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 10:31:09 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 44.18683 7.367887 9.454175 7.450561 2.292363 100 23.59128 14.19608 14.72021 88.62986 2.616356 43.46988 20.70064 13.21986 35.74749 20.69215 13.58631 11.40481 11.97411 35.29544 36.87193 26.83461 47.89504 44.6328 8.943656 59.41286 4.59405 35.92545 2.865254 3.194201 46.48751 16.20682 19.0557 5.015268 10.78186 30.72881 4.852841 4.502963 9.674252 18.87172 80.20043 51.80589 11.96447 15.58135 11.2486 97.59101 25.28011 9.388706 9.51272 6.459316 10.77149 15.68801 22.75356 34.16882 27.87288 89.13203 13.33184 9.485789 19.38757 19.67158 22.20348 57.75064 5.616988 13.87647 2.836939 11.96665 11.74798 12.73475 20.28574 8.400393 18.64569 16.99168 7.554418 13.80926 12.06254 13.696 9.886766 8.318525 4.995479 6.056556 4.32552 33.22021 9.950771 40.35537 55.55772 21.44592 11.11303 8.551471 5.087863 3.403254 7.757142 45.0174 32.45394 6.904078 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 27.8822 26.31554 11.52104 34.59965 13.25176 5.825243 16.15174 16.99611 4.598876 46.69826 91.15899 36.42894 83.23631 6.949412 14.95716 12.34319 24.10944 49.83781 14.8606 8.840061 18.74044 28.1522 15.0627 64.12621 31.71548 49.68521 21.93936 6.285131 3.730199 27.96783 16.55595 37.16051 5.56975 27.41536 48.2687 29.71918 23.30575 30.96258 88.16962 9.453245 48.74535 15.56177 50.32982 57.68925 100 13.62941 14.84163 15.02386 29.00766 45.36851 38.21704 68.52834 23.25476 36.55601 16.04497 20.92948 12.15657 45.15664 3.423608 14.41027 2.96372 8.175779 14.13578 8.175779 10.62851 14.28532 7.971385 24.02423 20.06685 12.51916 12.55585 4.80327 10.57741 24.44625 14.06934 9.862034 73.89807 8.380174 8.89116 14.87977 42.70179 23.02566 45.70023 13.80263 44.3703 8.737864 9.708738 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 47.68681 44.93724 25.75466 4.993845 20.59513 45.92761 47.74541 37.32974 52.48759 37.3376 6.360711 6.37751 22.09435 23.23268 20.85562 54.72674 12.03725 6.535981 49.87303 71.19113 20.36308 18.01367 32.69769 23.82104 56.24773 25.47267 31.83641 16.68723 33.33007 24.98347 17.18054 17.46994 85.06107 49.34684 18.11596 75.89914 36.81494 19.63424 30.06035 100 27.82953 49.31451 10.34037 56.0304 19.80512 10.00029 12.18957 31.43803 16.30546 45.3518 47.95332 34.34092 34.56134 21.6045 59.74919 2.476287 19.97964 6.688897 57.79548 20.91999 11.46065 38.60921 34.38586 23.10469 95.73096 7.782067 39.62353 30.70968 37.30414 24.56339 13.36254 28.31971 38.77389 12.38069 58.42018 43.70794 23.96768 44.16333 27.25162 15.17111 38.27294 41.95205 4.560494 8.578662 56.54198 19.64917 54.84183 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 9.927272 5.354551 8.096888 69.00307 95.50789 8.080503 8.761992 46.63442 9.400361 9.817466 12.89831 85.49688 91.01503 35.62704 8.49805 50.13179 6.328105 10.51531 44.58863 57.05199 52.9442 91.96323 88.29347 7.770258 7.009593 87.15341 30.01898 100 12.53334 5.257195 9.413405 8.618531 8.177859 6.425461 9.728092 9.19254 47.03268 89.5424 7.364961 46.39621 72411204-9ca7-4a87-aada-07f48f5a010f NA A146003 101 True False False 1 23.76863 77.09373 24.13793 20.80412 22.16647 55.11824 20.22472 50.69474 30.95086 76.48846 49.95121 30.12774 70.0624 19.95059 6.032787 33.14323 24.1728 62.35209 5.049181 28.28126 26.72065 80.48385 25.91828 23.92508 23.54833 29.87515 4.459016 59.46933 24.59786 27.97885 21.06244 63.66945 65.46967 73.21153 19.67344 26.07216 22.3422 27.77798 20.59925 25.10122 20.92537 27.24138 100 25.00422 10.44487 52.95139 23.7931 65.55363 17.58621 21.05263 3.606557 31.12712 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 5.901473 5.414365 41.95599 9.156646 3.535912 8.504006 25.76112 22.55075 100 8.613486 12.60436 9.788628 7.458563 56.22553 12.01446 7.095777 14.94835 14.78246 9.29819 7.346279 4.696133 22.13115 13.60606 10.86438 3.20442 13.34895 8.263889 4.917127 4.861878 5.433742 6.261756 4.751381 7.658229 27.16423 17.4876 9.469991 5.31078 14.23425 81.00572 15.86951 8.097069 5.19337 5.19337 4.530387 41.04364 16.36131 47.63162 6.40884 25.52248 5.953313 4.449492 4.309392 3.59116 4.751381 5.627112 9.644027 5.835641 17.6815 3.977901 5.326187 27.28337 6.175833 8.187116 8.60807 3.922652 10.50012 6.363912 13.09314 9.630756 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 33.91683 11.3512 5.162332 4.290556 19.50493 8.861957 7.678987 24.60666 19.73364 36.97333 17.49144 51.1745 4.559872 51.10942 23.52559 11.97303 18.62711 8.023064 41.86607 17.47845 9.033028 3.895007 100 7.558992 19.35033 21.94143 49.27275 11.19336 6.791324 13.70723 50.55676 21.68048 10.25642 11.09247 16.35386 7.151408 10.681 47.25126 3.332746 3.446346 12.09605 12.04948 9.337383 17.24664 41.48464 5.374538 25.72491 6.42417 8.093892 24.74116 5.923419 19.65642 77.71555 11.66334 8.5794 37.38374 10.01372 9.348622 7.469226 3.164143 24.2622 33.16023 13.67013 38.83235 6.037637 20.67699 61.92055 19.83352 13.53104 17.65197 31.19997 52.6566 24.09291 17.25593 8.463577 17.76008 13.62956 12.6944 5.816264 7.344706 24.9267 6.418724 18.87876 38.71627 10.88105 7.405056 20.22461 68.59179 23.88877 37.56636 31.40642 16.51339 21.31012 47.09248 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 47.97126 9.455379 0.2266506 10.24075 8.133333 2.732953 48.11936 53.72489 21.75169 0.2007194 6.418891 0.4404951 33.63522 75.36587 0.4489143 0.2587524 16.37071 21.82339 63.3269 1.210247 60.75557 3.013269 0.7829794 31.95301 0.2185149 32.84061 10.56357 81.80544 0.2659667 40.70854 62.208 100 52.38938 4.804232 3.395189 42.5886 58.62008 47.98756 79.02524 8.118376 46.64772 0.3775593 55.28292 4.445544 8.163048 1.699461 9.142147 1.857378 0.1819159 11.89764 2.163726 0.1969587 2.796694 32.76603 37.57062 45.98714 17.238 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 47.44094 14.08378 20.70934 27.28433 26.2916 46.37693 22.44286 59.34278 63.48815 30.21179 29.53544 23.13764 60.65824 15.44025 13.01683 100 18.2592 35.33494 93.96954 24.20826 12.59005 64.93147 33.29798 16.17818 27.18502 13.657 38.03667 22.71765 41.29401 19.14002 35.00475 63.46581 49.15273 18.52523 30.52264 31.85042 20.84856 50.04246 24.40001 66.48961 19.1682 26.61819 39.38077 54.09245 19.67043 17.82584 20.72688 43.40002 23.92381 52.12944 23.3378 72.3009 25.54322 37.83108 38.99116 13.01683 20.07974 41.56345 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 28.04179 18.10896 11.53716 12.85152 32.27485 18.69312 28.65063 31.71952 100 11.53716 17.5248 9.784681 16.7946 11.97528 28.0079 36.0755 14.01984 20.53485 28.83973 25.11888 23.1175 54.93159 35.47475 7.886161 12.85152 45.66967 15.62628 22.4296 23.29638 20.05066 28.57893 20.73768 14.75004 13.1436 28.23726 16.64856 14.45796 8.762402 23.62487 19.75222 15.18816 13.8738 23.80452 8.178241 38.42272 28.02056 25.64248 12.85152 14.604 15.04212 15.91836 19.86144 16.24726 11.09904 16.35648 8.908442 11.53716 55.93949 22.45396 13.8738 23.86682 21.1261 12.70548 10.66092 28.89796 67.34843 30.23521 13.8738 98.66309 32.67105 9.930721 12.55944 25.83865 24.67514 32.15956 21.46788 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 12.8569 18.58579 24.49793 28.48016 17.55525 24.16105 42.0447 36.97153 27.76822 27.07908 12.70034 41.65131 36.10633 19.80822 9.383332 12.8526 23.82459 28.39961 33.17284 29.4062 29.33721 12.71959 25.3297 23.33705 41.30646 12.47117 44.21062 27.31941 24.33553 13.32703 8.577401 12.56359 37.51291 16.71344 39.76551 63.97514 11.94075 15.18186 20.31548 100 13.33165 47.08767 7.325076 23.2433 27.51063 15.52735 5.196813 35.27064 21.42438 16.91398 59.16522 40.82427 25.17291 23.6225 12.73823 18.0048 28.03189 35.44835 71.09303 15.82368 6.257028 8.061974 14.85084 26.29043 27.10958 38.90101 9.109622 20.61675 11.21738 20.33767 7.063251 3.955004 7.846225 11.91134 5.839962 22.93773 23.6466 15.69623 28.17258 13.9398 36.44864 52.69265 16.55471 4.835321 5.798844 69.21889 21.51888 13.5652 0474c672-d911-40e4-8ab7-15fa4d072a9c NA A311002 101 True False False 1 66.45731 21.82752 18.2144 35.62458 8.377741 68.8074 100 36.64754 41.44336 7.18017 79.27911 48.75404 14.70452 41.79857 86.43964 57.62414 36.8453 67.18468 69.5945 96.91375 15.4202 47.10796 36.87189 16.02684 31.70163 20.6966 17.67939 29.67606 13.5166 12.55801 40.84604 84.91709 21.8042 13.96211 17.20851 21.11493 45.2275 25.37069 21.5969 6.604265 17.43562 45.51013 21.36492 5.732443 16.69942 30.40812 47.28218 32.48468 57.94527 80.75269 32.28526 15.18597 57.32867 41.7334 96.45706 51.69006 60.54505 5.58828 9.766528 15.75215 53.74451 27.35193 98.24497 22.40376 32.78861 20.98446 18.9098 10.31871 3.684015 23.28129 9.667821 54.80363 25.50709 37.22734 40.77497 58.84599 28.18176 21.86 6.306364 4.22994 79.25019 45.64927 50.91402 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 28.35706 21.93662 24.57451 68.59425 39.70284 53.14805 50.34023 77.42051 61.43904 17.02085 66.96436 100 38.79913 21.16119 34.46814 55.43833 68.77752 68.53603 72.77195 33.96093 56.1936 9.859343 61.12814 63.99633 53.58953 16.18307 75.18393 44.29317 28.61713 22.85496 10.47417 15.88526 37.86239 35.81387 64.97894 41.66448 17.65565 45.06422 19.4645 53.41374 21.07476 28.16847 8.927215 33.31177 94.79236 48.07221 14.69594 57.16536 24.22499 55.40447 93.42693 40.36357 43.87225 24.19991 47.26328 34.52849 60.6843 60.42625 74.6023 47.82066 25.14153 13.76754 26.95425 46.66547 56.6941 36.79652 42.93231 34.3779 22.72345 24.24849 15.50539 16.50033 27.80187 30.25771 14.02561 29.62248 45.11316 17.72317 31.23816 19.81716 41.86621 43.52234 17.42296 54.0725 11.66156 51.74802 31.98322 48.61568 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 54.8485 59.59367 30.34108 43.45514 29.53512 86.79327 68.39548 75.79792 91.15756 66.07936 42.82003 100 38.93494 82.27721 47.29323 65.04073 86.37782 59.89546 89.45454 83.69859 70.2372 39.39365 68.38964 61.86291 67.14523 40.69827 52.4157 70.72546 41.10242 26.24871 72.93388 37.43008 36.97813 56.56075 23.14081 54.21498 46.82009 41.17371 52.30404 41.20599 90.8897 83.14129 42.77065 48.0615 57.5598 80.00611 40.0683 29.06902 51.83588 57.22974 39.35263 19.84055 45.12377 64.27165 67.81023 87.02317 65.05951 47.41249 40.10438 20.45685 41.69634 66.1182 54.84782 52.59562 38.83327 64.46841 57.3412 19.16243 37.56457 73.4548 90.58199 56.69404 30.51005 55.30186 44.60784 42.41554 49.43337 62.2855 21.89044 48.001 48.05012 55.28458 57.97393 88.24174 74.14169 38.13398 59.77568 52.22466 37.5767 37.61233 30.80032 93.64552 50.69017 33.38483 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 16.99192 20.28044 23.34026 45.69876 52.84967 9.70224 10.26847 27.77313 48.30508 16.45178 53.09138 61.3636 13.09314 56.61744 11.07608 18.8347 34.56215 58.17678 29.37745 83.07212 44.53531 11.15523 45.86406 21.02894 19.88136 93.58866 24.33957 69.90388 50.58725 43.50127 8.681564 11.60453 79.57107 27.52026 13.20972 87.25773 4.460011 6.58805 36.70388 48.05688 23.65045 60.8882 58.54533 1.978091 79.07925 72.16485 31.61092 16.68684 42.97584 43.02081 20.33405 7.228814 48.23316 47.58871 13.07786 13.92694 26.47006 20.22045 61.77998 28.15959 61.27732 27.16677 33.13722 23.16796 50.54444 53.88012 35.07893 46.40351 64.2347 100 30.69431 76.18975 55.11548 22.66815 70.89203 17.73733 45.39639 31.60428 62.98938 64.94588 79.30545 27.97554 51.2959 9.634577 79.03296 582c8556-f5a9-462d-b956-1e81f69195d3 NA A251003 101 True False False 1 16.95368 24.294 12.31281 16.30343 100 5.980707 21.13264 25.76298 14.9007 14.98117 35.82644 12.8108 23.9957 22.60893 28.56268 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 7.13339 15.0631 28.95096 55.47892 32.15895 28.48454 13.78607 36.33878 41.13523 19.64856 29.08838 100 30.68876 13.09521 22.86704 2.488225 22.83723 75.36134 27.44622 19.42376 46.25458 17.41843 35.18107 38.26436 30.05777 12.39746 37.18327 34.83487 10.21296 12.68392 9.937703 29.32843 27.8713 5.807002 24.09784 24.08492 5.630934 13.58039 15.28118 57.2299 9.676876 22.84677 8.144932 14.27029 43.2623 23.03242 1.05465 11.38639 35.59481 28.48913 49.08029 48.47475 23.9981 22.34842 12.88526 20.89739 3.445165 0.8868648 43.105 49.24438 71.6844 3.117514 11.07846 6.717703 8.934459 1.078619 30.27295 31.74178 24.08045 9.514955 0.8509108 33.09805 14.25894 15.06556 19.09089 11.4197 1.952024 27.64341 14.40083 20.72714 15.24632 19.79715 45.01932 13.10519 27.3052 24.79363 10.55298 9.937714 12.07928 44.20826 29.60277 3.470189 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 2.285656 1.875724 1.816384 35.15359 8.134376 4.550037 8.981059 7.96394 2.455342 18.40206 7.739486 47.02666 35.16077 2.061432 8.505569 11.68686 39.00948 97.90374 6.356216 16.0477 3.786987 8.579713 7.426753 10.16614 8.044769 13.91198 8.319492 5.62008 1.851937 7.552407 19.83536 6.659377 4.830455 1.823 17.02475 9.070938 8.347847 18.76338 9.907749 5.658461 18.39371 34.01702 14.51945 88.34914 100 1.853486 3.165598 30.47472 11.90082 43.16293 4.359306 10.65598 4.552691 5.059985 2.06233 2.112365 21.54568 2.342114 4.603121 3.360444 1.736191 5.10605 10.68255 51.30069 5.041941 6.343774 72.48508 13.08444 3ba0b873-9a60-4344-ba35-21958595b52f Alanine, 2,3,3,3-d4- (2TMS) A110001 21104 C9H19(2H)4NO2Si2 False False False 1 51.76402 41.71647 39.27189 43.70627 43.55091 91.75857 68.63385 98.0127 91.07207 17.57326 36.39983 84.26095 38.56783 54.66528 22.27888 70.61864 56.85182 67.78777 96.88467 91.69922 71.04131 25.28355 73.1321 86.87122 63.01609 18.63008 9.534035 78.58115 45.89017 23.34848 42.27932 11.56418 38.82792 66.56991 36.85204 45.17224 43.11684 36.58471 55.9891 51.35252 90.13011 75.79179 37.67941 22.71892 46.41127 74.35174 27.39711 11.8275 40.09449 57.20949 28.39996 16.18609 41.88142 62.49663 79.44495 83.49624 50.80825 40.48495 37.18204 8.534359 48.39171 66.04723 42.93931 36.93322 30.64866 37.23305 77.65511 9.827909 37.28015 82.07581 100 41.14999 6.865633 50.52915 47.51086 47.53085 36.44746 44.02665 32.97729 57.62325 9.372 70.5583 71.8271 22.99504 82.52994 32.36808 55.89586 53.42566 43.35414 35.86616 21.44335 83.41353 49.45438 43.14985 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 0.3374197 0.2792439 37.75515 1.161873 33.03474 22.27482 5.569235 0.2104907 1.528892 1.3088 1.795515 0.05923356 0.2221258 0.6942251 2.006593 33.05848 1.302023 1.087272 0.4654065 61.25866 6.550502 13.27161 0.2390497 12.30563 100 0.4241546 10.92611 0.0877926 1.098693 0.5025298 0.5489634 7.724719 0.750446 3.237801 0.6416528 17.01376 0.16395 0.06346453 4361a302-5783-46b0-8921-2ec08f235acd NA A159003 101 True False False 1 16.04302 20.00323 43.36662 21.87387 45.19382 56.04787 7.252144 47.81028 85.87242 26.14168 31.78189 23.92681 48.28098 13.60458 39.93023 2.497262 8.679699 22.73304 100 38.80202 19.55878 13.39319 48.90572 47.0027 33.29609 16.50918 47.7424 14.48768 3.631635 26.61647 17.05024 12.24345 36.00326 4.586457 12.76528 37.52021 16.21812 17.47744 13.0822 48.2392 17.2118 32.52718 8.121666 27.50907 48.45265 33.48512 8.714437 34.47586 51.79659 18.48352 48.85897 84.18018 64.94189 16.37421 18.49911 3.125207 17.71886 19.64898 25.69341 4.425501 23.82686 6.621521 14.46724 8.104218 47.85392 49.31699 30.51901 50.64304 14.58003 13.54975 13.14459 8.350081 1.735841 21.27976 14.193 38.13602 5.854345 22.38443 23.38604 3.878912 15.93456 68.19082 23.31328 22.22321 7.262907 78.38464 56.2559 2.913667 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 3.133202 2.012966 1.059989 1.96862 1.691593 2.606225 0.8558432 2.282016 2.216705 90.79494 0.4544762 1.939245 3.481763 1.78555 1.02695 0.9650793 1.00147 1.032548 6.115964 4.292222 1.274686 1.847513 1.126063 2.287197 2.541886 64.09572 3.148155 1.370316 0.6685215 0.8053668 49.38545 0.7772357 4.994011 0.6898142 1.245777 3.529004 2.313373 1.176869 0.8022661 4.886267 1.820706 3.424926 0.5010806 4.078763 0.5531279 0.4078171 1.529333 2.536402 1.013665 2.564754 3.029404 6.469819 4.006504 1.573807 2.229895 0.9248589 0.5349844 1.565023 0.8488083 0.7960671 0.7287895 0.4966297 2.257992 0.8616406 1.449576 5.5904 0.8974172 1.881378 1.994082 1.678518 0.8634633 0.4654041 0.5805987 1.850751 71.77734 3.06401 1.057322 100 2.150311 0.7354871 1.016158 3.857053 2.851472 0.5254716 0.5312951 5.057087 1.674659 0.9666313 be2a51f8-c121-4e44-89ab-05a013f8aa57 Methyl-alpha-D-glucopyranoside Sugar (O-Methyl) M000237 101 alpha-D- C7H14O6 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 97-30-3 ChEBI:320061 C03619 Methyl-alpha-D-glucoside 22b70c03-2c71-49ea-8b7e-2fc704099c96 Glucopyranoside, 1-O-methyl-, alpha- (4TMS) A188006 101 C19H46O6Si4 True False False 1 6.395615 5.344906 6.533552 2.695295 4.888077 4.324499 7.785 5.353302 87.37575 0.3393343 3.820222 8.067549 5.932976 3.106441 0.2181246 0.4024636 4.202832 7.621012 9.031283 3.471905 5.481955 4.271626 3.380539 11.16562 76.26498 7.951789 2.969392 4.842713 3.380539 43.82869 2.878026 10.98682 5.976525 11.58309 4.522613 2.740978 3.471905 8.780238 3.746003 9.954109 10.78884 2.5137 3.289173 4.47693 5.984468 6.1672 2.600781 7.160531 11.42781 3.651897 3.517588 2.558246 4.395605 7.957981 5.871237 1.565859 2.558246 2.432567 4.05797 4.522613 9.091227 0.9058779 4.111466 2.22953 3.883052 3.152124 2.786661 4.522613 62.81821 6.816201 5.630006 100 4.64837 5.298152 5.615903 9.093562 7.126542 0.7802365 2.786661 8.921881 3.791686 2.753599 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 2.030042 5.969771 80.86999 26.34147 25.41523 100 0.7703755 5.586589 95.43668 1.179517 6.347952 16.1044 0.6409339 3.250799 40.70809 0.9466264 16.58252 21.15099 1.107025 2.448654 12.34681 2.290827 4.849545 7.341983 42.96677 0.8695527 7.407271 10.38765 0.4457456 23.53891 0.8207268 2.747197 24.17508 0.481816 16.19052 17.40216 1.450557 2.583644 6.644017 38.72575 7.04577 17.57479 1.5402 21.55236 8.38319 5.194216 1.987928 4.124885 20.73199 14.02198 9.47315 0.8871948 0.8811614 8.584748 2.273158 0.5309961 17.47747 13.22042 20.68367 1.809043 38.06098 1.390304 7.332223 0.5682852 31.09662 3.111567 30.86936 63.36002 7.48895 4.762894 2.272638 2.385831 0.3714334 4.568577 1.031094 2.287404 0.8326949 1.218541 3.248614 0.5282721 6.921155 1.059548 1.719583 4.616895 1.693116 1.049374 53.29511 0.6553137 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 50.88469 45.06995 27.32273 77.40703 51.37495 80.50079 86.93877 82.35074 64.3403 9.671519 87.81667 69.92424 69.53447 56.3187 77.54877 31.23703 35.56086 93.29012 98.47478 71.70873 56.28665 28.48775 90.87968 85.20998 93.43587 0.1371348 6.421627 93.25597 31.133 53.49681 41.08458 4.738687 24.12833 100 14.16398 55.1358 97.00785 32.08842 76.41738 30.15839 81.22621 53.02144 98.78951 17.9806 97.34597 85.01501 93.4334 32.65685 73.73637 62.11318 79.54909 87.88228 95.99451 98.88717 48.55468 62.01693 19.76007 0.01483417 93.78165 47.67903 79.602 23.45542 22.94967 25.45756 39.23691 0.0202962 77.92251 93.38763 77.33924 78.82908 56.71899 31.10435 41.56799 32.6025 24.89714 8.677099 39.9458 6.315452 60.23264 93.56285 13.1489 61.24615 55.91649 44.28687 83.18857 30.24103 78.84439 15.20569 95.90414 77.84206 18.64161 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 6.90743 4.520215 3.867377 4.347015 4.065839 7.563144 3.209625 7.685631 6.320333 83.55561 6.289499 8.809333 3.29164 9.028687 1.486405 4.982245 6.836052 5.791069 10.31971 9.113692 9.20463 4.525497 7.475327 12.84153 9.702265 0.04327712 39.33553 15.30105 4.596703 1.372417 4.042044 47.24727 4.673428 13.83277 2.719337 5.399017 10.09148 4.22305 7.110542 4.648148 17.16259 9.539886 7.574636 2.668416 8.393305 14.38914 4.188075 0.02616756 6.457102 8.517148 1.332362 3.989365 9.654802 10.04172 8.649096 5.149018 4.566181 1.638856 0.03254171 5.408369 6.979007 5.459211 1.735121 3.003139 3.897187 7.382617 1.474604 3.839938 16.91708 4.095295 0.02482563 3.230663 5.19578 4.275765 4.874421 4.476022 1.277966 5.759636 39.70432 7.421692 3.456766 100 7.768001 1.311484 6.087277 5.079303 5.238323 7.155161 2.546491 7.858382 4.186595 2.624182 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 6.882227 4.80172 11.95962 4.581232 98.58545 4.425927 9.054229 3.071806 5.744915 7.409563 12.64035 9.510782 9.493127 5.740902 6.378994 6.136091 13.46196 5.401935 5.259367 36.48534 5.202244 6.931427 50.04298 4.883514 13.13151 3.144721 6.905634 9.210955 5.230444 3.776561 5.237637 2.434692 8.957829 6.688109 4.324063 5.511728 6.153839 4.598377 12.17326 5.169857 3.525748 18.35587 9.842554 7.079286 14.84115 2.801159 9.510782 5.830659 5.830659 7.576943 7.624745 40.01869 7.40021 100 6.345129 7.561032 3.653029 3.400884 12.80459 7.614493 2.66438 12.69415 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 15.93999 6.895308 1.855309 13.218 8.335032 20.40816 33.80738 32.88625 9.843676 99.26909 4.219775 53.62579 21.66097 14.6589 36.48286 5.604858 89.47595 16.04842 22.7164 2.158905 70.94785 4.653787 9.971363 16.00671 38.31249 17.6997 68.71832 14.40534 16.30669 5.33601 3.74435 6.341782 16.20823 11.30466 7.320036 8.101613 17.98538 6.54511 13.17595 2.091439 4.925503 61.61079 11.50098 27.72353 100 3.845549 3.373288 33.12424 54.9645 14.70708 42.30688 19.31243 16.41891 6.525422 23.22176 39.87532 35.02963 12.87095 2.125172 5.637213 16.73686 49.84893 5.832175 6.139385 39.69333 4.457102 2.22637 16.7024 20.10217 6.20204 12.13744 14.08777 38.40383 13.69789 10.14339 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 23.21811 54.68579 34.6147 88.75386 18.04088 26.1527 34.52422 21.44847 13.84746 4.087932 65.93241 67.24419 20.66193 39.15211 20.05571 41.23124 47.56765 42.13075 95.59486 85.9268 15.04178 77.24186 26.7 100 3.542874 32.9385 32.75561 17.2702 4.292328 18.66295 24.63311 49.43035 38.83606 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 14.03085 7.149327 6.207455 38.41035 32.83433 13.67771 32.17651 29.35207 10.36497 3.57351 65.32029 69.02488 31.20148 19.02013 32.35371 6.031509 9.879947 48.90467 59.98788 19.0055 21.28087 10.65736 35.43621 38.91692 50.80922 2.447508 90.94352 11.31309 20.75677 4.1889 1.903558 8.602314 39.45287 4.357615 13.08512 28.27439 8.485366 26.58229 6.960806 67.87891 11.68901 49.12969 7.249757 41.08856 100 70.62811 14.96954 30.19361 31.96584 1.440505 56.60245 84.38393 45.01989 56.64023 7.852325 25.96038 3.772013 1.507927 41.47755 21.04493 51.5783 3.537042 4.66001 6.237299 9.721702 22.11733 40.98067 22.03458 28.39215 2.770911 9.190171 5.916136 8.803594 5.523495 11.82483 2.704239 11.45854 2.736733 17.0987 31.20325 3.693567 18.40359 18.78884 19.3406 40.36573 11.56163 61.89831 6.554108 68.05739 43.32152 5.079556 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 42.86171 29.87532 26.68472 39.48309 47.94413 28.16922 29.68071 38.0048 24.55441 43.19955 100 23.0631 53.7121 39.02626 40.80999 57.75665 50.96129 78.7669 42.76784 26.13149 67.73314 25.30177 28.48951 78.68454 34.19193 49.19909 67.17516 17.23346 21.50753 60.40462 36.18958 22.81219 59.75965 13.40509 17.28931 52.27064 56.82917 29.09798 55.64513 74.70892 30.12646 26.54082 53.98876 55.48161 32.27747 47.45202 55.09073 41.15958 60.38229 16.76519 42.06076 42.31599 37.34692 30.28294 60.05648 31.52109 55.90835 44.97976 34.72384 66.92953 43.5941 37.78527 40.56532 66.88919 68.14211 49.82001 34.01804 26.14296 11.56476 46.7747 15.6944 66.57983 40.94826 70.299 28.79074 72.76637 23.80207 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 27.20913 24.33434 28.05052 34.29112 20.44507 84.52124 9.379535 22.23489 77.63558 11.54539 56.11862 47.90459 14.2128 27.422 22.88943 36.64308 49.37016 80.89616 54.10114 46.97796 6.657026 30.34406 21.1362 22.34756 30.74889 23.27929 6.766448 41.56381 13.81533 26.77502 7.610446 45.36306 27.16462 25.15625 10.59935 20.41179 44.50675 29.67708 26.8453 5.998566 32.09524 29.69509 17.86043 7.324464 16.35733 39.20641 24.99099 29.44038 76.39066 90.57004 26.191 13.07494 9.633723 6.097561 29.5249 42.81356 43.25725 11.68413 27.4319 12.36902 21.26251 5.602351 40.19261 44.20626 25.05731 49.84983 20.1331 23.00487 14.49665 6.26586 5.375864 15.48187 34.87366 13.56882 29.02932 5.528895 28.23095 67.29858 25.7547 11.20334 3.928905 100 24.66286 13.17308 76037b46-b962-4873-a9ff-3ff75f8fc503 NA A187005 101 True False False 1 16.95917 27.31462 15.43001 46.44611 17.97459 19.68596 12.02591 40.45997 29.31207 79.42557 77.34301 44.10126 25.40795 24.22846 8.066691 21.09521 68.14931 74.56455 45.26257 46.3931 22.25137 57.01043 61.50041 44.10122 1.673386 79.60899 34.20425 8.720169 7.079029 27.48403 36.1693 6.639186 24.98508 32.04404 16.60345 23.93324 21.79659 64.82543 21.46467 35.77285 16.63956 31.12774 100 81.02524 2.11104 21.6762 40.35225 17.59103 3.34007 57.21272 95.34057 73.76603 49.50378 24.56413 31.79567 5.638197 1.544664 47.12343 39.70827 62.61825 4.398409 11.03516 12.11394 19.20075 1.827852 9.5863 23.35152 44.15694 13.37385 2.600184 21.19924 18.48728 20.37803 18.47093 15.64807 4.217513 21.56366 43.00039 12.99533 36.174 12.74691 38.35516 57.43328 32.21353 47.73932 13.96845 79.69741 25.50489 7.99798 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 1.277328 0.7332557 0.7765111 4.300385 0.6071398 2.782368 7.957857 1.020338 0.9982786 99.66376 5.179494 1.432575 0.5387324 2.645164 1.165034 0.5206651 2.005403 6.399616 0.5074551 5.193597 1.595352 0.925456 61.02566 1.112348 0.7477871 0.3021851 0.9647814 58.94388 0.7627004 0.9313412 0.4006526 0.415134 2.257938 2.736851 0.8009604 2.672757 0.3365854 2.872806 6.134916 6.205399 0.4415844 0.4792632 0.6675772 0.4273583 2.135155 2.283973 0.7294134 1.747228 0.7987194 0.4696215 0.6408898 0.4837099 0.8251752 2.043604 0.6686471 1.13946 0.448343 1.533897 1.74383 0.5495314 1.639838 0.2131962 0.6448535 0.7071291 56.24204 1.188627 100 3.321322 0.433173 0.5475209 5.996636 0.8954219 0.8881158 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 15.52333 42.05072 26.08322 33.84474 25.29548 29.34034 39.08436 32.33023 34.36675 18.60446 35.44607 13.57882 11.44277 20.01454 19.87984 23.91725 27.00249 28.43787 24.47019 28.87895 6.486009 33.02546 27.779 74.48972 19.21468 22.40001 27.39595 17.06498 13.18199 70.1958 18.56912 28.3927 69.94119 12.26338 22.21076 34.6674 100 41.66435 56.5897 4.508584 64.68132 20.3182 11.9922 7.123578 22.35366 28.73347 25.96949 22.67418 22.55114 20.96919 44.19273 19.57983 24.35095 24.96293 27.21082 28.0779 19.98712 14.96707 7.607594 41.91832 34.49983 47.81404 32.58268 22.71218 34.78834 37.14008 13.54017 15.29502 7.426345 13.21583 23.5774 20.22494 35.25874 16.72194 27.73766 23.79631 22.14238 14.60703 11.93441 4.397345 26.82936 38.11829 25.03571 b63bbec1-76c0-4359-897f-46afc62f10ca NA259001 A259001 101 True False False 1 19.15043 34.4311 55.40547 9.786766 37.23797 100 24.3005 85.81026 82.75283 2.225829 7.895975 11.23107 24.85523 29.60159 45.01398 17.35595 11.97816 9.663353 27.30704 35.34341 17.77943 22.71598 53.16447 63.8619 23.88824 48.65203 12.17671 13.62871 41.90271 1.762115 30.59694 28.16317 15.94928 21.50375 28.30757 12.10442 26.33381 24.42519 44.59245 23.59274 22.75425 11.86174 24.71907 18.96429 10.34607 16.12789 51.71754 44.79882 9.316689 54.14962 31.35202 26.03235 30.68152 37.732 16.49141 8.847281 16.17974 23.68833 16.2176 18.57403 12.54042 25.24014 22.39137 55.26399 34.08033 19.14907 71.87996 27.97001 40.50566 19.39305 12.25856 6.354476 40.50275 8.188117 32.98804 14.41681 5.358942 66.56836 10.60149 16.78977 28.14812 18.07326 4.665046 11.45986 35.77746 66.91357 19.51754 2395861c-e5f9-4278-abed-474743154c45 NA213001 A213001 101 True False False 1 6.90763 14.21687 7.46988 7.068273 5.62249 15.82329 19.39376 9.718876 10.76305 24.70326 10.04016 11.08434 7.309237 4.417671 7.630522 17.3494 13.65462 5.220883 6.586345 11.24498 12.36948 43.27437 36.74327 7.46988 4.337349 5.140562 81.53831 12.61044 14.13655 73.92353 5.301205 5.060241 10.04016 100 7.309237 56.18922 46.54673 9.638555 12.93173 25.4739 4.176707 25.38153 26.97531 7.550201 7.630522 6.26506 6.345382 6.26506 19.27711 5.220883 5.060241 7.228916 5.783133 11.16466 23.9797 8.835341 9.236948 12.20884 7.309237 8.594378 12.53012 4.899599 8.273092 5.381526 15.90361 8.11245 14.37751 17.51004 10.44177 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 34.8481 25.8391 12.28359 27.90629 26.96251 21.60482 18.50875 41.07385 46.95539 14.31209 38.59686 100 13.8007 60.17732 36.17458 23.78329 48.44397 42.07399 62.52343 72.96925 37.18826 19.39971 78.43484 18.94186 30.00447 24.60274 60.61843 27.0766 22.47204 82.5361 11.43673 13.00429 28.16508 14.20956 29.73896 18.40368 30.07685 12.66353 10.42257 59.94179 55.96063 24.34863 39.97315 68.561 25.27092 18.52999 21.73151 35.3983 25.66412 6.227106 52.49588 58.04257 33.40077 61.5531 11.98245 21.62386 37.19386 39.21926 29.21547 34.88246 44.08067 60.39676 36.35339 49.84167 9.60937 24.92492 44.67454 44.27578 65.29012 7.744637 28.51705 22.89029 29.50674 45.21109 27.03654 10.4134 39.1114 16.95369 45.60695 14.41083 44.09277 39.30939 14.40571 60.91292 25.26032 55.80836 18.49047 77.06368 23.36014 37.50319 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 37.39081 28.14875 32.6421 43.0739 51.09448 40.9024 20.08305 25.19849 24.67649 31.26052 28.67618 78.19253 25.29085 35.60359 34.4481 16.75323 25.28846 72.62873 34.95429 76.0689 50.63658 35.83129 62.1386 38.44188 23.20076 34.57013 43.49192 42.7391 53.44364 40.28033 49.90421 23.70272 30.15971 64.30817 32.83995 34.22987 22.2592 45.89273 11.62269 23.69676 59.26347 62.5017 29.61374 54.05644 61.1118 42.34629 30.68061 12.36252 55.22655 60.27106 33.45876 27.0839 37.46633 62.27146 47.62518 51.97584 15.66855 41.01818 55.12561 24.1234 48.62324 36.05953 22.614 18.02717 50.09748 24.54741 59.09398 25.66975 31.7566 27.08735 26.97441 52.80846 8.551463 45.14185 44.4299 42.14101 56.5573 71.52139 29.51851 55.3795 17.11968 34.42217 100 6.914513 49.94333 42.66219 11.50273 55.86784 40.31181 47.77131 30.11117 66.79773 30.40095 55.65746 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 11.41459 3.835809 3.264781 1.865692 2.820738 5.811175 5.380737 8.540779 4.165592 45.95358 3.698472 0.9146725 22.72289 2.202341 2.67467 1.990456 0.3985278 0.7699504 55.21278 34.8061 0.9640455 2.599361 4.363871 6.608099 24.94147 32.17805 21.01419 0.8043113 3.186569 3.100579 23.38362 3.312702 100 6.708945 0.766147 88.81327 9.75003 2.551753 1.70685 98.65836 1.067969 74.66328 0.7106685 51.27547 5.077389 2.826373 2.26144 10.07027 1.857861 0.7549319 16.37404 63.55566 19.61507 1.801496 4.302724 4.073348 0.8384122 0.8757811 5.514289 3.80378 2.368142 0.520106 2.509911 8.793142 2.759153 64.03591 2.182283 5.34839 2.350999 2.783569 3.221907 1.172739 1.285197 8.126999 33.17649 28.5963 5.578136 47.5253 4.600147 3.221017 0.6443282 48.31919 16.71677 2.21082 1.36593 52.24198 3.229103 4.282729 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 9.068774 4.610172 3.943866 30.02588 12.36911 1.873714 25.70624 7.385104 0.9810102 7.907764 80.31882 33.65877 52.01316 2.73464 21.1475 0.9636857 1.947842 26.73192 19.01171 3.095167 3.752537 12.29947 14.68795 7.698975 20.61996 6.218835 39.07846 7.362711 11.72865 0.6259367 6.752063 6.852062 17.72589 2.180923 11.19771 25.28432 11.80766 11.2885 10.75527 29.85987 1.535124 29.97088 8.664707 25.89918 48.9814 100 5.808051 5.27264 18.64903 38.44262 44.08352 21.53757 25.74233 4.099604 34.63111 4.111452 25.27234 3.542162 51.57724 0.5939046 6.972881 0.6952298 1.636991 17.29528 11.58562 3.175318 14.21704 1.461212 6.728273 6.843683 6.514403 2.376414 2.606601 2.184767 3.102639 2.413941 12.8561 15.31875 2.251144 17.0236 6.201475 19.93999 10.03129 41.81163 6.259653 14.83538 9.83207 6.584152 3481b26e-85c6-4d1a-add4-4e7981b65ba7 NA A148006 101 True False False 1 21.89043 27.34872 13.5422 8.520025 4.975636 53.75129 2.675344 15.81437 69.78417 1.619667 7.953653 3.189304 7.238008 5.3675 14.67245 23.6781 6.563375 6.716905 18.53075 21.43845 5.861504 10.0406 8.996964 5.428437 4.620699 20.29846 1.301518 26.21895 40.53624 9.88227 10.52002 25.97584 5.671961 13.34648 10.12858 14.43567 7.789083 24.92134 4.933798 5.261497 10.86646 3.33469 1.113521 8.470678 22.50072 2.284888 4.638114 6.318443 5.473641 7.13513 17.76378 6.440454 10.46141 4.8398 18.89342 8.985767 8.047069 33.38319 13.6964 22.18134 1.301518 5.6012 30.65074 2.96457 39.17116 34.56856 22.73732 21.10719 12.13028 6.834362 100 22.95563 3.766846 24.14044 1.937816 8.833389 2.62636 13.42872 1.851048 5.463045 7.214993 5.149533 11.09015 f6a88d9f-29ce-44c8-a1c8-4ee014fd4701 NA A143003 101 True False False 1 45.38184 45.17682 43.11654 61.7923 50.89315 53.05562 65.17507 57.69093 50.14024 60.80969 71.039 100 61.11692 55.55412 53.77356 38.2223 55.49812 70.74416 73.75197 49.92484 44.27845 46.71216 52.14969 64.8512 67.89386 64.00013 50.55904 83.8482 36.69225 49.43268 49.66318 43.82786 39.15735 60.02343 33.72569 37.88744 65.0827 37.85324 56.66005 32.04299 80.33828 52.24051 58.48069 47.37397 64.66926 96.55515 62.82242 62.05125 43.35108 52.95289 57.25563 54.64046 64.72066 72.30331 69.32658 81.90246 48.72396 52.20573 40.97231 58.74303 63.21607 41.8343 64.98544 41.71952 40.00252 43.93058 36.17791 54.89748 56.56537 59.56826 58.61512 63.71369 60.06016 44.67572 35.49903 38.36464 46.0044 41.57541 30.88103 33.68414 46.82784 38.5187 62.50949 60.38923 46.18326 46.97811 37.65818 60.07896 38.50737 65.20653 42.34309 71.62554 60.08373 37.6963 416519bb-55ee-4191-9e7b-504a4dcb663f NA A243002 101 True False False 1 22.67955 19.38433 12.48442 54.16348 18.56457 29.37238 14.69097 49.00513 23.19687 51.86611 74.79144 41.99158 33.26608 27.88087 8.679485 34.3136 64.23556 68.58289 35.71354 46.13975 22.54569 47.39517 39.33952 48.29946 87.9735 29.55959 4.147517 12.8197 13.54354 42.97305 7.05269 43.90475 35.18598 16.95114 26.99071 16.19599 67.58986 22.48045 46.95794 16.30819 43.07498 100 60.60145 26.96015 39.84695 21.80283 50.24937 82.58628 61.67149 78.79206 27.04085 25.47686 4.784878 42.66035 46.1823 63.29818 6.593194 12.59074 11.45052 18.83594 14.41518 20.25817 35.99485 23.7537 18.90079 15.61568 22.94224 10.6424 20.5682 2.622083 17.9094 26.79317 10.20481 32.34671 5.713584 42.46707 49.95031 18.76167 49.22303 12.21351 74.53229 32.23106 7.183884 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 8.719609 5.318862 1.854593 4.208982 1.865779 6.771136 4.492025 13.66388 1.668158 4.036019 60.41186 2.697932 56.91012 19.11879 3.893855 1.306922 2.74765 1.385609 73.15212 8.233826 6.637895 8.257751 9.292467 26.56265 62.33028 3.821961 83.6187 2.976578 1.393301 1.016261 2.619016 5.15546 24.20924 0.6741887 6.796308 30.60329 4.371999 14.91955 5.714409 100 6.588259 18.01221 5.620968 34.03105 98.26351 56.47751 0.3806189 9.203038 5.836951 2.592953 4.462677 85.4408 47.37501 88.48966 6.847229 9.44358 4.090801 4.112251 8.368504 4.858669 0.7801604 0.5080007 2.264015 5.92973 7.288141 2.556789 26.86647 4.298069 1.531395 5.305698 5.334591 3.131526 7.16379 0.9172763 3.577681 4.894422 9.788195 0.5602536 3.697429 15.51477 5.100436 5.944343 29.24023 4.997181 44.32154 3.8823 49.14702 4.499275 3.029791 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 68.14435 79.26894 44.3732 36.61275 27.92267 71.53619 15.05519 53.03175 89.03849 3.110333 35.13266 35.23166 22.51114 45.32308 30.95358 38.84043 45.52868 33.63585 35.16159 77.42692 58.56843 35.66169 47.27378 39.79431 73.01716 2.530331 54.60865 46.58386 9.236288 33.88132 1.951948 48.53546 73.44221 27.98115 46.19903 59.49514 49.15779 37.98461 50.18497 96.96591 72.84176 48.93377 24.99671 71.48894 53.48137 30.17161 43.03424 45.87164 18.22662 25.69885 55.72651 26.63585 32.17511 61.08301 30.60285 29.51475 28.54019 55.51314 38.96886 22.68769 49.88396 31.47704 73.4921 12.06967 26.75571 97.80901 20.39592 81.89106 76.62058 58.66749 59.62534 49.37197 16.43187 100 1.774608 73.12196 17.68845 3.261625 92.75259 12.72873 33.51529 21.43043 41.21661 29.19489 27.46533 32.95573 29.5092 31.30993 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 48.05304 21.57969 24.05387 12.81024 17.49616 35.56081 17.05871 32.70032 29.75337 12.04764 74.64617 24.91496 28.48242 39.02731 23.03062 14.11479 15.02318 17.49358 39.14772 92.7608 27.78872 29.63102 36.9335 79.61372 29.37865 1.350569 16.70935 87.9152 19.43328 10.65848 18.42349 7.360004 52.03112 40.87406 8.929042 22.76567 35.67118 47.06857 34.14819 22.85727 53.40468 26.72966 28.54777 22.63394 29.01003 85.13969 100 0.6426601 45.09229 33.80784 23.56856 0.5860183 17.8484 90.94827 50.11788 45.89209 20.30537 46.02018 10.1954 1.146582 12.41156 30.59074 16.56928 8.533151 18.34953 16.65927 19.36431 0.5896094 15.10583 20.65765 81.81756 16.12161 0.9646193 28.43621 16.73049 30.23195 32.20996 27.44051 7.918419 35.52031 11.1836 67.85741 11.40716 10.14949 55.06098 8.087512 30.54798 34.91722 60.74846 75.60903 21.37856 51.17416 23.36282 13.11001 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 4.559349 9.701879 16.56272 7.673441 12.64309 27.05304 4.105999 3.583088 23.32695 69.70576 5.07779 9.724796 1.859551 7.518536 15.07127 6.755114 8.643863 7.276174 2.427754 6.804869 11.67655 6.085111 4.422998 2.777419 6.177957 54.7432 2.842658 13.05073 5.025798 17.31344 45.55424 4.750813 8.223025 1.681402 14.04727 5.723065 3.357446 2.178363 4.502275 7.294085 10.60222 6.245322 4.719241 10.50217 2.192454 1.635657 6.884126 4.579921 14.62384 6.114748 3.906156 2.847359 2.708544 7.734823 4.727116 7.388206 6.43842 8.978479 6.671713 5.128858 22.36335 2.931478 12.00967 3.304668 14.82825 2.751636 15.25291 30.03503 9.323251 6.702782 6.096989 7.916291 3.770912 6.928044 52.95118 1.866687 5.441889 100 9.297045 3.899825 7.482735 4.40074 2.765452 5.262672 2.724005 5.130222 13.1164 8.845695 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 8.092542 7.111628 54.30199 43.96561 6.621171 60.27016 20.09639 49.47882 12.47622 13.93965 100 41.30487 40.28834 8.828227 43.40545 17.72438 7.47947 60.44082 8.092542 9.809141 9.19607 59.54625 74.64896 74.35766 34.96885 52.41304 70.36117 17.43107 76.16383 9.19607 12.10838 10.2996 7.234241 12.46828 8.828227 29.32417 69.76752 57.49609 73.55221 50.90627 10.54483 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 5.825345 3.996171 20.57819 7.782101 6.555441 3.923973 47.29517 8.299442 4.537094 7.782101 4.351156 12.23931 5.371395 6.262863 100 9.163726 5.092906 28.90787 5.189504 14.63358 13.3636 3.533328 3.801349 6.697113 3.906706 6.115979 3.678725 11.26258 13.55429 4.531463 11.46255 82.97813 42.9309 5.749131 7.133593 7.6524 12.09013 23.28767 7.141269 39.18192 9.03125 9.524607 7.381603 8.262546 5.088902 5.449795 4.729538 7.907332 11.40319 6.774431 9.208488 9.039989 4.966279 4.624933 12.39485 13.18627 7.326961 11.02676 4.230534 10.27658 5.766844 8.018271 41.32053 12.6085 9.639528 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 6.931818 4.000724 4.966684 8.068182 7.954545 11.02273 79.75992 9.545455 3.745274 0.9761649 9.659091 5.087126 4.191329 1.820886 4.808104 7.5 6.590909 11.13636 6.682906 36.29619 4.060679 8.863636 7.727273 8.522727 33.90398 8.410784 3.770099 7.5 9.808066 7.272727 7.270402 6.25 3.57994 0.4423574 6.590909 7.5 4.453975 10.45455 3.716799 5.804202 5.316652 7.5 7.613636 10 3.237364 6.855978 4.714736 8.181818 7.5 8.636364 8.295455 3.650686 6.704545 11.93182 7.045455 7.055989 7.272727 7.272727 40.60367 100 8.295455 7.386364 1.418177 8.181818 7.272727 5.164513 4.0314 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 33.4815 19.39551 5.897757 3.10416 10.92908 11.52425 17.35471 45.70497 51.51927 22.43367 22.33342 79.86244 4.775707 87.76746 37.79383 21.15617 45.21239 11.16989 85.21161 22.03232 13.95244 3.390499 100 7.960017 26.31041 41.272 64.78436 15.27705 2.871568 9.095362 87.1549 10.7581 7.248826 9.595791 30.39569 6.161435 10.87712 26.63194 6.054705 4.330726 14.36794 17.24784 8.429435 21.31156 52.27435 4.730056 17.69681 2.05112 6.153494 20.30061 8.364554 14.05007 63.36514 13.38916 12.61379 64.87389 10.60459 6.597788 9.660087 2.177343 40.41616 34.76859 24.84398 59.09277 9.77578 34.39821 55.7137 18.97682 8.610259 41.86988 55.08307 62.549 21.33107 14.71113 7.487919 22.7172 13.36722 10.07289 6.361537 4.228463 45.1299 8.895869 21.59653 24.52636 11.95284 8.209201 27.69535 50.92488 17.99647 32.51229 27.56318 20.40339 28.31546 33.1004 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 3.24634 75.21754 7.709471 5.629345 5.387567 5.120489 79.56705 6.5143 62.8673 3.564609 15.16969 5.601528 6.9236 5.90376 5.079803 66.59438 100 3.24634 4.710376 4.473906 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 0.1908579 0.04749283 83.65181 3.779985 2.712214 8.002351 0.1936954 0.571885 48.51515 91.09679 13.25009 0.3037087 3.442192 0.2481815 0.3395441 81.10299 31.89449 0.4613606 1.189484 10.31673 16.53707 55.19072 14.9899 66.51767 0.3428206 1.644331 2.490304 69.99065 0.2647339 57.65945 0.04383954 9.675379 0.03945558 100 0.3369811 93.97066 84.77009 79.75609 61.60954 6.435068 1.862404 88.37354 65.71139 36.891 26.763 0.2474234 6.29031 66.72257 0.3490976 97.64647 0.03945558 0.2106406 2.812502 2.728809 0.4196798 5.317255 0.05406876 0.2030813 0.06137535 10.75756 0.2775479 5.177713 0.8058735 0.3321466 1.30874 13.89925 0.05772206 40.59945 0.0445702 19.89179 8.070485 0.2203341 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 21.91217 24.28553 38.28043 13.20315 17.34105 59.62113 3.568678 42.95863 44.8641 1.668806 45.05487 28.7618 22.65909 43.75381 23.73687 4.949092 17.56238 15.873 43.42143 33.32266 25.56364 13.94605 57.74242 70.58137 51.50729 84.64725 13.86648 2.233633 20.70978 8.131813 47.0428 4.544288 37.96365 41.34343 15.44741 48.25355 35.40834 77.56525 31.87957 34.09468 7.479293 41.60045 82.02951 100 18.14007 21.8717 27.27487 11.92533 92.31351 17.76023 35.93872 32.88483 47.78992 4.538103 21.8602 34.55716 22.03824 2.901155 16.61623 7.559661 34.05498 2.926829 23.48369 21.03145 25.38236 30.01461 21.78929 21.41005 12.55597 19.61676 2.849808 17.5147 36.8869 2.130937 30.08442 1.69448 37.81493 33.24766 17.56968 45.98289 10.27856 34.97082 22.75961 4.338896 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 32.6491 19.90903 5.08087 3.820236 21.02141 11.47434 12.25524 37.35162 41.25363 11.55778 24.95621 63.37662 3.923684 75.98177 32.36707 16.87851 35.31437 11.46962 72.38936 17.78209 11.07245 3.313978 100 7.674367 27.16996 28.74116 65.10372 12.38229 4.05695 13.20248 75.06241 9.199124 5.469579 13.80883 26.10682 7.049769 11.44942 33.63704 5.555093 3.337885 11.69881 13.58904 8.766045 20.93955 52.88289 5.295005 15.8698 7.742563 30.76164 9.44278 14.34999 53.74722 12.271 10.34067 53.12941 11.2654 7.237013 7.733437 35.13158 33.3158 20.30334 50.35897 10.50761 35.00106 64.74331 20.36102 7.063883 34.53247 43.83739 53.84833 23.83961 15.60509 6.066936 18.50846 10.67726 13.91421 7.155111 4.113077 36.59906 7.370651 24.55529 18.57714 11.60532 7.861279 24.56797 60.22091 21.47842 38.84352 30.1326 17.27129 23.6132 39.44697 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 4.78076 2.3277 8.177419 25.46902 94.26708 12.04264 46.51481 4.447928 2.641519 25.2676 6.606716 2.947725 8.292958 1.981242 20.60395 13.20381 12.80488 5.45949 4.980525 14.41512 16.40276 3.09952 4.200776 5.573074 32.34755 5.873416 18.25146 5.035383 22.88937 14.7931 17.75968 7.146492 2.182396 2.380034 9.209079 18.84323 9.193341 100 4.926219 4.680945 11.15715 3.088142 3.507982 3.627998 2.024273 1.842762 4.813844 12.88207 2.23133 9.927648 16.73605 26.04549 5.881137 32.84538 5.51701 44.78983 60.0149 2.533172 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 18.21874 3.112378 1.319469 1.742486 2.213111 6.25894 1.375079 5.672874 1.765381 19.68415 2.458958 0.9114109 19.93556 3.137195 3.169233 2.035801 0.2322658 0.4922981 64.62868 31.13071 0.6557019 2.359154 9.14184 4.131059 29.36449 0.007498522 16.55525 17.74193 0.5044162 0.7010756 4.073051 10.38234 0.8735452 100 1.52964 0.6055178 83.45205 13.78248 4.972228 1.888298 94.54739 1.593941 64.61555 1.139356 82.68989 6.245572 3.069177 1.950691 5.652439 1.519376 0.009373153 0.4384689 14.53222 64.43836 43.10028 2.45153 3.86717 3.019242 0.7223111 0.7973791 2.196638 2.147618 1.473151 0.8398041 2.756776 1.572903 2.775324 51.43171 1.595716 3.521336 1.606913 2.519255 2.060389 1.486788 0.967782 3.515862 13.08117 21.27481 1.660336 21.7378 3.281228 0.4658828 0.5434396 44.76263 14.18627 2.059052 1.205644 54.47449 2.890921 1.703966 a6d1946c-187d-4b00-aca7-7d9430cf6331 NA160001 (classified unknown) A160001 101 C16H38O6Si4 True False False 1 38.10083 14.63296 55.74635 26.61722 42.50607 72.89351 39.60972 69.22864 77.241 23.07905 74.12273 35.63525 57.9414 41.09922 37.11419 11.95828 11.45456 27.30111 98.03876 81.01191 13.90755 31.8746 60.48846 74.96674 19.74167 85.68944 7.233833 20.85491 33.97023 44.1131 17.69142 17.31356 19.65369 13.3761 35.7588 36.89945 6.777645 25.07969 12.7578 16.06848 18.70181 14.59486 98.72447 90.54741 30.17805 60.94002 37.28012 32.85841 93.25984 87.38179 79.35658 10.01621 35.31348 11.33952 22.88863 15.06936 27.72413 14.37087 32.23303 20.0191 11.75705 38.42109 48.86751 88.80085 34.31634 57.8421 10.54218 42.27154 37.07331 26.73453 8.472056 54.39503 62.88158 57.75231 77.872 22.16136 10.26658 73.79872 54.88712 57.04985 19.37864 100 48.0976 23.64253 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 47.91824 56.31632 49.51508 9.60253 5.233906 100 1.39002 61.4708 74.18292 1.593631 17.98142 7.09109 7.948453 54.07857 12.06629 47.28301 25.11076 5.868991 10.2548 51.19102 33.89884 61.6356 28.43253 71.60836 17.83292 0.8403569 1.287484 21.49952 20.46891 1.440226 28.38372 1.379038 79.22198 21.46868 29.62389 39.79453 42.16716 28.55641 68.73173 53.65565 31.20848 56.31269 10.56482 31.15683 24.72068 25.6079 20.88101 1.066162 46.1389 69.77896 7.381877 1.279701 8.08967 30.99412 14.16511 15.69144 60.98263 36.65194 44.3228 1.421209 11.30485 43.33096 14.55724 31.09857 27.39089 36.31878 48.60214 1.16467 1.634149 5.897151 58.52873 15.18886 2.395603 60.48978 44.47779 91.74847 45.54618 30.35138 18.51746 80.83658 1.832703 55.37846 1.393336 1.968835 98.25637 1.181373 29.49227 8.701719 31.47621 17.61248 30.94173 6.776761 7.605855 43.89254 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 28.26034 13.63993 6.789818 3.981067 5.096508 14.61981 13.57485 33.51396 49.70013 22.27615 14.905 82.37144 5.811488 68.77393 29.05664 20.54878 41.95502 10.32617 84.24863 27.27578 25.64744 1.920768 100 9.772861 23.44829 39.92765 39.30596 22.1299 2.70108 4.390385 86.56556 9.870081 4.681518 6.055257 17.67192 9.612134 9.442279 12.03233 4.218934 3.228724 20.07518 24.28674 10.20989 13.07094 33.29746 7.017439 14.1967 9.030186 10.7486 5.957595 51.60009 19.48368 19.21052 68.55022 8.55619 8.934351 5.203035 36.64819 43.28439 27.73277 44.81187 3.805469 30.52495 32.96885 6.780662 9.928754 36.85072 51.74496 50.14608 16.71754 7.962524 10.35721 22.79508 7.040041 5.973334 3.222561 44.43303 8.963513 15.03942 24.30837 14.30833 4.71743 27.00316 32.03382 13.25314 15.50884 16.93217 32.52405 23.93028 15.73175 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 14.81377 30.99415 61.91834 20.17659 40.7961 58.28337 3.621134 8.849301 53.04542 15.09461 7.91859 14.52248 3.20698 20.32554 46.03925 16.46305 20.33784 11.19771 7.305837 20.69687 23.86017 14.40618 7.495522 5.716039 11.34671 13.09625 7.468096 43.76075 6.734587 33.8966 12.83578 13.78721 19.77436 8.350018 38.51239 15.76729 12.9425 7.836707 18.79749 14.36849 22.89919 11.09272 12.60105 24.99358 6.071695 3.145686 15.82256 9.410545 46.66245 13.48121 22.44139 6.487065 7.07601 24.14436 11.22098 22.07376 15.45463 18.75558 16.72168 11.08913 84.77655 9.993367 29.65689 3.772019 34.86765 17.84796 53.81927 100 29.85003 20.10002 17.64835 16.26815 13.96024 15.9456 15.19509 11.95066 5.30785 12.71954 21.76212 5.525136 19.17299 5.787015 12.16956 7.55853 8.804466 7.782159 30.46426 18.25525 7a1c7e74-2392-4c09-b32b-842c27c44fbb NA176001 (classified unknown) A176001 101 C20H50O6Si5 True False False 1 24.32293 34.02281 37.64762 57.2673 34.15737 38.43396 43.28792 66.2164 64.80747 63.06684 81.40415 55.08508 29.20016 20.87151 15.93115 22.96786 68.17953 69.22381 69.18531 60.06926 30.21892 62.75454 62.73686 60.68314 76.43758 46.83231 27.04901 20.11392 44.05557 66.99461 36.82117 34.33542 58.75683 26.01375 29.1489 32.35169 100 20.06886 62.00774 20.21949 42.14429 87.59176 55.19881 22.28927 53.70391 27.94759 53.61123 82.99632 64.18796 43.2591 24.0394 39.72758 21.09471 49.76999 57.81032 74.5795 15.23856 21.45891 14.38099 20.42471 37.15969 31.83668 71.12384 13.0534 40.68146 32.28863 30.91278 39.24408 20.28475 13.70572 48.42464 12.44635 63.63542 43.88795 8.136848 66.92574 25.85363 32.206 61.61167 44.4263 31.45663 20.21603 79.30802 30.22534 25.35675 059740af-f327-47fe-8fd3-89f91529983b NA A221004 101 True False False 1 3.637977 2.839397 100 11.88209 5.013818 6.867069 3.10559 7.74321 7.199249 3.416149 2.928128 57.73632 8.348816 2.440106 15.96549 3.637977 2.750665 3.50488 12.98566 12.7141 2.795031 6.175739 9.645327 5.918036 5.935743 2.972493 3.149956 2.795031 2.972493 59.67833 2.262644 36.53132 2.795031 6.97928 5.061313 5.570754 2.7063 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 17.17313 32.34514 19.42364 42.00978 16.65194 26.81761 22.0524 35.47202 31.58904 4.826052 29.65117 59.93133 25.68514 17.09929 17.90629 9.042854 28.95361 47.64317 39.48475 35.34498 58.31907 13.921 40.4337 36.18367 62.10074 4.329047 35.50105 40.81544 10.87646 11.84935 20.44651 64.80806 10.70574 37.33297 52.55754 14.1208 18.51523 26.8009 100 25.31386 51.68634 8.784861 46.35077 43.44387 24.86359 12.50188 30.4378 16.28658 36.53978 40.31307 37.67471 30.11005 31.45867 22.41102 11.67169 35.7626 56.34958 47.23434 9.640229 12.84988 9.590685 22.36617 18.25143 23.88398 38.65501 8.907824 23.65565 28.61394 19.02771 19.62401 11.45088 4.4691 28.2151 3.878043 25.4638 17.03203 6.918415 37.95063 10.46634 44.27809 31.48919 19.14479 15.86258 7.744494 45.69992 22.38704 10.19966 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 38.69762 11.43318 7.189294 7.55767 24.78686 11.92549 7.260491 25.80944 19.87577 6.151289 14.44398 46.77876 5.935937 43.80886 28.63977 9.316455 19.26308 11.81903 38.76566 17.40432 9.392484 4.135858 100 7.505555 16.95093 27.26294 55.6183 13.58431 8.097887 10.53978 51.96989 5.218782 8.332484 14.93851 15.9799 9.990778 9.694611 44.90056 6.709339 5.401785 15.88713 14.2077 9.798768 16.68983 43.97715 6.000642 21.43456 9.89456 25.2246 7.998668 88.75616 15.37297 10.20178 33.69033 11.19582 9.429618 9.465529 26.56495 42.26372 14.19367 46.31597 5.793582 16.93929 82.31014 6.734076 17.87676 26.59229 55.11385 19.9973 5.862214 15.11399 11.81656 13.4091 7.97608 5.976099 13.30917 8.506988 21.9904 7.508491 11.16814 7.327913 20.99619 80.48033 31.22571 41.22188 33.34854 17.82981 20.40114 42.76487 ee68d890-72e6-4ba1-9ad2-038c19d48620 Catechin Flavonoid M000832 101 (+)- C15H14O6 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 154-23-4 ChEBI:433829 C14079 2af502a1-c5bb-493b-bdda-9b1d727dd30a Catechin (5TMS) A289005 101 C30H54O6Si5 True False False 1 39.92061 8.088005 100 45.14702 53.52377 2.088677 2.01539 27.60334 31.24696 7.85143 15.92615 38.89396 13.9454 2.381825 11.18708 6.328039 15.71317 5.606449 23.6934 18.65079 11.794 21.08306 19.46768 19.57727 34.50839 2.418468 8.722618 13.79436 17.32554 3.700989 23.59969 18.19498 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 49.3956 68.09528 80.69836 5.338663 2.311289 39.79412 34.84787 5.006478 62.00964 19.1942 2.345005 16.04466 8.844102 5.371213 19.39951 4.881492 10.46858 13.63726 3.469831 100 44.67034 6.511586 44.55915 4.199086 20.76846 36.53844 57.64382 2.055895 5.126565 12.92702 17.95111 6.351478 7.104016 32.90665 41.34399 79a3773a-2d31-4e93-810d-9f040895a4ab NA A194006 101 True False False 1 50.79207 26.14052 30.0973 11.32638 22.04258 100 31.76612 39.12685 38.11852 5.932026 16.8649 31.52207 33.25161 40.95576 37.33298 39.84946 19.6773 29.43923 43.80878 35.49577 13.73352 29.0224 28.13401 41.34289 4.907349 41.43187 23.55047 15.87189 30.55257 8.002112 38.41602 9.815016 74.2272 50.03692 29.26647 45.01416 31.86145 71.65221 40.80703 37.83859 9.094842 54.49434 14.65297 8.500183 11.569 40.32526 26.25569 7.184022 48.25723 49.1392 68.37617 37.35643 59.67453 19.81497 14.89268 29.20875 34.87028 26.35167 11.02554 9.851066 54.09068 18.32743 32.21958 47.3144 39.70704 30.77263 19.53002 31.89467 5.579031 4.18143 11.77046 12.22596 22.42686 18.4277 22.49448 8.873556 51.26664 50.06892 26.80427 4.834854 6.059039 57.68576 30.87247 16.93834 bd653469-55dc-4409-8ae5-a49fd4373018 NA170001 (classified unknown) A170001 101 True False False 1 31.41164 43.67163 32.32177 37.60511 26.17294 36.66085 24.26779 57.79782 53.76268 55.13757 54.44442 51.59856 35.01123 23.37225 12.11658 27.23079 46.38925 66.02078 71.50602 55.88821 34.23713 46.66177 59.06597 68.10149 3.434751 95.07724 49.11134 14.74421 13.18525 31.92478 67.85033 22.36934 49.86702 63.92711 30.11327 27.25212 35.01715 100 27.35591 57.71779 16.87383 50.93893 87.03979 66.02209 23.6362 55.0144 17.58 35.4217 95.60925 66.71042 47.04533 35.59637 38.27933 17.82549 34.43087 59.777 53.02922 17.35571 19.05253 11.85018 30.25339 23.2509 24.0353 82.55364 10.51141 39.85828 41.40593 30.65283 24.82981 19.71607 7.956056 37.95222 63.48716 20.1308 50.3514 14.28968 43.66821 57.59991 46.39775 39.95628 19.30006 76.59634 29.40676 21.62235 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 0.7534572 2.037014 1.164116 3.663352 1.719351 2.39613 3.471473 2.970608 1.787975 59.13541 2.638771 3.768519 1.05124 1.161361 2.645789 2.405653 2.190722 4.055796 2.132417 0.8207695 2.629212 0.6597725 2.809837 3.593462 5.521149 38.31031 5.196538 1.684712 1.108599 1.920163 32.66978 0.4332716 6.396757 1.044736 2.233874 5.412879 0.6278242 2.123523 1.727939 10.05903 2.103356 5.445936 0.5365908 6.723291 6.439093 3.404286 0.8109553 2.09031 2.185636 3.268354 5.202491 1.432406 1.872028 2.662157 1.977499 1.583764 2.964262 2.342978 3.26862 1.694238 1.016503 0.4484879 2.070153 1.287975 2.960037 1.062968 2.592357 1.682079 2.018889 0.8929981 0.479423 0.7092758 0.7141425 0.7240523 38.88269 1.026432 2.212708 100 1.097377 1.381883 1.315461 1.287576 0.4923257 2.612755 0.5747994 1.9151 3.121876 1.403385 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 0.8069249 2.262812 32.94965 1.593217 2.34656 1.034221 2.869263 1.215856 1.816231 2.529288 1.818292 3.20734 54.41048 4.427946 100 2.510242 1.430051 3.289443 2.186033 6.417781 4.889764 4.114578 4.583065 3.407264 1.146367 4.325958 3.349711 4.041593 1.151205 1.223661 1.290597 1.173709 1.616878 1.387111 1.252064 1.387111 19.70847 1.182891 35.3424 3.148754 1.544244 4.147852 1.42545 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 70.67996 65.61991 49.35599 50.68862 23.51202 71.24303 27.80866 56.7823 84.79832 53.31382 39.79496 13.3995 36.52437 26.14639 84.39333 88.71101 37.44744 25.12717 76.13458 92.50603 30.66066 42.31442 34.74461 22.25503 40.8763 73.42615 21.30177 43.12429 35.91227 61.28363 34.26675 49.79014 100 28.22039 50.93055 39.477 40.02795 21.48239 74.32194 23.33942 23.27168 28.89847 21.50037 31.08276 47.12713 16.86955 35.69383 24.97948 32.02685 25.41681 56.09832 20.86482 52.52337 47.99082 80.93455 52.06927 66.25525 37.12834 42.67456 70.50703 21.00592 26.28136 93.34172 23.4683 59.57542 67.08947 67.56093 58.433 29.73811 36.75901 76.7055 23.81096 69.38319 34.00422 53.43636 82.73128 17.08075 54.89811 23.4014 46.0035 19.26999 17.21225 22.36705 29.69273 72.5246 9b9d25d1-bacd-403a-8bfd-5f1befd8b9b3 Threose Sugar (Tetrose) M000464 101 D- C4H8O4 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 95-43-2 ChEBI:28587 C06463 99643ee2-a1e2-4e57-a683-ac52c6348984 Threose (1MEOX) (3TMS) MP A147008 101 C14H35NO4Si3 True False False 1 15.9202 0.08748228 7.415147 6.787683 0.1007707 0.08345037 0.1085223 0.1118444 100 13.43162 0.1018781 68513255-fc44-4041-bc4b-4fd2fae7541d Glucose Sugar (Hexose, aldose) M000040 101 D-, pyr- C6H12O6 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 50-99-7 CHEBI:4167 C00267 glucose 13d31296-ea78-4bca-a547-af2ae03e32ac Glucopyranose, D- (5TMS) A198006 101 C21H52O6Si5 True False False 1 16.48296 9.429795 15.789 38.45198 16.41793 45.16918 9.73218 13.61622 22.01276 18.29108 64.37339 15.24259 14.15829 19.67028 25.85839 9.365746 31.47949 16.5892 70.72178 10.26165 24.71556 12.28299 31.2382 19.54666 22.90626 11.76652 12.92125 16.47169 6.482996 27.62794 5.684266 20.57985 12.96965 3.414777 37.95665 8.174415 14.23024 38.64824 9.857959 15.59083 22.63145 7.822651 11.85867 20.42834 100 60.52874 24.38295 16.01744 19.53497 27.97052 14.72198 12.78938 57.02471 22.58058 14.37687 8.692467 21.6043 21.62177 14.39027 7.247836 21.01321 20.00456 14.92304 19.45696 16.29531 13.21357 30.51156 26.5793 10.43947 32.04847 20.15487 23.94674 3.770321 20.24469 4.551069 5.806375 7.914518 17.53499 21.78481 10.68855 25.35072 10.51215 5.899828 67.91496 9.678203 13.98977 23.62833 10.23481 3986a1be-a670-4b06-833b-e17253079fd8 Ferulic acid, E- Acid (Phenylpropanoic) M000009 101 E- C10H10O4 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ 537-98-4 ChEBI:17620 C01494 ferulate 0ae47e69-3fa6-471b-bfdf-af84e4d3201f Ferulic acid, trans- (2TMS) A210001 101 C16H26O4Si2 True False False 1 2.34782 2.781014 1.67822 3.080029 6.782652 6.952087 59.41384 1.550529 4.84765 2.382002 4.493993 2.249627 1.550529 3.114046 2.054232 2.706077 2.553813 1.222182 2.572054 51.07476 1.240423 2.783398 4.122426 42.82845 3.79186 2.662362 1.605254 3.734999 4.052173 2.206407 3.125632 2.875924 1.550529 2.211091 3.034425 2.506163 2.655955 2.065076 2.101394 1.130974 1.838863 1.276906 5.00591 2.261948 4.400898 4.290871 6.205413 2.694573 1.422838 2.712733 1.67822 46.35773 2.733769 100 2.527934 2.352504 1.112733 1.988325 2.414213 2.869839 2.306405 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 43.37513 27.02947 29.67977 46.70267 59.82767 30.81207 16.74992 28.91014 35.81342 28.12972 45.50989 100 31.6992 48.77158 44.91102 19.51757 37.76548 64.10999 52.79016 84.6257 47.68639 32.71566 70.58875 33.26464 24.4807 25.99404 69.884 43.42113 49.15287 45.76722 66.86639 18.22266 25.52014 65.02837 23.17164 37.84528 21.16539 54.44384 14.24754 21.69946 61.20371 59.27159 33.7621 56.36691 80.00791 34.96416 26.97799 14.24507 55.12944 59.48788 41.11385 16.18817 47.87267 61.89036 52.19228 67.11591 15.59316 45.79408 48.50961 13.0871 45.38223 39.87214 31.5329 28.33139 57.47073 31.29183 55.82004 19.27963 33.13462 42.02076 31.85889 71.03402 11.48027 46.49463 44.48343 37.2356 69.76688 72.1188 26.72096 50.83838 32.72872 26.7937 83.2934 11.04863 50.55531 51.88032 14.61399 66.97782 42.67744 71.19986 29.21325 81.08662 28.06939 50.10701 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 55.74186 4.737391 18.32161 7.496646 5.652948 14.10415 48.51237 16.47075 24.55644 81.43939 39.78319 8.577228 21.26341 46.03975 6.090097 76.59491 8.875454 7.320394 33.7795 73.23344 10.06121 31.16884 8.90904 11.33453 4.659668 56.62879 48.26423 7.751441 26.48325 8.730371 57.95454 9.772141 6.209165 61.8643 9.490705 6.170376 45.18907 7.698928 5.268969 7.011082 4.400951 4.234471 22.40302 4.199835 59.72902 30.93308 27.31004 10.78685 5.35598 5.175412 60.69323 28.83818 24.07834 5.661896 4.573535 55.6437 6.053101 8.252758 5.665734 45.81903 9.747223 4.739037 5.441999 28.74707 4.739863 96.95834 5.535597 18.18657 5.588286 21.23178 6.976303 29.80684 44.58126 18.53795 52.46212 76.17975 33.78983 100 13.91709 28.11931 4.236973 29.21834 50.56188 29.91872 19.11912 37.69111 4.398706 74.68327 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 59.01713 53.20498 72.58957 38.70845 56.16792 89.72165 75.27917 75.16293 85.95383 39.28022 35.24839 60.72659 52.26275 69.01187 40.77625 59.90227 65.12583 50.13514 62.20521 82.6557 69.33739 44.18646 51.47132 62.89664 61.99151 23.83687 37.08942 78.65189 63.31931 48.56868 52.77617 24.61996 42.95548 71.68565 42.98831 80.13471 79.48351 52.30729 47.30202 52.63339 100 66.06532 59.98849 37.72333 48.94479 45.50357 25.2963 20.66477 40.49723 73.68417 49.84246 23.95593 30.81364 87.13278 74.90268 60.65315 53.58683 55.58431 50.17418 17.82958 43.65697 77.33697 67.11401 54.91125 38.70416 42.02094 70.83956 18.60087 58.0639 67.66792 90.63662 46.73172 19.74393 62.39605 46.11882 58.63886 40.65356 40.14153 42.95848 45.37272 25.06192 66.92124 76.08933 31.10754 70.09333 41.5011 64.60253 78.46423 60.94466 26.68235 32.0624 86.83562 55.41497 42.42736 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 46.58248 65.70766 45.44045 53.55963 46.0288 78.42181 83.97664 78.15229 97.84225 59.37449 66.29841 81.31154 45.66013 100 41.60283 94.62183 98.44445 64.04929 84.97768 76.1275 64.83049 45.11809 60.40307 72.1954 80.19939 54.2866 47.39682 72.45152 46.35357 43.41131 56.66558 50.13939 47.31444 55.99193 45.16748 45.22833 64.02474 45.20288 72.27275 44.3054 72.13947 75.38654 51.19773 47.05349 51.89262 69.56789 50.76535 56.70501 57.26612 53.22184 46.06737 48.44685 52.82154 63.94898 70.01985 69.22198 70.22739 44.99603 44.64544 46.91339 45.97569 74.12076 68.69368 68.67368 44.15886 70.81612 64.28053 45.235 48.74422 73.18756 99.90055 45.42057 63.27329 52.14864 42.02053 45.3877 49.00897 67.98044 47.05062 48.9347 62.62034 52.01177 76.00627 88.30938 69.75519 42.48392 77.19582 56.01222 45.59071 52.13556 45.81339 65.94439 55.2289 47.78479 3dd5cd2f-352d-4acf-accc-b5b6d7bac5c9 NA A143002 101 True False False 1 47.40595 46.08218 38.96322 69.52657 55.52092 62.09912 70.83476 64.47168 54.40077 63.95952 65.53782 99.26505 60.23783 56.3463 51.5531 46.50196 54.52168 77.05862 80.93701 56.50554 41.92158 53.48566 54.01969 67.05582 68.75534 79.73022 48.05826 84.13329 35.36488 58.13339 53.40595 46.28801 41.86752 65.4236 38.18694 34.24191 66.79713 36.78787 60.57891 31.10855 88.38815 54.6652 60.70015 49.96084 75.675 100 69.9333 66.60793 55.43286 60.18658 56.00228 62.61514 68.06607 78.71619 73.38123 81.14796 52.17321 54.90984 46.1412 62.24956 60.64529 41.12776 64.10109 46.3725 42.55196 46.89079 41.11934 62.23635 61.457 66.54931 63.35706 65.70236 68.80177 47.05437 40.46967 38.90601 46.46164 44.63748 35.3962 36.72471 45.17021 46.8255 67.57807 66.62366 54.34604 51.79493 39.29277 62.59283 39.5611 70.10085 46.41505 76.70714 65.49445 48.0061 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 38.22065 57.0176 50.71965 50.3349 43.2523 66.35496 74.28539 72.09015 81.67431 15.85075 62.14055 81.06114 66.39767 41.22192 39.30121 19.92512 31.99601 64.3363 94.92578 83.79241 60.21505 28.4844 66.83521 64.76624 73.45276 10.27483 11.37582 88.3468 46.97708 45.32373 25.43773 8.318073 40.82643 63.58781 36.86915 45.3918 62.28161 36.0806 38.5732 44.95305 100 39.0836 56.2677 17.65886 48.39211 92.15691 61.89005 6.316235 25.92004 59.02802 43.80166 6.380826 58.30819 90.06361 71.08906 54.1032 52.34929 45.43112 29.45254 3.463572 51.42257 57.65628 64.47408 28.48697 32.58638 18.1149 38.39233 6.295023 55.24544 59.64359 97.71909 22.77875 3.684879 60.57991 48.5035 37.33201 35.98475 25.84993 15.15996 53.18103 11.73079 76.17551 61.69825 16.37475 65.95837 41.92198 49.07842 67.27213 48.05298 42.64137 18.35155 97.82772 51.49779 34.61578 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 0.3762676 1.971339 0.2761982 0.4941857 0.2492524 1.660281 0.7862067 0.6524669 0.9223828 46.62991 0.3706017 0.6381428 0.5115441 0.1895478 2.92729 0.4070112 0.4754944 0.580758 0.3226566 0.18684 0.6610385 0.6658164 0.6733432 32.604 0.9908761 13.48392 0.2275107 0.1841321 40.11317 0.18684 0.4774987 0.2194665 0.8848678 0.1678852 0.3264721 0.2346468 1.067075 0.1462226 0.798331 0.6848037 0.8205042 0.6187611 13.21013 0.299632 0.3874017 1.01872 0.657311 0.8301545 1.038842 0.3788766 0.2798767 0.3860765 0.3327359 1.118314 0.323672 0.1462226 0.2139182 0.8105855 1.003157 0.2951729 0.4532332 0.2945875 0.2375904 0.2247495 24.18262 0.3444755 0.5857887 100 0.2827855 0.5880032 0.4460705 0.1814243 0.6773683 0.6054444 0.3544988 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 1.953943 0.788401 0.3182254 0.1191615 0.1759508 0.6907994 0.3759202 0.4308543 0.5396892 88.83819 1.527987 0.1101492 1.281281 1.022051 0.2304579 0.529136 0.1411913 0.1326798 2.397722 2.556229 0.2378026 0.792565 0.436665 0.4439846 1.490158 57.92125 2.565134 0.1958054 0.2029276 0.351736 66.96851 0.3676201 1.730777 0.3152992 0.1947639 1.3895 1.646373 0.5898712 0.5186955 2.030385 0.7627721 1.839916 0.5157902 1.788758 1.852986 2.137397 1.155047 0.37293 0.1939084 0.09813297 1.831098 2.037718 1.888416 0.8441706 0.3315782 0.3802218 0.09462822 0.2072809 0.2019123 0.2710379 0.3614604 0.2387122 0.9011723 0.2836397 0.3200167 3.190115 0.1812456 0.5007699 0.4706123 0.39685 0.3623031 0.5944676 0.1507042 0.4059998 51.45619 2.22725 0.2712354 100 0.6893892 0.1872537 0.2378485 1.601561 1.61874 1.717775 0.4054533 1.939326 0.2401015 0.4719489 857a38d2-86d7-41f1-bc3c-dadbc19cf9dc Maltose Sugar (Disaccharide) M000048 101 D-, beta- C12H22O11 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 133-99-3 CHEBI:18147 C01971 maltose ca86037d-7f24-46eb-868a-c23cda03a45a Maltose (1MEOX) (8TMS) BP A277002 101 C37H89NO11Si8 False False False 1 45.9292 1.802189 32.08147 0.5736551 38.99972 0.7684814 0.714363 0.8619974 1.275219 0.9565846 0.952484 26.87007 1.231972 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 67.0462 1.516634 100 37.90586 1.223092 1.277675 0.9420583 0.3545381 1.247554 20.72959 21.86418 1.443249 0.2583063 05bc1ed4-187e-41db-afa6-c4529b8fcfa3 NA A288003 101 True False False 1 0.4727556 0.5780512 0.4678819 1.169705 0.4532605 1.217418 1.078961 1.084503 0.8724047 45.06543 0.8431621 1.017941 0.9601325 0.8431621 1.423141 0.7359392 0.6092212 0.9942122 1.282338 0.4581343 0.6450038 0.8081023 1.452383 1.223316 0.8690757 24.31609 1.284979 0.6872015 1.081977 33.69335 0.3704065 0.8741227 0.3606589 0.6618706 0.8931894 0.9113949 0.3021737 1.342383 0.6140949 1.227507 0.2924262 0.8839993 1.900811 1.061931 0.443513 0.9646315 0.8382883 1.096326 1.36418 3.304584 1.220413 0.5302196 0.8918998 0.4093966 0.7151651 4.658135 1.099583 0.5653573 0.3362901 0.4581343 1.496702 0.9137076 0.5799785 0.8529096 0.6189687 0.4630081 0.5897261 0.3557852 0.3997841 24.28366 0.4191442 1.242913 100 0.6628326 1.155083 0.6673175 0.9211424 0.4479739 0.887026 1.108992 1.19759 0.4093966 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 16.1945 12.97472 48.63508 19.68222 72.17166 99.47858 20.88541 31.94787 95.54817 64.47862 23.29012 28.72482 16.56682 14.30096 84.3295 6.529644 17.9965 29.05118 34.29522 23.51465 22.30992 9.882018 30.82662 22.87223 29.28378 61.06917 34.49829 13.22046 7.391088 36.7676 63.24034 21.01889 36.95639 2.663153 19.52727 35.0781 10.85422 24.86617 9.871042 54.56683 14.12113 24.87391 6.14217 32.57654 43.27636 19.68021 1.985262 11.95194 24.20494 95.90829 14.98746 36.81666 28.33375 35.17115 15.53739 20.36752 4.425774 15.38976 19.23981 24.01743 5.396551 45.66728 12.39149 13.58328 8.522257 100 23.94075 89.95055 72.91597 11.06529 19.30301 16.37148 8.136783 2.282961 20.50733 22.59177 16.66266 28.39923 80.14462 31.60507 7.26234 15.0317 26.18198 10.53437 17.51184 5.574761 38.05806 96.96204 3.628672 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 7.575013 6.502854 6.530843 42.08695 17.52367 15.09754 22.3395 34.65693 10.48813 4.153519 45.90205 43.86398 19.73056 12.11312 21.95778 3.249097 8.750695 49.53506 50.8299 13.49398 13.48009 10.74552 40.35323 31.88556 55.07155 4.258615 63.4806 8.757031 10.27277 6.992371 1.723187 7.672231 69.5772 1.730854 13.81612 56.29051 5.014824 34.24312 6.086582 100 6.34596 48.9809 5.8279 61.08823 74.61707 48.04462 13.14045 43.35766 22.51402 31.58481 67.5546 39.50447 44.55497 7.857092 29.0567 1.864463 28.3672 11.62797 52.45829 3.388023 3.031921 4.655782 6.698338 12.35418 27.3675 11.96934 24.1304 7.524093 6.179797 18.35991 6.867494 8.295856 0.9130989 16.0027 1.634742 8.87323 20.87822 4.210527 16.35201 8.73446 12.00464 32.52594 9.07803 41.19882 7.313343 50.93385 30.57553 1.606795 12d39077-7a6c-4ba8-9ebb-cfff87cd9770 NA211001 A211001 101 True False False 1 25.67525 28.27872 26.31191 18.80754 26.55435 37.76221 32.6636 40.69285 43.94208 13.51903 13.65165 25.5491 48.5808 22.16372 25.44954 8.552685 17.20888 24.09562 58.24407 53.21701 25.02769 16.22965 21.08352 33.11194 57.0878 3.606661 76.27289 20.37801 16.18911 13.05112 3.477699 14.50521 65.39493 12.93651 25.32842 56.85067 20.94898 14.20587 23.46648 100 18.52882 56.8783 8.703995 46.56623 26.18791 14.9039 11.18359 36.63365 26.9276 14.39544 74.62636 65.8877 39.18291 22.75812 20.75421 10.59404 17.04496 26.61361 43.26655 11.30491 15.03835 6.9082 21.37281 32.31641 37.6916 55.16489 7.941378 35.13207 25.74652 16.90242 12.81253 9.230727 4.422248 23.75244 12.91343 41.8423 27.23885 7.99117 29.58912 14.52983 18.99082 56.26491 27.93432 7.047841 8.930287 89.39447 32.30962 15.30396 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 8.925026 4.204747 9.043163 11.99127 8.227667 20.97581 13.91691 30.9793 10.16013 4.806643 58.13318 16.1402 14.00746 20.08095 22.53268 1.43569 3.531974 8.854368 18.43356 16.4225 7.252947 17.54021 20.99239 39.07177 13.27829 9.585538 93.59559 3.482639 4.570828 3.976993 19.39785 7.27368 10.13134 1.845472 7.2077 18.11958 6.351235 24.49349 6.448153 24.13996 4.53161 13.243 9.65632 15.61264 100 90.91701 17.78162 14.51368 18.17416 16.73175 85.07989 16.62651 21.52902 4.759795 22.50775 1.2409 12.76535 8.844573 17.80109 5.154531 3.068733 3.66123 14.55729 14.834 15.44539 15.6003 9.66307 6.016715 7.532573 3.872418 8.078376 0.9761747 3.896318 2.226449 15.31723 4.303527 28.32365 7.971579 6.352157 10.43869 11.53422 7.849333 54.76381 9.475883 17.75136 19.84866 2.183521 f4443374-bfd1-4fe5-9b7e-27b5ed4e590d Siloxane M000870 101 H6OSi2 InChI=1S/H6OSi2/c2-1-3/h2-3H3 ChEBI:48141 3e37cfeb-3282-4590-86d0-d30a3a0ef1ac Siloxane A104001 101 True False False 1 20.28029 25.41076 20.7269 26.54761 36.68639 17.97344 23.88491 23.26808 33.34755 14.77127 29.65859 55.8277 14.45901 39.72827 20.50199 17.89303 33.84722 51.08714 35.3575 49.22924 33.56828 22.45829 33.18574 16.97255 22.33128 20.26986 31.25444 22.70694 36.86909 32.40221 34.15527 9.665744 16.97422 40.08266 13.07 24.01039 16.62797 32.03307 9.840596 10.32901 33.62119 35.85081 19.82016 37.93063 40.65399 15.2245 11.32263 11.99151 41.30782 36.69576 23.10414 12.45371 17.61955 37.73189 29.94001 24.44242 14.52909 24.98747 40.53242 12.03678 26.51768 21.04202 25.19545 22.29779 36.08586 28.88761 35.46131 11.99642 21.8185 36.4479 30.18963 35.04452 8.084933 30.05994 27.49146 24.52604 43.365 59.08813 20.11109 37.72613 18.74502 19.83289 100 7.228381 32.69612 35.3658 12.67176 45.11736 25.59322 33.2329 17.34067 44.30431 15.07845 37.20424 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 38.92194 31.98988 19.20257 33.13249 34.21907 22.47062 23.52036 42.24601 46.67378 19.53278 40.76361 100 17.76102 65.47608 39.86055 23.9489 48.24365 47.76394 64.83647 73.11559 39.73516 22.4708 79.82952 18.96478 30.92657 27.20961 79.45061 29.6225 15.36697 30.17867 82.35651 14.81478 20.99117 41.58751 19.3745 33.49184 17.78268 45.2258 10.27481 11.69866 56.00664 54.09077 23.27339 51.8453 69.03551 22.01429 18.0081 10.30303 38.60135 48.17007 26.98279 14.84039 49.8347 58.1582 36.75116 53.57948 16.24649 30.73088 44.15812 8.19664 40.64687 35.8653 32.06633 47.58263 79.0917 37.12634 56.79261 20.49016 20.93391 43.94473 43.71067 66.19662 15.67363 37.83749 29.81047 32.42895 49.20588 47.39801 15.94535 32.47167 44.67259 24.11878 59.77721 16.22313 43.67518 43.671 15.98476 62.68595 30.61853 57.7219 25.57659 73.84395 24.44304 50.06532 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 12.52865 3.661064 2.882328 1.68417 2.989843 6.889121 5.623278 8.198792 3.918208 46.97975 2.566878 1.181049 20.76499 2.138817 2.821204 2.214388 0.5489202 1.065277 50.55558 31.40863 0.8862456 2.131989 5.085929 6.641963 23.53337 30.41224 18.52665 0.8991097 2.848273 3.276807 20.88606 2.775016 98.0936 4.038815 1.096659 86.16831 10.95652 3.28179 1.841501 100 1.498508 71.96591 0.7654265 59.4117 5.760973 2.846259 1.449462 9.231655 1.965583 0.6991095 14.43832 57.96244 23.0142 1.84726 4.408755 4.310365 1.006721 1.017936 4.041838 3.672269 2.179081 0.6806878 1.727102 5.788453 3.041985 59.63899 1.187153 5.042308 2.233167 2.427867 2.86541 1.031484 1.341898 7.407359 30.45492 23.7288 5.054175 49.27008 4.039504 2.592494 0.7798219 46.56754 15.61103 2.180127 1.35793 51.35991 3.687504 4.606701 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 37.15319 25.92828 25.42192 88.46851 94.7031 45.05064 93.25442 53.56594 50.28202 5.623065 63.56223 88.85121 66.97988 41.28194 90.39554 4.267165 62.67257 88.46851 57.96287 63.53831 74.98889 31.53503 61.80174 52.7839 57.31466 5.691156 56.51509 57.11875 80.27343 18.71383 3.750338 33.17442 67.29459 2.771276 82.03526 85.22913 22.81197 68.63921 25.99188 54.34697 31.87131 66.60443 18.33061 67.00848 57.03429 54.09671 36.66239 67.71769 90.84531 96.37518 54.46177 54.80177 55.36362 34.32765 84.9308 2.946608 96.21207 73.92718 80.02844 3.662806 11.77624 15.21773 32.58167 100 88.6336 60.87762 91.2743 30.3783 26.276 39.93187 25.53962 28.83951 1.55426 32.42731 2.424003 39.50048 94.22138 5.225118 41.76535 79.18332 64.82363 65.5713 39.24356 67.19296 20.98778 53.26213 65.71809 2.844767 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 55.115 31.84221 39.34605 48.98856 62.30655 47.5723 21.85301 27.7629 35.72787 42.71036 49.82516 100 42.59497 54.01609 46.88138 18.83752 39.27561 64.58794 51.53217 90.65189 53.5295 46.5014 74.10241 41.58726 30.55391 91.27263 58.82132 56.59234 55.3061 71.79306 29.10007 32.45261 71.77608 30.92804 47.46019 24.0517 68.40875 14.32469 29.68022 73.98103 68.97475 45.72332 72.32078 88.39835 50.4372 41.81297 63.70528 62.01062 49.78934 46.2079 81.54566 60.16149 76.26128 17.37895 49.26963 66.19135 48.00663 43.6695 26.69849 29.75687 69.48323 33.02627 64.40648 40.51508 42.18753 32.07294 76.24528 49.40428 53.49456 46.94683 84.01903 89.91266 36.36031 57.01641 39.55254 40.99255 98.66279 12.0191 66.67673 61.49608 15.70041 80.90022 48.92027 82.98072 42.4174 96.3851 37.42903 63.10286 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 9.992291 9.830333 16.83896 98.17775 23.33179 10.56637 36.10618 9.528741 8.523015 10.55163 25.99048 8.963262 10.37526 14.0866 29.86147 86.05221 43.63792 9.658811 20.05772 8.881874 60.40749 16.14371 9.396967 35.39485 9.764228 27.85741 10.24884 21.74606 20.25353 23.31223 8.844911 8.463202 12.13346 35.80462 17.61668 34.45555 7.788802 8.699696 9.576265 9.901019 10.09944 8.818692 27.69779 14.69666 10.62306 16.61192 8.898765 63.94088 10.76614 25.27941 100 27.69578 15.28305 7.942325 21.84298 10.90268 18.6163 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 8.796904 11.13806 5.755051 2.029818 3.571091 10.52592 2.435737 7.033577 9.540582 100 7.842318 2.207312 4.002831 5.391102 3.426409 4.749671 3.276724 2.311141 6.564027 11.8845 4.833819 4.903824 4.760483 6.974727 16.20703 49.6233 11.4853 4.140733 1.016286 3.973592 42.87723 7.060784 22.7965 3.297197 5.379069 21.17391 7.888338 6.492905 9.117455 24.93653 12.75692 17.82681 3.120736 23.85901 9.449207 9.73389 4.636858 6.233059 2.675362 1.782429 10.44074 7.438512 7.411527 12.58584 6.877136 3.744507 1.399637 5.07094 2.496627 3.454672 4.686524 3.885846 12.05827 2.345075 2.386607 13.81975 4.098495 5.571733 10.01359 7.118179 7.517092 2.877617 1.805783 7.942969 39.73137 10.0123 1.384048 72.16326 10.68738 1.394068 4.05523 4.638661 8.670669 9.651351 3.640739 5.684769 3.134572 4.967565 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 22.8113 17.27335 8.759271 26.94562 14.70461 19.7047 13.18306 30.50374 17.57937 25.61433 38.49579 41.7416 29.32986 18.8891 12.81871 8.287929 17.54138 32.66719 64.11436 32.22379 23.379 10.35662 28.35602 36.25254 91.56765 14.18033 60.33093 15.7025 6.239862 7.759549 12.6716 12.3044 57.08336 4.454456 22.28565 48.77305 16.3158 23.17245 14.99538 100 24.12875 51.08371 8.292557 54.84381 62.26026 34.36291 13.27322 25.42412 12.16796 29.19174 58.48467 50.07906 59.56496 18.3829 18.78867 3.993534 27.14355 23.70291 31.0923 5.032763 6.97881 9.297941 21.69004 10.57985 14.61882 43.60795 13.69166 13.02652 16.79554 14.8056 9.47615 11.85525 2.731827 14.25781 8.490763 29.0737 10.51597 18.59494 20.77453 6.320454 16.31177 44.81043 17.91391 38.91225 7.491438 69.7615 16.89488 5.74478 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 34.67033 2.757758 30.6624 34.89246 11.55477 55.16046 78.75542 45.00388 32.43277 67.21405 42.4987 27.76897 10.3901 82.73299 18.01688 78.20124 50.82517 79.43772 59.81031 82.8543 71.3561 28.55698 57.64227 68.94577 87.43926 60.33101 22.88677 100 55.35585 19.43137 67.27923 99.12151 67.61931 12.5852 69.27446 11.26698 70.88718 52.83335 22.38413 25.28146 24.87686 9.501667 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 38.74595 32.88718 27.82845 39.84932 53.20055 25.09693 19.48344 31.47993 41.36523 21.45706 48.9004 100 23.63248 53.75906 40.28666 23.11928 44.81327 54.84198 54.40863 80.97533 40.25335 25.70279 73.8101 23.65517 29.56529 84.91019 32.82151 48.80756 41.76625 74.53313 12.09233 19.33733 57.60981 18.66961 34.05422 22.54936 60.58917 15.59127 18.15448 54.5619 56.35017 31.74116 49.48086 73.10197 27.75261 18.81308 52.70394 52.98372 34.78766 46.98332 60.66821 39.27679 60.02512 19.64999 36.80916 44.70402 39.43384 36.35825 31.81754 34.86387 61.20923 34.77474 57.58313 29.12216 45.88784 34.9055 73.4559 43.03881 34.06329 40.67733 63.91077 71.93522 20.65269 47.8442 37.47244 25.64254 74.89552 13.4142 47.40456 45.28314 17.88796 64.7815 40.3825 64.13271 25.93594 72.574 21.23101 50.65268 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 4.864434 24.79573 100 54.19007 4.30622 49.79045 6.30063 84.14445 23.30311 31.75676 47.00866 34.32872 36.03709 33.0676 32.26727 82.12922 35.23524 87.70477 6.190882 6.930693 50.27753 28.35165 79.19258 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 63.68473 77.66435 48.61395 51.2401 46.44073 92.21731 90.84453 87.43523 93.09852 79.43731 70.44151 87.47073 49.33846 88.19541 55.7802 90.32829 99.27139 58.42277 92.65833 82.77173 72.39725 58.84914 74.95037 70.56639 88.21659 67.30014 50.6088 75.38647 46.32557 43.84912 73.64127 53.40396 50.70145 57.89129 45.6211 64.97399 73.28234 45.21282 78.17593 46.44891 86.0233 86.4121 51.61166 61.68098 56.38223 88.30306 50.61758 65.81535 58.37934 55.14565 47.95914 43.04093 58.41794 76.14507 64.76405 88.96675 82.32825 45.98948 61.63316 42.42747 56.63303 72.64667 71.83551 77.98637 42.25625 77.86629 58.91893 42.28834 55.34673 79.83369 98.45515 60.90496 58.46835 57.10313 47.60976 54.57723 62.31964 68.00306 48.90768 53.5999 66.02161 62.19773 70.80362 100 90.29498 59.56531 80.5903 57.31487 45.67055 48.17147 47.84314 85.74213 59.69518 50.4426 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 35.50675 40.15984 22.73178 25.14515 20.91765 61.95049 31.04528 26.28008 52.04722 56.13779 31.17081 31.98247 16.29413 55.28312 32.85646 73.86427 58.66406 32.75182 28.05522 49.18508 55.83714 43.38898 35.28411 42.32954 21.77756 67.868 37.49141 22.34781 30.55601 27.887 61.64063 54.23666 68.71841 20.45531 47.05504 17.58151 7.275824 42.45419 40.22877 36.57999 10.75003 68.53959 12.25659 57.89078 30.81225 41.43071 36.93753 53.59366 86.15211 24.7127 20.48829 56.07818 31.05622 10.59756 23.19669 30.62246 41.31973 37.61106 43.7348 68.95376 22.18534 47.84903 6.104036 56.27224 60.73887 77.37757 60.33115 63.56303 26.01623 24.63897 37.48017 34.92812 55.74579 38.64544 65.1338 34.95954 67.58667 100 75.83443 72.03273 40.77108 38.03408 39.78423 76.85937 62.58681 28.87262 41.82203 12.70286 33.92648 53.11407 57.56052 15.16493 24.634 88.5638 Analyte to Metabolite mapping info