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