 98.66309 12.55944 21.46788 17.5248 9.784681 14.01984 7.886161 12.85152 15.62628 20.73768 28.23726 8.762402 19.75222 15.18816 13.8738 38.42272 19.86144 16.35648 13.8738 32.67105 9.930721 24.67514 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 24.49793 17.55525 24.16105 27.76822 27.07908 12.70034 12.47117 44.21062 37.51291 47.08767 25.17291 38.90101 20.33767 7.846225 22.93773 5.798844 18.58579 28.48016 42.0447 36.10633 25.3297 23.33705 8.577401 39.76551 20.31548 23.2433 21.42438 16.91398 23.6225 12.73823 35.44835 6.257028 26.29043 20.61675 7.063251 23.6466 52.69265 69.21889 21.51888 12.8569 36.97153 41.65131 12.8526 23.82459 33.17284 29.4062 12.71959 41.30646 16.71344 63.97514 15.18186 13.33165 35.27064 40.82427 18.0048 28.03189 8.061974 27.10958 3.955004 11.91134 5.839962 15.69623 36.44864 4.835321 13.5652 19.80822 9.383332 28.39961 29.33721 27.31941 24.33553 13.32703 12.56359 11.94075 100 7.325076 27.51063 15.52735 5.196813 59.16522 71.09303 15.82368 14.85084 9.109622 11.21738 28.17258 13.9398 16.55471 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 18.2144 8.377741 68.8074 41.44336 7.18017 31.70163 12.55801 21.5969 80.75269 98.24497 18.9098 23.28129 54.80363 4.22994 21.82752 35.62458 100 48.75404 47.10796 36.87189 84.91709 21.11493 17.43562 30.40812 47.28218 32.28526 15.18597 96.45706 5.58828 53.74451 32.78861 10.31871 25.50709 28.18176 79.25019 45.64927 66.45731 36.64754 79.27911 86.43964 57.62414 67.18468 69.5945 15.4202 16.02684 40.84604 21.8042 17.20851 25.37069 16.69942 57.94527 57.32867 41.7334 9.766528 27.35193 3.684015 9.667821 58.84599 6.306364 50.91402 14.70452 41.79857 36.8453 96.91375 20.6966 17.67939 29.67606 13.5166 13.96211 45.2275 6.604265 45.51013 21.36492 5.732443 32.48468 51.69006 60.54505 15.75215 22.40376 20.98446 37.22734 40.77497 21.86 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 24.57451 39.70284 53.14805 61.43904 17.02085 66.96436 16.18307 75.18393 37.86239 28.16847 43.87225 36.79652 24.24849 27.80187 29.62248 11.66156 21.93662 68.59425 50.34023 38.79913 61.12814 63.99633 10.47417 64.97894 19.4645 33.31177 24.22499 55.40447 24.19991 47.26328 60.42625 25.14153 46.66547 34.3779 15.50539 45.11316 43.52234 51.74802 31.98322 28.35706 77.42051 100 55.43833 68.77752 72.77195 33.96093 9.859343 53.58953 35.81387 41.66448 45.06422 21.07476 57.16536 40.36357 34.52849 60.6843 13.76754 56.6941 16.50033 30.25771 14.02561 17.72317 41.86621 54.0725 48.61568 21.16119 34.46814 68.53603 56.1936 44.29317 28.61713 22.85496 15.88526 17.65565 53.41374 8.927215 94.79236 48.07221 14.69594 93.42693 74.6023 47.82066 26.95425 42.93231 22.72345 31.23816 19.81716 17.42296 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 30.34108 29.53512 86.79327 91.15756 66.07936 42.82003 40.69827 52.4157 70.72546 56.56075 42.77065 87.02317 20.45685 19.16243 90.58199 42.41554 21.89044 55.28458 30.80032 59.59367 43.45514 68.39548 38.93494 68.38964 61.86291 37.43008 54.21498 41.20599 57.5598 39.35263 19.84055 45.12377 65.05951 47.41249 66.1182 38.83327 37.56457 55.30186 49.43337 57.97393 52.22466 93.64552 50.69017 54.8485 75.79792 100 65.04073 86.37782 89.45454 83.69859 39.39365 67.14523 23.14081 46.82009 52.30404 83.14129 29.06902 57.22974 67.81023 40.10438 41.69634 64.46841 73.4548 30.51005 62.2855 48.001 48.05012 88.24174 59.77568 37.61233 33.38483 82.27721 47.29323 59.89546 70.2372 41.10242 26.24871 72.93388 36.97813 41.17371 90.8897 48.0615 80.00611 40.0683 51.83588 64.27165 54.84782 52.59562 57.3412 56.69404 44.60784 74.14169 38.13398 37.5767 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 23.34026 52.84967 9.70224 48.30508 16.45178 53.09138 93.58866 24.33957 79.57107 23.65045 20.33405 23.16796 46.40351 30.69431 22.66815 27.97554 20.28044 45.69876 10.26847 13.09314 45.86406 21.02894 8.681564 27.52026 6.58805 58.54533 31.61092 16.68684 7.228814 48.23316 13.92694 61.77998 27.16677 53.88012 64.2347 70.89203 62.98938 51.2959 9.634577 16.99192 27.77313 61.3636 18.8347 34.56215 29.37745 83.07212 11.15523 19.88136 13.20972 4.460011 48.05688 72.16485 43.02081 47.58871 13.07786 28.15959 33.13722 100 76.18975 55.11548 17.73733 79.30545 79.03296 56.61744 11.07608 58.17678 44.53531 69.90388 50.58725 43.50127 11.60453 87.25773 36.70388 60.8882 1.978091 79.07925 42.97584 26.47006 20.22045 61.27732 50.54444 35.07893 45.39639 31.60428 64.94588 582c8556-f5a9-462d-b956-1e81f69195d3 NA A251003 101 True False False 1 16.95368 24.294 12.31281 16.30343 5.980707 25.76298 14.9007 14.98117 23.9957 28.56268 35.82644 22.60893 100 21.13264 12.8108 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 28.95096 32.15895 28.48454 41.13523 19.64856 29.08838 12.39746 37.18327 27.8713 22.84677 22.34842 0.8868648 1.078619 24.08045 15.06556 1.952024 20.72714 12.07928 15.0631 55.47892 13.78607 30.68876 35.18107 38.26436 9.937703 24.09784 15.28118 14.27029 28.48913 49.08029 12.88526 20.89739 49.24438 11.07846 30.27295 33.09805 19.09089 15.24632 24.79363 44.20826 29.60277 7.13339 36.33878 100 2.488225 22.83723 27.44622 19.42376 17.41843 30.05777 5.807002 24.08492 13.58039 9.676876 1.05465 35.59481 23.9981 3.445165 43.105 6.717703 31.74178 0.8509108 11.4197 27.64341 14.40083 19.79715 27.3052 9.937714 3.470189 13.09521 22.86704 75.36134 46.25458 34.83487 10.21296 12.68392 29.32843 5.630934 57.2299 8.144932 43.2623 23.03242 11.38639 48.47475 71.6844 3.117514 8.934459 9.514955 14.25894 45.01932 13.10519 10.55298 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 1.816384 8.134376 4.550037 2.455342 18.40206 7.739486 8.044769 13.91198 7.552407 9.070938 100 4.552691 2.342114 1.875724 35.15359 8.981059 35.16077 8.579713 7.426753 1.851937 19.83536 1.823 8.347847 18.39371 34.01702 1.853486 3.165598 11.90082 4.359306 2.06233 4.603121 51.30069 72.48508 13.08444 2.285656 7.96394 47.02666 11.68686 97.90374 6.356216 3.786987 10.16614 6.659377 4.830455 5.658461 88.34914 30.47472 10.65598 2.112365 21.54568 3.360444 10.68255 6.343774 2.061432 8.505569 39.00948 16.0477 8.319492 5.62008 17.02475 18.76338 9.907749 14.51945 43.16293 5.059985 1.736191 5.10605 5.041941 3ba0b873-9a60-4344-ba35-21958595b52f Alanine, 2,3,3,3-d4- (2TMS) A110001 21104 C9H19(2H)4NO2Si2 False False False 1 39.27189 43.55091 91.75857 91.07207 17.57326 36.39983 18.63008 9.534035 78.58115 66.56991 37.67941 83.49624 8.534359 9.827909 100 47.53085 32.97729 70.5583 21.44335 41.71647 43.70627 68.63385 38.56783 73.1321 86.87122 11.56418 45.17224 51.35252 46.41127 28.39996 16.18609 41.88142 50.80825 40.48495 66.04723 30.64866 37.28015 50.52915 36.44746 71.8271 53.42566 83.41353 49.45438 51.76402 98.0127 84.26095 70.61864 56.85182 96.88467 91.69922 25.28355 63.01609 36.85204 43.11684 55.9891 75.79179 11.8275 57.20949 79.44495 37.18204 48.39171 37.23305 82.07581 6.865633 44.02665 57.62325 9.372 22.99504 55.89586 35.86616 43.14985 54.66528 22.27888 67.78777 71.04131 45.89017 23.34848 42.27932 38.82792 36.58471 90.13011 22.71892 74.35174 27.39711 40.09449 62.49663 42.93931 36.93322 77.65511 41.14999 47.51086 82.52994 32.36808 43.35414 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 0.2792439 1.161873 33.03474 1.528892 0.5025298 0.16395 37.75515 22.27482 0.2221258 2.006593 1.087272 6.550502 13.27161 0.4241546 0.0877926 0.5489634 0.3374197 0.2104907 33.05848 0.2390497 12.30563 7.724719 0.750446 17.01376 0.06346453 5.569235 1.3088 1.795515 0.05923356 0.6942251 1.302023 0.4654065 61.25866 100 10.92611 1.098693 3.237801 0.6416528 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 43.36662 45.19382 56.04787 85.87242 26.14168 31.78189 16.50918 47.7424 36.00326 32.52718 64.94189 49.31699 13.54975 1.735841 38.13602 7.262907 20.00323 21.87387 7.252144 48.28098 48.90572 47.0027 17.05024 12.76528 13.0822 27.50907 51.79659 18.48352 16.37421 18.49911 19.64898 23.82686 8.104218 50.64304 13.14459 5.854345 68.19082 78.38464 56.2559 16.04302 47.81028 23.92681 2.497262 8.679699 100 38.80202 13.39319 33.29609 4.586457 37.52021 17.47744 17.2118 34.47586 84.18018 3.125207 17.71886 6.621521 47.85392 8.350081 21.27976 14.193 22.38443 15.93456 22.22321 2.913667 13.60458 39.93023 22.73304 19.55878 14.48768 3.631635 26.61647 12.24345 16.21812 48.2392 8.121666 48.45265 33.48512 8.714437 48.85897 25.69341 4.425501 14.46724 30.51901 14.58003 23.38604 3.878912 23.31328 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 1.059989 1.691593 2.606225 2.216705 90.79494 0.4544762 64.09572 3.148155 4.994011 3.424926 4.006504 5.5904 1.678518 0.5805987 3.06401 0.5312951 2.012966 1.96862 0.8558432 3.481763 1.126063 2.287197 49.38545 1.245777 0.8022661 4.078763 1.013665 2.564754 1.573807 2.229895 1.565023 0.7287895 0.8616406 1.881378 0.8634633 1.057322 3.857053 5.057087 1.674659 3.133202 2.282016 1.939245 0.9650793 1.00147 6.115964 4.292222 1.847513 2.541886 0.6898142 3.529004 1.176869 1.820706 2.536402 6.469819 0.9248589 0.5349844 0.4966297 1.449576 0.4654041 1.850751 71.77734 100 1.016158 0.5254716 0.9666313 1.78555 1.02695 1.032548 1.274686 1.370316 0.6685215 0.8053668 0.7772357 2.313373 4.886267 0.5010806 0.5531279 0.4078171 1.529333 3.029404 0.8488083 0.7960671 2.257992 0.8974172 1.994082 2.150311 0.7354871 2.851472 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 6.533552 2.695295 4.888077 5.353302 87.37575 0.3393343 76.26498 7.951789 10.98682 9.954109 3.651897 9.091227 3.883052 6.816201 2.786661 5.344906 4.324499 8.067549 4.271626 3.380539 43.82869 5.976525 3.471905 10.78884 6.1672 2.600781 3.517588 2.558246 7.957981 1.565859 4.05797 4.111466 3.152124 5.630006 9.093562 8.921881 3.791686 6.395615 7.785 3.820222 0.2181246 0.4024636 7.621012 9.031283 5.481955 11.16562 11.58309 2.740978 3.746003 5.984468 11.42781 4.395605 2.558246 4.522613 2.786661 4.522613 62.81821 100 5.615903 0.7802365 2.753599 5.932976 3.106441 4.202832 3.471905 2.969392 4.842713 3.380539 2.878026 4.522613 8.780238 2.5137 3.289173 4.47693 7.160531 5.871237 2.432567 0.9058779 2.22953 4.64837 5.298152 7.126542 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 80.86999 25.41523 100 95.43668 1.179517 6.347952 0.8695527 7.407271 24.17508 17.57479 0.8811614 3.111567 4.762894 0.3714334 2.287404 1.693116 5.969771 26.34147 0.7703755 0.6409339 4.849545 7.341983 0.8207268 16.19052 6.644017 21.55236 20.73199 14.02198 8.584748 2.273158 13.22042 38.06098 0.5682852 63.36002 2.272638 0.8326949 1.059548 1.049374 53.29511 2.030042 5.586589 16.1044 0.9466264 16.58252 1.107025 2.448654 2.290827 42.96677 0.481816 17.40216 2.583644 7.04577 4.124885 0.8871948 0.5309961 17.47747 1.390304 31.09662 2.385831 4.568577 1.031094 1.218541 6.921155 4.616895 0.6553137 3.250799 40.70809 21.15099 12.34681 10.38765 0.4457456 23.53891 2.747197 1.450557 38.72575 1.5402 8.38319 5.194216 1.987928 9.47315 20.68367 1.809043 7.332223 30.86936 7.48895 3.248614 0.5282721 1.719583 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 27.32273 51.37495 80.50079 64.3403 9.671519 87.81667 0.1371348 6.421627 93.25597 100 98.78951 98.88717 0.01483417 0.0202962 77.33924 41.56799 8.677099 60.23264 15.20569 45.06995 77.40703 86.93877 69.53447 90.87968 85.20998 4.738687 55.1358 30.15839 97.34597 62.11318 79.54909 48.55468 62.01693 47.67903 22.94967 77.92251 56.71899 32.6025 93.56285 83.18857 95.90414 77.84206 50.88469 82.35074 69.92424 31.23703 35.56086 98.47478 71.70873 28.48775 93.43587 14.16398 97.00785 76.41738 53.02144 73.73637 95.99451 19.76007 93.78165 25.45756 93.38763 24.89714 39.9458 6.315452 13.1489 44.28687 78.84439 18.64161 56.3187 77.54877 93.29012 56.28665 31.133 53.49681 41.08458 24.12833 32.08842 81.22621 17.9806 85.01501 93.4334 32.65685 87.88228 79.602 23.45542 39.23691 78.82908 31.10435 61.24615 55.91649 30.24103 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 3.867377 4.065839 7.563144 6.320333 83.55561 6.289499 0.04327712 39.33553 15.30105 13.83277 7.574636 8.649096 0.03254171 16.91708 4.275765 1.277966 7.421692 2.546491 4.520215 4.347015 3.209625 3.29164 7.475327 12.84153 47.24727 5.399017 4.648148 8.393305 1.332362 3.989365 5.149018 4.566181 6.979007 3.003139 1.474604 3.230663 4.874421 3.456766 5.079303 7.858382 4.186595 6.90743 7.685631 8.809333 4.982245 6.836052 10.31971 9.113692 4.525497 9.702265 2.719337 10.09148 7.110542 9.539886 0.02616756 8.517148 10.04172 1.638856 5.408369 3.897187 3.839938 0.02482563 4.476022 5.759636 39.70432 100 6.087277 7.155161 2.624182 9.028687 1.486405 5.791069 9.20463 4.596703 1.372417 4.042044 4.673428 4.22305 17.16259 2.668416 14.38914 4.188075 6.457102 9.654802 5.459211 1.735121 7.382617 4.095295 5.19578 7.768001 1.311484 5.238323 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 4.80172 98.58545 4.425927 36.48534 5.202244 4.883514 4.598377 9.510782 7.624745 12.80459 6.882227 11.95962 3.071806 13.46196 5.401935 50.04298 3.776561 4.324063 14.84115 5.830659 5.830659 7.40021 3.653029 7.614493 2.66438 4.581232 9.054229 12.64035 9.510782 5.740902 6.378994 5.259367 13.13151 3.144721 9.210955 6.688109 6.153839 12.17326 5.169857 9.842554 2.801159 7.576943 40.01869 100 3.400884 12.69415 5.744915 7.409563 9.493127 6.136091 6.931427 6.905634 5.230444 5.237637 2.434692 8.957829 5.511728 3.525748 18.35587 7.079286 6.345129 7.561032 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 13.218 33.80738 32.88625 9.843676 16.00671 38.31249 17.6997 7.320036 100 39.87532 16.73686 5.832175 14.08777 6.895308 1.855309 8.335032 4.219775 70.94785 4.653787 14.40534 5.33601 17.98538 4.925503 61.61079 3.845549 3.373288 54.9645 6.525422 2.125172 6.139385 20.10217 38.40383 13.69789 15.93999 20.40816 99.26909 14.6589 36.48286 89.47595 16.04842 2.158905 9.971363 16.30669 3.74435 11.30466 27.72353 33.12424 19.31243 23.22176 12.87095 49.84893 39.69333 16.7024 12.13744 10.14339 53.62579 21.66097 5.604858 22.7164 68.71832 6.341782 16.20823 8.101613 6.54511 13.17595 2.091439 11.50098 14.70708 42.30688 16.41891 35.02963 5.637213 4.457102 2.22637 6.20204 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 54.68579 67.24419 20.66193 47.56765 100 17.2702 4.292328 23.21811 88.75386 13.84746 4.087932 42.13075 3.542874 24.63311 38.83606 34.6147 34.52422 21.44847 65.93241 39.15211 15.04178 26.7 32.9385 18.66295 49.43035 18.04088 26.1527 20.05571 41.23124 95.59486 85.9268 77.24186 32.75561 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 6.207455 32.83433 13.67771 10.36497 3.57351 65.32029 2.447508 90.94352 39.45287 49.12969 56.64023 1.507927 22.03458 8.803594 2.704239 17.0987 6.554108 7.149327 38.41035 32.17651 31.20148 35.43621 38.91692 1.903558 13.08512 6.960806 41.08856 31.96584 1.440505 56.60245 7.852325 25.96038 21.04493 4.66001 22.11733 9.190171 5.523495 31.20325 40.36573 68.05739 43.32152 14.03085 29.35207 69.02488 6.031509 9.879947 59.98788 19.0055 10.65736 50.80922 4.357615 28.27439 26.58229 11.68901 30.19361 45.01989 3.772013 41.47755 6.237299 40.98067 2.770911 11.82483 11.45854 2.736733 3.693567 19.3406 61.89831 5.079556 19.02013 32.35371 48.90467 21.28087 11.31309 20.75677 4.1889 8.602314 8.485366 67.87891 7.249757 100 70.62811 14.96954 84.38393 51.5783 3.537042 9.721702 28.39215 5.916136 18.40359 18.78884 11.56163 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 26.68472 47.94413 28.16922 38.0048 24.55441 43.19955 78.68454 34.19193 60.40462 29.09798 60.38229 34.72384 40.56532 26.14296 28.79074 29.87532 39.48309 23.0631 67.73314 25.30177 17.23346 36.18958 17.28931 74.70892 32.27747 47.45202 16.76519 42.06076 37.34692 60.05648 43.5941 66.88919 66.57983 72.76637 23.80207 42.86171 29.68071 100 40.80999 50.96129 78.7669 26.13149 28.48951 22.81219 13.40509 56.82917 55.48161 41.15958 42.31599 31.52109 44.97976 68.14211 49.82001 34.01804 11.56476 15.6944 70.299 53.7121 39.02626 57.75665 42.76784 49.19909 67.17516 21.50753 59.75965 52.27064 55.64513 30.12646 26.54082 53.98876 55.09073 30.28294 55.90835 66.92953 37.78527 46.7747 40.94826 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 28.05052 20.44507 84.52124 77.63558 11.54539 30.74889 26.77502 26.8453 90.57004 6.097561 44.20626 23.00487 5.375864 34.87366 3.928905 24.33434 34.29112 9.379535 47.90459 30.34406 21.1362 45.36306 20.41179 32.09524 39.20641 24.99099 26.191 13.07494 42.81356 27.4319 5.602351 49.84983 14.49665 13.56882 67.29858 100 24.66286 27.20913 22.23489 56.11862 22.88943 36.64308 80.89616 54.10114 6.657026 22.34756 7.610446 27.16462 10.59935 29.67708 16.35733 76.39066 9.633723 29.5249 12.36902 40.19261 6.26586 15.48187 28.23095 11.20334 13.17308 14.2128 27.422 49.37016 46.97796 23.27929 6.766448 41.56381 13.81533 25.15625 44.50675 5.998566 29.69509 17.86043 7.324464 29.44038 43.25725 11.68413 21.26251 25.05731 20.1331 29.02932 5.528895 25.7547 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 15.43001 17.97459 19.68596 29.31207 79.42557 1.673386 79.60899 36.1693 35.77285 49.50378 1.544664 1.827852 44.15694 20.37803 4.217513 43.00039 13.96845 27.31462 46.44611 12.02591 44.10126 57.01043 61.50041 24.98508 21.79659 31.12774 17.59103 3.34007 57.21272 24.56413 31.79567 39.70827 11.03516 9.5863 21.19924 18.47093 12.99533 57.43328 79.69741 25.50489 16.95917 40.45997 77.34301 8.066691 21.09521 74.56455 45.26257 22.25137 44.10122 6.639186 32.04404 23.93324 21.46467 2.11104 40.35225 73.76603 5.638197 47.12343 12.11394 23.35152 2.600184 15.64807 21.56366 38.35516 47.73932 7.99798 25.40795 24.22846 68.14931 46.3931 34.20425 8.720169 7.079029 27.48403 16.60345 64.82543 16.63956 100 81.02524 21.6762 95.34057 62.61825 4.398409 19.20075 13.37385 18.48728 36.174 12.74691 32.21353 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 0.7765111 0.6071398 2.782368 0.9982786 99.66376 5.179494 61.02566 1.112348 0.7627004 0.3365854 2.283973 0.448343 1.639838 1.188627 0.7332557 4.300385 7.957857 5.193597 1.595352 58.94388 0.9313412 2.736851 2.872806 0.6675772 0.4273583 0.7294134 1.747228 0.6408898 2.043604 1.74383 0.2131962 0.8954219 1.277328 1.020338 1.432575 1.165034 0.5206651 6.399616 0.925456 0.4006526 2.257938 2.672757 0.4792632 0.7987194 0.4696215 1.13946 0.6448535 0.7071291 56.24204 100 0.5475209 5.996636 0.8881158 0.5387324 2.645164 2.005403 0.5074551 0.7477871 0.3021851 0.9647814 0.415134 0.8009604 6.134916 6.205399 0.4415844 2.135155 0.4837099 0.8251752 0.6686471 1.533897 0.5495314 3.321322 0.433173 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 26.08322 25.29548 29.34034 34.36675 18.60446 19.21468 70.1958 56.5897 20.96919 32.58268 13.54017 13.21583 20.22494 4.397345 42.05072 33.84474 39.08436 13.57882 33.02546 27.779 28.3927 34.6674 64.68132 28.73347 25.96949 44.19273 19.57983 27.21082 14.96707 34.49983 34.78834 15.29502 35.25874 22.14238 26.82936 38.11829 15.52333 32.33023 35.44607 19.87984 23.91725 28.43787 24.47019 6.486009 74.48972 18.56912 69.94119 22.21076 41.66435 22.35366 22.55114 24.35095 24.96293 7.607594 47.81404 7.426345 23.5774 23.79631 11.93441 25.03571 11.44277 20.01454 27.00249 28.87895 22.40001 27.39595 17.06498 13.18199 12.26338 100 4.508584 20.3182 11.9922 7.123578 22.67418 28.0779 19.98712 41.91832 22.71218 37.14008 16.72194 27.73766 14.60703 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 55.40547 37.23797 100 82.75283 2.225829 7.895975 48.65203 28.16317 22.75425 26.03235 34.08033 40.50566 6.354476 32.98804 11.45986 34.4311 9.786766 24.3005 24.85523 53.16447 63.8619 1.762115 21.50375 24.42519 24.71907 44.79882 9.316689 30.68152 37.732 16.17974 18.57403 22.39137 71.87996 19.39305 14.41681 28.14812 35.77746 66.91357 19.15043 85.81026 11.23107 17.35595 11.97816 27.30704 35.34341 22.71598 23.88824 15.94928 28.30757 26.33381 23.59274 51.71754 31.35202 16.49141 8.847281 12.54042 55.26399 12.25856 40.50275 8.188117 5.358942 16.78977 4.665046 19.51754 29.60159 45.01398 9.663353 17.77943 12.17671 13.62871 41.90271 30.59694 12.10442 44.59245 11.86174 18.96429 10.34607 16.12789 54.14962 23.68833 16.2176 25.24014 19.14907 27.97001 66.56836 10.60149 18.07326 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 7.46988 5.62249 15.82329 10.76305 36.74327 81.53831 56.18922 23.9797 12.53012 14.21687 7.068273 19.39376 10.04016 11.24498 12.36948 14.13655 10.04016 46.54673 25.4739 4.176707 7.550201 7.630522 6.26506 5.060241 5.783133 9.236948 7.309237 4.899599 15.90361 17.51004 10.44177 6.90763 9.718876 24.70326 4.417671 17.3494 13.65462 6.586345 43.27437 12.61044 73.92353 5.060241 7.309237 12.93173 26.97531 6.26506 6.345382 11.16466 8.594378 5.381526 14.37751 11.08434 7.309237 7.630522 5.220883 7.46988 4.337349 5.140562 5.301205 100 9.638555 25.38153 19.27711 5.220883 7.228916 8.835341 12.20884 8.273092 8.11245 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 12.28359 26.96251 21.60482 46.95539 14.31209 38.59686 24.60274 60.61843 27.0766 28.16508 24.34863 61.5531 9.60937 44.27578 29.50674 10.4134 16.95369 18.49047 25.8391 27.90629 18.50875 13.8007 78.43484 18.94186 11.43673 29.73896 10.42257 68.561 25.66412 6.227106 52.49588 11.98245 21.62386 29.21547 60.39676 24.92492 28.51705 45.21109 45.60695 60.91292 77.06368 23.36014 34.8481 41.07385 100 23.78329 48.44397 62.52343 72.96925 19.39971 30.00447 14.20956 18.40368 12.66353 55.96063 35.3983 33.40077 37.19386 39.21926 36.35339 44.67454 7.744637 27.03654 39.1114 14.41083 14.40571 55.80836 37.50319 60.17732 36.17458 42.07399 37.18826 22.47204 82.5361 13.00429 30.07685 59.94179 39.97315 25.27092 18.52999 21.73151 58.04257 34.88246 44.08067 49.84167 65.29012 22.89029 44.09277 39.30939 25.26032 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 32.6421 51.09448 40.9024 24.67649 31.26052 28.67618 34.57013 43.49192 42.7391 64.30817 29.61374 51.97584 24.1234 25.66975 26.97441 42.14101 29.51851 34.42217 30.11117 28.14875 43.0739 20.08305 25.29085 62.1386 38.44188 23.70272 34.22987 23.69676 61.1118 33.45876 27.0839 37.46633 15.66855 41.01818 36.05953 50.09748 31.7566 45.14185 56.5573 100 55.86784 66.79773 30.40095 37.39081 25.19849 78.19253 16.75323 25.28846 34.95429 76.0689 35.83129 23.20076 32.83995 22.2592 11.62269 62.5017 12.36252 60.27106 47.62518 55.12561 48.62324 24.54741 27.08735 8.551463 71.52139 55.3795 17.11968 6.914513 11.50273 47.77131 55.65746 35.60359 34.4481 72.62873 50.63658 53.44364 40.28033 49.90421 30.15971 45.89273 59.26347 54.05644 42.34629 30.68061 55.22655 62.27146 22.614 18.02717 59.09398 52.80846 44.4299 49.94333 42.66219 40.31181 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 3.264781 2.820738 5.811175 4.165592 45.95358 3.698472 32.17805 21.01419 100 74.66328 19.61507 64.03591 2.783569 1.285197 28.5963 1.36593 3.835809 1.865692 5.380737 22.72289 4.363871 6.608099 23.38362 0.766147 1.70685 51.27547 1.857861 0.7549319 1.801496 4.302724 0.8757811 2.368142 8.793142 5.34839 3.221907 5.578136 48.31919 52.24198 3.229103 11.41459 8.540779 0.9146725 1.990456 0.3985278 55.21278 34.8061 2.599361 24.94147 6.708945 88.81327 2.551753 1.067969 10.07027 63.55566 4.073348 0.8384122 0.520106 2.759153 1.172739 8.126999 33.17649 47.5253 0.6443282 2.21082 4.282729 2.202341 2.67467 0.7699504 0.9640455 0.8043113 3.186569 3.100579 3.312702 9.75003 98.65836 0.7106685 5.077389 2.826373 2.26144 16.37404 5.514289 3.80378 2.509911 2.182283 2.350999 4.600147 3.221017 16.71677 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 3.943866 12.36911 1.873714 0.9810102 7.907764 80.31882 6.218835 39.07846 17.72589 29.97088 25.74233 3.175318 6.843683 2.606601 2.413941 6.259653 4.610172 30.02588 25.70624 52.01316 14.68795 7.698975 6.752063 11.19771 10.75527 25.89918 18.64903 38.44262 4.099604 34.63111 3.542162 6.972881 17.29528 1.461212 6.514403 12.8561 19.93999 14.83538 9.83207 9.068774 7.385104 33.65877 0.9636857 1.947842 19.01171 3.095167 12.29947 20.61996 2.180923 25.28432 11.2885 1.535124 5.27264 21.53757 4.111452 25.27234 0.6952298 11.58562 2.376414 2.184767 3.102639 15.31875 6.201475 41.81163 6.584152 2.73464 21.1475 26.73192 3.752537 7.362711 11.72865 0.6259367 6.852062 11.80766 29.85987 8.664707 48.9814 100 5.808051 44.08352 51.57724 0.5939046 1.636991 14.21704 6.728273 2.251144 17.0236 10.03129 3481b26e-85c6-4d1a-add4-4e7981b65ba7 NA A148006 101 True False False 1 13.5422 4.975636 53.75129 69.78417 1.619667 4.620699 9.88227 4.933798 7.13513 30.65074 22.73732 6.834362 22.95563 5.463045 27.34872 8.520025 2.675344 3.189304 10.0406 8.996964 25.97584 14.43567 10.86646 2.284888 4.638114 17.76378 6.440454 18.89342 33.38319 1.301518 39.17116 21.10719 3.766846 2.62636 7.214993 5.149533 21.89043 15.81437 7.953653 14.67245 23.6781 6.716905 18.53075 5.861504 5.428437 10.52002 5.671961 10.12858 24.92134 22.50072 5.473641 10.46141 4.8398 13.6964 5.6012 12.13028 100 8.833389 1.851048 11.09015 7.238008 5.3675 6.563375 21.43845 20.29846 1.301518 26.21895 40.53624 13.34648 7.789083 5.261497 3.33469 1.113521 8.470678 6.318443 8.985767 8.047069 22.18134 2.96457 34.56856 24.14044 1.937816 13.42872 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 43.11654 50.89315 53.05562 50.14024 60.80969 71.039 64.00013 50.55904 83.8482 60.02343 58.48069 81.90246 58.74303 54.89748 58.61512 38.36464 30.88103 38.5187 42.34309 45.17682 61.7923 65.17507 61.11692 52.14969 64.8512 43.82786 37.88744 32.04299 64.66926 57.25563 54.64046 64.72066 48.72396 52.20573 41.8343 40.00252 56.56537 44.67572 46.0044 62.50949 60.07896 71.62554 60.08373 45.38184 57.69093 100 38.2223 55.49812 73.75197 49.92484 46.71216 67.89386 33.72569 65.0827 56.66005 52.24051 62.05125 52.95289 69.32658 40.97231 63.21607 43.93058 59.56826 60.06016 41.57541 33.68414 46.82784 60.38923 37.65818 65.20653 37.6963 55.55412 53.77356 70.74416 44.27845 36.69225 49.43268 49.66318 39.15735 37.85324 80.33828 47.37397 96.55515 62.82242 43.35108 72.30331 64.98544 41.71952 36.17791 63.71369 35.49903 46.18326 46.97811 38.50737 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 12.48442 18.56457 29.37238 23.19687 51.86611 87.9735 42.97305 46.95794 78.79206 35.99485 22.94224 2.622083 26.79317 12.21351 19.38433 54.16348 14.69097 41.99158 47.39517 39.33952 43.90475 16.19599 43.07498 21.80283 50.24937 27.04085 25.47686 46.1823 12.59074 14.41518 18.90079 10.6424 10.20481 49.95031 74.53229 32.23106 22.67955 49.00513 74.79144 8.679485 34.3136 68.58289 35.71354 22.54569 48.29946 7.05269 35.18598 26.99071 22.48045 39.84695 61.67149 4.784878 42.66035 11.45052 20.25817 20.5682 17.9094 42.46707 49.22303 7.183884 33.26608 27.88087 64.23556 46.13975 29.55959 4.147517 12.8197 13.54354 16.95114 67.58986 16.30819 100 60.60145 26.96015 82.58628 63.29818 6.593194 18.83594 23.7537 15.61568 32.34671 5.713584 18.76167 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 1.854593 1.865779 6.771136 1.668158 4.036019 60.41186 3.821961 83.6187 24.20924 18.01221 88.48966 26.86647 5.334591 0.9172763 9.788195 3.8823 5.318862 4.208982 4.492025 56.91012 9.292467 26.56265 2.619016 6.796308 5.714409 34.03105 2.592953 4.462677 6.847229 9.44358 8.368504 0.5080007 7.288141 1.531395 3.131526 0.5602536 29.24023 49.14702 4.499275 8.719609 13.66388 2.697932 1.306922 2.74765 73.15212 8.233826 8.257751 62.33028 0.6741887 30.60329 14.91955 6.588259 0.3806189 5.836951 47.37501 4.090801 4.112251 2.264015 2.556789 7.16379 3.577681 4.894422 3.697429 5.944343 44.32154 3.029791 19.11879 3.893855 1.385609 6.637895 2.976578 1.393301 1.016261 5.15546 4.371999 100 5.620968 98.26351 56.47751 9.203038 85.4408 4.858669 0.7801604 5.92973 4.298069 5.305698 15.51477 5.100436 4.997181 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 44.3732 27.92267 71.53619 89.03849 3.110333 35.13266 2.530331 54.60865 73.44221 48.93377 32.17511 97.80901 58.66749 16.43187 73.12196 27.46533 79.26894 36.61275 15.05519 22.51114 47.27378 39.79431 1.951948 46.19903 50.18497 71.48894 18.22662 25.69885 61.08301 30.60285 55.51314 49.88396 12.06967 81.89106 59.62534 17.68845 21.43043 32.95573 29.5092 68.14435 53.03175 35.23166 38.84043 45.52868 35.16159 77.42692 35.66169 73.01716 27.98115 59.49514 37.98461 72.84176 45.87164 26.63585 29.51475 28.54019 31.47704 26.75571 49.37197 100 1.774608 3.261625 33.51529 29.19489 31.30993 45.32308 30.95358 33.63585 58.56843 46.58386 9.236288 33.88132 48.53546 49.15779 96.96591 24.99671 53.48137 30.17161 43.03424 55.72651 38.96886 22.68769 73.4921 20.39592 76.62058 92.75259 12.72873 41.21661 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 24.05387 17.49616 35.56081 29.75337 12.04764 74.64617 1.350569 16.70935 87.9152 40.87406 28.54777 45.89209 1.146582 0.5896094 81.81756 30.23195 7.918419 67.85741 21.37856 21.57969 12.81024 17.05871 28.48242 36.9335 79.61372 7.360004 22.76567 22.85727 29.01003 23.56856 0.5860183 17.8484 20.30537 46.02018 30.59074 18.34953 15.10583 28.43621 32.20996 11.40716 34.91722 51.17416 23.36282 48.05304 32.70032 24.91496 14.11479 15.02318 39.14772 92.7608 29.63102 29.37865 8.929042 35.67118 34.14819 26.72966 0.6426601 33.80784 50.11788 10.1954 12.41156 16.65927 20.65765 0.9646193 27.44051 35.52031 11.1836 10.14949 30.54798 75.60903 13.11001 39.02731 23.03062 17.49358 27.78872 19.43328 10.65848 18.42349 52.03112 47.06857 53.40468 22.63394 85.13969 100 45.09229 90.94827 16.56928 8.533151 19.36431 16.12161 16.73049 55.06098 8.087512 60.74846 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 16.56272 12.64309 27.05304 23.32695 69.70576 5.07779 54.7432 2.842658 8.223025 6.245322 2.708544 2.751636 6.702782 3.770912 1.866687 2.724005 9.701879 7.673441 4.105999 1.859551 4.422998 2.777419 45.55424 14.04727 4.502275 10.50217 14.62384 6.114748 7.734823 4.727116 8.978479 22.36335 3.304668 30.03503 6.096989 5.441889 4.40074 5.130222 13.1164 4.559349 3.583088 9.724796 6.755114 8.643863 2.427754 6.804869 6.085111 6.177957 1.681402 5.723065 2.178363 10.60222 4.579921 2.847359 7.388206 6.43842 2.931478 14.82825 7.916291 6.928044 52.95118 100 7.482735 5.262672 8.845695 7.518536 15.07127 7.276174 11.67655 13.05073 5.025798 17.31344 4.750813 3.357446 7.294085 4.719241 2.192454 1.635657 6.884126 3.906156 6.671713 5.128858 12.00967 15.25291 9.323251 9.297045 3.899825 2.765452 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 7.111628 54.30199 43.96561 41.30487 40.28834 17.72438 74.64896 76.16383 8.828227 8.092542 60.27016 13.93965 43.40545 7.47947 9.19607 74.35766 9.19607 12.10838 10.2996 57.49609 50.90627 6.621171 49.47882 12.47622 100 60.44082 9.809141 17.43107 7.234241 29.32417 69.76752 73.55221 10.54483 20.09639 8.828227 8.092542 59.54625 34.96885 52.41304 70.36117 12.46828 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 7.782101 3.923973 47.29517 13.3636 6.115979 39.18192 6.774431 4.624933 7.326961 3.996171 20.57819 6.555441 4.537094 28.90787 5.189504 11.46255 7.6524 12.09013 9.03125 8.262546 5.449795 11.40319 9.039989 12.39485 11.02676 8.018271 12.6085 5.825345 8.299442 12.23931 5.371395 100 9.163726 14.63358 3.678725 13.55429 4.531463 7.133593 7.141269 9.524607 7.381603 4.729538 13.18627 5.766844 41.32053 9.639528 7.782101 4.351156 6.262863 5.092906 3.533328 3.801349 6.697113 3.906706 11.26258 82.97813 42.9309 5.749131 23.28767 5.088902 7.907332 9.208488 4.966279 4.230534 10.27658 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 4.966684 11.02273 79.75992 9.545455 36.29619 4.060679 8.410784 7.270402 5.316652 10 8.295455 7.045455 7.272727 7.272727 6.931818 4.000724 8.068182 0.9761649 6.590909 11.13636 33.90398 3.770099 6.25 4.453975 10.45455 3.716799 7.5 6.855978 7.5 1.418177 5.164513 4.0314 7.954545 3.745274 5.087126 1.820886 7.5 6.682906 7.5 7.272727 6.590909 5.804202 7.613636 3.237364 3.650686 6.704545 7.055989 7.272727 40.60367 100 7.386364 9.659091 4.191329 4.808104 8.863636 7.727273 8.522727 9.808066 3.57994 0.4423574 7.5 4.714736 8.181818 8.636364 11.93182 8.295455 8.181818 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 5.897757 10.92908 11.52425 51.51927 22.43367 22.33342 41.272 64.78436 15.27705 9.595791 8.429435 64.87389 2.177343 18.97682 55.08307 22.7172 6.361537 8.895869 27.56318 19.39551 3.10416 17.35471 4.775707 100 7.960017 10.7581 6.161435 4.330726 52.27435 8.364554 14.05007 63.36514 10.60459 6.597788 34.76859 9.77578 8.610259 14.71113 13.36722 21.59653 50.92488 20.40339 28.31546 33.4815 45.70497 79.86244 21.15617 45.21239 85.21161 22.03232 3.390499 26.31041 30.39569 10.87712 6.054705 17.24784 2.05112 20.30061 12.61379 9.660087 40.41616 34.39821 41.86988 21.33107 10.07289 4.228463 45.1299 24.52636 27.69535 32.51229 33.1004 87.76746 37.79383 11.16989 13.95244 2.871568 9.095362 87.1549 7.248826 26.63194 14.36794 21.31156 4.730056 17.69681 6.153494 13.38916 24.84398 59.09277 55.7137 62.549 7.487919 11.95284 8.209201 17.99647 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 75.21754 7.709471 79.56705 6.5143 3.564609 5.601528 5.079803 3.24634 5.629345 62.8673 3.24634 4.473906 5.387567 5.120489 66.59438 100 4.710376 15.16969 6.9236 5.90376 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 3.779985 0.1936954 0.571885 48.51515 14.9899 66.51767 69.99065 93.97066 26.763 0.4196798 0.2775479 0.0445702 0.04749283 83.65181 2.712214 13.25009 10.31673 16.53707 2.490304 0.2647339 0.03945558 84.77009 1.862404 88.37354 0.2474234 6.29031 0.3490976 2.812502 5.177713 13.89925 19.89179 8.070485 0.1908579 8.002351 91.09679 0.2481815 0.3395441 31.89449 0.4613606 55.19072 57.65945 9.675379 0.3369811 6.435068 36.891 66.72257 2.728809 0.2030813 0.06137535 10.75756 0.8058735 40.59945 0.2203341 0.3037087 3.442192 81.10299 1.189484 0.3428206 1.644331 0.04383954 100 79.75609 61.60954 65.71139 97.64647 0.03945558 0.2106406 5.317255 0.05406876 0.3321466 1.30874 0.05772206 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 38.28043 17.34105 59.62113 44.8641 1.668806 45.05487 84.64725 47.0428 34.09468 35.93872 21.03145 21.41005 2.849808 36.8869 10.27856 24.28553 13.20315 3.568678 22.65909 57.74242 70.58137 37.96365 35.40834 41.60045 27.27487 11.92533 32.88483 47.78992 34.55716 16.61623 2.926829 30.01461 12.55597 2.130937 33.24766 34.97082 22.75961 21.91217 42.95863 28.7618 4.949092 17.56238 43.42143 33.32266 13.94605 51.50729 4.544288 41.34343 48.25355 31.87957 21.8717 17.76023 4.538103 21.8602 7.559661 23.48369 19.61676 17.5147 37.81493 45.98289 4.338896 43.75381 23.73687 15.873 25.56364 13.86648 2.233633 20.70978 8.131813 15.44741 77.56525 7.479293 82.02951 100 18.14007 92.31351 22.03824 2.901155 34.05498 25.38236 21.78929 30.08442 1.69448 17.56968 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 5.08087 21.02141 11.47434 41.25363 11.55778 24.95621 28.74116 65.10372 12.38229 13.80883 8.766045 53.12941 20.36102 43.83739 18.50846 7.155111 7.370651 30.1326 19.90903 3.820236 12.25524 3.923684 100 7.674367 9.199124 7.049769 3.337885 52.88289 9.44278 14.34999 53.74722 11.2654 7.237013 33.3158 10.50761 7.063883 15.60509 10.67726 24.55529 60.22091 17.27129 23.6132 32.6491 37.35162 63.37662 16.87851 35.31437 72.38936 17.78209 3.313978 27.16996 26.10682 11.44942 5.555093 13.58904 30.76164 10.34067 7.733437 35.13158 35.00106 34.53247 23.83961 13.91421 4.113077 36.59906 18.57714 24.56797 38.84352 39.44697 75.98177 32.36707 11.46962 11.07245 4.05695 13.20248 75.06241 5.469579 33.63704 11.69881 20.93955 5.295005 15.8698 7.742563 12.271 20.30334 50.35897 64.74331 53.84833 6.066936 11.60532 7.861279 21.47842 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 25.46902 94.26708 13.20381 12.80488 16.40276 18.25146 100 1.842762 2.3277 8.177419 46.51481 8.292958 1.981242 14.41512 3.09952 22.88937 2.380034 9.209079 4.926219 3.088142 3.507982 4.813844 16.73605 32.84538 60.0149 4.78076 12.04264 25.2676 6.606716 2.947725 20.60395 4.200776 5.873416 2.182396 9.193341 4.680945 11.15715 12.88207 2.23133 9.927648 26.04549 44.78983 2.533172 4.447928 2.641519 5.45949 4.980525 5.573074 32.34755 5.035383 14.7931 17.75968 7.146492 18.84323 3.627998 2.024273 5.881137 5.51701 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 1.319469 2.213111 6.25894 1.765381 19.68415 2.458958 0.007498522 16.55525 17.74193 100 64.61555 43.10028 51.43171 2.519255 0.967782 21.27481 1.205644 3.112378 1.742486 1.375079 19.93556 9.14184 4.131059 10.38234 0.6055178 1.888298 82.68989 1.519376 0.009373153 0.4384689 2.45153 3.86717 0.7973791 1.473151 1.572903 3.521336 2.060389 1.660336 44.76263 54.47449 2.890921 18.21874 5.672874 0.9114109 2.035801 0.2322658 64.62868 31.13071 2.359154 29.36449 1.52964 83.45205 4.972228 1.593941 5.652439 64.43836 3.019242 0.7223111 0.8398041 2.775324 1.486788 3.515862 13.08117 21.7378 0.5434396 2.059052 1.703966 3.137195 3.169233 0.4922981 0.6557019 0.5044162 0.7010756 4.073051 0.8735452 13.78248 94.54739 1.139356 6.245572 3.069177 1.950691 14.53222 2.196638 2.147618 2.756776 1.595716 1.606913 3.281228 0.4658828 14.18627 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 55.74635 42.50607 72.89351 77.241 23.07905 74.12273 85.68944 17.69142 16.06848 79.35658 88.80085 42.27154 8.472056 62.88158 19.37864 14.63296 26.61722 39.60972 57.9414 60.48846 74.96674 19.65369 6.777645 14.59486 37.28012 32.85841 10.01621 35.31348 15.06936 32.23303 38.42109 57.8421 37.07331 57.75231 73.79872 100 48.0976 38.10083 69.22864 35.63525 11.95828 11.45456 98.03876 81.01191 31.8746 19.74167 17.31356 13.3761 36.89945 12.7578 60.94002 87.38179 11.33952 22.88863 20.0191 48.86751 26.73453 54.39503 10.26658 57.04985 23.64253 41.09922 37.11419 27.30111 13.90755 7.233833 20.85491 33.97023 44.1131 35.7588 25.07969 18.70181 98.72447 90.54741 30.17805 93.25984 27.72413 14.37087 11.75705 34.31634 10.54218 77.872 22.16136 54.88712 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 49.51508 5.233906 100 74.18292 1.593631 17.98142 0.8403569 1.287484 21.49952 21.46868 10.56482 15.69144 1.421209 1.16467 58.52873 91.74847 18.51746 55.37846 30.94173 56.31632 9.60253 1.39002 7.948453 28.43253 71.60836 1.379038 39.79453 53.65565 24.72068 7.381877 1.279701 8.08967 60.98263 36.65194 43.33096 27.39089 1.634149 60.48978 45.54618 1.393336 8.701719 6.776761 7.605855 47.91824 61.4708 7.09109 47.28301 25.11076 10.2548 51.19102 61.6356 17.83292 29.62389 42.16716 68.73173 56.31269 1.066162 69.77896 14.16511 44.3228 11.30485 36.31878 5.897151 2.395603 30.35138 80.83658 1.832703 1.968835 29.49227 17.61248 43.89254 54.07857 12.06629 5.868991 33.89884 20.46891 1.440226 28.38372 79.22198 28.55641 31.20848 31.15683 25.6079 20.88101 46.1389 30.99412 14.55724 31.09857 48.60214 15.18886 44.47779 98.25637 1.181373 31.47621 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 6.789818 5.096508 14.61981 49.70013 22.27615 14.905 39.92765 39.30596 22.1299 6.055257 10.20989 68.55022 6.780662 51.74496 22.79508 3.222561 8.963513 16.93217 13.63993 3.981067 13.57485 5.811488 100 9.772861 9.870081 9.612134 3.228724 33.29746 10.7486 5.957595 51.60009 8.55619 8.934351 43.28439 3.805469 9.928754 7.962524 7.040041 15.03942 32.03382 32.52405 23.93028 28.26034 33.51396 82.37144 20.54878 41.95502 84.24863 27.27578 1.920768 23.44829 17.67192 9.442279 4.218934 24.28674 9.030186 19.21052 5.203035 36.64819 30.52495 36.85072 16.71754 5.973334 44.43303 24.30837 27.00316 15.50884 15.73175 68.77393 29.05664 10.32617 25.64744 2.70108 4.390385 86.56556 4.681518 12.03233 20.07518 13.07094 7.017439 14.1967 19.48368 27.73277 44.81187 32.96885 50.14608 10.35721 14.30833 4.71743 13.25314 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 61.91834 40.7961 58.28337 53.04542 15.09461 7.91859 13.09625 7.468096 19.77436 11.09272 7.07601 17.84796 20.10002 13.96024 11.95066 8.804466 30.99415 20.17659 3.621134 3.20698 7.495522 5.716039 12.83578 38.51239 18.79749 24.99358 46.66245 13.48121 24.14436 11.22098 18.75558 84.77655 3.772019 100 17.64835 5.30785 5.787015 7.782159 30.46426 14.81377 8.849301 14.52248 16.46305 20.33784 7.305837 20.69687 14.40618 11.34671 8.350018 15.76729 7.836707 22.89919 9.410545 6.487065 22.07376 15.45463 9.993367 34.86765 16.26815 15.9456 15.19509 12.71954 19.17299 7.55853 18.25525 20.32554 46.03925 11.19771 23.86017 43.76075 6.734587 33.8966 13.78721 12.9425 14.36849 12.60105 6.071695 3.145686 15.82256 22.44139 16.72168 11.08913 29.65689 53.81927 29.85003 21.76212 5.525136 12.16956 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 37.64762 34.15737 38.43396 64.80747 63.06684 76.43758 66.99461 62.00774 43.2591 71.12384 30.91278 13.70572 63.63542 20.21603 34.02281 57.2673 43.28792 55.08508 62.75454 62.73686 34.33542 32.35169 42.14429 27.94759 53.61123 24.0394 39.72758 57.81032 21.45891 37.15969 40.68146 39.24408 43.88795 61.61167 79.30802 30.22534 24.32293 66.2164 81.40415 15.93115 22.96786 69.22381 69.18531 30.21892 60.68314 36.82117 58.75683 29.1489 20.06886 53.70391 64.18796 21.09471 49.76999 14.38099 31.83668 20.28475 48.42464 12.44635 8.136848 32.206 31.45663 25.35675 29.20016 20.87151 68.17953 60.06926 46.83231 27.04901 20.11392 44.05557 26.01375 100 20.21949 87.59176 55.19881 22.28927 82.99632 74.5795 15.23856 20.42471 13.0534 32.28863 66.92574 25.85363 44.4263 059740af-f327-47fe-8fd3-89f91529983b NA A221004 101 True False False 1 100 11.88209 57.73632 8.348816 3.637977 5.935743 2.262644 3.637977 6.867069 3.416149 15.96549 3.50488 2.795031 6.175739 2.795031 2.972493 6.97928 5.570754 2.7063 2.839397 5.013818 7.199249 2.928128 5.918036 2.972493 59.67833 36.53132 5.061313 3.10559 7.74321 2.440106 2.750665 12.98566 12.7141 9.645327 3.149956 2.795031 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 19.42364 16.65194 26.81761 31.58904 4.826052 29.65117 4.329047 35.50105 64.80806 51.68634 30.11005 38.65501 19.02771 4.4691 25.4638 7.744494 32.34514 42.00978 22.0524 25.68514 40.4337 36.18367 37.33297 26.8009 46.35077 16.28658 36.53978 31.45867 22.41102 56.34958 12.84988 18.25143 23.65565 19.62401 17.03203 31.48919 45.69992 22.38704 17.17313 35.47202 59.93133 9.042854 28.95361 39.48475 35.34498 13.921 62.10074 10.70574 52.55754 18.51523 25.31386 30.4378 37.67471 11.67169 35.7626 9.590685 23.88398 11.45088 28.2151 3.878043 6.918415 44.27809 15.86258 10.19966 17.09929 17.90629 47.64317 58.31907 40.81544 10.87646 11.84935 20.44651 14.1208 100 8.784861 43.44387 24.86359 12.50188 40.31307 47.23434 9.640229 22.36617 8.907824 28.61394 37.95063 10.46634 19.14479 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 7.189294 24.78686 11.92549 19.87577 6.151289 14.44398 27.26294 55.6183 13.58431 14.93851 9.798768 33.69033 26.59229 15.11399 7.97608 8.506988 33.34854 11.43318 7.55767 7.260491 5.935937 100 7.505555 5.218782 9.990778 5.401785 43.97715 7.998668 88.75616 11.19582 9.429618 42.26372 5.793582 6.734076 19.9973 11.81656 21.9904 80.48033 17.82981 20.40114 38.69762 25.80944 46.77876 9.316455 19.26308 38.76566 17.40432 4.135858 16.95093 15.9799 9.694611 6.709339 14.2077 25.2246 10.20178 9.465529 26.56495 16.93929 17.87676 13.4091 5.976099 13.30917 7.508491 20.99619 41.22188 42.76487 43.80886 28.63977 11.81903 9.392484 8.097887 10.53978 51.96989 8.332484 44.90056 15.88713 16.68983 6.000642 21.43456 9.89456 15.37297 14.19367 46.31597 82.31014 55.11385 5.862214 11.16814 7.327913 31.22571 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 39.92061 8.088005 100 53.52377 2.088677 7.85143 2.418468 8.722618 45.14702 15.71317 11.794 21.08306 34.50839 13.79436 23.59969 31.24696 13.9454 2.381825 23.6934 19.46768 3.700989 18.19498 2.01539 27.60334 15.92615 38.89396 11.18708 6.328039 5.606449 18.65079 19.57727 17.32554 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 68.09528 4.199086 49.3956 19.1942 2.345005 19.39951 44.55915 20.76846 57.64382 5.126565 6.351478 80.69836 2.311289 39.79412 5.006478 10.46858 13.63726 36.53844 12.92702 7.104016 32.90665 41.34399 5.338663 34.84787 62.00964 16.04466 8.844102 5.371213 4.881492 3.469831 100 44.67034 6.511586 2.055895 17.95111 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 30.0973 22.04258 100 38.11852 5.932026 4.907349 41.43187 38.41602 37.83859 68.37617 47.3144 31.89467 11.77046 22.42686 6.059039 26.14052 11.32638 31.76612 31.52207 29.0224 28.13401 74.2272 31.86145 54.49434 26.25569 7.184022 37.35643 59.67453 29.20875 11.02554 18.32743 30.77263 5.579031 18.4277 50.06892 57.68576 30.87247 50.79207 39.12685 16.8649 37.33298 39.84946 29.43923 43.80878 13.73352 41.34289 9.815016 50.03692 45.01416 40.80703 40.32526 49.1392 19.81497 14.89268 9.851066 32.21958 4.18143 12.22596 51.26664 4.834854 16.93834 33.25161 40.95576 19.6773 35.49577 23.55047 15.87189 30.55257 8.002112 29.26647 71.65221 9.094842 14.65297 8.500183 11.569 48.25723 34.87028 26.35167 54.09068 39.70704 19.53002 22.49448 8.873556 26.80427 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 32.32177 26.17294 36.66085 53.76268 55.13757 3.434751 95.07724 67.85033 57.71779 47.04533 82.55364 30.65283 7.956056 63.48716 19.30006 43.67163 37.60511 24.26779 51.59856 46.66177 59.06597 49.86702 35.01715 50.93893 17.58 35.4217 35.59637 38.27933 59.777 19.05253 23.2509 39.85828 24.82981 20.1308 57.59991 76.59634 29.40676 31.41164 57.79782 54.44442 12.11658 27.23079 66.02078 71.50602 34.23713 68.10149 22.36934 63.92711 27.25212 27.35591 55.0144 66.71042 17.82549 34.43087 11.85018 24.0353 19.71607 37.95222 43.66821 39.95628 21.62235 35.01123 23.37225 46.38925 55.88821 49.11134 14.74421 13.18525 31.92478 30.11327 100 16.87383 87.03979 66.02209 23.6362 95.60925 53.02922 17.35571 30.25339 10.51141 41.40593 50.3514 14.28968 46.39775 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 1.164116 1.719351 2.39613 1.787975 59.13541 2.638771 38.31031 5.196538 6.396757 5.445936 1.872028 1.062968 0.8929981 0.7141425 1.026432 0.5747994 2.037014 3.663352 3.471473 1.05124 2.809837 3.593462 32.66978 2.233874 1.727939 6.723291 2.185636 3.268354 2.662157 1.977499 2.342978 1.016503 1.287975 1.682079 0.479423 2.212708 1.287576 1.9151 3.121876 0.7534572 2.970608 3.768519 2.405653 2.190722 2.132417 0.8207695 0.6597725 5.521149 1.044736 5.412879 2.123523 2.103356 2.09031 1.432406 1.583764 2.964262 0.4484879 2.960037 0.7092758 0.7240523 38.88269 100 1.315461 2.612755 1.403385 1.161361 2.645789 4.055796 2.629212 1.684712 1.108599 1.920163 0.4332716 0.6278242 10.05903 0.5365908 6.439093 3.404286 0.8109553 5.202491 3.26862 1.694238 2.070153 2.592357 2.018889 1.097377 1.381883 0.4923257 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 32.94965 1.593217 54.41048 4.427946 2.510242 4.889764 4.041593 1.616878 1.182891 0.8069249 2.34656 2.529288 1.818292 100 1.430051 2.186033 4.114578 1.151205 1.223661 1.290597 1.387111 3.148754 4.147852 1.42545 2.262812 2.869263 1.215856 3.20734 3.289443 1.146367 3.349711 1.173709 19.70847 35.3424 1.544244 1.034221 1.816231 6.417781 4.583065 3.407264 4.325958 1.387111 1.252064 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 49.35599 23.51202 71.24303 84.79832 53.31382 40.8763 34.26675 23.33942 25.41681 93.34172 67.56093 36.75901 69.38319 17.21225 65.61991 50.68862 27.80866 13.3995 42.31442 34.74461 35.91227 100 40.02795 28.89847 16.86955 35.69383 56.09832 20.86482 80.93455 37.12834 21.00592 59.57542 58.433 34.00422 23.4014 22.36705 29.69273 70.67996 56.7823 39.79496 84.39333 88.71101 25.12717 76.13458 30.66066 22.25503 49.79014 28.22039 39.477 74.32194 47.12713 32.02685 52.52337 47.99082 42.67456 26.28136 29.73811 76.7055 23.81096 53.43636 54.89811 19.26999 72.5246 36.52437 26.14639 37.44744 92.50603 73.42615 21.30177 43.12429 61.28363 50.93055 21.48239 23.27168 21.50037 31.08276 24.97948 52.06927 66.25525 70.50703 23.4683 67.08947 82.73128 17.08075 46.0035 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 15.9202 7.415147 0.1118444 6.787683 0.08748228 0.1007707 0.08345037 0.1085223 100 13.43162 0.1018781 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 15.789 16.41793 45.16918 22.01276 18.29108 64.37339 11.76652 12.92125 12.96965 7.822651 57.02471 13.21357 32.04847 3.770321 5.806375 9.678203 9.429795 38.45198 9.73218 14.15829 31.2382 19.54666 5.684266 37.95665 9.857959 20.42834 19.53497 27.97052 22.58058 14.37687 21.62177 21.01321 19.45696 26.5793 20.15487 7.914518 10.51215 13.98977 23.62833 16.48296 13.61622 15.24259 9.365746 31.47949 70.72178 10.26165 12.28299 22.90626 3.414777 8.174415 38.64824 22.63145 16.01744 12.78938 8.692467 21.6043 20.00456 16.29531 23.94674 20.24469 4.551069 17.53499 25.35072 67.91496 10.23481 19.67028 25.85839 16.5892 24.71556 16.47169 6.482996 27.62794 20.57985 14.23024 15.59083 11.85867 100 60.52874 24.38295 14.72198 14.39027 7.247836 14.92304 30.51156 10.43947 21.78481 10.68855 5.899828 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 2.781014 3.080029 6.782652 6.952087 59.41384 1.550529 51.07476 1.240423 3.79186 2.206407 2.34782 1.67822 42.82845 2.662362 3.125632 3.034425 2.506163 2.065076 5.00591 6.205413 1.422838 2.733769 1.112733 2.414213 2.869839 4.84765 2.249627 1.550529 2.054232 2.706077 1.222182 2.572054 1.605254 4.052173 2.211091 2.101394 1.130974 4.400898 2.712733 1.67822 46.35773 100 2.352504 1.988325 2.306405 2.382002 4.493993 3.114046 2.553813 2.783398 4.122426 3.734999 2.875924 1.550529 2.655955 1.838863 1.276906 2.261948 4.290871 2.694573 2.527934 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 29.67977 59.82767 30.81207 35.81342 28.12972 45.50989 25.99404 69.884 43.42113 65.02837 33.7621 67.11591 13.0871 19.27963 31.85889 37.2356 26.72096 26.7937 29.21325 27.02947 46.70267 16.74992 31.6992 70.58875 33.26464 18.22266 37.84528 21.69946 80.00791 41.11385 16.18817 47.87267 15.59316 45.79408 39.87214 57.47073 33.13462 46.49463 69.76688 83.2934 66.97782 81.08662 28.06939 43.37513 28.91014 100 19.51757 37.76548 52.79016 84.6257 32.71566 24.4807 23.17164 21.16539 14.24754 59.27159 14.24507 59.48788 52.19228 48.50961 45.38223 31.29183 42.02076 11.48027 72.1188 50.83838 32.72872 11.04863 14.61399 71.19986 50.10701 48.77158 44.91102 64.10999 47.68639 49.15287 45.76722 66.86639 25.52014 54.44384 61.20371 56.36691 34.96416 26.97799 55.12944 61.89036 31.5329 28.33139 55.82004 71.03402 44.48343 50.55531 51.88032 42.67744 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 18.32161 5.652948 14.10415 24.55644 81.43939 39.78319 56.62879 48.26423 6.209165 4.234471 24.07834 96.95834 21.23178 44.58126 76.17975 19.11912 4.737391 7.496646 48.51237 21.26341 8.90904 11.33453 57.95454 9.490705 5.268969 4.199835 5.35598 5.175412 5.661896 4.573535 8.252758 9.747223 28.74707 18.18657 6.976303 33.78983 29.21834 37.69111 4.398706 55.74186 16.47075 8.577228 76.59491 8.875454 33.7795 73.23344 31.16884 4.659668 61.8643 6.170376 7.698928 4.400951 10.78685 28.83818 55.6437 6.053101 4.739037 4.739863 29.80684 18.53795 52.46212 100 4.236973 29.91872 74.68327 46.03975 6.090097 7.320394 10.06121 7.751441 26.48325 8.730371 9.772141 45.18907 7.011082 22.40302 59.72902 30.93308 27.31004 60.69323 5.665734 45.81903 5.441999 5.535597 5.588286 13.91709 28.11931 50.56188 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 72.58957 56.16792 89.72165 85.95383 39.28022 35.24839 23.83687 37.08942 78.65189 71.68565 59.98849 60.65315 17.82958 18.60087 90.63662 58.63886 42.95848 66.92124 32.0624 53.20498 38.70845 75.27917 52.26275 51.47132 62.89664 24.61996 80.13471 52.63339 48.94479 49.84246 23.95593 30.81364 53.58683 55.58431 77.33697 38.70416 58.0639 62.39605 40.65356 76.08933 78.46423 86.83562 55.41497 59.01713 75.16293 60.72659 59.90227 65.12583 62.20521 82.6557 44.18646 61.99151 42.98831 79.48351 47.30202 66.06532 20.66477 73.68417 74.90268 50.17418 43.65697 42.02094 67.66792 19.74393 40.14153 45.37272 25.06192 31.10754 64.60253 26.68235 42.42736 69.01187 40.77625 50.13514 69.33739 63.31931 48.56868 52.77617 42.95548 52.30729 100 37.72333 45.50357 25.2963 40.49723 87.13278 67.11401 54.91125 70.83956 46.73172 46.11882 70.09333 41.5011 60.94466 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 45.44045 46.0288 78.42181 97.84225 59.37449 66.29841 54.2866 47.39682 72.45152 55.99193 51.19773 69.22198 46.91339 45.235 99.90055 45.3877 47.05062 52.01177 45.81339 65.70766 53.55963 83.97664 45.66013 60.40307 72.1954 50.13939 45.22833 44.3054 51.89262 46.06737 48.44685 52.82154 70.22739 44.99603 74.12076 44.15886 48.74422 52.14864 49.00897 76.00627 56.01222 65.94439 55.2289 46.58248 78.15229 81.31154 94.62183 98.44445 84.97768 76.1275 45.11809 80.19939 45.16748 64.02474 72.27275 75.38654 56.70501 53.22184 70.01985 44.64544 45.97569 70.81612 73.18756 63.27329 67.98044 48.9347 62.62034 88.30938 77.19582 52.13556 47.78479 100 41.60283 64.04929 64.83049 46.35357 43.41131 56.66558 47.31444 45.20288 72.13947 47.05349 69.56789 50.76535 57.26612 63.94898 68.69368 68.67368 64.28053 45.42057 42.02053 69.75519 42.48392 45.59071 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 38.96322 55.52092 62.09912 54.40077 63.95952 65.53782 79.73022 48.05826 84.13329 65.4236 60.70015 81.14796 62.24956 62.23635 63.35706 38.90601 35.3962 46.8255 46.41505 46.08218 69.52657 70.83476 60.23783 54.01969 67.05582 46.28801 34.24191 31.10855 75.675 56.00228 62.61514 68.06607 52.17321 54.90984 41.12776 42.55196 61.457 47.05437 46.46164 67.57807 62.59283 76.70714 65.49445 47.40595 64.47168 99.26505 46.50196 54.52168 80.93701 56.50554 53.48566 68.75534 38.18694 66.79713 60.57891 54.6652 66.60793 60.18658 73.38123 46.1412 60.64529 46.89079 66.54931 68.80177 44.63748 36.72471 45.17021 66.62366 39.29277 70.10085 48.0061 56.3463 51.5531 77.05862 41.92158 35.36488 58.13339 53.40595 41.86752 36.78787 88.38815 49.96084 100 69.9333 55.43286 78.71619 64.10109 46.3725 41.11934 65.70236 40.46967 54.34604 51.79493 39.5611 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 50.71965 43.2523 66.35496 81.67431 15.85075 62.14055 10.27483 11.37582 88.3468 63.58781 56.2677 54.1032 3.463572 6.295023 97.71909 37.33201 15.15996 76.17551 18.35155 57.0176 50.3349 74.28539 66.39767 66.83521 64.76624 8.318073 45.3918 44.95305 48.39211 43.80166 6.380826 58.30819 52.34929 45.43112 57.65628 32.58638 55.24544 60.57991 35.98475 61.69825 67.27213 97.82772 51.49779 38.22065 72.09015 81.06114 19.92512 31.99601 94.92578 83.79241 28.4844 73.45276 36.86915 62.28161 38.5732 39.0836 6.316235 59.02802 71.08906 29.45254 51.42257 18.1149 59.64359 3.684879 25.84993 53.18103 11.73079 16.37475 49.07842 42.64137 34.61578 41.22192 39.30121 64.3363 60.21505 46.97708 45.32373 25.43773 40.82643 36.0806 100 17.65886 92.15691 61.89005 25.92004 90.06361 64.47408 28.48697 38.39233 22.77875 48.5035 65.95837 41.92198 48.05298 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 0.2761982 0.2492524 1.660281 0.9223828 46.62991 0.3706017 32.604 0.9908761 0.4774987 0.798331 1.038842 0.2951729 0.2247495 0.3444755 1.971339 0.4941857 0.7862067 0.5115441 0.6610385 0.6658164 40.11317 0.2346468 0.6848037 0.3874017 1.01872 0.3788766 0.3327359 0.1462226 0.8105855 0.2945875 0.5857887 0.4460705 0.6773683 0.6054444 0.3762676 0.6524669 0.6381428 0.4070112 0.580758 0.3226566 0.6733432 0.2194665 0.8848678 0.3264721 0.1462226 13.21013 0.299632 0.8301545 0.2798767 0.3860765 1.003157 24.18262 100 0.3544988 0.1895478 2.92729 0.4754944 0.18684 13.48392 0.2275107 0.1841321 0.18684 0.1678852 1.067075 0.8205042 0.6187611 0.657311 1.118314 0.323672 0.2139182 0.4532332 0.2375904 0.2827855 0.5880032 0.1814243 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 0.3182254 0.1759508 0.6907994 0.5396892 88.83819 1.527987 57.92125 2.565134 1.730777 1.839916 1.888416 3.190115 0.39685 0.1507042 2.22725 0.4054533 0.788401 0.1191615 0.3759202 1.281281 0.436665 0.4439846 66.96851 0.1947639 0.5186955 1.788758 0.1939084 0.09813297 0.8441706 0.3315782 0.2072809 0.3614604 0.2836397 0.5007699 0.3623031 0.2712354 1.601561 1.939326 0.2401015 1.953943 0.4308543 0.1101492 0.529136 0.1411913 2.397722 2.556229 0.792565 1.490158 0.3152992 1.3895 0.5898712 0.7627721 0.37293 2.037718 0.3802218 0.09462822 0.2387122 0.3200167 0.5944676 0.4059998 51.45619 100 0.2378485 1.717775 0.4719489 1.022051 0.2304579 0.1326798 0.2378026 0.1958054 0.2029276 0.351736 0.3676201 1.646373 2.030385 0.5157902 1.852986 2.137397 1.155047 1.831098 0.2019123 0.2710379 0.9011723 0.1812456 0.4706123 0.6893892 0.1872537 1.61874 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 45.9292 32.08147 0.7684814 1.802189 38.99972 0.8619974 0.952484 1.231972 0.9565846 26.87007 100 0.5736551 0.714363 1.275219 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 67.0462 1.516634 100 1.247554 37.90586 1.223092 20.72959 21.86418 0.2583063 1.277675 0.9420583 0.3545381 1.443249 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 0.4678819 0.4532605 1.217418 0.8724047 45.06543 0.8431621 24.31609 1.284979 0.8741227 1.227507 1.220413 0.5799785 0.5897261 0.4191442 0.5780512 1.169705 1.078961 0.9601325 1.452383 1.223316 33.69335 0.6618706 0.3021737 0.8839993 0.8382883 1.096326 0.5302196 0.8918998 4.658135 1.496702 0.6189687 1.242913 0.9211424 1.108992 1.19759 0.4727556 1.084503 1.017941 0.7359392 0.6092212 1.282338 0.4581343 0.8081023 0.8690757 0.3606589 0.8931894 0.9113949 0.6140949 0.9646315 3.304584 0.4093966 0.7151651 0.3362901 0.9137076 0.3557852 0.3997841 24.28366 100 0.6673175 0.887026 0.4093966 0.8431621 1.423141 0.9942122 0.6450038 0.6872015 1.081977 0.3704065 1.342383 0.2924262 1.900811 1.061931 0.443513 1.36418 1.099583 0.5653573 0.4581343 0.8529096 0.4630081 0.6628326 1.155083 0.4479739 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 48.63508 72.17166 99.47858 95.54817 64.47862 23.29012 61.06917 34.49829 36.95639 24.87391 35.17115 23.94075 19.30301 2.282961 16.66266 5.574761 12.97472 19.68222 20.88541 16.56682 30.82662 22.87223 63.24034 19.52727 9.871042 32.57654 95.90829 14.98746 15.53739 20.36752 19.23981 45.66728 8.522257 72.91597 16.37148 28.39923 26.18198 38.05806 96.96204 16.1945 31.94787 28.72482 6.529644 17.9965 34.29522 23.51465 9.882018 29.28378 2.663153 35.0781 24.86617 14.12113 1.985262 24.20494 28.33375 4.425774 15.38976 12.39149 100 8.136783 20.50733 22.59177 80.14462 15.0317 17.51184 3.628672 14.30096 84.3295 29.05118 22.30992 13.22046 7.391088 36.7676 21.01889 10.85422 54.56683 6.14217 43.27636 19.68021 11.95194 36.81666 24.01743 5.396551 13.58328 89.95055 11.06529 31.60507 7.26234 10.53437 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 6.530843 17.52367 15.09754 10.48813 4.153519 45.90205 4.258615 63.4806 69.5772 48.9809 44.55497 11.96934 18.35991 0.9130989 8.87323 7.313343 6.502854 42.08695 22.3395 19.73056 40.35323 31.88556 1.723187 13.81612 6.086582 61.08823 22.51402 31.58481 7.857092 29.0567 11.62797 3.031921 12.35418 7.524093 6.867494 20.87822 32.52594 50.93385 30.57553 7.575013 34.65693 43.86398 3.249097 8.750695 50.8299 13.49398 10.74552 55.07155 1.730854 56.29051 34.24312 6.34596 43.35766 39.50447 1.864463 28.3672 4.655782 27.3675 8.295856 16.0027 1.634742 4.210527 12.00464 41.19882 1.606795 12.11312 21.95778 49.53506 13.48009 8.757031 10.27277 6.992371 7.672231 5.014824 100 5.8279 74.61707 48.04462 13.14045 67.5546 52.45829 3.388023 6.698338 24.1304 6.179797 16.35201 8.73446 9.07803 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 26.31191 26.55435 37.76221 43.94208 13.51903 13.65165 3.606661 76.27289 65.39493 56.8783 39.18291 55.16489 16.90242 4.422248 41.8423 8.930287 28.27872 18.80754 32.6636 48.5808 21.08352 33.11194 3.477699 25.32842 23.46648 46.56623 26.9276 14.39544 22.75812 20.75421 26.61361 15.03835 32.31641 35.13207 12.81253 27.23885 56.26491 89.39447 32.30962 25.67525 40.69285 25.5491 8.552685 17.20888 58.24407 53.21701 16.22965 57.0878 12.93651 56.85067 14.20587 18.52882 36.63365 65.8877 10.59404 17.04496 6.9082 37.6916 9.230727 23.75244 12.91343 7.99117 18.99082 7.047841 15.30396 22.16372 25.44954 24.09562 25.02769 20.37801 16.18911 13.05112 14.50521 20.94898 100 8.703995 26.18791 14.9039 11.18359 74.62636 43.26655 11.30491 21.37281 7.941378 25.74652 29.58912 14.52983 27.93432 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 9.043163 8.227667 20.97581 10.16013 4.806643 58.13318 9.585538 93.59559 10.13134 13.243 21.52902 15.44539 7.532573 0.9761747 15.31723 9.475883 4.204747 11.99127 13.91691 14.00746 20.99239 39.07177 19.39785 7.2077 6.448153 15.61264 18.17416 16.73175 4.759795 22.50775 8.844573 5.154531 14.55729 9.66307 3.872418 4.303527 11.53422 17.75136 19.84866 8.925026 30.9793 16.1402 1.43569 3.531974 18.43356 16.4225 17.54021 13.27829 1.845472 18.11958 24.49349 4.53161 14.51368 16.62651 1.2409 12.76535 3.068733 14.834 8.078376 3.896318 2.226449 28.32365 10.43869 54.76381 2.183521 20.08095 22.53268 8.854368 7.252947 3.482639 4.570828 3.976993 7.27368 6.351235 24.13996 9.65632 100 90.91701 17.78162 85.07989 17.80109 3.66123 15.6003 6.016715 7.971579 6.352157 7.849333 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 20.7269 36.68639 17.97344 33.34755 14.77127 29.65859 20.26986 31.25444 22.70694 40.08266 19.82016 24.44242 12.03678 11.99642 30.18963 24.52604 20.11109 19.83289 17.34067 25.41076 26.54761 23.88491 14.45901 33.18574 16.97255 9.665744 24.01039 10.32901 40.65399 23.10414 12.45371 17.61955 14.52909 24.98747 21.04202 36.08586 21.8185 30.05994 43.365 100 45.11736 44.30431 15.07845 20.28029 23.26808 55.8277 17.89303 33.84722 35.3575 49.22924 22.45829 22.33128 13.07 16.62797 9.840596 35.85081 11.99151 36.69576 29.94001 40.53242 26.51768 28.88761 36.4479 8.084933 59.08813 37.72613 18.74502 7.228381 12.67176 33.2329 37.20424 39.72827 20.50199 51.08714 33.56828 36.86909 32.40221 34.15527 16.97422 32.03307 33.62119 37.93063 15.2245 11.32263 41.30782 37.73189 25.19545 22.29779 35.46131 35.04452 27.49146 32.69612 35.3658 25.59322 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 19.20257 34.21907 22.47062 46.67378 19.53278 40.76361 27.20961 79.45061 29.6225 41.58751 23.27339 53.57948 8.19664 20.49016 43.71067 32.42895 15.94535 24.11878 25.57659 31.98988 33.13249 23.52036 17.76102 79.82952 18.96478 14.81478 33.49184 11.69866 69.03551 26.98279 14.84039 49.8347 16.24649 30.73088 35.8653 79.0917 20.93391 37.83749 49.20588 59.77721 62.68595 73.84395 24.44304 38.92194 42.24601 100 23.9489 48.24365 64.83647 73.11559 22.4708 30.92657 19.3745 17.78268 10.27481 54.09077 10.30303 48.17007 36.75116 44.15812 40.64687 37.12634 43.94473 15.67363 47.39801 32.47167 44.67259 16.22313 15.98476 57.7219 50.06532 65.47608 39.86055 47.76394 39.73516 15.36697 30.17867 82.35651 20.99117 45.2258 56.00664 51.8453 22.01429 18.0081 38.60135 58.1582 32.06633 47.58263 56.79261 66.19662 29.81047 43.67518 43.671 30.61853 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 2.882328 2.989843 6.889121 3.918208 46.97975 2.566878 30.41224 18.52665 98.0936 71.96591 23.0142 59.63899 2.427867 1.341898 23.7288 1.35793 3.661064 1.68417 5.623278 20.76499 5.085929 6.641963 20.88606 1.096659 1.841501 59.4117 1.965583 0.6991095 1.84726 4.408755 1.017936 2.179081 5.788453 5.042308 2.86541 5.054175 46.56754 51.35991 3.687504 12.52865 8.198792 1.181049 2.214388 0.5489202 50.55558 31.40863 2.131989 23.53337 4.038815 86.16831 3.28179 1.498508 9.231655 57.96244 4.310365 1.006721 0.6806878 3.041985 1.031484 7.407359 30.45492 49.27008 0.7798219 2.180127 4.606701 2.138817 2.821204 1.065277 0.8862456 0.8991097 2.848273 3.276807 2.775016 10.95652 100 0.7654265 5.760973 2.846259 1.449462 14.43832 4.041838 3.672269 1.727102 1.187153 2.233167 4.039504 2.592494 15.61103 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 25.42192 94.7031 45.05064 50.28202 5.623065 63.56223 5.691156 56.51509 67.29459 66.60443 55.36362 60.87762 39.93187 1.55426 39.50048 20.98778 25.92828 88.46851 93.25442 66.97988 61.80174 52.7839 3.750338 82.03526 25.99188 67.00848 90.84531 96.37518 34.32765 84.9308 73.92718 11.77624 100 30.3783 25.53962 94.22138 65.5713 53.26213 65.71809 37.15319 53.56594 88.85121 4.267165 62.67257 57.96287 63.53831 31.53503 57.31466 2.771276 85.22913 68.63921 31.87131 67.71769 54.80177 2.946608 96.21207 15.21773 88.6336 28.83951 32.42731 2.424003 5.225118 64.82363 67.19296 2.844767 41.28194 90.39554 88.46851 74.98889 57.11875 80.27343 18.71383 33.17442 22.81197 54.34697 18.33061 57.03429 54.09671 36.66239 54.46177 80.02844 3.662806 32.58167 91.2743 26.276 41.76535 79.18332 39.24356 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 39.34605 62.30655 47.5723 35.72787 42.71036 49.82516 91.27263 58.82132 71.77608 45.72332 76.26128 32.07294 46.94683 36.36031 40.99255 42.4174 31.84221 48.98856 21.85301 42.59497 74.10241 41.58726 29.10007 47.46019 29.68022 88.39835 49.78934 46.2079 17.37895 49.26963 43.6695 69.48323 40.51508 49.40428 84.01903 98.66279 80.90022 96.3851 37.42903 55.115 27.7629 100 18.83752 39.27561 51.53217 90.65189 46.5014 30.55391 30.92804 24.0517 14.32469 68.97475 62.01062 60.16149 66.19135 48.00663 33.02627 42.18753 89.91266 57.01641 39.55254 12.0191 15.70041 82.98072 63.10286 54.01609 46.88138 64.58794 53.5295 56.59234 55.3061 71.79306 32.45261 68.40875 73.98103 72.32078 50.4372 41.81297 63.70528 81.54566 26.69849 29.75687 64.40648 76.24528 53.49456 66.67673 61.49608 48.92027 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 98.17775 23.33179 86.05221 43.63792 16.14371 10.24884 34.45555 10.76614 9.992291 9.830333 16.83896 36.10618 10.37526 14.0866 60.40749 9.396967 21.74606 12.13346 7.788802 9.576265 10.09944 27.69779 25.27941 15.28305 10.90268 10.56637 8.523015 25.99048 29.86147 35.39485 8.463202 17.61668 8.699696 16.61192 8.898765 63.94088 100 21.84298 18.6163 9.528741 10.55163 8.963262 9.658811 20.05772 8.881874 9.764228 27.85741 20.25353 23.31223 8.844911 35.80462 9.901019 8.818692 14.69666 10.62306 27.69578 7.942325 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 5.755051 3.571091 10.52592 9.540582 100 7.842318 49.6233 11.4853 22.7965 17.82681 7.411527 13.81975 7.118179 1.805783 10.0123 3.640739 11.13806 2.029818 2.435737 4.002831 4.760483 6.974727 42.87723 5.379069 9.117455 23.85901 2.675362 1.782429 12.58584 6.877136 5.07094 4.686524 2.345075 5.571733 7.517092 1.384048 4.638661 5.684769 3.134572 8.796904 7.033577 2.207312 4.749671 3.276724 6.564027 11.8845 4.903824 16.20703 3.297197 21.17391 6.492905 12.75692 6.233059 7.438512 3.744507 1.399637 3.885846 2.386607 2.877617 7.942969 39.73137 72.16326 4.05523 9.651351 4.967565 5.391102 3.426409 2.311141 4.833819 4.140733 1.016286 3.973592 7.060784 7.888338 24.93653 3.120736 9.449207 9.73389 4.636858 10.44074 2.496627 3.454672 12.05827 4.098495 10.01359 10.68738 1.394068 8.670669 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 8.759271 14.70461 19.7047 17.57937 25.61433 38.49579 14.18033 60.33093 57.08336 51.08371 59.56496 43.60795 14.8056 2.731827 29.0737 7.491438 17.27335 26.94562 13.18306 29.32986 28.35602 36.25254 12.6716 22.28565 14.99538 54.84381 12.16796 29.19174 18.3829 18.78867 23.70291 6.97881 10.57985 13.02652 9.47615 10.51597 44.81043 69.7615 16.89488 22.8113 30.50374 41.7416 8.287929 17.54138 64.11436 32.22379 10.35662 91.56765 4.454456 48.77305 23.17245 24.12875 25.42412 50.07906 3.993534 27.14355 9.297941 14.61882 11.85525 14.25781 8.490763 18.59494 16.31177 38.91225 5.74478 18.8891 12.81871 32.66719 23.379 15.7025 6.239862 7.759549 12.3044 16.3158 100 8.292557 62.26026 34.36291 13.27322 58.48467 31.0923 5.032763 21.69004 13.69166 16.79554 20.77453 6.320454 17.91391 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 30.6624 11.55477 55.16046 67.21405 60.33101 19.43137 12.5852 11.26698 24.87686 2.757758 34.89246 78.75542 10.3901 78.20124 59.81031 28.55698 57.64227 68.94577 55.35585 69.27446 34.67033 32.43277 18.01688 50.82517 87.43926 22.88677 99.12151 70.88718 25.28146 9.501667 45.00388 42.4987 27.76897 82.73299 79.43772 82.8543 71.3561 100 67.27923 67.61931 52.83335 22.38413 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 27.82845 53.20055 25.09693 41.36523 21.45706 48.9004 84.91019 32.82151 57.60981 31.74116 60.02512 34.9055 40.67733 20.65269 25.64254 25.93594 32.88718 39.84932 19.48344 23.63248 73.8101 23.65517 12.09233 34.05422 18.15448 73.10197 34.78766 46.98332 19.64999 36.80916 36.35825 61.20923 29.12216 43.03881 63.91077 74.89552 64.7815 72.574 21.23101 38.74595 31.47993 100 23.11928 44.81327 54.40863 80.97533 25.70279 29.56529 18.66961 22.54936 15.59127 56.35017 52.98372 39.27679 44.70402 39.43384 34.77474 45.88784 71.93522 47.8442 37.47244 13.4142 17.88796 64.13271 50.65268 53.75906 40.28666 54.84198 40.25335 48.80756 41.76625 74.53313 19.33733 60.58917 54.5619 49.48086 27.75261 18.81308 52.70394 60.66821 31.81754 34.86387 57.58313 73.4559 34.06329 47.40456 45.28314 40.3825 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 24.79573 6.30063 84.14445 23.30311 34.32872 87.70477 100 36.03709 6.190882 50.27753 79.19258 4.864434 54.19007 4.30622 49.79045 31.75676 35.23524 28.35165 47.00866 33.0676 32.26727 82.12922 6.930693 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 48.61395 46.44073 92.21731 93.09852 79.43731 70.44151 67.30014 50.6088 75.38647 57.89129 51.61166 88.96675 42.42747 42.28834 98.45515 54.57723 48.90768 62.19773 47.84314 77.66435 51.2401 90.84453 49.33846 74.95037 70.56639 53.40396 64.97399 46.44891 56.38223 47.95914 43.04093 58.41794 82.32825 45.98948 72.64667 42.25625 55.34673 57.10313 62.31964 70.80362 57.31487 85.74213 59.69518 63.68473 87.43523 87.47073 90.32829 99.27139 92.65833 82.77173 58.84914 88.21659 45.6211 73.28234 78.17593 86.4121 65.81535 55.14565 64.76405 61.63316 56.63303 77.86629 79.83369 58.46835 68.00306 53.5999 66.02161 100 80.5903 48.17147 50.4426 88.19541 55.7802 58.42277 72.39725 46.32557 43.84912 73.64127 50.70145 45.21282 86.0233 61.68098 88.30306 50.61758 58.37934 76.14507 71.83551 77.98637 58.91893 60.90496 47.60976 90.29498 59.56531 45.67055 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 22.73178 20.91765 61.95049 52.04722 56.13779 31.17081 67.868 37.49141 22.34781 20.45531 12.25659 30.62246 68.95376 63.56303 37.48017 34.95954 75.83443 38.03408 57.56052 40.15984 25.14515 31.04528 16.29413 35.28411 42.32954 54.23666 17.58151 36.57999 30.81225 20.48829 56.07818 31.05622 41.31973 37.61106 47.84903 60.73887 26.01623 38.64544 67.58667 39.78423 12.70286 15.16493 24.634 35.50675 26.28008 31.98247 73.86427 58.66406 28.05522 49.18508 43.38898 21.77756 47.05504 7.275824 40.22877 68.53959 53.59366 24.7127 23.19669 43.7348 22.18534 77.37757 24.63897 55.74579 100 72.03273 40.77108 76.85937 41.82203 53.11407 88.5638 55.28312 32.85646 32.75182 55.83714 30.55601 27.887 61.64063 68.71841 42.45419 10.75003 57.89078 41.43071 36.93753 86.15211 10.59756 6.104036 56.27224 60.33115 34.92812 65.1338 62.58681 28.87262 33.92648 Analyte to Metabolite mapping info