Data for ST003085
| Metabolite structure | All data | F1 | F2 | F3 |
|---|---|---|---|---|
| "1,2-Dinitrobenzene" | 10947972.34 | 10977390.65 | 3367119.71 | |
| 1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine | 8472898.39 | 5919510.30 | 312832.85 | |
| (.+/-.)-1-Amino-2-propanol | 312615310.70 | 337885789.90 | 725819.53 | |
| "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (1)" | 261668608.20 | 249226461.07 | 56566141.85 | |
| "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (2)" | 156545776.38 | 85271052.83 | 21641288.55 | |
| "1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (3)" | 63219459.67 | 55383811.83 | 16598092.34 | |
| "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin... | 245007743.30 | 235172077.70 | 40448811.84 | |
| "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin... | 136300154.12 | 105636639.59 | 15835546.81 | |
| "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin... | 42967533.70 | 45263037.89 | 3359743.98 | |
| "1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin... | 22231016.71 | 24794128.28 | 3773405.20 | |
| 1-(beta-D-ribofuranosyl)thymine (1) | 54374318.74 | 56968043.79 | 18453992.91 | |
| 1-(beta-D-ribofuranosyl)thymine (2) | 116601977.51 | 88717185.72 | 22177229.81 | |
| 1-METHYLADENOSINE | 125631421.47 | 114838129.22 | 2459698.70 | |
| 1-Methylguanine | 120698788.62 | 110835198.63 | 500448.10 | |
| 1-METHYL-L-HISTIDINE | 578960801.55 | 629694987.00 | 3883805.85 | |
| "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (1)" | 85566354.89 | 78721013.35 | 21809538.91 | |
| "1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (2)" | 35546171.01 | 30334527.44 | 1945233.81 | |
| 1-Nitrosopiperidine | 14885571.20 | 14659177.63 | 4886698.50 | |
| 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine | 9016492.24 | 3851611.08 | 129603.33 | |
| "1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione" | 116874310.53 | 122825118.59 | 5637872.65 | |
| 1-Piperideine | 5784207.55 | 7713518.24 | 448439.09 | |
| 1-(sn-glycero-3-phospho)-1D-myo-inositol | 9195064.25 | 8904969.08 | 181567.68 | |
| 1-Vinylimidazole | 485232110.98 | 393101238.62 | 53315932.65 | |
| "2,3,4,9-Tetrahydro-1H-_-carboline-3-carboxylic acid" | 27511984.82 | 32911557.66 | 3119526.38 | |
| "2,3,6-Pyridinetriol (1)" | 56608497.69 | 65830138.94 | 3139891.71 | |
| "2,3,6-Pyridinetriol (2)" | 17900589.49 | 18310423.34 | 5906206.93 | |
| "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = ... | 69011472.58 | 70892757.54 | 602570.81 | |
| "2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = ... | 115045867.12 | 137531096.30 | 745861.64 | |
| "2,4-Diamino-6-nitrotoluene (1)" | 55801979.04 | 44799445.66 | 4485982.58 | |
| "2,4-Diamino-6-nitrotoluene (2)" | 39015426.18 | 50514635.39 | 4311968.30 | |
| "2,4-Dinitrotoluene" | 60432778.40 | 70218018.90 | 2778566.76 | |
| "2,6-Diamino-4-methyleneheptanedioic acid (1)" | 3592787113.50 | 3268714625.30 | 174424156.50 | |
| "2,6-Diamino-4-methyleneheptanedioic acid (2)" | 119085517.29 | 105417072.82 | 6393228.46 | |
| "2,6-Diamino-4-methyleneheptanedioic acid (tail)" | 131603784.55 | 86252843.80 | 5395012.26 | |
| "2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose" | 22131254.55 | 24584042.23 | 4699960.38 | |
| 2-Acetamido-2-deoxy-D-gluconolactone | 575914710.35 | 508625078.43 | 20792385.45 | |
| 2-Acetamido-2-deoxy-D-gluconolactone (tail) (1) | 80065507.73 | 99956650.05 | 16645551.20 | |
| 2-Acetamido-2-deoxy-D-gluconolactone (tail) (2) | 95805428.37 | 87174291.16 | 20898341.23 | |
| "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (1)" | 414072691.20 | 319980001.77 | 39732027.66 | |
| "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (2)" | 184659759.82 | 179846697.45 | 41476865.60 | |
| "2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (3)" | 21150451.74 | 24884349.79 | 6838767.03 | |
| 2-Amino-4-methylpyrimidine | 149856908.57 | 173360806.85 | 9741619.24 | |
| "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon" | 28459656.56 | 34210267.85 | 6652905.06 | |
| 2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid | 5467906.63 | 6333458.96 | 1915255.78 | |
| 2^-Deoxycytidine | 123434062.55 | 104566370.55 | 1074520.48 | |
| 2^-deoxymugineic acid | 23432325.39 | 20032519.70 | 3157621.80 | |
| 2-formylphenylformamide | 195566500.70 | 226413522.65 | 2253838.22 | |
| 2-Hydroxycinnamic acid | 126611990.25 | 174530338.62 | 15242755.75 | |
| 2^-Hydroxygenistein | 27333147.24 | 11988141.22 | 829744.40 | |
| 2-Hydroxymethylclavam | 46616381.25 | 28690127.18 | 5880737.63 | |
| 2-Keto-glutaramic acid | 5009267.42 | 4699867.50 | 189954.15 | |
| (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-h... | 4519581.21 | 2376142.25 | 125929.18 | |
| "(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid" | 40517731.45 | 40145152.16 | 4845886.58 | |
| "(2R,6Z)-2-Hydroxy-6-(hydroxymethylene)-2,5-dimethyl-4-cyclo... | 12501903.64 | 9234270.52 | 1536358.24 | |
| (2S)-2-Amino-8-hydroxyoctanoic acid | 14167667.49 | 12965941.04 | 340085.16 | |
| "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]... | 376335416.73 | 421165902.98 | 48018155.11 | |
| "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]... | 144102903.53 | 150451320.19 | 9070575.88 | |
| "(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]... | 149887466.30 | 140853666.36 | 26198882.32 | |
| 3-(1H-Imidazol-1-yl)-2-oxopropanoic acid | 89762890.64 | 85940398.94 | 10873475.14 | |
| "3-amino-4,7-dihydroxycoumarin" | 2087293.26 | 2175859.05 | 266367.08 | |
| 3-beta-D-glucopyranuronosyloxy-5-methylisoxazole | 82372533.14 | 83241153.34 | 29228415.92 | |
| 3-Buten-1-amine | 245999638.97 | 270659726.98 | 10733372.39 | |
| "3^-Deoxy-3^-{(Z)-[(2E)-3-(4-{[6-O-(2,6-dideoxy-2-methyl-3,4... | 1027450.23 | 4243126.59 | 112557.62 | |
| 3^-DEOXYTHYMIDINE (1) | 85642388.84 | 84290374.39 | 23081875.01 | |
| 3^-DEOXYTHYMIDINE (2) | 121569777.88 | 93560711.75 | 12620625.08 | |
| 3-Hydroxylidocaine | 31787830.83 | 23183336.29 | 772359.67 | |
| 3-METHYL-L-HISTIDINE | 213459585.22 | 262423698.72 | 4089499.56 | |
| 3-methylthymine | 389183217.32 | 359922279.02 | 38230147.70 | |
| 3-Thiomorpholinecarboxylic acid (1) | 63217676.98 | 52142549.65 | 168287.96 | |
| 3-Thiomorpholinecarboxylic acid (2) | 86055448.91 | 63727956.01 | 266278.16 | |
| 3-ureidopropionate | 118563904.86 | 109786135.50 | 775440.05 | |
| 4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid | 17479067.07 | 17994463.98 | 960683.28 | |
| 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoi... | 1314307406.65 | 686239571.05 | 43060196.16 | |
| 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoi... | 600371456.65 | 491318110.18 | 47013277.54 | |
| 4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoi... | 125198499.05 | 109430736.39 | 4972609.07 | |
| 4-Amino-4-deoxypentopyranose | 153847435.58 | 167229602.42 | 37701262.35 | |
| 4-Aminobenzoic acid | 40389620.99 | 46387075.09 | 8839356.98 | |
| 4-Hydroxy-3-nitrosobenzamide | 19052519.99 | 23336566.04 | 6326470.35 | |
| 4-Hydroxy-3-nitrosobenzamide (tail) | 44064889.27 | 54908501.34 | 10782623.50 | |
| 4-Hydroxybenzaldehyde | 38161630.96 | 52617040.88 | 5011897.50 | |
| 4-Hydroxyphenylacetylglycine | 9347981.34 | 10970702.55 | 368402.05 | |
| 4-IMIDAZOLEACETATE | 57372630.88 | 52170385.13 | 16154677.06 | |
| 4-Imidazolemethanol | 116442608.17 | 88279322.09 | 13597015.96 | |
| 4-Methyleneglutamine (1) | 2658754858.75 | 2306524898.68 | 410835999.77 | |
| 4-Methyleneglutamine (2) | 449934615.80 | 504018748.18 | 46672749.58 | |
| 4-(Methylthio)-2-oxobutyric acid | 388631438.62 | 359166004.88 | 474385.08 | |
| "5-(2^-formylethyl)-4,6-dihydroxypicolinic acid" | 13641547.79 | 14115617.40 | 2306387.38 | |
| 5-Acetamidopentanoic acid | 23376121.55 | 23782117.33 | 2579231.52 | |
| 5-guanidino-3-methyl-2-oxopentanoic acid (1) | 18400337.73 | 16134038.11 | 213910.71 | |
| 5-guanidino-3-methyl-2-oxopentanoic acid (2) | 24869254.29 | 21683786.80 | 3170238.61 | |
| 5-Hydantoinpropionic acid | 64718260.84 | 60874603.66 | 9080403.66 | |
| "5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde... | 567629670.73 | 566493622.95 | 186033391.27 | |
| 5-Methylcytidine | 68285379.22 | 68962783.58 | 558432.85 | |
| 5-METHYLCYTOSINE | 44919642.06 | 45904472.11 | 6208180.80 | |
| 5-methyldeoxycytidine | 42778767.91 | 32580266.98 | 1517525.24 | |
| 5-Nitro-o-toluidine | 50668912.35 | 43991574.58 | 5601692.44 | |
| (5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-pr... | 152252294.93 | 112699961.94 | 6087621.19 | |
| (5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-pr... | 90215069.08 | 63422868.03 | 4535735.09 | |
| 6-[8-Hydroxy-1-(hydroxymethyl)octahydro-2H-quinolizin-3-yl]-... | 17407047.48 | 15805834.20 | 191675.53 | |
| "6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol" | 30798688.01 | 34891638.84 | 477244.42 | |
| 6-Methylnicotinamide | 57649377.96 | 69985344.97 | 7494071.55 | |
| "(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(2R)-1,2,3-trihydrox... | 36380778.12 | 36547356.88 | 11097691.75 | |
| 6-tuliposide A | 26108012.98 | 24168087.33 | 2922247.63 | |
| 7-Methylguanosine | 94611221.10 | 87403041.36 | 11179694.55 | |
| 8-Hydroxyalanylclavam (1) | 91996406.81 | 78435922.36 | 10855528.95 | |
| 8-Hydroxyalanylclavam (2) | 48442013.05 | 46814824.50 | 15479804.77 | |
| "9-(2-Deoxypentofuranosyl)-1,9-dihydro-6H-purin-6-one" | 25880754.80 | 24679136.23 | 416450.51 | |
| Aceglutamide (1) | 1386147192.33 | 1202283265.72 | 95688146.28 | |
| Aceglutamide (2) | 291589494.05 | 287918846.07 | 14712635.86 | |
| Aceglutamide (3) | 78760050.60 | 69791775.64 | 6495245.95 | |
| Acetylarginine | 36957122.81 | 37082511.73 | 240474.46 | |
| acetylaspartate | 11759699.54 | 12657590.47 | 768883.32 | |
| acetylcarnitine | 2578504027.00 | 2891754641.25 | 1324297.24 | |
| Acetylcarnitine | 58682060.65 | 66527146.23 | 1167905.37 | |
| adrenaline (1) | 61251795.60 | 79055622.18 | 751406.79 | |
| adrenaline (2) | 36221564.48 | 30382591.11 | 8135989.42 | |
| afegostat | 143872694.95 | 159284231.95 | 7548522.22 | |
| ALA-GLU (1) | 1972166227.00 | 1863601186.22 | 209455296.53 | |
| ALA-GLU (2) | 841012238.48 | 914843477.98 | 28479576.05 | |
| ALA-GLU (3) | 42350608.53 | 30564853.60 | 3942807.91 | |
| Ala-Leu (1) | 40713739.65 | 43678363.34 | 249848.99 | |
| Ala-Leu (2) | 17710823.47 | 19390222.09 | 254960.84 | |
| alanine | 1102558497.50 | 1123682167.08 | 13211195.94 | |
| Alanylclavam | 74110414.13 | 65662855.47 | 17287421.06 | |
| Alanyl-L-glutamine | 347208902.52 | 374360268.66 | 11261915.89 | |
| Allysine | 32009868.28 | 32960638.91 | 3291434.19 | |
| alpha-ketoadipic acid | 2188318.73 | 1869667.89 | 454549.63 | |
| Alpha-Lipoic Acid_unc | 62331210.95 | 37861694.21 | 416441.79 | |
| amobarbital | 31200830.66 | 33559747.85 | 671795.06 | |
| AMP | 22408299.01 | 18058094.24 | 139677.81 | |
| AMPA | 2191215238.75 | 2207286533.93 | 73846296.58 | |
| arginine | 6846866556.75 | 6740384542.00 | 207220947.50 | |
| argininosuccinate | 52046674.49 | 62327532.27 | 184521.34 | |
| Argininosuccinic acid | 1789613.06 | 1853588.65 | 179661.54 | |
| Asarone | 1954143.56 | 1732277.05 | 563806.30 | |
| asparagine | 75016276.15 | 119244567.76 | 808678.22 | |
| Aspartame | 37157587.88 | 52701516.41 | 133752.62 | |
| betaine | 18042768626.50 | 23234641117.00 | 244145269.63 | |
| Butabarbital | 67993991.55 | 42380294.73 | 5397513.25 | |
| Butyrylcarnitine | 354138865.82 | 383080044.95 | 1690830.01 | |
| BZ7175000 (1) | 327029133.38 | 375313008.20 | 44299676.94 | |
| BZ7175000 (2) | 83017444.81 | 69537247.55 | 15261357.39 | |
| C10 H10 N6 O4 | 14997996.65 | 14444910.16 | 5069359.24 | |
| C10 H11 N5 O6 | 7200093.04 | 8356185.87 | 1812552.62 | |
| C10 H11 N O7 | 11595781.33 | 12366265.92 | 3868484.44 | |
| C10 H11 N O8 | 28579788.40 | 28995842.43 | 9766131.61 | |
| C10 H11 N O9 | 19157799.66 | 19355140.07 | 5750898.79 | |
| C10 H12 O2 S2 | 55510832.36 | 30232883.35 | 395669.22 | |
| C10 H13 N3 O7 | 40455321.56 | 36431124.02 | 473469.53 | |
| C10 H13 N5 O2 S | 14840910.83 | 12188695.62 | 137545.57 | |
| C10 H13 N O6 | 143080435.43 | 141820032.25 | 67675835.53 | |
| C10 H13 N O7 | 63835878.58 | 63713240.63 | 18575161.37 | |
| C10 H14 N2 O7 | 30800308.78 | 27364722.32 | 5218468.63 | |
| C10 H14 O2 S2 | 14678574.86 | 14630482.96 | 4913560.21 | |
| C10 H15 N3 O6 | 33262138.06 | 35974466.37 | 487684.11 | |
| C10 H15 N3 O7 | 12380978.41 | 12496140.61 | 454458.03 | |
| C10 H16 N2 O6 | 133284250.22 | 108664651.66 | 26419252.49 | |
| C10 H16 N4 O | 14218019.59 | 23130346.54 | 19764359.31 | |
| C10 H17 N3 O4 (1) | 121929846.05 | 91388797.92 | 3251156.78 | |
| C10 H17 N3 O4 (2) | 16222259.71 | 12682392.11 | 401228.16 | |
| C10 H17 N3 O4 (3) | 15171916.79 | 17352960.03 | 658286.76 | |
| C10 H17 N3 O7 | 37819391.66 | 44073278.59 | 802987.27 | |
| C10 H17 N O9 | 129031484.42 | 118402207.40 | 36961360.91 | |
| C10 H19 N3 O4 | 51739930.70 | 50148527.88 | 342348.27 | |
| C10 H19 N3 O5 | 7313413.78 | 7931296.18 | 129794.22 | |
| C10 H19 N O10 | 29634249.11 | 31365200.93 | 7813505.01 | |
| C10 H20 N9 O2 P S | 13456762.68 | 17431232.63 | 143145.66 | |
| C10 H21 N10 O P S2 | 1610842.98 | 1102779.65 | 213225.53 | |
| C10 H21 P3 | 18633108.10 | 22414591.66 | 5831140.32 | |
| C10 H23 N4 O2 P S3 | 2523380.22 | 2279459.04 | 448948.31 | |
| C10 H24 N5 O14 P | 12936823.94 | 12415930.97 | 4007830.53 | |
| C10 H24 N9 P | 5733074.63 | 4777816.30 | 1628058.06 | |
| C10 H25 N6 O13 P | 5932829.76 | 5146712.84 | 567205.27 | |
| C10 H27 N4 O15 P S | 7833168.25 | 8362926.04 | 2474385.71 | |
| C10 H8 N3 O3 P | 2265308.50 | 5706606.66 | 256942.93 | |
| C11 H10 N10 S2 | 10728633.83 | 15835246.41 | 1186491.98 | |
| C11 H11 N7 O | 39405454.33 | 34669158.15 | 3533491.62 | |
| C11 H12 N6 O2 | 140371673.90 | 121936059.12 | 28698068.87 | |
| C11 H13 N O8 | 13595908.63 | 13767448.57 | 4062593.71 | |
| C11 H14 N2 O8 | 11514601.42 | 12120402.61 | 2803399.11 | |
| C11 H14 O11 | 17067563.59 | 14498190.57 | 3980594.22 | |
| C11 H16 N2 O3 S2 | 12230117.40 | 12647145.73 | 2846601.38 | |
| C11 H16 N2 O6 | 50134460.74 | 49643455.72 | 14644949.86 | |
| C11 H16 N2 O6 (1) | 32101569.73 | 29500459.39 | 8541994.41 | |
| C11 H16 N2 O6 (2) | 27029945.55 | 22387703.41 | 2378669.41 | |
| C11 H17 N3 O5 | 105335631.75 | 87625655.41 | 15941243.06 | |
| C11 H17 N7 O P2 S | 16769428.79 | 16615960.94 | 4993307.95 | |
| C11 H18 N2 O3 S2 (1) | 10933753.97 | 11022376.58 | 2589217.88 | |
| C11 H18 N2 O3 S2 (2) | 6755268.77 | 6774410.34 | 262403.59 | |
| C11 H18 O3 S2 | 40800706.62 | 39292329.42 | 13269689.85 | |
| C11 H19 N3 O4 | 27840250.36 | 27178783.43 | 837695.59 | |
| C11 H19 N3 O5 | 70061601.25 | 53836020.88 | 643804.66 | |
| C11 H19 N3 O S2 | 28099637.40 | 28248681.20 | 2289280.77 | |
| C11 H20 N2 O3 S2 | 34466088.03 | 26266150.88 | 1881246.97 | |
| C11 H21 N O11 | 142042329.12 | 145422526.59 | 39322375.31 | |
| C11 H21 O13 P | 49766860.88 | 51829873.02 | 16622729.57 | |
| C11 H21 O P3 | 6015763.53 | 6205853.77 | 1335166.05 | |
| C11 H22 O5 | 8099523.85 | 9546940.26 | 503856.41 | |
| C11 H23 N5 O3 | 32150931.39 | 22765062.14 | 235487.60 | |
| C11 H23 N O3 S2 | 37955780.75 | 35639297.26 | 10750248.02 | |
| C11 H23 O2 P S | 55334398.57 | 34178418.84 | 3547008.26 | |
| C11 H23 O8 P | 30300948.30 | 31133751.69 | 7792955.68 | |
| C11 H25 Cl N3 O7 P | 7338548.46 | 5943308.56 | 575520.79 | |
| C11 H26 N5 O7 P S2 | 18597942.02 | 18253562.95 | 5920715.93 | |
| C11 H26 N O7 P | 42302137.98 | 44936929.09 | 635747.67 | |
| C11 H28 N5 O12 P | 13137863.20 | 14656248.98 | 597373.99 | |
| C11 H28 N9 O4 P S2 | 3580966.39 | 3549195.92 | 813589.91 | |
| C11 H28 N9 O P3 S | 14446398.76 | 13353887.12 | 4327087.60 | |
| C11 H30 N5 O12 P | 7085904.99 | 6910268.66 | 1374501.65 | |
| C11 H32 N9 O P3 S | 6070958.34 | 5457214.76 | 943853.99 | |
| C11 H33 N10 O2 P S2 | 2928654.56 | 3135953.90 | 116523.21 | |
| C11 H8 N3 O3 P | 7831749.82 | 7147407.97 | 192763.86 | |
| C12 H10 N4 O6 | 13072021.36 | 12666739.98 | 208445.05 | |
| C12 H10 N6 O4 | 22112705.54 | 16480848.94 | 4207773.94 | |
| C12 H13 N O11 | 6124198.62 | 6532657.14 | 1744028.22 | |
| C12 H14 N3 P S | 11477932.97 | 10953570.46 | 3303132.92 | |
| C12 H16 N4 O4 | 22472856.01 | 16711250.59 | 827090.08 | |
| C12 H17 N O12 | 17830637.46 | 17815461.88 | 5695543.59 | |
| C12 H17 N O13 | 5980372.35 | 5767260.73 | 1260464.51 | |
| C12 H18 N2 O2 S2 | 8409279.60 | 6197531.26 | 1271075.18 | |
| C12 H19 N3 O7 | 9417625.79 | 7026873.00 | 454424.25 | |
| C12 H21 O3 P3 | 18679525.15 | 15860213.41 | 4093036.80 | |
| C12 H22 N8 O2 S | 65396166.80 | 66235749.70 | 131811.62 | |
| C12 H23 N2 O2 P S3 | 19328407.64 | 20987913.89 | 319484.56 | |
| C12 H23 N3 O5 | 9208875.36 | 13697635.80 | 141544.59 | |
| C12 H23 N5 O2 | 3409713.39 | 1283261.37 | 124722.88 | |
| C12 H23 N O5 | 25079047.30 | 31280516.01 | 506620.18 | |
| C12 H24 N3 O9 P | 13227074.34 | 12664288.71 | 2548706.02 | |
| C12 H24 N9 O4 P S2 | 20141243.65 | 19520639.69 | 6842376.69 | |
| C12 H25 N O7 S2 | 43553421.49 | 42838199.00 | 15019215.98 | |
| C12 H26 N3 O9 P | 50398634.23 | 43952474.62 | 10958438.96 | |
| C12 H28 N8 O4 | 11430372.03 | 14069425.51 | 139861.23 | |
| C12 H29 N5 O4 P2 | 10852053.76 | 12793860.56 | 315144.18 | |
| C12 H30 N9 P3 S | 5837934.07 | 6728126.87 | 264697.11 | |
| C12 H31 N3 O8 P2 | 5863764.95 | 9586860.02 | 288304.89 | |
| C12 H36 N10 O7 P2 S | 3213531.64 | 5577884.65 | 122566.58 | |
| C12 H8 N6 O2 | 10003936.52 | 10437441.01 | 546337.17 | |
| C12 H8 N6 O3 | 18094223.15 | 18026581.62 | 5290504.21 | |
| C13 H11 N O11 | 7199113.07 | 7069831.75 | 2432506.91 | |
| C13 H12 N4 O7 | 120746922.80 | 100950600.82 | 36249756.16 | |
| C13 H12 O10 | 12843360.62 | 12393470.30 | 5664959.32 | |
| C13 H16 N2 O2 S2 | 15632404.19 | 11433431.41 | 1551473.50 | |
| C13 H16 N2 P2 | 9215382.71 | 10213895.15 | 2683062.03 | |
| C13 H16 N8 S2 | 32846954.99 | 37408838.30 | 130149.55 | |
| C13 H18 N9 P3 | 12477435.76 | 11401931.07 | 3660419.08 | |
| C13 H19 N3 O8 | 14808599.38 | 13128846.92 | 833257.04 | |
| C13 H21 N3 O8 | 2820136.54 | 3874166.20 | 128509.85 | |
| C13 H21 O P3 | 17515810.55 | 12354308.15 | 2444020.23 | |
| C13 H22 N P S | 24043411.06 | 25981464.59 | 376280.26 | |
| C13 H23 N O10 | 21450784.71 | 17887871.57 | 3644514.21 | |
| C13 H23 O P3 | 18787887.50 | 22873514.84 | 5543449.43 | |
| C13 H24 N2 O2 S2 | 24585443.98 | 18455587.53 | 4981817.95 | |
| C13 H24 N O2 P3 | 5163759.00 | 5044850.84 | 201030.83 | |
| C13 H25 N O2 S4 | 22406604.50 | 23976934.04 | 5899949.91 | |
| C13 H26 N O2 P S | 16577451.07 | 15055033.90 | 521020.78 | |
| C13 H27 Br N8 P2 | 2355577.32 | 2872305.21 | 669721.29 | |
| C13 H27 N O7 S2 | 19583155.33 | 18378857.90 | 6047205.02 | |
| C13 H28 O4 | 2533339.52 | 3052449.86 | 552112.66 | |
| C13 H32 N4 O3 P2 S2 | 5293788.79 | 4538793.18 | 374150.32 | |
| C13 H36 N9 O2 P | 734966.18 | 903702.45 | 293550.54 | |
| C13 H38 N9 P | 2213522.32 | 2703365.70 | 236990.91 | |
| C13 H9 N5 O3 | 8394009.78 | 7465062.67 | 1153704.21 | |
| C14 H15 N4 P | 261836195.20 | 213629730.71 | 26028862.22 | |
| C14 H18 Cl N3 O S | 6236041.98 | 5855942.98 | 1714125.03 | |
| C14 H19 N3 O6 | 13484756.06 | 14711364.05 | 840236.49 | |
| C14 H19 N7 O3 | 27852270.09 | 15939646.09 | 302376.51 | |
| C14 H19 N O9 | 14333785.39 | 13479024.47 | 4707492.19 | |
| C14 H20 N3 P3 | 9732406.00 | 8722901.89 | 245593.14 | |
| C14 H22 N O3 P S | 18385858.69 | 13865118.62 | 493894.13 | |
| C14 H23 N3 O2 S2 | 11749997.71 | 11796502.07 | 1138122.15 | |
| C14 H23 N3 O5 | 25818169.08 | 36296589.15 | 155944.71 | |
| C14 H23 O P S | 14421631.17 | 16512716.69 | 4675899.15 | |
| C14 H24 N3 O2 P S | 14388873.93 | 12879374.77 | 2355441.80 | |
| C14 H26 N5 O3 P | 4242413.53 | 4083557.63 | 216830.59 | |
| C14 H28 N4 O S2 | 29007088.76 | 37240812.00 | 417213.70 | |
| C14 H28 N P3 | 49742144.00 | 43887938.92 | 508781.95 | |
| C14 H29 N7 O10 S | 35874533.24 | 45410572.26 | 1652218.27 | |
| C14 H33 N3 O6 S | 15276336.45 | 23689922.27 | 162571.21 | |
| C14 H40 N9 P | 1639012.00 | 1923929.97 | 130819.85 | |
| C15 H11 N7 O | 2426284.73 | 3007283.72 | 374237.90 | |
| C15 H15 N4 P | 17114115.23 | 16928663.66 | 6502955.39 | |
| C15 H16 N8 O S | 23470681.09 | 12543784.29 | 286277.02 | |
| C15 H21 N2 P S | 5458133.75 | 3949651.11 | 234101.86 | |
| C15 H21 N O11 | 26546551.96 | 25755464.48 | 5074764.91 | |
| C15 H22 N O P S | 50099498.65 | 33617068.59 | 4389105.49 | |
| C15 H22 N P S | 13806897.02 | 11595369.96 | 607130.70 | |
| C15 H23 N5 O8 | 17274066.06 | 15150179.47 | 256196.89 | |
| C15 H24 N P3 | 2490222.11 | 1474431.55 | 222548.21 | |
| C15 H25 P S | 5486356.68 | 3774980.06 | 1254588.95 | |
| C15 H26 N2 O2 | 4438124.53 | 3788583.52 | 429153.30 | |
| C15 H26 N P S | 8031147.72 | 9080111.74 | 219239.32 | |
| C15 H27 N5 O | 21416794.20 | 17119579.07 | 5095915.40 | |
| C15 H28 Cl N3 O9 | 5257804.31 | 5537602.73 | 760145.56 | |
| C16 H17 N4 O3 P | 85072302.07 | 82163397.77 | 990973.06 | |
| C16 H17 N O P2 | 8117115.04 | 5499102.75 | 1164493.93 | |
| C16 H20 N2 P2 | 22834270.85 | 16784872.00 | 2702771.60 | |
| C16 H21 N9 O5 S2 | 3310797.53 | 3998693.47 | 332970.11 | |
| C16 H23 O8 P | 26134977.51 | 24723950.60 | 441953.35 | |
| C16 H25 N O12 | 38393508.57 | 37565808.29 | 7069818.03 | |
| C16 H27 N O12 | 81883013.38 | 85258949.21 | 2171158.63 | |
| C16 H27 O8 P3 | 3968191.54 | 4144882.03 | 825523.13 | |
| C16 H29 N O9 | 13457948.15 | 9934598.16 | 1654945.91 | |
| C16 H31 N5 | 2255920.54 | 2221007.03 | 299167.82 | |
| C16 H31 N O4 S4 | 12565520.18 | 12643272.61 | 4278972.64 | |
| C16 H34 O4 | 3955384.94 | 4277329.59 | 275265.61 | |
| C16 H35 N5 O3 P2 | 880611.43 | 726360.80 | 87600.56 | |
| C16 H39 N8 O2 P | 3122068.17 | 5797221.26 | 1334273.09 | |
| C17 H12 Cl P S | 7412935.84 | 5585627.74 | 315706.24 | |
| C17 H16 N9 O4 P S | 4358506.36 | 3365254.40 | 862635.09 | |
| C17 H19 Cl N4 O | 17426783.33 | 16552376.41 | 675479.99 | |
| C17 H21 N4 O4 P | 41006191.96 | 47864389.87 | 1011263.44 | |
| C17 H21 N O5 P2 | 12292574.48 | 13276062.37 | 4121053.71 | |
| C17 H23 N3 P2 | 49456863.82 | 43142701.89 | 2902036.35 | |
| C17 H24 N2 O P2 | 10214990.72 | 11330916.95 | 1354403.46 | |
| C17 H25 N5 O | 21416794.20 | 17220349.33 | 5095915.40 | |
| C17 H28 N2 O4 | 12934605.27 | 15006854.44 | 940314.26 | |
| C17 H32 N4 O4 | 10799835.08 | 9807853.77 | 232879.89 | |
| C17 H33 N5 | 4512842.13 | 4859210.60 | 715804.69 | |
| C17 H36 N2 O2 | 7266344.60 | 12212784.14 | 2349125.66 | |
| C17 H36 O4 | 4331700.15 | 4651797.82 | 149269.19 | |
| C17 H40 N9 O2 P | 4656366.74 | 6881257.73 | 1888072.11 | |
| C17 H9 Cl N O2 P | 1003007.66 | 1031459.51 | 257846.51 | |
| C18 H18 O4 P2 | 12363760.79 | 9747387.29 | 2615999.88 | |
| C18 H32 N2 O4 | 2901672.64 | 4101331.60 | 695479.37 | |
| C18 H32 N2 O5 | 3401590.87 | 3047281.61 | 740866.09 | |
| C18 H35 N5 | 7688218.86 | 7352666.99 | 534397.40 | |
| C18 H35 N S2 | 6774843.34 | 5551136.65 | 808076.62 | |
| C18 H40 N5 O2 P | 2380939.96 | 1983851.54 | 124122.72 | |
| C19 H29 N3 O6 S | 45834944.24 | 60783308.84 | 599135.16 | |
| C19 H35 P S | 8556467.39 | 6773372.02 | 370907.73 | |
| C19 H37 N5 | 3251347.00 | 3030378.43 | 427428.76 | |
| C19 H44 N9 O2 P | 1714937.09 | 2398653.10 | 679680.28 | |
| C20 H25 N O8 P2 | 8129652.12 | 6774143.04 | 1816250.14 | |
| C20 H29 N O3 P2 | 16646726.51 | 18545174.36 | 277765.51 | |
| C20 H34 N2 O7 S | 8710964.77 | 18672294.62 | 304898.00 | |
| C20 H39 N5 | 4739212.84 | 4614266.85 | 555232.69 | |
| C21 H16 O S | 10095989.58 | 10524509.43 | 3453834.94 | |
| C21 H29 N O16 | 2053783.88 | 1936753.99 | 563791.27 | |
| C21 H31 N O13 | 27924572.83 | 35120568.89 | 1439344.03 | |
| C21 H34 N3 O5 P S | 49840181.06 | 60666327.17 | 347076.26 | |
| C21 H34 N9 O2 P3 S2 | 3730828.55 | 3371421.50 | 1033241.45 | |
| C21 H39 N O4 | 2508432.93 | 4320541.75 | 163145.26 | |
| C22 H12 N10 S | 1486884.44 | 1542285.96 | 228915.76 | |
| C22 H21 N O2 S | 2553830.99 | 3066433.67 | 138293.36 | |
| C22 H22 N6 O | 623851.42 | 690852.82 | 123655.37 | |
| C22 H56 N9 O3 P | 694191.34 | 2247613.03 | 388167.12 | |
| C23 H13 P | 22072232.73 | 20010133.85 | 6713486.33 | |
| C23 H19 N O S | 5511854.78 | 8404706.06 | 649208.42 | |
| C23 H43 N O5 | 2622989.91 | 4392971.56 | 130050.60 | |
| C23 H49 N7 S2 | 1231031.04 | 2655865.21 | 166678.73 | |
| C24 H52 P2 S | 5028683.20 | 9573838.67 | 2752532.29 | |
| C25 H29 N O6 P2 | 31541463.45 | 34499265.45 | 658421.53 | |
| C25 H47 N O6 | 2224016.77 | 6047676.87 | 117405.17 | |
| C26 H13 N2 P | 9195119.98 | 9715664.75 | 2620981.45 | |
| C26 H22 S | 8863858.55 | 9030485.41 | 285251.67 | |
| C26 H52 N3 O4 P | 1800243.53 | 8665407.07 | 105296.17 | |
| C27 H10 N2 O | 11187737.42 | 12957471.45 | 4873784.51 | |
| C27 H41 N O4 | 3351540.54 | 7010785.53 | 148940.01 | |
| C27 H45 N O S2 | 984870.99 | 789778.46 | 151038.63 | |
| C28 H55 N P2 | 1147772.55 | 1658036.01 | 178343.03 | |
| C28 H56 N3 O5 P | 1463696.25 | 10991746.24 | 99927.74 | |
| C29 H38 N3 O5 P S | 22612644.23 | 21466032.48 | 161236.98 | |
| C31 H39 N8 P | 2354541.64 | 1731636.23 | 349613.21 | |
| C32 H22 N7 O13 P3 | 2954619.49 | 1776535.83 | 204277.93 | |
| C33 H5 N2 O15 P S5 | 381674.66 | 264347.34 | 33824.43 | |
| C35 H53 N5 S | 1045005.71 | 2990008.55 | 102258.95 | |
| C35 H61 N O2 P2 | 1239115.81 | 12498534.72 | 103076.41 | |
| C35 H62 N3 O2 P S | 1088039.23 | 2784696.65 | 95964.84 | |
| C37 H65 N O3 P2 | 986333.39 | 11398546.93 | 96866.42 | |
| C38 H67 N5 O8 | 664447.73 | 6328656.99 | 85297.90 | |
| C38 H73 N O13 | 365807.37 | 1155858.17 | 92296.03 | |
| C39 H67 N O6 S | 1793519.34 | 9876284.38 | 651556.75 | |
| C39 H75 N O13 | 405178.79 | 4569311.14 | 94924.25 | |
| C3 H11 N10 O P | 20422626.88 | 26280952.66 | 8071935.27 | |
| C3 H2 N2 O11 P2 S | 2046730.70 | 1836276.85 | 115203.12 | |
| C3 H2 N2 O3 P2 | 17235509.74 | 15649092.04 | 176801.43 | |
| C3 H5 N7 O S | 42673072.31 | 36350575.27 | 196837.97 | |
| C3 H6 N3 P | 3214100.11 | 10273565.96 | 145302.41 | |
| C3 H8 N9 O3 P | 1637637.98 | 2253285.02 | 681827.67 | |
| C40 H34 Cl N5 S2 | 5000090.52 | 5073867.28 | 1964158.36 | |
| C42 H45 Cl2 N3 S3 | 3725216.58 | 4036447.10 | 1398691.66 | |
| C43 H80 N6 O7 P2 | 556776.31 | 551630.40 | 38801.68 | |
| C45 H75 N5 O3 P2 | 277603.97 | 544266.34 | 95843.81 | |
| C49 H58 O | 2690490.04 | 3707664.06 | 254472.28 | |
| C4 H10 N9 O4 P | 8688772.09 | 7867393.41 | 1387337.32 | |
| C4 H11 N10 O2 P | 43835439.06 | 37732555.80 | 714978.70 | |
| C4 H14 N3 O4 P | 25019219.80 | 51848562.29 | 1048899.10 | |
| C4 H14 N9 O5 P | 16699496.17 | 13820970.47 | 4044182.34 | |
| C4 H15 N10 P | 9767184.74 | 11439555.04 | 173499.57 | |
| C4 H15 N4 O P | 21052042.20 | 28826626.87 | 1726402.07 | |
| C4 H16 N7 O4 P | 18234895.32 | 19795964.81 | 1578510.63 | |
| C4 H2 N2 O | 1464265104.00 | 1252668912.85 | 46905171.63 | |
| C4 H4 N6 O6 | 551403.10 | 478966.63 | 129536.03 | |
| C4 H9 N8 O3 P | 7033293.01 | 7264912.08 | 2473073.56 | |
| C55 H79 N O5 | 1222740.57 | 382308.54 | 112795.27 | |
| C5 Carnitines | 109081444.46 | 132211514.32 | 1854315.57 | |
| C5 H11 N10 O2 P | 8238513.65 | 6946502.12 | 1711974.15 | |
| C5 H12 N10 O5 | 14440290.07 | 15895636.39 | 1994737.30 | |
| C5 H13 N10 O2 P S2 | 4929803.87 | 6385049.79 | 151935.28 | |
| C5 H13 N10 O3 P | 16285642.21 | 15733487.12 | 5436804.64 | |
| C5 H13 N10 O5 P | 1500898.43 | 2634191.50 | 179456.40 | |
| C5 H13 N10 O P | 6450754.92 | 9819448.81 | 343814.91 | |
| C5 H14 N9 O4 P (1) | 18328891.04 | 23389836.84 | 3564164.70 | |
| C5 H14 N9 O4 P (2) | 15598446.86 | 10454519.39 | 2665865.45 | |
| C5 H14 N9 O6 P (3) | 19706977.54 | 18473240.57 | 6017429.49 | |
| C5 H14 N9 O P | 11374517.92 | 12458690.81 | 529543.71 | |
| C5 H15 N6 O2 P | 3488907.10 | 2996606.65 | 1118020.05 | |
| C5 H16 N7 O5 P | 24919743.87 | 31200674.81 | 9217604.52 | |
| C5 H16 N9 O5 P | 12879712.80 | 13459250.68 | 6232561.01 | |
| C5 H17 N6 O3 P | 48560363.34 | 49067225.91 | 8726779.35 | |
| C5 H17 N6 O7 P | 14287304.59 | 25865856.57 | 2433293.39 | |
| C5 H17 N6 O8 P | 4178025.57 | 4164213.84 | 1183262.67 | |
| C5 H18 N8 O3 S3 | 2313520.52 | 1988142.74 | 376955.52 | |
| C5 H19 N10 O P S2 | 10377702.43 | 8936384.50 | 180364.68 | |
| C5 H2 N2 O | 30054999.80 | 29019024.96 | 447050.44 | |
| C5 H4 N2 O | 62816728.65 | 56807257.14 | 9537881.04 | |
| C5 H7 N10 O2 P | 8964992.51 | 9931295.58 | 2692201.04 | |
| C5 H8 N2 O (1) | 15787023271.25 | 12877758653.75 | 1813471465.00 | |
| C5 H8 N2 O (2) | 58106622.43 | 62668854.72 | 10035208.39 | |
| C6 H10 N2 O (1) | 445631493.77 | 497296668.48 | 30503259.20 | |
| C6 H10 N2 O (2) | 265165093.62 | 201761819.11 | 26165694.37 | |
| C6 H10 N2 O6 (1) | 18499770.58 | 20932919.64 | 795173.97 | |
| C6 H10 N2 O6 (2) | 14402004.36 | 14639956.23 | 2217995.10 | |
| C6 H10 N9 O5 P | 8846242.44 | 8933712.22 | 1899347.39 | |
| C6 H10 N9 O6 P | 2777431.52 | 2451454.69 | 778535.88 | |
| C6 H11 N3 O2 (1) | 39996360.30 | 36494593.31 | 6363345.43 | |
| C6 H11 N3 O2 (2) | 14185409.67 | 11591747.92 | 2473105.12 | |
| C6 H13 N10 O2 P | 32486847.01 | 31349959.87 | 9293786.52 | |
| C6 H13 N O7 | 14545590.65 | 14083187.25 | 3116541.03 | |
| C6 H15 Br Cl N6 P3 | 4647486.19 | 2044520.95 | 310742.31 | |
| C6 H15 N10 O P | 63284390.22 | 47122041.38 | 11604457.43 | |
| C6 H15 N4 O9 P | 8054433.39 | 8275244.31 | 2009675.67 | |
| C6 H15 N6 O6 P | 4866381.82 | 6493361.62 | 1425638.48 | |
| C6 H16 Cl N7 O14 | 2603185.05 | 2300777.01 | 129618.33 | |
| C6 H16 N9 O2 P | 55802354.83 | 87539808.36 | 5927123.25 | |
| C6 H17 N10 O2 P | 3453364.05 | 3461291.91 | 123055.40 | |
| C6 H17 N10 O3 P | 8161457.20 | 7163461.73 | 470185.72 | |
| C6 H17 N6 O7 P | 25172448.41 | 34390927.77 | 4630291.16 | |
| C6 H18 N10 O3 S | 26587601.05 | 9252996.29 | 570458.38 | |
| C6 H18 N7 O5 P | 14766601.58 | 13546545.56 | 383156.28 | |
| C6 H19 N6 O5 P S2 | 6329988.04 | 6504483.45 | 2162138.58 | |
| C6 H19 N6 O7 P | 25478362.95 | 26225037.71 | 5441837.27 | |
| C6 H20 N7 O2 P | 8065598.00 | 7648481.93 | 731886.93 | |
| C6 H20 N7 O4 P | 21772335.32 | 20175188.14 | 1754418.06 | |
| C6 H20 N8 O2 S3 | 5854530.76 | 10271667.43 | 1362493.46 | |
| C6 H23 N7 O9 P2 | 3702081.63 | 3232917.36 | 1053113.46 | |
| C6 H4 N2 O3 | 28910146.83 | 32779702.98 | 336634.63 | |
| C6 H5 N O5 (1) | 42666666.08 | 50558863.11 | 4325672.41 | |
| C6 H5 N O5 (2) | 15397128.25 | 16793303.62 | 576873.15 | |
| C6 H6 N2 | 29792014.88 | 26625835.62 | 1979483.98 | |
| C6 H7 Cl N5 P | 14494727.48 | 7886146.72 | 1023289.96 | |
| C6 H8 N6 O5 | 18220653.26 | 18071832.21 | 5351582.38 | |
| C6 H9 N7 O4 (1) | 141532018.05 | 106681834.85 | 30782429.62 | |
| C6 H9 N7 O4 (2) | 139639963.05 | 118541674.20 | 34527234.26 | |
| C6 H9 N8 O3 P | 9310756.53 | 9406779.38 | 2809453.35 | |
| C6 H9 N8 O5 P | 54497917.37 | 39307909.84 | 7305570.14 | |
| C6 H9 N O4 S | 16212229.52 | 29601115.45 | 223896.98 | |
| C6 H9 N O7 | 6458824.49 | 4366253.58 | 1218699.52 | |
| C7 H10 N2 O2 (1) | 55955688.54 | 48945429.01 | 9861254.91 | |
| C7 H10 N2 O2 (2) | 159636597.80 | 119662756.46 | 24675423.96 | |
| C7 H10 N2 O2 (3) | 50047178.20 | 41348019.79 | 6690533.80 | |
| C7 H10 N2 O2 (4) | 48094227.16 | 42611287.10 | 5840222.09 | |
| C7 H12 N2 O2 | 765374657.10 | 690447671.60 | 77349099.72 | |
| C7 H12 N2 O5 | 13266808.13 | 14283573.45 | 3788268.79 | |
| C7 H12 N4 | 71537763.07 | 95621999.81 | 83485231.67 | |
| C7 H12 N4 O2 | 24498737.52 | 9329048.10 | 430830.09 | |
| C7 H12 N6 O8 | 6770375.35 | 5987388.30 | 1444626.64 | |
| C7 H12 N9 O7 P | 6834409.79 | 7248284.97 | 990582.74 | |
| C7 H13 N2 O5 P | 11105098.12 | 10291038.25 | 2790496.40 | |
| C7 H14 N4 O | 105350455.59 | 46011263.31 | 406940.28 | |
| C7 H14 N6 P2 S | 9075154.47 | 8623130.36 | 2443142.13 | |
| C7 H14 N9 O6 P | 2514912.52 | 2077640.30 | 1061159.22 | |
| C7 H15 N10 O4 P (1) | 22626290.73 | 20897838.90 | 7095979.41 | |
| C7 H15 N10 O4 P (2) | 2643171.92 | 1780577.58 | 385580.48 | |
| C7 H15 N7 O S | 34492776.82 | 47440490.75 | 474886.22 | |
| C7 H16 N7 O5 P | 6702641.90 | 5803897.30 | 853467.96 | |
| C7 H17 Cl N6 O4 | 39293620.45 | 38750591.76 | 10981863.60 | |
| C7 H17 N2 O7 P | 6240285.18 | 5481460.39 | 1634805.64 | |
| C7 H18 N7 O6 P | 12227280.05 | 12035175.32 | 205939.25 | |
| C7 H19 N10 O4 P | 41021034.56 | 36739005.05 | 294014.39 | |
| C7 H19 N2 O2 P3 | 12566367.79 | 15314271.60 | 376331.57 | |
| C7 H19 N6 O7 P | 42534273.67 | 48063939.02 | 13345645.00 | |
| C7 H20 N5 O3 P S2 | 32790406.82 | 33578928.05 | 12027901.45 | |
| C7 H21 Br N4 O P2 | 4742331.06 | 1183159.21 | 224428.39 | |
| C7 H21 N10 O2 P3 | 4098384.81 | 5052349.06 | 152620.63 | |
| C7 H21 N5 O8 | 2333090.57 | 2671058.27 | 573907.76 | |
| C7 H21 N6 O2 P | 6378325.84 | 6087868.58 | 403140.65 | |
| C7 H21 N6 O P | 8637927.39 | 9183051.03 | 445178.30 | |
| C7 H23 N9 O5 S | 18135249.92 | 14660385.58 | 493526.31 | |
| C7 H25 N9 O7 P2 S2 | 4676680.49 | 3589065.67 | 765628.91 | |
| C7 H27 N10 O4 P3 | 12696465.83 | 8032216.96 | 3641771.17 | |
| C7 H5 N3 O | 19189945.04 | 18854241.97 | 417910.39 | |
| C7 H7 N5 O3 | 16615812.48 | 19279412.40 | 160680.14 | |
| C7 H8 N2 O4 | 34773996.14 | 33496167.90 | 6324173.14 | |
| C7 H8 N2 O P2 S | 7051666.21 | 6631345.49 | 137841.50 | |
| C7 H8 N6 | 30939668.31 | 25635722.34 | 7317278.32 | |
| C8 H10 N2 O3 (1) | 40968183.91 | 40248440.58 | 8648836.82 | |
| C8 H10 N2 O3 (2) | 24992876.18 | 26248133.82 | 6284907.00 | |
| C8 H10 N4 | 14732536.87 | 23347125.96 | 20253184.55 | |
| C8 H11 N2 O2 P | 15071741.05 | 11964505.56 | 266908.53 | |
| C8 H11 N5 O5 S3 | 2189901.12 | 2325409.05 | 93176.82 | |
| C8 H11 N O5 | 72990173.88 | 75548726.31 | 25569533.24 | |
| C8 H11 N O7 | 44175059.50 | 48761805.93 | 11885334.07 | |
| C8 H12 N2 O5 S | 3779497.56 | 5944332.25 | 163888.02 | |
| C8 H13 Cl2 N O6 | 22963254.12 | 13795273.01 | 562686.44 | |
| C8 H13 N3 O4 | 241094303.81 | 214588216.77 | 670617.19 | |
| C8 H14 N2 O3 (1) | 146897631.26 | 135161623.80 | 13390271.45 | |
| C8 H14 N2 O3 (2) | 59296979.10 | 62542576.00 | 13441800.05 | |
| C8 H14 N2 O6 | 11686148.08 | 9875251.53 | 3630220.75 | |
| C8 H14 N2 O7 P2 | 1796544.72 | 1871567.85 | 122704.54 | |
| C8 H14 N6 O2 | 116331589.89 | 90990094.58 | 10275230.85 | |
| C8 H15 N2 O4 P | 6504963.46 | 6432371.76 | 503144.30 | |
| C8 H15 N3 | 20005388.32 | 17642419.86 | 9801722.45 | |
| C8 H15 N8 O5 P | 5734496.17 | 5865667.17 | 2102888.62 | |
| C8 H16 N2 O6 | 23477865.51 | 19659385.35 | 4020790.73 | |
| C8 H16 N3 O7 P | 8846242.44 | 8933712.22 | 1750499.08 | |
| C8 H16 N4 O2 | 86543443.14 | 36712992.77 | 294480.65 | |
| C8 H16 N6 O6 S2 | 2368263.10 | 1971148.54 | 311723.51 | |
| C8 H17 N7 O2 P2 | 8363487.73 | 8196463.71 | 2406636.34 | |
| C8 H17 N7 O3 S2 | 76385830.39 | 96483392.31 | 18895601.30 | |
| C8 H17 N O7 | 123187292.04 | 128119358.36 | 51382521.30 | |
| C8 H18 N2 O2 | 12661018.90 | 13302445.92 | 970551.54 | |
| C8 H18 N2 O3 | 5727564.34 | 5742188.79 | 132794.78 | |
| C8 H18 N9 O6 P | 5360088.46 | 5297928.61 | 1858218.58 | |
| C8 H19 N6 O5 P | 15494355.98 | 23658199.39 | 193933.11 | |
| C8 H19 P3 | 7254928.14 | 8417955.21 | 2277777.49 | |
| C8 H20 N5 O4 P3 S | 6997779.45 | 7568244.86 | 2258225.30 | |
| C8 H20 N8 O3 P2 | 4316364.21 | 3411369.75 | 982874.94 | |
| C8 H21 N3 O3 P2 | 60043579.54 | 48959704.05 | 5049475.95 | |
| C8 H21 N7 O2 P2 S | 40452012.36 | 42223789.42 | 11909588.79 | |
| C8 H21 N7 P2 S | 7687905.66 | 9230486.82 | 1739864.60 | |
| C8 H21 O P3 S2 | 4311050.83 | 4291333.66 | 1497537.62 | |
| C8 H22 N4 O4 P2 | 35078606.34 | 38607902.54 | 622167.18 | |
| C8 H24 N7 P S2 | 19327343.08 | 12286512.53 | 623825.17 | |
| C8 H25 Br N8 O3 | 1573241.45 | 3034056.00 | 127022.32 | |
| C8 H5 N3 | 2731142.06 | 1670706.15 | 141574.10 | |
| C8 H8 N10 O5 | 15495175.99 | 12781778.65 | 4557025.93 | |
| C8 H8 N2 O6 | 4663335.40 | 5514354.79 | 1086173.51 | |
| C9 H10 N10 O | 4542260.99 | 4512248.86 | 744020.95 | |
| C9 H10 N4 O2 | 45351193.60 | 34687373.47 | 1293343.46 | |
| C9 H11 Cl N5 O4 P | 3017321.74 | 1782595.23 | 278526.93 | |
| C9 H11 N O7 | 106750056.55 | 105588006.25 | 36341129.14 | |
| C9 H12 N2 O3 (1) | 458082824.55 | 443345199.45 | 126285374.03 | |
| C9 H12 N2 O3 (2) | 45492975.81 | 47451324.67 | 14467352.61 | |
| C9 H12 N2 O4 | 193844183.72 | 235286955.30 | 47429300.13 | |
| C9 H12 N2 O7 | 12827230.44 | 15234956.01 | 4683804.39 | |
| C9 H12 O9 | 7171302.32 | 7261192.89 | 2342501.81 | |
| C9 H14 N2 O5 (1) | 245870527.50 | 231797413.59 | 20714685.66 | |
| C9 H14 N2 O5 (2) | 88661277.06 | 92543752.03 | 23423069.45 | |
| C9 H14 N2 O5 (3) | 165083981.40 | 130362754.20 | 19941830.74 | |
| C9 H14 N2 O5 (4) | 33962741.96 | 33362001.61 | 6639985.83 | |
| C9 H14 N2 O8 | 45196560.05 | 44666973.21 | 14246680.22 | |
| C9 H15 N3 O3 | 417987198.38 | 398669707.80 | 28906161.07 | |
| C9 H15 N3 O4 | 174791906.32 | 183427211.42 | 31397093.49 | |
| C9 H15 N3 O6 | 36860934.62 | 55015831.98 | 228577.89 | |
| C9 H15 N O7 | 120648800.58 | 130380403.74 | 27297777.82 | |
| C9 H15 N O8 | 70725302.00 | 71651690.88 | 23557210.59 | |
| C9 H16 N2 O6 | 54406776.34 | 45767998.86 | 3227928.71 | |
| C9 H17 N3 O4 | 49056665.58 | 72713680.08 | 2220551.11 | |
| C9 H17 N3 O5 | 214440294.11 | 180728958.22 | 543099.82 | |
| C9 H18 N4 O3 | 22272021.98 | 11360484.20 | 370703.16 | |
| C9 H18 N8 P2 | 11078483.59 | 10670933.43 | 271324.24 | |
| C9 H19 Cl N10 O4 | 3050082.66 | 2149187.45 | 902371.34 | |
| C9 H20 N2 O3 | 12735484.49 | 13475880.44 | 206740.68 | |
| C9 H20 O4 | 13065491.87 | 14002855.45 | 1191867.94 | |
| C9 H21 N4 O11 P | 9849545.79 | 10132443.22 | 3265789.93 | |
| C9 H21 N O P2 S | 82372533.14 | 83241153.34 | 29228415.92 | |
| C9 H25 Cl N6 O3 P2 | 8666501.58 | 7713414.34 | 997185.00 | |
| C9 H26 Cl N9 O2 | 922210.91 | 1033404.10 | 221541.11 | |
| C9 H7 N O5 | 6224298.71 | 6169859.32 | 1871203.87 | |
| C9 H9 N3 O4 | 31587542.65 | 39321843.05 | 1700097.15 | |
| C9 H9 N O7 | 30276298.21 | 28901873.59 | 7472074.94 | |
| Calystegin B2 | 68076274.06 | 62627673.21 | 19941162.67 | |
| carglumic acid | 13248398.32 | 17859321.38 | 3729669.52 | |
| carnitine | 8964609118.75 | 10870516820.25 | 13482796.95 | |
| choline | 5642011409.50 | 5921120615.25 | 18920157.38 | |
| citrate | 3389012.21 | 4182456.39 | 78339.21 | |
| citrulline | 553368086.15 | 616886695.98 | 69296335.87 | |
| clavulanic acid | 70319126.10 | 65363824.23 | 19064391.98 | |
| clofibrate | 19850069.06 | 20100925.46 | 408293.46 | |
| coformycin | 25333754.25 | 29504704.66 | 1058860.94 | |
| convicine | 1590007.64 | 1215722.25 | 75128.37 | |
| Coumarin | 20552760.97 | 28825864.23 | 2113715.48 | |
| Coumarone | 19421971.43 | 27390899.37 | 1972809.57 | |
| creatine | 26896048815.00 | 24567003408.25 | 44381083.63 | |
| Creatine | 30643071.24 | 13301886.88 | 2021131.96 | |
| creatinine | 2939234393.25 | 2769735168.00 | 808455385.43 | |
| Creatinine degenerate | 260948217.50 | 234840704.07 | 16247586.17 | |
| Cysteine-glutathione disulfide | 19553552.23 | 23969399.98 | 153872.31 | |
| cystine | 20195206.21 | 27534588.90 | 127799.98 | |
| cytidine (1) | 482075683.62 | 490464193.75 | 1057642.02 | |
| cytidine (2) | 14718010.21 | 8631354.77 | 513264.20 | |
| cytosine | 518580066.50 | 523563078.50 | 2456641.39 | |
| Cytosine degenerate (RT = 4.142) | 112229592.19 | 109831853.45 | 3474557.78 | |
| CYTOSINE degenerate (RT = 5.171) | 122798166.15 | 122817659.08 | 2153299.29 | |
| Dehydrocycloguanandin | 57635728.77 | 63294641.62 | 135301.56 | |
| Dehydroglycine | 29702689.27 | 27995905.43 | 474607.94 | |
| delta-guanidinovaleric acid (1) | 104596783.02 | 85373886.45 | 1172576.62 | |
| delta-guanidinovaleric acid (2) | 15034943.15 | 13160737.64 | 573126.66 | |
| DEOXYCARNITINE | 114991867.48 | 139288092.72 | 940928.03 | |
| DEOXYCARNITINE degenerate | 24503088.34 | 20500982.11 | 261132.91 | |
| DEOXYCYTIDINE | 31698604.00 | 31984885.38 | 840565.59 | |
| deoxyuridine (1) | 498375324.45 | 448072236.18 | 80865998.96 | |
| deoxyuridine (2) | 79997984.33 | 78914851.48 | 26139614.92 | |
| DIAMINOPIMELATE | 50243368.91 | 57497475.37 | 3920014.22 | |
| Dihydrothymine (1) | 2422286571.00 | 2011146108.60 | 210265997.30 | |
| Dihydrothymine (2) | 80263640.50 | 72933893.21 | 8930543.06 | |
| Dihydrothymine (3) | 68657900.41 | 64447487.78 | 21716368.99 | |
| Dihydroxymethylfuratrizine | 54979144.28 | 51632882.80 | 11764636.60 | |
| dimethylformamide | 79211000.07 | 102477848.79 | 6348888.07 | |
| dimethylglicine | 265674400.05 | 273430823.45 | 51523972.55 | |
| "DL-2,6-Diaminopimelic acid" | 102771643.33 | 120088647.00 | 478029.48 | |
| DL-Atenolol | 6955643.11 | 3796034.98 | 309308.39 | |
| DL-Carbidopa | 76261894.98 | 60678496.83 | 8718184.80 | |
| DL-Stachydrine | 2838585483.00 | 2634858782.75 | 7545035.58 | |
| D-MANNOSAMINE | 41548324.52 | 46543118.50 | 15237196.41 | |
| D-(+)-Octopine | 24552859.74 | 26421480.60 | 801688.42 | |
| D-(+)-Pyroglutamic Acid (1) | 4499751249.75 | 4719037657.50 | 16897392.41 | |
| D-(+)-Pyroglutamic Acid (2) | 33967885.22 | 49163740.72 | 5915929.04 | |
| Ectoine | 4878004068.00 | 4417620055.50 | 294490473.57 | |
| EDDA | 20267992.37 | 19484672.32 | 3360124.36 | |
| eniluracil | 36801968.76 | 35466836.84 | 1448020.94 | |
| Enobosarm | 2988214.27 | 2949759.28 | 136655.77 | |
| entadamide A | 5447426.93 | 4264569.70 | 95502.48 | |
| epsilon-(gamma-Glutamyl)-lysine (RT = 10.667) | 32738969.38 | 41824777.79 | 124994.55 | |
| epsilon-(gamma-Glutamyl)-lysine (RT = 11.658) | 96753691.67 | 121442591.18 | 135376.62 | |
| Ethylenediaminetetraacetic acid | 50521623.85 | 43064196.12 | 7739660.56 | |
| fagomine | 69204690.66 | 74946847.91 | 5803387.64 | |
| Fasoracetam | 37955415.99 | 32337774.92 | 1090649.59 | |
| Fomepizole (1) | 320624659.20 | 248331040.62 | 52941058.18 | |
| Fomepizole (2) | 71376673.55 | 66612235.26 | 20336062.90 | |
| Formiminoglutamic Acid | 101120965.41 | 122957219.91 | 3194435.11 | |
| Fructoselysine | 39762044.73 | 53838258.70 | 265644.90 | |
| fructosylglycine (1) | 11335378.40 | 11347015.47 | 334280.29 | |
| fructosylglycine (2) | 7716067.27 | 7701036.93 | 970338.78 | |
| Fumarylacetoacetic acid (1) | 53840083.01 | 53563445.54 | 15181599.55 | |
| Fumarylacetoacetic acid (2) | 15395893.01 | 14387505.98 | 4113986.84 | |
| gamma-Glu-gln | 514114461.12 | 623809309.62 | 675517.89 | |
| gamma-glutamyltyramine | 15921309.93 | 14089923.04 | 250113.36 | |
| GAMMA-L-GLU-D-ALA | 36206581.25 | 38653123.83 | 5497336.74 | |
| (+)-Gibberellic acid | 5494379.66 | 8563574.01 | 213183.63 | |
| Glu-Glu | 5929618.79 | 5156872.50 | 806413.99 | |
| glutamate | 88182300.72 | 80744172.33 | 17631607.72 | |
| Glutamate degenerate | 88699082.18 | 82490949.37 | 20150485.37 | |
| glutamine | 6731249779.25 | 7055722207.25 | 25162849.72 | |
| Glutamine | 62712488.59 | 72529642.33 | 10404518.20 | |
| glutamine (tail) | 223284147.03 | 228169618.03 | 6124553.46 | |
| Glutamyl-alanine | 208373761.55 | 238398365.07 | 21472899.84 | |
| Glycerol 3-Phosphate | 10149339.61 | 10385145.69 | 161386.80 | |
| Glycerophosphocholine | 1183917908.00 | 1074797078.00 | 24769153.75 | |
| Gly-l-pro (1) | 3828660351.75 | 3523021573.00 | 228972147.80 | |
| Gly-l-pro (2) | 104984932.43 | 98972593.08 | 8186174.42 | |
| Gly-l-pro (3) | 55538934.98 | 48172823.94 | 7595513.08 | |
| GNK | 14905952.09 | 15695915.49 | 192740.61 | |
| Golotimod | 38748074.76 | 41307081.29 | 280561.45 | |
| GSSG | 3373683.29 | 3115535.78 | 126387.38 | |
| guanidinoacetate | 36143875.51 | 48856209.11 | 288942.39 | |
| GUANIDINOSUCCINATE | 13532069.05 | 17683803.44 | 121962.13 | |
| guanine | 122636101.65 | 119601120.19 | 632992.41 | |
| HC Blue 1 | 64263316.86 | 60092640.79 | 3625790.04 | |
| HC blue 2 (1) | 88628811.00 | 88695724.86 | 391960.56 | |
| HC blue 2 (2) | 14850409.79 | 22447816.54 | 760174.82 | |
| hercynine (RT = 6.761) | 59476346.42 | 51332207.80 | 4824291.98 | |
| hercynine (RT = 8.876) | 40359594.60 | 39802966.72 | 5349780.00 | |
| Heterodendrin | 10287175.63 | 11032703.48 | 767483.56 | |
| Hexamethylenetetramine | 1302813489.47 | 394600011.85 | 6734413.65 | |
| histidine | 2086789401.75 | 2442749551.25 | 77250542.68 | |
| histidinol | 137017558.35 | 127967272.50 | 12273612.80 | |
| Hnv | 60846580.69 | 64250614.68 | 490933.20 | |
| homocitrulline | 53977642.39 | 48552590.17 | 267608.71 | |
| Homo-L-arginine | 1153886816.50 | 1007756767.58 | 401036.46 | |
| Hopantenic acid (1) | 75327331.53 | 86561760.26 | 2853643.51 | |
| Hopantenic acid (2) | 11600183.68 | 15210895.62 | 2023317.35 | |
| hydroxyacetone phosphate | 23924077.70 | 18915113.15 | 199564.60 | |
| hydroxyproline/5-aminolevulinic acid | 55641082.02 | 63078577.67 | 12733505.00 | |
| hydroxyproline (tail) | 22073240.21 | 22545943.42 | 2806118.73 | |
| hypoxanthine | 1233590791.08 | 1206269232.38 | 13743288.41 | |
| Imidazol-4-one-5-propionic acid | 73940137.97 | 76378520.11 | 19299178.00 | |
| Imidazole-4-acetaldehyde (1) | 3741661737.75 | 3037641498.03 | 331383277.23 | |
| Imidazole-4-acetaldehyde (2) | 190927538.18 | 153507001.71 | 33451070.89 | |
| Imidazole-4-acetate | 115544005.98 | 113407004.30 | 35685796.24 | |
| Imidazoleacetic acid riboside | 153063058.70 | 136602300.60 | 9593668.28 | |
| Imidazolelactate | 2641099029.75 | 2586308753.43 | 96566888.05 | |
| inosine | 31865455.67 | 29232553.18 | 391630.78 | |
| isoleucine | 930393999.40 | 963576720.58 | 7048839.26 | |
| Isosorbide 5-nitrate | 19835882.27 | 24156633.47 | 130159.39 | |
| kynurenine | 58721156.35 | 41437174.46 | 1259680.06 | |
| L-allysine | 136601498.40 | 136529387.85 | 9417819.05 | |
| Laudanosine | 2743856.24 | 2701216.22 | 340372.68 | |
| L-dihydroanticapsin | 172275847.93 | 237810362.35 | 1146958.18 | |
| lentiginosine | 1207680828.00 | 1261751983.92 | 8282455.62 | |
| L-Ethionine | 43468482.75 | 52571326.74 | 147844.67 | |
| leucine | 1629521286.35 | 2176369902.18 | 10572922.15 | |
| lifibrate | 19169311.02 | 21925120.41 | 6530510.33 | |
| L-Lysine lactam | 91454734.02 | 101556635.25 | 8049768.85 | |
| L-Prolinamide | 53580725.60 | 53354089.33 | 13622231.19 | |
| Luciduline | 862599.38 | 1424997.63 | 192420.07 | |
| lysine | 3320100338.00 | 3776679580.25 | 12070329.81 | |
| Lysine degenerate | 16122284.63 | 24473044.32 | 1277900.93 | |
| Maculosin | 8006225.80 | 7786623.80 | 236691.95 | |
| Medinoterb acetate | 16249806.03 | 19280356.06 | 4695534.63 | |
| metharbital (1) | 120259504.78 | 131122489.78 | 38378431.49 | |
| metharbital (2) | 46013475.77 | 51384448.81 | 10314654.20 | |
| methionine | 412801164.98 | 660908847.58 | 437143.56 | |
| Methionine sulfoxide | 4130605926.25 | 3841930026.75 | 5416002.74 | |
| methitural | 23690459.92 | 22719037.20 | 7126458.13 | |
| Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate | 278141129.10 | 247052922.60 | 53706683.00 | |
| Methylimidazoleacetic acid | 2603634881.25 | 2238871142.55 | 463099197.00 | |
| MFCD00036904 | 45666496.71 | 23601406.11 | 600894.65 | |
| MFCD00127891 (1) | 25478702.49 | 32596281.75 | 2176017.87 | |
| MFCD00127891 (2) | 232471211.88 | 247025034.78 | 3179960.83 | |
| MFCD00215933 | 23034936.94 | 28791354.40 | 153576.85 | |
| MFCD01318772 | 6024783.24 | 6887584.34 | 299349.35 | |
| Midodrine | 17189504.01 | 12244040.22 | 287023.34 | |
| Mimosine (RT = 2.163) | 2376790487.00 | 2431399930.90 | 478964952.60 | |
| Mosapride | 3478339.37 | 3291244.75 | 110309.14 | |
| Muscimol | 80703523.17 | 75744004.34 | 630293.90 | |
| MW_102.04705@RT_4.869 | 31111273.16 | 40510093.33 | 1472822.89 | |
| MW_112.06380@RT_9.852 | 39686499.78 | 38563078.58 | 8052362.96 | |
| MW_119.07362@RT_4.865 | 1303472872.25 | 1669383544.25 | 78805874.18 | |
| MW_123.07983@RT_7.026 | 113228307.70 | 127079593.97 | 32058465.07 | |
| MW_138.00668@RT_2.282 | 21643996.15 | 23579708.17 | 347327.85 | |
| MW_143.10600@RT_15.220 | 17563488.82 | 15265204.33 | 1760456.63 | |
| MW_156.08958@RT_2.615 | 114219250.95 | 99706517.99 | 18740817.40 | |
| MW_157.08528@RT_14.670 | 115950549.12 | 100853420.19 | 14981141.25 | |
| MW_168.12646@RT_2.542 | 51814536.08 | 63029579.25 | 5416402.43 | |
| MW_170.03291@RT_2.283 | 184043942.17 | 196375856.55 | 586759.19 | |
| MW_172.07373@RT_1.972 | 6175776.99 | 8446429.64 | 204864.22 | |
| MW_174.13701@RT_11.699 | 481887443.62 | 549905358.80 | 244541.87 | |
| MW_182.06938@RT_2.194 | 609410028.38 | 659972838.58 | 80663478.38 | |
| MW_182.10569@RT_2.096 | 21973595.93 | 30684947.89 | 5709900.76 | |
| MW_184.04857@RT_2.279 | 1890850972.12 | 2022749793.20 | 14153135.08 | |
| MW_190.13186@RT_12.889 | 143302780.93 | 209313474.95 | 634575.46 | |
| MW_192.14765@RT_5.742 | 135995084.78 | 164683554.40 | 236008.98 | |
| MW_196.04854@RT_2.020 | 166093686.66 | 195739445.44 | 4121231.61 | |
| MW_201.11156@RT_6.917 | 796607613.67 | 770830567.18 | 16977181.46 | |
| MW_202.04554@RT_10.888 | 3407353.26 | 3836249.05 | 92476.40 | |
| MW_203.12715@RT_9.480 | 16642838.13 | 18684886.22 | 211713.63 | |
| MW_214.00900@RT_12.421 | 112649085.20 | 105552193.52 | 1085086.93 | |
| MW_215.04261@RT_1.974 | 113355551.76 | 102360974.10 | 8968654.21 | |
| MW_216.06114@RT_6.638 | 19593623.80 | 24090558.29 | 366464.89 | |
| MW_216.09981@RT_1.970 | 47899826.48 | 66963524.83 | 2093428.78 | |
| MW_218.16307@RT_5.460 | 89930866.16 | 90616177.58 | 251116.76 | |
| MW_225.07499@RT_4.711 | 103015717.33 | 108868453.87 | 436594.02 | |
| MW_226.05853@RT_2.614 | 84552214.98 | 88979893.78 | 18087717.08 | |
| MW_229.10628@RT_5.543 | 42997078.22 | 42680551.68 | 5262246.05 | |
| MW_230.09040@RT_10.434 | 44095376.29 | 45571045.69 | 7015849.01 | |
| MW_230.13792@RT_8.627 | 17942010.02 | 14330798.73 | 232591.65 | |
| MW_231.11079@RT_6.874 | 16689646.50 | 17826223.28 | 2352059.76 | |
| MW_234.08527@RT_10.478 | 77548022.98 | 95254861.28 | 6286449.71 | |
| MW_234.15798@RT_5.951 | 330829327.55 | 594963711.65 | 517660.61 | |
| MW_237.03086@RT_11.836 | 8098144.64 | 9186639.89 | 118885.59 | |
| MW_245.17390@RT_13.879 | 65485909.31 | 60316352.99 | 207659.80 | |
| MW_248.06443@RT_4.053 | 19821487.07 | 34534662.61 | 950770.96 | |
| MW_248.10026@RT_9.781 (1) | 441480981.20 | 394113280.40 | 95311805.62 | |
| MW_248.10026@RT_9.781 (2) | 152146320.12 | 171930107.85 | 6235735.95 | |
| MW_248.10085@RT_8.016 (1) | 121476372.80 | 126471516.81 | 8079555.98 | |
| MW_248.10085@RT_8.016 (2) | 108267774.22 | 130289788.04 | 12351146.99 | |
| MW_248.10085@RT_8.016 (3) | 43107818.62 | 43306003.61 | 9828210.11 | |
| MW_248.13723@RT_10.001 (1) | 58485760.56 | 73786064.07 | 211027.59 | |
| MW_248.13723@RT_10.001 (2) | 45462109.95 | 52273287.25 | 250949.70 | |
| MW_249.03070@RT_13.154 | 29080294.57 | 32522288.82 | 150337.03 | |
| MW_255.02291@RT_12.423 | 19795297.57 | 19380438.89 | 126108.61 | |
| MW_256.06953@RT_2.166 | 61376138.09 | 58506400.73 | 6040636.46 | |
| MW_259.16439@RT_13.838 | 30923017.29 | 26641244.78 | 185951.51 | |
| MW_260.13721@RT_6.892 | 91904004.46 | 113502554.87 | 654916.07 | |
| MW_265.11615@RT_9.534 | 10208504.38 | 10116696.65 | 2344336.14 | |
| MW_273.03346@RT_12.439 | 6427219.36 | 5684249.70 | 127165.09 | |
| MW_275.13687@RT_8.237 | 25277853.64 | 32419820.84 | 272495.93 | |
| MW_276.14328@RT_10.113 | 49267285.65 | 50784900.27 | 230425.40 | |
| MW_289.12743@RT_7.045 | 23438907.51 | 19562770.14 | 707339.95 | |
| MW_296.04943@RT_12.425 | 23764290.90 | 23134710.34 | 124528.79 | |
| MW_296.20981@RT_1.936 | 48084452.33 | 39581799.70 | 227482.22 | |
| MW_297.04530@RT_10.230 | 36024759.48 | 43225191.28 | 538793.16 | |
| MW_299.11162@RT_2.516 | 18377131.43 | 19398353.88 | 2070460.69 | |
| MW_300.05936@RT_12.340 | 4081259.84 | 5044586.61 | 999573.92 | |
| MW_301.11732@RT_5.003 | 38127783.21 | 46433218.19 | 383767.44 | |
| MW_303.15422@RT_11.640 | 146783163.80 | 169792818.07 | 142540.16 | |
| MW_303.17938@RT_10.309 | 15500287.28 | 17239692.48 | 179850.64 | |
| MW_310.18897@RT_1.849 | 29837865.32 | 31695360.36 | 1274676.05 | |
| MW_317.19505@RT_10.542 | 7748212.59 | 8060103.72 | 129864.96 | |
| MW_318.10622@RT_11.197 | 18128925.80 | 17400780.81 | 917381.62 | |
| MW_321.06957@RT_13.811 | 15465108.88 | 13036543.66 | 135871.61 | |
| MW_323.22076@RT_1.977 | 5221270.50 | 9671801.66 | 1170612.12 | |
| MW_324.15331@RT_13.690 | 5539957.74 | 4801933.45 | 163772.48 | |
| MW_331.18574@RT_9.885 | 12537414.35 | 17392699.86 | 142051.72 | |
| MW_349.14851@RT_11.447 | 24616690.29 | 21916640.54 | 155110.89 | |
| MW_350.15117@RT_8.553 | 6054606.54 | 8242577.74 | 244984.58 | |
| MW_357.19331@RT_14.070 | 224797871.18 | 244540275.03 | 253869.74 | |
| MW_368.24245@RT_12.683 | 7030726.52 | 6392524.67 | 183615.01 | |
| MW_368.34420@RT_1.924 | 3245717.32 | 3107261.71 | 140522.07 | |
| MW_374.10730@RT_11.416 | 13720674.15 | 14381570.68 | 175665.08 | |
| MW_377.13226@RT_7.361 | 6901804.94 | 4969821.86 | 1059776.81 | |
| MW_377.14332@RT_11.076 | 3532037.27 | 4426020.95 | 170630.86 | |
| MW_385.19950@RT_14.698 | 70812287.84 | 72394456.13 | 237623.19 | |
| MW_394.13506@RT_6.603 | 7809360.13 | 7954177.30 | 247940.01 | |
| MW_398.24318@RT_1.731 | 26714396.49 | 68799976.17 | 6661335.21 | |
| MW_404.15447@RT_11.236 | 11232719.04 | 14129526.18 | 183799.82 | |
| MW_406.02362@RT_12.452 | 1953453.39 | 1684380.78 | 82399.23 | |
| MW_412.13438@RT_6.720 | 9729617.16 | 10566756.72 | 246365.13 | |
| MW_421.21755@RT_10.392 | 3131053.28 | 2833265.87 | 159480.10 | |
| MW_448.34116@RT_1.759 | 95730999.06 | 87653911.78 | 20505821.83 | |
| MW_449.13409@RT_4.634 | 29137519.74 | 38454591.06 | 274010.42 | |
| MW_454.18162@RT_5.214 | 8013035.28 | 6951974.30 | 247393.05 | |
| MW_467.30117@RT_1.989 | 6760672.48 | 5071027.38 | 341767.76 | |
| MW_486.17144@RT_6.476 | 294884489.88 | 295082692.00 | 274652.67 | |
| MW_486.20679@RT_13.608 | 3707349.64 | 3086179.59 | 169156.91 | |
| MW_493.19609@RT_4.626 | 6482719.57 | 3622089.60 | 222016.80 | |
| MW_494.19230@RT_4.615 | 10103581.69 | 8380580.33 | 225335.22 | |
| MW_519.33305@RT_1.876 | 8740766.08 | 3032147.34 | 300021.09 | |
| MW_531.37766@RT_1.726 | 1152676.45 | 2848443.39 | 114534.32 | |
| MW_543.33299@RT_1.865 | 10005342.69 | 5684154.87 | 245818.56 | |
| MW_567.33266@RT_1.833 | 2142900.87 | 1015443.62 | 245390.10 | |
| MW_584.26375@RT_1.956 | 4433717.50 | 7256953.63 | 264916.35 | |
| MW_729.53081@RT_1.720 | 365807.37 | 1155858.17 | 76458.26 | |
| MW_805.56206@RT_1.712 | 2888321.61 | 986802.39 | 102205.03 | |
| MW_83.03722@RT_9.319 | 250411224.95 | 261423509.28 | 2802761.94 | |
| N~2~-Acetyl-L-ornithine | 694595572.30 | 854243335.17 | 6263031.16 | |
| N-(2-Cyanoethyl)-L-glutamine (1) | 43928860.77 | 46308202.58 | 5712260.41 | |
| N-(2-Cyanoethyl)-L-glutamine (2) | 15911920.10 | 23161798.04 | 2044584.22 | |
| N(2)-succinyl-L-glutamic acid | 28506866.34 | 29382850.72 | 6855229.84 | |
| N(2)-succinyl-L-ornithine | 288070775.30 | 255783089.05 | 25506445.34 | |
| "N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid" | 2647588135.75 | 2676907784.57 | 35023054.58 | |
| N-(3-Carboxypropyl)-L-glutamine | 533433198.90 | 400470392.27 | 41876281.24 | |
| N-(4-Amino-1-carboxybutyl)glutamic acid | 22417593.67 | 22572137.94 | 3000335.49 | |
| "N,4-Dinitroso-N-methylaniline" | 45726857.98 | 43540631.60 | 882425.34 | |
| N-(4-Oxobutyl)-L-glutamine | 83261358.35 | 74651481.80 | 3595412.24 | |
| "N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine" | 66187424.33 | 55081852.70 | 297692.24 | |
| N6-METHYLLYSINE (1) | 1056952704.77 | 1407301813.00 | 1648240.60 | |
| N6-METHYLLYSINE (2) | 22824524.00 | 29232831.29 | 372475.63 | |
| N-Acetyl-1-aspartylglutamic acid | 89901031.57 | 87766863.74 | 672066.80 | |
| N-Acetyl-6-oxo-L-norleucine | 58338998.40 | 66521003.55 | 17890048.62 | |
| N-Acetyl-b-D-glucosamine | 29322596.48 | 39582059.96 | 9610693.83 | |
| N-Acetyl-D-quinovosamine | 36888618.19 | 34715312.35 | 11055632.68 | |
| N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (1) | 759919809.35 | 591938310.77 | 120692385.47 | |
| N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (2) | 572712497.45 | 483684921.15 | 120071358.67 | |
| N-Acetylleucylleucine | 7663926.83 | 7649293.88 | 1330574.51 | |
| N-Acetyl-L-glutamic acid | 122046223.08 | 108922307.09 | 17188860.51 | |
| N-Acetyl-L-histidine | 43007511.02 | 38113411.60 | 1824085.12 | |
| N-acetyllysine | 103123154.02 | 130056028.42 | 14056783.68 | |
| N-ACETYLPUTRESCINE | 60541138.49 | 59783018.39 | 11939603.01 | |
| N-Benzylformamide | 95121113.97 | 133588444.00 | 10504048.00 | |
| "N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" | 16525736.74 | 22254632.16 | 29030132.43 | |
| N-glycoloyl-D-mannosaminolactone (1) | 53090374.77 | 44965074.05 | 8563014.82 | |
| N-glycoloyl-D-mannosaminolactone (2) | 63236494.34 | 63150364.52 | 13817866.70 | |
| N-Glycosyl-L-asparagine | 25172448.41 | 34390927.77 | 4659526.78 | |
| NI3400000 (1) | 21433290.51 | 20479568.68 | 3329046.33 | |
| NI3400000 (2) | 32158865.36 | 31889951.90 | 5377242.36 | |
| niacinamide | 310348039.82 | 314904381.55 | 48925182.44 | |
| Nicorandil | 10340655.71 | 8445275.75 | 1241838.75 | |
| nicotianamine | 44139300.23 | 31540793.57 | 1084808.00 | |
| Nicotinuric acid (1) | 789165061.85 | 769393712.45 | 248849874.63 | |
| Nicotinuric acid (2) | 112584624.93 | 108444978.49 | 29861815.21 | |
| Nitrosoguvacoline (1) | 287442509.20 | 234763513.82 | 22729405.17 | |
| Nitrosoguvacoline (2) | 82162787.28 | 90174618.58 | 3903818.58 | |
| Nitrosoguvacoline (RT = 2.722) | 1749006608.50 | 1719454215.42 | 51193842.40 | |
| N-Methylglutamine | 88172184.83 | 74486117.14 | 6261621.01 | |
| "N,N-Dihydroxy-L-valine" | 26963490.94 | 29919251.76 | 6035845.84 | |
| "N,N-DIMETHYLARGININE (RT = 11.881)" | 697056376.12 | 944113325.52 | 586008.46 | |
| "N,N-dimethylarginine (RT = 13.597)" | 10546218.40 | 11652008.89 | 315861.83 | |
| N-Nitrosoproline | 6213828.32 | 7789157.84 | 773010.76 | |
| "N,N,N-TRIMETHYLLYSINE" | 861149469.67 | 889821633.77 | 620849.02 | |
| Nopaline | 10593812.76 | 12390497.21 | 205599.12 | |
| "Norspermidine-2,3-dihydroxybenzoate" | 9064171.11 | 11012486.81 | 213123.99 | |
| NORURON | 8706250.67 | 8716577.67 | 1805195.21 | |
| N-Propanoylimidazole (1) | 296168141.75 | 244420139.20 | 33656276.11 | |
| N-Propanoylimidazole (2) | 196446802.72 | 173287971.80 | 46449353.93 | |
| NPYR | 70281919.81 | 74607941.08 | 12131060.49 | |
| Nudifloramide | 170977846.65 | 200917581.95 | 10613191.03 | |
| Olaquindox [BAN:INN] | 15623001.01 | 18113301.80 | 220105.24 | |
| ornithine | 141740750.43 | 143214678.80 | 18398764.30 | |
| Orotic acid | 37621860.61 | 38754927.82 | 392690.73 | |
| Oseltamivir | 14992409.95 | 13378359.16 | 343516.81 | |
| O-SUCCINYL-HOMOSERINE | 29605682.19 | 36493032.87 | 10476557.52 | |
| oxiracetam | 133721937.50 | 125158616.58 | 9424616.06 | |
| OXOPROLINE/PYROGLUTAMATE | 31298534.80 | 28173332.80 | 4867271.85 | |
| Oxynicotinamide | 208772416.55 | 188933329.32 | 52975067.15 | |
| Palmitoyl sphingomyelin | 2935326.18 | 1168656.79 | 145317.81 | |
| Palustrine | 6328297.03 | 13628687.01 | 349609.92 | |
| p-aminobenzoate | 1071289322.75 | 983873875.25 | 5671828.26 | |
| PANTOTHENATE | 8102300556.25 | 11188112554.00 | 2711894.73 | |
| PC | 4638282.75 | 1911483.93 | 138322.41 | |
| "PC(20:1(11Z)/18:3(9Z,12Z,15Z))" | 2189433.07 | 875050.50 | 103544.81 | |
| pentabamate | 30567860.12 | 29672736.52 | 468156.81 | |
| phenylalanine | 2328347487.75 | 3001885534.75 | 145317834.20 | |
| phosphocholine | 325297929.65 | 310259703.43 | 8132452.38 | |
| phosphoethanolamine | 7265482.50 | 6879427.41 | 144415.28 | |
| Picolinamide | 143199269.93 | 123732982.96 | 24059782.35 | |
| Pipecolate | 206767183.20 | 208548060.72 | 4147015.32 | |
| Pipecolinic acid degenate | 1563103653.75 | 1764262154.25 | 9451066.71 | |
| Pipecolinic acid degenerate | 89173296.19 | 70518062.65 | 6456511.91 | |
| Pipecolinic acid (tail) (1) | 81306427.98 | 106008511.66 | 2820077.67 | |
| Pipecolinic acid (tail) (2) | 13442072.31 | 13846596.02 | 2455184.20 | |
| Piperidine (1) | 277115142.60 | 434920977.18 | 4175094.18 | |
| Piperidine (2) | 281791255.90 | 296553436.68 | 3686283.32 | |
| Piracetam | 459193745.15 | 392731881.65 | 13629611.73 | |
| Piracetam (tail) (1) | 229156265.55 | 252195155.16 | 58748775.75 | |
| Piracetam (tail) (2) | 65309348.55 | 68493450.75 | 21741192.56 | |
| Pirbuterol | 56999396.26 | 60000062.84 | 14110233.35 | |
| Pirbuterol degenerate | 67229503.54 | 58965319.09 | 19010194.74 | |
| porphobilinogen | 22596641.72 | 19576652.07 | 5332936.53 | |
| Pregabalin | 1504788897.75 | 1542236029.42 | 369354.70 | |
| Proacaciberin | 2187026.00 | 3803592.03 | 199165.54 | |
| Proclavaminic acid | 31722395.36 | 43440561.39 | 9352265.69 | |
| Pro-Hyp (1) | 328805556.18 | 334126047.95 | 1634093.90 | |
| Pro-Hyp (2) | 315546164.00 | 316708755.07 | 1112527.36 | |
| Pro-Hyp (3) | 39108601.63 | 41930611.27 | 1690337.59 | |
| Pro-Hyp (4) | 36318903.29 | 39045581.07 | 9994344.77 | |
| proline (1) | 5387119282.25 | 6741723886.50 | 43521814.15 | |
| Proline (2) | 191237471.30 | 196194127.18 | 33441448.89 | |
| Proline (3) | 35214755.12 | 40061481.88 | 7721500.16 | |
| Prolylglycine | 140444427.40 | 145722519.32 | 6403633.18 | |
| Prolylleucine | 48547486.60 | 45880985.59 | 858188.53 | |
| propionylcarnitine | 110395240.61 | 133322647.53 | 696709.20 | |
| pseudouridine | 20075861.48 | 18742251.59 | 5837227.16 | |
| Pyrazinoic acid | 246652821.22 | 242327851.88 | 8878596.10 | |
| Pyrimidine | 72710916.38 | 55287154.81 | 12479200.09 | |
| (_)-Riboflavin | 3343704.86 | 3710421.86 | 282858.60 | |
| (S)-ACPA | 43790662.36 | 38188862.20 | 8062057.34 | |
| (S)-ACPA (tail) (RT = 2.367) (1) | 336626507.70 | 352934349.21 | 19261713.31 | |
| (S)-ACPA (tail) (RT = 2.367) (2) | 179762664.33 | 172450331.55 | 35754736.51 | |
| S-Adenosyl-L-Homocysteine | 3949688.60 | 4503764.93 | 196203.45 | |
| S-Adenosyl-L-methionine | 119634435.78 | 115517688.55 | 200617.39 | |
| Safrole | 7093005.09 | 6701974.27 | 1949700.11 | |
| Sakuranin | 7175766.73 | 9538131.81 | 272242.75 | |
| Samandarin | 3802981.46 | 1227422.43 | 137372.71 | |
| serine | 138403306.75 | 160877929.82 | 14607262.75 | |
| Stachydrine | 20203491.56 | 24401095.40 | 6948678.13 | |
| Stavudine | 73692698.36 | 73094794.58 | 20925543.18 | |
| streptidine | 207493129.65 | 166136863.12 | 202174.42 | |
| Succinyladenosine | 48398625.48 | 51761070.63 | 1502906.43 | |
| taurine | 210107894.82 | 290139542.62 | 182108.22 | |
| Thiamine | 150934629.18 | 158163047.32 | 697037.24 | |
| Thiamine RTshift | 150880152.28 | 155407396.38 | 1449713.13 | |
| THREONIC ACID | 21430857.86 | 21758685.84 | 7833859.85 | |
| threonine | 1097727127.72 | 1424034026.50 | 38764293.19 | |
| Threonine degenerate | 1944116683.25 | 2028686614.72 | 544140822.80 | |
| Threonine (tail) | 264604327.93 | 288215861.48 | 75758209.41 | |
| THTC | 67773058.98 | 107955094.19 | 414760.82 | |
| Thymidine | 246667660.00 | 200874821.40 | 57020079.68 | |
| Thymine (1) | 13184690582.00 | 11341380464.75 | 558288011.90 | |
| Thymine (2) | 51998407.57 | 49436190.69 | 11060833.04 | |
| Thymine degenerate | 37719421.67 | 33468679.98 | 9716353.42 | |
| thymine glycol | 19212048.38 | 20163973.59 | 754621.75 | |
| Tilarginine | 215430809.10 | 249155122.53 | 918962.04 | |
| trans-3-Indoleacrylic acid | 767611709.00 | 734852995.73 | 69798438.56 | |
| triaziquone | 240257173.93 | 211045237.97 | 641882.20 | |
| Troxacitabine | 14525535.70 | 10285833.57 | 764642.98 | |
| tryptophan | 803869486.05 | 779601273.02 | 73227925.47 | |
| tyrosine | 537621668.88 | 764514980.58 | 59432222.14 | |
| Ulodesine | 23343755.38 | 14981477.10 | 854332.34 | |
| Uracil | 1353944943.83 | 1161441699.62 | 56078183.26 | |
| Ureidosuccinic acid | 10383739.57 | 9911803.34 | 2959687.79 | |
| valine | 1830211720.50 | 1981082446.75 | 223017067.87 | |
| Veronal (1) | 417388825.02 | 377092849.45 | 83236287.05 | |
| Veronal (2) | 412031729.68 | 493694860.07 | 44735771.96 | |
| Veronal (3) | 361876170.32 | 285316747.70 | 28792612.81 | |
| Veronal (4) | 88224714.91 | 67245348.08 | 20345911.61 | |
| vinylglycine (1) | 2031043166.50 | 2188581496.85 | 578854429.43 | |
| vinylglycine (20 | 258413231.90 | 272264057.35 | 54653789.13 | |
| vinylglycine (tail) | 69400957.61 | 72956117.78 | 15971911.66 | |
| Vorinostat | 14105833.48 | 13116036.76 | 781365.34 | |
| YR0513000 (1) | 263697828.05 | 255374033.02 | 2817459.52 | |
| YR0513000 (2) | 27366790.03 | 25576024.05 | 3033165.44 | |
| YR0513000 (3) | 16261987.15 | 15073521.71 | 4789914.27 | |
| YV8195000 | 102016239.28 | 117600510.28 | 1120054.18 |
Factors:
| F1 | Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):PolyIC | Collection Timepoint:48 Hrs |
| F2 | Sample source:embryonic CSF | Developmental Timepoint:E14.5 | Maternal Treatment (injection):saline | Collection Timepoint:48 Hrs |
| F3 | Sample source:mock | Developmental Timepoint:- | Maternal Treatment (injection):- | Collection Timepoint:- |
