#METABOLOMICS WORKBENCH lizhu_20250211_185027 DATATRACK_ID:5618 STUDY_ID:ST003736 ANALYSIS_ID:AN006131 PROJECT_ID:PR002322
VERSION 1
CREATED_ON February 16, 2025, 5:14 pm
#PROJECT
PR:PROJECT_TITLE The Chromosome-Scale Assembly and Multi-Omics Analysis Reveal Adaptive Evolution
PR:PROJECT_TITLE and Nitrogen Utilization Mechanisms in Edible Grass (Rumex patientia L.× Rumex
PR:PROJECT_TITLE tianschanicus A. LOS)
PR:PROJECT_SUMMARY Edible grass (Rumex patientia L.× Rumex tianschanicus A. LOS), a perennial
PR:PROJECT_SUMMARY herbaceous plant from the Polygonaceae family, boasts a high protein content and
PR:PROJECT_SUMMARY rapid growth rate, making it a promising solution to feed shortages as a forage
PR:PROJECT_SUMMARY protein source. In this study, we utilized the PacBio sequencing platform and
PR:PROJECT_SUMMARY integrated methods including Hi-C to achieve a chromosomal-scale assembly of the
PR:PROJECT_SUMMARY R. patientia genome. The assembled genome spans 2.19 Gb with an N50 of 18.84 Mb,
PR:PROJECT_SUMMARY and 93.61% (2.05 Gb) of the assembly has been allocated to 30 pseudochromosomes.
PR:PROJECT_SUMMARY Comparative genomic analysis has revealed significant expansion of gene families
PR:PROJECT_SUMMARY involved in nitrogen metabolism and D-glutamine and D-glutamate metabolism
PR:PROJECT_SUMMARY pathways, which are responsible for the plant's strong nitrogen utilization
PR:PROJECT_SUMMARY capabilities and high protein content. Additionally, expansions in gene families
PR:PROJECT_SUMMARY associated with the Wnt signaling pathway, ubiquitin-mediated proteolysis, Toll
PR:PROJECT_SUMMARY and Imd signaling pathways, TGF-β signaling pathway, protein processing in the
PR:PROJECT_SUMMARY endoplasmic reticulum, photosynthesis-antenna proteins, circadian rhythm, and
PR:PROJECT_SUMMARY cell cycle pathways are closely related to the rapid growth and development of
PR:PROJECT_SUMMARY R. patientia. We have also identified the rhizosphere microbiome of R. patientia
PR:PROJECT_SUMMARY and, by integrating metabolomic data from root tissues and soil, found that
PR:PROJECT_SUMMARY during rapid growth phases, the plant secretes various apigenin-like compounds
PR:PROJECT_SUMMARY into the soil, enhancing the symbiotic nitrogen-fixing capabilities and
PR:PROJECT_SUMMARY potentially providing nitrogen sources to the leaves through symbiotic nitrogen
PR:PROJECT_SUMMARY fixation. Our research provides crucial insights into the genetic basis of R.
PR:PROJECT_SUMMARY patientia 's utility as a forage protein source.
PR:INSTITUTE Hunan Agricultural University
PR:LAST_NAME li
PR:FIRST_NAME zhu
PR:ADDRESS 1 Nongda Road, Changsha City, Hunan Province, Changsha, Hunan, 410128, China
PR:EMAIL lizhu@stu.hunau.edu.cn
PR:PHONE 15211045071
#STUDY
ST:STUDY_TITLE The Chromosome-Scale Assembly and Multi-Omics Analysis Reveal Adaptive Evolution
ST:STUDY_TITLE and Nitrogen Utilization Mechanisms in Edible Grass (Rumex patientia L.× Rumex
ST:STUDY_TITLE tianschanicus A. LOS)
ST:STUDY_SUMMARY Edible grass (Rumex patientia L.× Rumex tianschanicus A. LOS), a perennial
ST:STUDY_SUMMARY herbaceous plant from the Polygonaceae family, boasts a high protein content and
ST:STUDY_SUMMARY rapid growth rate, making it a promising solution to feed shortages as a forage
ST:STUDY_SUMMARY protein source. In this study, we utilized the PacBio sequencing platform and
ST:STUDY_SUMMARY integrated methods including Hi-C to achieve a chromosomal-scale assembly of the
ST:STUDY_SUMMARY R. patientia genome. The assembled genome spans 2.19 Gb with an N50 of 18.84 Mb,
ST:STUDY_SUMMARY and 93.61% (2.05 Gb) of the assembly has been allocated to 30 pseudochromosomes.
ST:STUDY_SUMMARY Comparative genomic analysis has revealed significant expansion of gene families
ST:STUDY_SUMMARY involved in nitrogen metabolism and D-glutamine and D-glutamate metabolism
ST:STUDY_SUMMARY pathways, which are responsible for the plant's strong nitrogen utilization
ST:STUDY_SUMMARY capabilities and high protein content. Additionally, expansions in gene families
ST:STUDY_SUMMARY associated with the Wnt signaling pathway, ubiquitin-mediated proteolysis, Toll
ST:STUDY_SUMMARY and Imd signaling pathways, TGF-β signaling pathway, protein processing in the
ST:STUDY_SUMMARY endoplasmic reticulum, photosynthesis-antenna proteins, circadian rhythm, and
ST:STUDY_SUMMARY cell cycle pathways are closely related to the rapid growth and development of
ST:STUDY_SUMMARY R. patientia. We have also identified the rhizosphere microbiome of R. patientia
ST:STUDY_SUMMARY and, by integrating metabolomic data from root tissues and soil, found that
ST:STUDY_SUMMARY during rapid growth phases, the plant secretes various apigenin-like compounds
ST:STUDY_SUMMARY into the soil, enhancing the symbiotic nitrogen-fixing capabilities and
ST:STUDY_SUMMARY potentially providing nitrogen sources to the leaves through symbiotic nitrogen
ST:STUDY_SUMMARY fixation. Our research provides crucial insights into the genetic basis of R.
ST:STUDY_SUMMARY patientia 's utility as a forage protein source.
ST:INSTITUTE Hunan Agricultural University
ST:LAST_NAME li
ST:FIRST_NAME zhu
ST:ADDRESS 1 Nongda Road, Changsha City, Hunan Province, Changsha, Hunan, 410128, China
ST:EMAIL lizhu@stu.hunau.edu.cn
ST:PHONE 15211045071
#SUBJECT
SU:SUBJECT_TYPE Plant
SU:SUBJECT_SPECIES Rumex patientia L.× Rumex tianschanicus A. LOS
#SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS - T-G3-1 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 RAW_FILE_NAME(Raw file name)=T2306067a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306067a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G3-2 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 RAW_FILE_NAME(Raw file name)=T2306068a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306068a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G3-3 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 RAW_FILE_NAME(Raw file name)=T2306069a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306069a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G3-4 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 RAW_FILE_NAME(Raw file name)=T2306070a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306070a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G3-5 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 RAW_FILE_NAME(Raw file name)=T2306071a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306071a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G3-6 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 RAW_FILE_NAME(Raw file name)=T2306072a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306072a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G9-1 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 RAW_FILE_NAME(Raw file name)=T2306073a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306073a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G9-2 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 RAW_FILE_NAME(Raw file name)=T2306074a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306074a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G9-3 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 RAW_FILE_NAME(Raw file name)=T2306075a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306075a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G9-4 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 RAW_FILE_NAME(Raw file name)=T2306076a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306076a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G9-5 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 RAW_FILE_NAME(Raw file name)=T2306077a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306077a_N.wiff
SUBJECT_SAMPLE_FACTORS - T-G9-6 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 RAW_FILE_NAME(Raw file name)=T2306078a_P.wiff; RAW_FILE_NAME(Raw file name)=T2306078a_N.wiff
#COLLECTION
CO:COLLECTION_SUMMARY All plant materials used in this study were collected and utilized in accordance
CO:COLLECTION_SUMMARY with local, national, and international guidelines and regulations. Necessary
CO:COLLECTION_SUMMARY permissions for sample collection were obtained from relevant authorities, and
CO:COLLECTION_SUMMARY no protected or endangered species were involved in this research. R. patientia
CO:COLLECTION_SUMMARY was cultivated at Hunan Agricultural University, located in Changsha City, Hunan
CO:COLLECTION_SUMMARY Province, for comprehensive molecular profiling. We collected fresh, healthy
CO:COLLECTION_SUMMARY roots and leaves from plants at two distinct growth stages, specifically on the
CO:COLLECTION_SUMMARY 3rd and 9th days after planting, with six biological replicates at each time
CO:COLLECTION_SUMMARY point to ensure statistical robustness.
CO:SAMPLE_TYPE Rhizosphere soil
#TREATMENT
TR:TREATMENT_SUMMARY Immediately post-collection, samples were submerged in liquid nitrogen to halt
TR:TREATMENT_SUMMARY metabolic activities and maintain biochemical integrity. Each sample was
TR:TREATMENT_SUMMARY subsequently finely ground in liquid nitrogen, and the resulting homogenized
TR:TREATMENT_SUMMARY tissue was divided into aliquots: one for RNA extraction, another for protein
TR:TREATMENT_SUMMARY isolation, and additional portions for Untargeted metabolomics analysis. This
TR:TREATMENT_SUMMARY meticulous division guarantees consistent and comparative datasets across
TR:TREATMENT_SUMMARY transcriptomic, proteomic, and metabolomic analyses.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Take out the sample from the -80°C refrigerator and thaw it on ice. Mix 500 mg
SP:SAMPLEPREP_SUMMARY of the sample and 1000 µL of 70% methanol water internal standard extractant,
SP:SAMPLEPREP_SUMMARY vortex for 3 minutes, then sonicate for 10 minutes in ice water bath, and stand
SP:SAMPLEPREP_SUMMARY still at -20°C for 30 minutes. Centrifuge (12000 rpm, 4°C) for 10 min, and
SP:SAMPLEPREP_SUMMARY transfer 300 µL of the supernatant to a new centrifugal tube. Finally centrifuge
SP:SAMPLEPREP_SUMMARY (12000 rpm, 4°C) for 3 min and take the supernatant for analysis. All
SP:SAMPLEPREP_SUMMARY samples were acquired by the LC-MS system followed machine orders. The
SP:SAMPLEPREP_SUMMARY analytical conditions were as follows, UPLC: column, Waters ACQUITY UPLC HSS T3
SP:SAMPLEPREP_SUMMARY C18 (1.8 µm, 2.1 mm*100 mm); column temperature, 40℃; flow rate, 0.4
SP:SAMPLEPREP_SUMMARY mL/min; injection volume, 2 μL; solvent system, water (0.1% formic acid):
SP:SAMPLEPREP_SUMMARY acetonitrile (0.1% formic acid); The column was eluted with 5% mobile phase B
SP:SAMPLEPREP_SUMMARY (0.1% formic acid in acetonitrile) at 0 minute followed by a linear gradient to
SP:SAMPLEPREP_SUMMARY 90% mobile phase B (0.1% formic acid in acetonitrile) over 11 minutes, held for
SP:SAMPLEPREP_SUMMARY 1 minute, and then come back to 5% mobile phase B within 0.1 minute, held for
SP:SAMPLEPREP_SUMMARY 1.9 minutes.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Shimadzu 20AD
CH:COLUMN_NAME Waters ACQUITY UPLC HSS C18 (100 x 2.1 mm, 1.8 µm)
CH:SOLVENT_A 100% Ultrapure water; 0.1% formic acid
CH:SOLVENT_B 100% Acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT 0 - 11 min 95% A (5% B) to 10% A (90% B); 11.0 - 12.0 10% A; at 12.1 min quickly
CH:FLOW_GRADIENT adjusted to 95% A (5% B); 12.1 - 14.0 min 95% A (5% B)
CH:FLOW_RATE 0.40 mL/min
CH:COLUMN_TEMPERATURE 40℃
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME ABI Sciex 6600 TripleTOF
MS:INSTRUMENT_TYPE Triple TOF
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS All samples were acquired by the LC-MS system followed machine orders. The
MS:MS_COMMENTS analytical conditions were as follows, UPLC: column, Waters ACQUITY UPLC HSS T3
MS:MS_COMMENTS C18 (1.8 µm, 2.1 mm*100 mm); column temperature, 40℃; flow rate, 0.4
MS:MS_COMMENTS mL/min; injection volume, 2 μL; solvent system, water (0.1% formic acid):
MS:MS_COMMENTS acetonitrile (0.1% formic acid); The column was eluted with 5% mobile phase B
MS:MS_COMMENTS (0.1% formic acid in acetonitrile) at 0 minute followed by a linear gradient to
MS:MS_COMMENTS 90% mobile phase B (0.1% formic acid in acetonitrile) over 11 minutes, held for
MS:MS_COMMENTS 1 minute, and then come back to 5% mobile phase B within 0.1 minute, held for
MS:MS_COMMENTS 1.9 minutes.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS µg/g
MS_METABOLITE_DATA_START
Samples T-G3-1 T-G3-2 T-G3-3 T-G3-4 T-G3-5 T-G3-6 T-G9-1 T-G9-2 T-G9-3 T-G9-4 T-G9-5 T-G9-6
Factors Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 Sample date:3 day | Sample source:Rhizosphere soil | Group:T-G3 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9 Sample date:9 day | Sample source:Rhizosphere soil | Group:T-G9
3-(Imidazol-4-yl)-2-oxopropyl phosphate(2-) 306665.59 342984.98 372944.17 382632.53 105184.73 270944.84 92381.75 161564.26 209944.89 175671.94 191443.84 114443.71
Chlorimuron 4737.12 4358.53 5218.84 19459.94 5668.77 5189.06 3770.80 5558.36 11235.36 9199.24 8942.90 4885.37
Methylparaben 1560.98 1033.41 1507.46 2401.01 1307.29 1505.50 1155.75 1057.82 1409.60 1280.85 1650.32 1351.72
Trehalose 112747.43 43125.17 29239.37 19388.72 737405.16 394699.43 323573.70 294569.55 168195.56 314996.04 151818.78 212884.59
6-Bromoquinoline-2-carbaldehyde 1275.97 6389.13 3058.42 1862.26 9923.40 2272.77 1076.91 1615.12 2078.41 998.44 1716.37 1446.80
Dihydrojasmonic acid 304.04 259.60 349.28 417.36 438.07 362.74 376.71 306.06 240.61 162.77 266.42 305.14
Mallotochromene 3172.24 1125.68 1948.21 1168.67 42.53 667.50 127.72 20.04 40.15 57.64 108.14 289.68
Chloramphenicol sodium succinate 3680.07 1536.42 602.70 252.95 8325.92 8541.71 13778.66 12193.93 16514.09 12125.84 20897.54 8822.15
Isobutyric Acid Anhydride 3133259.00 2306882.21 2580355.76 2027379.86 2668674.50 2583291.31 2190908.71 2662577.11 2915433.22 2736363.63 2564134.97 2351019.38
19-Oxoandrostenedione 88.36 565.11 67.37 437.54 633.36 1122.59 2.84 71.62 3.80 1.82 22.67 3.41
Fluoxetine glucuronide 22193.98 10.09 19163.56 200312.14 14991.24 20940.23 360.42 10.11 14340.72 15073.75 7778.22 7.34
2-Oxosuberate 13571.12 8653.36 7272.57 6197.39 6479.81 6144.81 4615.98 5460.28 6115.17 5702.62 5604.09 7224.24
2'-Deoxyguanosine 1700.21 1753.40 2214.17 2526.69 744.77 2847.23 999.75 1083.30 1574.56 1090.49 1033.56 1117.76
2,4-Di-tert-butylphenol 103935.39 83852.21 89170.22 99744.98 112182.46 107977.16 114698.15 94073.74 109338.11 86387.09 94152.22 101306.93
Dihydroxyacetone 3411.21 8203.12 4937.33 7235.30 3159.04 1581.12 3160.33 3404.07 1898.40 1272.25 3363.36 3935.08
4-Chlorochalcone 6488.45 6154.04 6387.23 7237.14 6421.92 6477.60 6845.24 5915.85 6351.43 6218.29 5826.41 5186.89
Eugenol sulfate 1722.61 1995.79 1933.54 2047.12 2006.89 1659.00 1960.78 1845.05 1878.96 1888.90 1473.24 1723.32
2,5-Bis(trifluoromethyl)benzenesulfonamide 262657.90 246168.96 251191.54 330964.66 202993.50 199664.27 101385.57 204513.45 349614.27 261917.89 152492.31 218845.44
2'-Deoxycytidine 7371.49 7332.72 6740.51 6702.38 7446.52 6558.01 6335.77 5447.19 5988.66 5356.43 4927.83 5251.77
2,4-Toluenediamine 49199.51 53173.49 47843.82 49655.70 59858.15 54151.78 55367.28 55607.11 56221.34 56297.98 46717.82 44946.54
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea 24677.63 16200.62 26359.97 20496.09 21520.64 26559.90 22701.67 21331.62 36759.69 48027.86 21400.81 24112.65
4-Methoxycinnamic acid 24429.90 26197.78 24673.83 26065.00 29313.41 29135.81 33779.58 31554.26 33503.56 32911.75 28728.86 30206.86
Guaifenesin 3596.96 2556.36 2723.79 3086.42 3069.44 3245.62 3541.15 3089.30 4064.63 3382.09 4355.18 3740.50
3-Hydroxy-2-naphthoic acid 4515.54 3523.26 5480.77 5791.84 5821.47 4707.53 3205.46 4016.93 109867.77 8985.73 5256.18 4310.45
6-Chloro-2-(2-chloroethyl)-1H-benzimidazole 2988.58 3191.06 2775.69 2740.14 2278.47 3014.52 2939.51 3457.19 2407.82 2665.47 3101.71 2075.56
Amaranth 30709.54 35195.80 36715.25 35406.14 11541.51 25243.57 12649.86 17977.81 22642.37 19060.72 20866.27 13950.41
3-(2-Chloro-5-fluorophenyl)-3-oxopropionitrile 594.68 608.32 475.46 607.41 1278.89 1325.25 10640.54 4643.48 3185.21 20336.48 3260.55 962.15
1-(5-Bromopyrimidin-2-yl)-3-piperidinol 1356043.27 94249.15 284134.90 942681.27 143791.37 114851.24 119004.66 840874.57 1070642.13 171289.09 301298.36 1064443.20
Veliparib 3384.67 2430.84 3072.20 3322.27 3081.63 2146.11 2887.11 3089.97 3518.45 2863.68 2308.25 3452.13
Glycobismine A 4123.53 4119.61 4197.09 4708.78 5216.68 4712.83 5469.75 5419.71 5598.23 5173.41 5048.56 5196.97
[2-(Dimethoxymethyl)-1-heptenyl]benzene 3701.05 3664.19 3461.52 3484.92 3730.32 3466.92 4021.73 3276.84 3262.48 3512.17 2916.69 3445.81
Diphenylmethanol 9491.21 11184.29 10152.53 14098.67 11076.55 10089.82 9717.09 9006.33 9848.03 8498.39 9233.93 7901.46
Amylose 7826.42 7159.96 7541.55 6784.61 10379.83 8944.37 7537.73 8133.32 7716.92 5962.17 8402.43 8484.47
4-Chloro-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine 3672.18 3935.26 6204.43 6334.63 1309.52 3936.64 4664.37 5570.41 4644.43 1750.40 4101.31 4250.79
5-Bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene 67056.33 69927.66 72733.74 70592.90 72151.83 71357.63 76515.48 71355.15 74630.88 76981.01 72368.62 75678.18
5,12-Dihydroxyicosa-6,8,10-trienoic acid 3104.35 3640.78 2665.44 3711.10 2127.89 4583.63 6999.32 7326.65 3413.68 2298.06 3191.47 2548.05
Tartaric acid 10894.38 6451.58 8287.25 8802.02 9113.90 3364.23 10626.22 8788.20 11014.59 14236.88 8633.50 9851.03
Dimethyl 2,6-dibromoheptanedioate 3852.97 7802.24 4361.36 8546.80 5484.60 5121.33 4475.02 5007.40 6684.74 9741.89 5097.87 6562.88
1-Naphthylacetic acid 13776.83 2898.24 432.70 1300.17 20424.60 19982.70 33702.03 28883.06 18009.89 31079.67 21993.11 36661.87
Tert-butyl 4-((3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methoxy)piperidine-1-carboxylate 2088.48 2784.97 3180.37 4389.55 3745.17 4038.66 6694.33 3135.20 4706.48 5754.80 6242.17 6944.50
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((methylthio)methyl)- 2264.51 933.23 37.62 331.74 3098.46 3438.91 2617.78 3655.46 2743.81 3054.34 3248.10 4641.89
Mirtazapine 1958.13 1931.28 2822.56 2905.80 2321.59 4912.85 1659.81 2183.85 1982.32 3041.62 1772.39 2931.82
(S,E)-3-(6-bromopyridin-2-yl)-2-cyano-N-(1-phenylbutyl)acrylamide 1273370.50 752611.47 967162.72 846695.48 1319548.80 1083133.02 644443.46 959320.89 1464632.88 629987.21 1012783.16 1151674.47
Poly(galactosylglycerol phosphate) 541.73 950.45 1007.69 1783.03 3445.45 1827.54 1346.43 914.37 1061.85 598.06 753.03 868.48
Butoxycarbonylmethyl butyl phthalate 194.89 236.64 222.59 410.30 238.93 192.20 431.72 252.18 181.74 166.59 208.84 454.36
4-(Methylsulfonyl)-2-nitrobenzaldehyde 28666.47 53824.52 22991.49 23949.88 33924.39 6940.74 17424.76 17629.32 24970.46 46148.74 21091.28 25131.60
Rutaecarpine 23932.37 23679.14 22367.98 22926.11 24922.50 22425.45 22569.83 21393.42 21369.34 21462.97 18426.09 18899.72
4,4'-Methylenebis(2-methylaniline) 185.68 106.87 61.83 316.03 155.04 287.53 88.31 176.55 102.34 109.56 77.84 174.62
Armillarin 8038.40 6532.68 6610.38 7266.31 6637.24 10609.08 6224.66 10077.04 7049.11 5371.67 6176.96 6673.71
Indole-3-propionic acid 43038.25 26757.15 35090.60 37370.64 37830.74 44653.94 39065.10 37218.55 47236.67 59822.36 36300.48 37280.25
Pseudolaric acid B 163.70 609.55 888.05 933.66 838.87 1223.60 1307.21 1052.97 368.55 659.73 1455.76 1137.46
28-Homobrassinolide 26828.77 34228.37 24802.44 39931.75 28170.64 28814.37 26998.76 24321.52 27311.39 20041.82 21673.83 26096.03
2-Methyl-3-(pyrimidin-2-YL)propanoic acid 120952.08 203393.73 186410.91 114946.83 239226.74 198814.60 215327.24 211919.77 221282.55 203565.63 189127.75 155908.72
Dehydrochorismic acid 22152.76 18652.16 15267.93 10391.08 17566.85 9809.24 7015.55 9757.02 10379.12 11128.56 10266.79 11908.68
10-Deoxymethynolide 4580.37 3568.20 4069.96 4690.01 4109.07 4467.84 4684.27 3292.30 3935.35 3955.69 3784.58 3947.98
1,2,4,5,7,8-Hexathionane 4247.05 4289.15 4177.21 4279.28 4403.93 4471.41 2651.37 3784.85 3871.03 4466.21 4136.42 2656.58
Sedoheptulose 1,7-bisphosphate 76356.66 70888.76 72966.22 72012.39 72981.11 75822.57 95176.96 71915.91 72384.37 76432.58 71304.90 63026.02
D-Fructose-1,6-Biphosphate-Trisodium Salt 38816.93 39249.29 37189.38 36216.38 37090.63 38296.07 47189.16 50141.14 36005.20 38767.35 40676.37 37444.59
5,6-Epoxy-5,6-dihydro-12'-apo-b-carotene-3,12'-diol 120.76 130.09 117.66 269.83 204.60 220.05 198.64 225.09 145.36 194.39 170.02 150.12
Grossamide 2375.89 1698.04 2460.01 7521.23 17712.78 4926.17 4263.18 4671.79 6742.17 4225.79 3263.00 2985.85
Coniferyl acetate 3086.87 3896.63 4145.12 5065.89 4594.69 4622.94 6169.33 4567.00 4633.17 4283.49 2906.10 3543.89
Methyl aminolevulinate hydrochloride 2662.62 2734.67 2705.88 2544.41 2867.87 2435.63 2535.14 2447.86 2683.12 2526.88 2613.44 2761.89
8,15-DiHETE 9597.32 10307.25 9505.00 17565.96 11094.39 9398.54 9604.31 9144.99 9026.57 4934.69 7118.05 9273.80
Dizocilpine 16069.18 14811.45 15557.63 15322.37 10491.14 15365.66 13949.53 14287.37 14496.45 14474.45 13425.73 14472.07
Glutethimide 1059.27 1442.88 1470.00 1764.57 2089.99 2082.63 2685.94 2313.79 2236.52 2339.38 2196.21 2023.55
1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide 3966.50 2753.34 3666.91 2725.76 3527.76 1596.94 2133.05 3341.42 3622.66 125.65 4054.53 2628.90
Ethyl 1-(chlorosulfonyl)piperidine-3-carboxylate 13046.68 5894.24 7806.76 7027.44 7174.41 7743.92 4528.47 20657.49 14449.86 5340.47 4622.71 7134.67
Geranyl diphosphate 7751.09 6325.87 6565.33 6813.81 5710.88 7864.03 4374.35 6957.16 6971.41 7714.01 6967.45 8729.07
2-O-(3,5-Dimethoxy-4-hydroxycinnamoyl)-L-malic acid 200867.42 120931.45 162004.13 180473.00 178575.92 220411.80 188879.60 184381.61 235504.30 322746.32 174365.38 183622.39
Mepenzolate bromide 1961.78 1423.34 1717.04 1634.66 1960.97 1448.41 1992.88 1804.00 1767.02 2078.86 1661.94 1836.74
leukotriene E4 9812.76 8929.92 7967.28 10844.38 8928.56 13215.23 11905.42 11643.92 11927.09 6690.31 8288.32 9093.65
Acetylhomoserine 252.57 252.69 175.42 270.31 198.00 188.68 253.54 304.78 149.56 190.07 168.96 91.24
Lovastatin acid 1262.52 1823.12 1960.15 3005.98 2736.35 3113.52 2017.54 1728.21 2802.42 2473.19 1974.91 3303.36
Fenpiclonil 12191.31 13700.15 11129.24 14093.98 10465.05 9741.74 7534.85 7561.47 9068.20 6350.42 6775.35 9074.48
Malabaricano 2251.23 2349.91 1753.94 350.41 7070.01 24851.24 503.15 319.50 76.09 54.03 90.20 6.40
8-Chloro-2-dibenzofuranol 337.39 422.90 308.19 266.96 530.60 225.72 484.26 258.20 246.85 646.04 557.96 297.91
Platelet activating factor 228.13 457.38 1030.30 847.44 457.67 131.07 77.18 494.67 161.71 171.66 965.54 846.39
Etidronic acid 138279.27 56163.67 60676.23 78068.73 59817.86 59732.21 76578.09 57505.97 82611.28 60872.55 86253.06 54443.93
Janthitrem C 20762.47 21211.40 21547.97 21281.95 21930.51 22870.54 20670.77 21994.87 20238.92 19953.34 21761.33 19137.80
Fenthiaprop 5385.86 7091.22 4001.98 2705.48 3200.95 5332.29 2664.40 6155.36 3279.88 4242.83 4892.94 6958.31
alpha-Guanidinoglutaric acid 4197.05 5204.52 3588.63 6817.30 5106.72 5135.05 4473.09 3840.03 4111.65 2710.66 3584.19 3004.54
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene 23.75 18.36 27.17 18.88 21.06 23.62 23.09 32.89 27.43 12.21 20.95 18.88
Florfenicol 46573.23 31669.07 32497.03 33943.00 48251.44 35873.03 27164.74 29976.30 40997.58 5521.54 35441.42 36131.97
Quinethazone 3603.17 1982.73 807.29 3222.75 758.35 3143.02 2203.92 3522.09 3445.94 3638.42 3628.20 3026.78
L-Tryptophan 2498.99 2667.91 2671.81 4758.26 3353.87 2113.62 241.00 755.89 498.81 606.44 1211.08 1049.69
Ethyl 4,6-dibromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate 118260.19 45526.08 120594.16 122572.76 56627.54 59938.46 46144.16 44712.02 43175.80 47683.04 124721.92 123519.03
(2S,3S,4S,5R,6S)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 2913.91 1873.88 2066.16 5694.74 7635.04 3148.87 1908.70 3582.82 2605.05 2747.50 2026.10 1001.31
1-O-feruloyl-beta-D-glucose 6285.23 1078.80 1021.25 4840.50 2790.17 3655.09 1450.83 2381.29 2412.22 1538.26 2259.54 1264.69
(3S)-versiconol acetate 27389.73 21152.38 22442.44 20500.74 20388.94 20592.03 17681.68 21051.93 22243.31 24038.95 21493.71 23221.71
1,3-Diazaspiro[4.6]undecane-2,4-dione 6.73 10.86 17.35 17.45 19.78 8.31 21.55 19.95 20.90 19.00 20.62 14.22
2,3,3',4,5-Pentachlorobiphenyl 26107.51 26240.29 26021.89 26945.15 29602.93 29400.61 26542.01 26645.71 28389.95 28736.18 27900.19 27420.83
7-Hydroxylauric acid 989.99 25936.93 1809.63 142.55 4788.37 156.42 3197.03 3.91 2502.12 1491.03 11.89 18.48
Sciadonic acid 170629.85 80924.39 64402.28 66533.19 68230.64 66176.72 196642.31 85195.83 86417.01 64431.16 89239.61 61046.79
(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 732.83 199.01 597.57 9874.19 172.82 65.41 15.63 19.07 427.86 480.93 1886.85 377.26
4-(3-Hydroxybutyl)phenol 16770.49 21308.89 8302.00 5729.23 6075.00 5216.16 4788.62 19437.88 16171.80 16354.38 4923.33 4506.15
1-[(2-Aminoethyl)sulfanyl]-4-bromobenzene 1900.85 1678.18 1999.72 1723.17 1954.37 1910.58 709.65 1478.75 2550.56 1842.57 1664.69 1884.31
Biotinamide 24.44 15.60 29.27 19.28 28.03 34.67 36.03 31.63 25.54 28.30 40.72 16.06
5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide 884.83 545.84 629.31 5625.69 581.65 456.49 333.81 425.55 398.31 739.84 1189.70 533.31
Fialuridine 72248.36 76198.93 69577.72 73401.71 76674.48 74702.59 73857.90 74608.41 72880.00 80814.53 77892.45 81301.48
3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid 55189.65 21944.06 56159.72 33628.41 28709.68 65908.76 59106.02 60862.09 88066.79 85445.32 23560.94 58266.52
D-Maltose 266.83 45.46 329.94 68.12 2544.33 2502.50 1123.78 416.52 1743.83 1019.93 266.29 327.03
Xylobiose 2344.03 1103.68 1439.27 2142.12 4892.85 2754.83 765.18 1730.86 1141.84 877.89 1054.23 786.33
Lonchocarpol A 7428.30 8091.82 6782.57 8661.45 10206.72 10138.18 12803.07 11815.81 12355.66 12381.07 10743.20 10605.70
Versicolorin A 5098.24 4965.08 4820.69 9965.09 5065.77 4954.29 5483.30 10183.85 4832.41 3478.94 4997.53 3353.48
N-Acetylproline 249107.19 289195.37 236041.57 309499.58 265332.61 258085.05 218120.44 211144.94 231786.39 192919.45 250381.00 227969.66
2-Methyl-2-(methyldithio)propanal 2258.02 1160.11 1547.91 854.53 1553.52 1421.40 1253.20 1212.03 2446.98 1475.95 1723.88 1791.73
Caftaric acid 17068.21 16534.69 15083.56 15960.89 15390.89 18509.18 12717.58 13882.35 12372.06 11276.33 13868.87 14616.29
Thapsigargin 9433.97 8071.77 10998.79 10017.04 11050.68 11297.46 10304.06 11769.45 10398.87 8507.36 14169.37 11954.02
Fenoldopam 3166.03 2750.78 2938.25 2335.71 2874.77 3377.80 2673.32 3267.05 2712.88 3719.75 2581.37 2820.02
4-Chloromethyl-2-(2-fluoro-phenyl)-5-methyl-oxazole 871.84 1253.74 1102.48 1181.60 1067.95 1122.18 1200.86 1333.07 1052.63 788.67 1112.62 1273.36
2-dehydro-D-gluconic acid 35421.05 35116.86 36065.95 34210.04 36860.52 34240.08 36936.85 37055.41 36015.58 32601.37 34875.85 35693.15
Forskolin 1323.69 1757.53 1672.67 2916.92 2036.86 2068.12 2742.70 3113.00 2424.52 2055.75 2392.81 2685.14
Sodium (R)-5-((S)-1,2-dihydroxyethyl)-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl phosphate 5420.64 4528.58 5679.97 5918.56 6389.16 6098.95 3400.62 1843.37 6380.41 132.69 4298.40 5218.87
Met Kinase Inhibitor 328697.14 451918.27 683654.85 909307.46 419327.93 369759.86 195861.66 240550.50 162623.91 228941.55 439360.78 124057.19
beta-Citraurin 25080.94 19726.26 31968.01 23603.83 37451.07 30904.03 19569.63 17780.28 24426.92 14936.96 18900.44 19447.76
Benzoic acid 1122.57 1195.75 1323.34 1308.59 1132.30 955.60 1370.49 897.89 1915.01 1265.29 1181.38 974.76
4-Oxoretinoic acid 443.96 489.78 300.77 859.13 786.00 2500.52 562.06 483.73 1675.78 604.34 804.32 833.96
Oxprenolol 731.32 571.74 786.62 822.82 633.67 1489.00 464.82 570.40 558.39 840.50 462.58 844.06
Bis(4-nitrophenyl) hydrogen phosphate 3716.15 4606.41 2859.64 3229.34 3446.49 4129.33 6167.02 3001.47 4559.36 4547.40 3680.49 4360.85
Senaetnine 4449.47 6952.31 10124.39 12530.05 9421.25 9672.70 10357.91 8552.76 6103.66 10232.28 10080.79 9200.65
Traumatic acid 10295.45 11992.09 11546.90 12478.89 11728.99 10437.78 12198.88 10596.06 11993.53 10769.96 10815.58 8830.67
Tolbutamide 3129.97 247.97 338.69 215.97 900.49 10890.77 497.56 743.57 431.04 275.96 354.53 121.25
Dimethylaminopropionylphenothiazine 17.35 34.28 20.04 18.20 28.07 13.28 27.41 26.97 22.46 11.22 14.24 9.93
4-amino-N-methyl-N-phenylbenzenesulfonamide 4587.42 4825.63 5560.12 5234.12 5048.46 5284.62 4397.49 5140.71 4915.25 4312.03 4670.44 5207.47
Methylisoeugenol 776.24 786.61 1966.45 1047.64 1221.93 857.03 1209.12 906.27 848.88 646.72 978.49 887.05
1,2,3,5-Tetrahydroxybenzene 205575.51 205892.82 206209.56 213375.92 213252.39 196937.41 215809.12 291589.81 211424.33 123746.21 243335.12 430245.70
Phenytoin sodium 9410.76 9424.47 9691.80 7965.34 10187.16 8298.51 5863.98 9279.13 8993.71 9570.36 10033.47 9595.90
Cytidine-5'-diphosphate 259196.95 210972.55 229696.77 200053.33 241993.02 226807.90 153369.63 223340.28 248321.73 249105.80 226775.49 233740.44
4-Oxoretinol 1052.21 1122.27 451.74 1787.61 1705.03 4549.29 806.65 449.07 4908.71 783.42 1489.99 879.06
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid 1147.58 1249.21 1184.44 1454.05 1697.57 1312.94 1529.79 1840.84 1689.37 1504.08 1564.79 1927.89
(+)-7-iso-Jasmonic acid 5804.43 6837.67 9994.67 11939.21 10162.76 10748.79 18177.34 10043.08 12640.09 15134.56 15132.60 14576.22
3-Hydroxyisovaleric acid 6454.20 10147.23 5926.87 5898.58 6365.69 2382.14 5729.78 4840.02 3665.08 4686.86 5383.97 6478.69
L-3-Cyanoalanine 76510.54 56418.84 51567.86 51392.79 50539.57 51535.88 39065.11 48810.02 52451.07 55380.80 50193.37 53782.35
Chorismic acid 92012.61 59062.89 72977.17 82838.01 82446.74 100335.95 87533.37 81762.55 108345.68 139311.57 82961.87 81467.69
1-Methylxanthine 1244809.85 1152172.51 1175096.88 952045.03 1258066.57 1119631.38 1126598.75 1183795.89 1391723.13 1191432.98 1043691.19 1207479.00
2,5-Dimethyl-3-(methyldithio)furan 5709.64 4699.96 3262.64 5452.80 5496.92 4586.36 6399.71 4034.56 4191.07 4754.70 6536.75 5902.85
Tectoridin 75971.64 47605.34 73245.71 69532.68 70559.16 90853.77 76076.41 66742.08 105136.01 159047.80 67202.72 75046.11
Prostratin 17094.27 18879.06 13954.22 17135.72 19318.84 16927.70 16060.56 14244.35 19610.30 13413.45 10955.23 10655.15
Dulcitol 12003.66 7865.92 5275.80 5576.80 13112.46 13720.63 8553.47 12918.10 21102.44 9144.11 21739.44 37486.02
Propionic acid, 3-(purin-6-ylthio)- 21118.97 21553.32 42902.52 17666.27 19359.99 14401.36 17225.11 26633.74 25310.23 23810.21 12002.44 26423.41
4-Hydroxy-2-methylquinoline 195346.70 187382.43 187525.27 171046.56 195303.67 191307.92 186908.01 192788.14 190980.30 184407.65 179784.23 181470.83
Furmecyclox 15338.06 15502.38 15418.72 14850.95 15521.58 16383.52 18222.57 15125.74 14833.51 19051.03 15158.15 19791.71
(-)-Oleoside 11-methyl ester 134.29 179.08 149.25 67.08 137.80 85.34 165.09 149.28 142.03 172.76 105.16 148.43
N-Benzyl-2-bromo-2-methylpropanamide 8077.56 10605.80 9320.88 10640.11 8716.80 10736.04 3066.73 3199.27 8730.06 4974.70 10761.72 9895.33
FFA(18:2) 76363.84 73945.52 74354.13 109849.40 97258.92 132061.55 65690.59 53021.68 82318.31 62917.15 55350.49 96044.30
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-acetyloxy-2-methylbutanoate 3024.82 2685.72 4094.34 4312.16 3965.90 5513.95 4083.31 3883.13 3493.77 3668.97 5710.55 5166.40
Thiodicarb 22313.36 9599.52 21623.43 13298.97 10528.16 8846.41 8064.99 7228.71 7322.82 14607.80 7658.17 7412.27
Carnosol 3581.27 9478.58 885.14 177.91 8293.55 12568.55 16.55 7076.66 752.86 20.04 1431.26 3.89
Karwinskione 1514.86 199.06 96.97 4494.55 7681.60 5259.43 5164.16 3354.81 1444.95 919.21 819.17 2147.92
Jasmonic acid 18221.09 19038.56 18115.23 18360.28 20687.10 19254.51 21040.02 20468.29 19334.36 21238.08 17609.55 17789.49
2-Hydroxyquinoline 29659.37 37765.71 29715.13 46814.81 41001.63 33201.39 36593.19 33020.17 33748.80 41352.78 25700.84 22169.27
b-Citraurinene 8080.99 10469.69 5592.86 11860.74 9290.50 8230.93 8383.95 10175.25 7468.21 10367.87 7893.27 9647.75
cis-Aconitic acid 2514.88 2415.82 2865.25 2353.92 1553.18 1769.57 1627.62 2143.07 1875.67 2573.08 1965.60 1822.82
Asp-Asp 10930.72 13825.23 16277.02 24405.74 40841.53 19800.88 13783.63 9946.81 10178.72 5728.76 5509.05 7234.05
D-Erythrose 49195.26 43548.71 44639.79 44140.64 46757.03 48152.48 47728.03 41742.82 53389.29 52038.57 48146.91 44665.06
2,3'-Bipyridine 11466.92 12699.40 11505.55 13864.87 11607.24 11727.68 9437.03 10269.42 10684.17 8629.91 10735.62 10405.46
Prostaglandin E2 p-benzamidophenyl ester 3015.57 3250.81 3321.74 3279.46 3619.63 3348.54 3897.58 4170.95 3800.14 3538.81 3458.38 3810.27
9-Bromo-6H-indolo[2,3-b]quinoxaline 41547.48 25727.67 31901.49 30410.43 40797.94 35054.35 23714.23 27861.07 39461.09 17913.85 27426.17 32912.00
1,14-Dibromo-3,6,9,12-tetraoxatetradecane 1524.15 2481.67 2497.20 3257.56 1963.09 2011.48 2696.04 3238.52 2486.33 2982.08 3013.45 2646.78
Maritimetin 177.14 2000.60 130.62 365.60 653.58 231.35 455.86 1111.29 2077.44 711.88 877.33 17607.45
Apigenin 7-sulfate 5630.61 9084.57 4701.47 11966.46 3128.13 1141.44 830.80 15625.98 27497.50 1613.62 4134.65 10716.68
Bropirimine 8224.95 15758.32 7319.77 7005.67 9220.28 6049.12 6400.67 5356.13 7717.92 18983.40 15755.22 9875.80
Flurprimidol 2372.74 2240.89 3009.20 3100.07 7120.91 5759.21 3281.96 3607.73 4431.52 3346.65 4137.98 4773.12
Trolox 42.02 16924.68 4411.37 26.17 10602.59 11.51 6.73 6.54 3441.75 2159.49 44.35 4.93
Methanesulfonamide, N-[2-[ethyl(3-methyl-4-nitrosophenyl)amino]ethyl]- 1779.27 1828.96 1623.66 1388.83 1317.70 1381.87 1278.14 1364.73 1731.43 1623.97 1856.37 1901.39
L-cystine 51836.65 42895.26 42186.16 39675.12 40376.66 43609.94 36977.68 41344.19 41270.88 44311.40 40413.25 45132.71
Nitazoxanide 261540.77 329714.66 319425.71 309955.18 132108.94 224273.63 123732.03 199373.98 195389.58 148375.58 195611.47 186043.24
Ribosylparomamine 2178.10 2186.52 1622.85 2417.18 2388.24 3265.20 3038.75 2748.23 2771.96 1870.17 2290.28 2250.74
Ceanothine D 1219.92 666.79 1173.26 1609.14 1594.17 1262.40 1654.38 1753.23 1712.91 2851.42 2376.47 2319.04
Gentamicin A2 8780.67 8483.07 10153.16 10164.74 9903.38 12220.42 10390.83 10286.59 10227.09 9927.84 11218.34 11415.52
2,5-Dimethyl-1,4-dithiane-2,5-diol 3264.89 2259.20 1759.76 1624.22 1774.43 1734.30 1028.84 1483.21 1713.54 4436.90 1565.04 1871.50
Cepharadione B 5040.98 5734.70 4944.78 6340.60 5864.48 5537.10 5211.34 6666.26 5583.74 4344.55 5152.49 5344.18
2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid 11520.05 5921.55 10616.62 5399.53 12068.58 5104.54 11540.81 5836.98 6048.18 9373.99 11639.16 12158.47
Methazolamide 13702.94 11396.12 12509.40 9596.55 12263.87 6901.82 11979.77 14452.46 9281.34 13147.50 9901.40 12811.19
7-Methylxanthine 578083.08 431095.27 388108.28 389443.73 385334.20 387658.58 296833.26 369984.05 393472.95 418951.62 376909.01 408114.86
4-Methyloctanoic acid 1042.83 1176.40 1187.31 1219.82 1272.08 1138.79 2239.22 1546.19 1126.62 1143.71 1173.33 1122.97
2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone 10653.47 16514.02 10588.03 11191.57 9535.29 11865.68 11290.33 11207.58 11690.65 11735.30 11246.20 10686.40
FFA(14:0) 16006.12 17407.78 13212.85 24116.43 16290.88 16832.68 21643.59 21804.07 16676.19 13968.29 16204.96 16544.99
Fluprostenol 187.19 13508.44 87.16 4119.35 7468.35 4.98 5445.42 14001.12 5234.91 2290.42 2304.62 4997.60
1H-imidazole-4,5-dicarbohydrazide 1214.85 1357.15 390.22 821.14 4506.48 3641.62 1273.25 2361.10 4394.99 3238.97 2388.40 2326.93
Pyridoxal phosphate 27988.30 24786.67 34438.63 17718.52 29876.94 35315.80 17379.28 27964.23 32248.80 36051.15 35108.46 34553.92
5-Hydroxyindoleacetic acid 3026.13 4203.67 3042.11 5312.66 4967.53 3754.67 4345.00 4071.71 4288.96 4285.95 3015.81 2359.80
2-(Methylsulfanyl)-1-phenylethan-1-one 3051.03 1897.03 1220.27 1292.28 1305.24 1177.26 999.78 1170.52 1437.60 1079.52 1290.05 1448.28
LPE(16:0/0:0) 965.96 1476.51 884.75 2229.97 1534.96 1186.67 364.87 918.25 750.16 265.23 776.62 1179.64
4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfonamide 917.12 840.24 689.42 848.22 1394.33 1296.05 1097.01 1238.65 1313.82 899.71 1140.87 1341.00
Sinapyl alcohol 6934.48 7250.39 6401.78 7607.75 7324.05 7141.29 6296.74 6401.22 7178.52 6219.04 6624.35 6920.16
9-oxo-15R-hydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid 11449.62 11740.23 9438.26 23937.88 12255.55 16520.91 25547.06 14548.07 17543.20 15772.09 12330.72 19934.20
2-[(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol 2660.53 2825.12 2482.71 2349.69 3162.68 2819.42 2750.04 2443.41 2806.13 2771.88 1139.65 2271.14
D-Fructose 5245.89 110.91 87.67 175.79 7022.84 5230.65 4787.07 3830.34 1985.05 3947.59 674.08 5834.61
D-Mannose 28344.34 6738.43 6209.33 3877.79 7242.64 9630.53 10533.48 11081.13 7703.50 5975.25 10822.86 10631.14
Cellobiono-1,5-lactone 2752.10 1748.27 2277.40 2031.82 2201.59 1771.65 2523.04 2672.22 2186.51 2214.83 2863.21 2355.81
Kirenol 10484.90 5097.51 5975.92 7880.37 7144.10 15826.31 3248.15 5002.64 10103.62 3288.56 5057.39 13006.41
D-Xylonic acid 9331.48 7306.11 5337.75 6933.79 6211.57 3365.64 3769.68 4389.75 4306.60 4091.30 5202.30 5174.55
Osalmid 3979.21 3679.29 3713.95 3788.26 4244.24 4044.65 4136.56 4084.03 4197.36 4290.88 3618.87 3412.42
Sulfaphenazole 7434.20 4787.01 3884.53 3727.43 3928.56 1836.60 2602.76 2074.12 3345.55 2237.38 3374.89 3410.45
Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate 1333.70 2308.39 1072.42 1594.30 1898.84 1458.20 1633.37 1658.72 1767.99 1855.23 1731.71 2095.66
Xanthosine-5'-monophosphate 14535.48 16074.66 16711.00 14885.46 16053.04 14691.09 16052.98 15456.95 15631.67 16188.49 14770.65 14486.98
Angelicin 3207.37 2124.16 1654.77 3234.11 3406.86 3474.74 2922.46 2946.64 4696.10 4408.15 2905.64 2848.24
Orange I 6147.59 9834.43 5612.27 5534.14 9771.67 4489.21 10679.36 5596.71 5244.82 6004.60 10269.78 9297.70
O-Desmethylnaproxen 195829.59 149024.53 169722.19 140289.80 168839.20 171696.33 150943.07 172194.57 184006.76 175041.13 173644.83 175198.96
Kaempferol 5445.79 4499.74 4720.38 3760.22 4772.93 3795.10 4693.80 5747.20 4291.81 5428.73 4210.36 5624.40
Sulochrin 840471.61 480294.44 684474.64 738272.03 746807.91 959798.52 809652.78 747664.84 1059516.05 1532049.47 729471.29 724583.91
Fludrocortisone acetate 4252.57 2680.14 4346.52 5091.28 4333.46 4558.89 7069.38 4230.64 3727.40 2831.64 3969.82 8994.89
Avocadene 2-acetate 3047.33 4705.28 4008.26 4180.54 5389.43 4183.81 2009.31 10127.79 3977.53 1650.03 3172.98 2849.41
Diclofop-methyl 119.37 132.31 103.12 668.07 91.35 385.46 227.53 115.95 157.73 94.71 144.21 128.70
Raffinose 10191.21 1846.91 17042.77 1265.05 64088.72 15604.52 48618.13 32269.17 13177.54 32567.37 9261.75 18698.91
Diosgenin 7999.63 8054.80 7483.53 7672.60 9020.48 8121.14 8161.83 9028.15 8471.80 7992.33 7523.11 8938.14
Norethindrone acetate 31476.03 49410.36 38538.97 55188.68 42769.36 31716.22 72489.36 41831.38 26855.61 25175.56 27801.15 56730.13
Fluorouracil 2770.45 2928.60 2794.08 2877.15 2547.03 3704.67 1556.52 2387.77 2378.69 19.47 3882.75 4249.62
Sesamex 11022.12 6470.29 10777.49 6230.47 15354.68 24345.07 18107.50 17437.76 29507.80 35111.22 13817.63 13610.05
Arachidonic acid 17591.93 21396.86 12140.90 22736.33 15976.23 22606.34 7254.29 9364.47 7260.04 5311.85 7120.43 5137.91
Heptadecanoic acid 9699.39 15984.93 1187.53 17440.99 15342.25 18158.69 10884.57 13405.86 9874.88 10152.41 8974.62 9513.17
Suberic acid 1695.56 2213.15 1642.99 2095.83 2615.61 901.70 1604.51 1658.04 1063.14 1204.18 2370.85 1474.57
Methionol 132952.56 63906.79 86130.68 112016.80 92543.82 107507.11 93941.50 91992.29 100260.72 127411.91 89097.82 91673.13
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid 5387.13 3337.70 4666.38 5498.07 4516.59 5801.09 4732.63 4303.78 5489.00 6966.06 4413.71 4511.15
(-)-leukotoxin B 7476.62 5689.86 7726.67 7376.12 8045.23 9084.48 6178.90 4107.22 4990.84 3390.87 6118.28 3862.39
Hydrocinnamic acid 5305.59 5103.09 5689.53 7.57 9723.83 7123.00 7.19 80269.74 6.31 2716.41 29.71 3723.20
Mercaptopurine 16592.75 13626.20 14611.49 11997.83 14171.90 14617.90 13294.16 15012.34 15374.54 14823.48 13600.09 13804.47
3-(2-Hydroxyphenyl)propanoic acid 18423.65 19721.47 18348.97 17342.05 22767.25 20411.60 23141.56 20316.29 22823.41 23067.37 18959.91 20811.31
Hippuric acid 18954.23 19888.34 18211.01 19800.85 19742.99 19013.77 18086.07 18313.43 19188.26 19160.07 18978.29 18269.57
Arabinonic acid 57316.35 43357.47 49251.85 40017.86 50938.49 49634.48 42588.35 51090.87 57126.55 51338.25 52409.59 50511.67
Daidzein 2228354.54 1724774.56 1777899.94 1657284.16 1741117.20 1868025.45 1574284.07 1758665.52 1811630.70 1985502.45 1791021.98 1832878.53
1D-1-O-Methyl-myo-inositol 6131.69 4999.12 4878.05 5214.73 5558.84 5823.54 5274.04 4872.17 5449.92 4751.00 5837.16 5305.62
1,2,5-Oxadiazole-3,4-dicarboxylic acid 2301.63 21093.79 49448.37 43853.36 1273.74 976.56 806.40 1191.08 1199.43 2139.78 2602.47 571.00
Indirubin 3323.40 2743.51 2978.38 2885.60 3320.80 2862.05 2690.88 3122.55 3364.56 3792.61 3595.39 3287.31
Coumestrol 84643.02 72353.99 75962.36 69662.33 96822.79 85889.97 73911.10 82834.24 96202.11 133009.14 84555.67 95626.50
Lucidin 17633.40 4195.56 16172.37 3555.33 22566.58 29290.43 22036.43 27180.90 37593.18 48220.65 24847.45 22599.35
Glycocholic acid 6477.75 6077.46 6435.17 6850.20 7150.00 7029.64 8046.59 8091.70 8053.56 7391.36 7185.61 7351.78
Betulinic acid 15009.84 15213.65 8850.04 10842.64 33984.99 35991.18 2261.19 7108.79 663.93 5907.06 1960.22 561.08
2-(2-Thienylcarbonyl)benzoic acid 1990.11 1369.13 1597.79 1490.72 1564.43 1606.07 1787.20 1587.59 1926.18 1840.58 1873.02 1968.77
Trehalose-6-phosphate 4502.09 4705.74 3122.95 8838.41 23402.65 13515.49 4113.38 6999.25 6942.59 3499.86 5426.55 2418.91
Betulonic acid 2800.35 4256.00 1950.46 662.74 8174.38 6065.09 16.78 11.51 1260.38 7.31 22.06 6.23
Chlorophenol red 135763.75 65078.42 74444.02 140660.33 138646.92 80379.71 77807.98 62704.08 64843.21 67373.72 64847.08 80828.90
Indolylmethyl glucosinolate 26402.65 26006.47 30951.05 46256.61 23133.10 27916.89 51250.46 29957.00 23340.69 29773.33 13311.69 23671.60
Lithocholic acid 11136.97 10164.82 11636.86 7407.71 9777.48 12565.86 4341.56 5481.82 13708.72 3670.34 9727.97 9586.13
Versicolorin B 3676.16 1890.75 2605.60 2076.50 2757.64 2184.29 2174.44 2140.73 3908.86 2469.91 2997.07 3320.17
Zopiclone 4803.11 4151.26 3740.76 4957.52 4588.56 5083.40 4239.80 4144.23 4811.82 7615.53 4008.77 4917.23
L-gamma-glutamyl-D-alanine 62117.73 40920.27 29268.17 28377.97 29844.95 27737.29 21488.60 24029.37 27805.55 25596.77 25153.23 28719.73
2,3-Epoxyaflatoxin B1 4767.11 5294.26 4877.75 5603.11 5027.28 5136.58 4940.01 4895.17 4726.62 4279.30 4783.78 4617.64
Estradiol acetate 20415.76 19640.81 19890.27 19879.84 20506.09 20222.79 17696.59 19018.79 20057.20 17862.25 17777.74 9991.26
Pyroxsulam 6317.31 4913.13 4750.59 4856.87 5204.45 4507.98 3791.00 5292.83 5110.29 5478.14 5169.49 5185.27
2-Bromo-5-methylthiazole 3324.01 5555.53 5116.94 4514.46 3087.60 2448.39 3008.53 3527.28 2602.88 1211.42 3808.93 3541.60
Belinostat 3708.25 3501.51 3510.54 3790.74 3408.52 3265.22 3497.53 4388.69 3673.68 3879.52 3816.75 4341.55
D-Galactose 98764.98 106976.63 95292.56 92105.86 102860.99 104177.81 95466.34 98891.23 100740.79 107596.98 103358.31 100136.91
10-methylbenzo[g]pteridine-2,4(3H,10H)-dione 10815.34 9923.68 12944.66 26117.90 5859.53 7773.09 4013.19 13651.92 19960.35 28885.54 9924.63 10257.84
Indolepropanol phosphate 7078.30 11595.19 7780.04 18987.38 9774.11 5972.83 3558.38 17029.29 17649.15 17283.94 11028.13 16497.41
4,4,4-Trifluorobutyric Acid 597.13 584.65 555.24 637.48 607.38 524.17 1399.63 885.48 2640.45 1345.32 988.78 834.36
Pendimethalin 8179.57 8357.65 8871.65 7933.30 9107.86 9472.66 10826.12 11231.41 11517.64 13242.87 11343.99 12483.36
Telaprevir 3077.94 4766.19 5744.23 4894.15 3356.85 2618.31 1433.30 4089.44 2562.26 964.42 5045.01 3402.02
Neamine 1088.35 4961.17 7285.12 16058.50 2129.78 1848.23 5.33 3.20 5.92 807.63 12.99 7.27
alpha-Glutamylaspartic acid 10183.88 11250.64 9300.28 10413.12 10548.75 11022.20 9766.74 7985.61 10459.62 10255.07 10415.73 9377.72
beta-D-Glucose pentaacetate 566.90 398.85 923.14 1242.61 725.76 692.16 5218.43 872.66 472.11 1004.71 868.59 2074.20
1,2,3-Tris(chloromethoxy)propane 217993.13 221787.66 215428.15 217119.36 228189.70 222477.28 217346.53 230251.44 229182.16 223304.73 221978.73 211432.26
Dinoprost tromethamine 13300.23 14201.67 12568.72 16581.68 13877.31 13896.27 11913.41 12356.49 11193.66 10368.62 11738.27 11049.85
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one 8073.37 13433.24 8966.04 17454.82 7254.53 6664.58 5231.64 7459.63 4245.19 4060.72 5870.71 9709.14
Frutinone A 8960.38 6395.87 7438.21 7319.67 9936.32 8766.88 6118.21 7700.64 8217.25 7119.84 44706.59 10957.60
11-deoxy PGE1 67.97 89.37 61.28 71.96 67.25 88.42 52.86 68.40 78.51 70.05 63.62 75.88
Diloxanide furoate 35240.21 21451.57 24937.63 24971.55 36445.61 28426.00 19714.36 22895.32 33505.26 57.48 24048.36 28029.20
FFA(16:1) 41727.45 44040.33 35472.12 67076.64 43778.75 37523.82 32728.19 31927.77 31040.99 15942.32 23725.67 30929.19
9S,15S-dihydroxy-5Z,13E-prostadienoic acid 41067.40 51192.29 53595.10 71398.99 61332.12 65277.60 91599.33 53775.15 63294.34 73249.81 77083.16 78881.05
Neokestose 3591.43 714.18 1878.89 202.09 21151.16 17532.67 19880.51 11308.36 4816.06 2181.71 3517.83 7093.91
4-Fluoro-3-nitrobenzotrifluoride 7054.56 7156.18 8165.56 9396.20 9000.83 8467.76 7454.20 10030.95 8424.52 8507.33 7683.15 7680.70
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methylphenyl)- 1080.40 1038.39 1286.40 1099.94 907.65 977.73 1444.95 1317.01 1113.45 1121.02 1138.05 1158.92
Thymidine-5'-triphosphate 30311.25 31156.97 31253.60 30745.31 30266.91 32908.94 36141.36 35234.05 32374.37 32093.05 31435.44 33212.82
Rhamnose 70478.96 91553.40 79280.10 81886.84 45087.04 60014.15 40704.26 61438.80 54179.22 44014.97 56886.26 64093.38
6,8-Dichloro-2,3-dihydro-1H-quinolin-4-one 20263.40 12713.58 16211.15 11400.62 16086.45 18220.17 9510.31 13913.85 15355.71 25458.05 15298.99 18470.79
Bromhexine 1576.44 2056.23 1479.09 1705.60 1779.20 1854.08 2072.99 1104.21 1921.53 1521.89 1704.08 1834.72
Trimethylenetetraurea 11445.42 7972.01 25922.10 6480.53 8060.27 11588.04 8247.42 5060.77 4680.29 4079.08 4657.49 4297.48
Ochrolifuanine A 6994.37 6731.24 6355.01 7073.74 7746.26 7073.60 7303.04 6907.81 7278.43 6627.15 7126.66 6456.48
Kinamycin D 2026.17 1208.30 896.17 827.17 858.21 835.93 533.03 690.60 859.16 779.12 806.49 960.72
4-(Chloromethyl)-2-(4-methylphenyl)-1,3-thiazole 1220.47 1078.15 920.94 1354.05 2723.13 2169.32 3074.64 2037.12 2705.82 2307.49 1459.68 931.36
4-Bromo-n-propylbenzenesulfonamide 10467.93 11940.14 9538.07 13225.33 10071.95 10069.14 8491.10 8119.35 8385.87 6643.58 8185.84 8389.13
1,2-Didecanoyl-sn-glycero-3-phosphocholine 60325.28 60703.65 62169.26 58047.48 64158.30 64174.46 59130.51 63340.96 57815.09 52034.36 59137.14 53852.36
Nebramine 407.58 3352.15 3404.39 7388.05 457.48 608.75 18.03 11.09 11.20 1114.79 1561.45 21.95
2-[(4-Chlorophenyl)Sulfonyl]Acetic Acid 11155.36 13911.12 7104.65 12213.00 11944.82 11863.29 13004.57 11618.34 11809.42 11621.61 12199.49 12639.92
N-Acetyl-L-citrulline 2.93 4.15 2.50 4.30 2.46 5.65 8.09 2.63 13.45 7.11 4.82 8.95
Silicristin 17335.79 12449.35 11389.50 7450.20 8347.30 15687.99 21300.47 13624.69 13258.63 13168.18 20940.24 19536.24
FFA(10:0) 2859.11 2894.42 3305.90 3529.59 1947.06 3233.41 2587.37 2371.47 3166.90 3365.17 2709.66 3343.35
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid 1748.14 1903.59 1955.35 1820.89 4126.35 1796.50 2030.91 1873.35 1446.82 730.74 1959.59 4041.17
2-chloro-N-(4-chlorophenyl)acetamide 6238.86 6554.67 6548.94 6305.30 6808.20 6618.47 6536.97 6343.17 6929.02 6484.63 6537.41 6711.88
(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester 2.05 0.58 0.89 2.48 1.07 7.55 7.79 3.74 6.31 5.68 1.29 3.04
2-Hydroxy-5-(thiophene-2-sulfonylamino)-benzoic acid 4450.42 4713.61 4100.26 4795.49 4021.73 3755.14 2885.97 3052.88 2949.49 2288.02 2778.39 2815.24
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 610.67 453.21 440.09 554.37 538.95 341.22 616.94 451.71 723.00 387.51 458.60 553.16
Coroxon 23161.97 33859.83 28485.42 30950.24 14823.93 18529.73 12468.70 18995.25 17669.54 11296.99 17906.66 21632.14
2,4-Dichloro-5-[(cyclopropylamino)sulfonyl]benzoic acid 2384.98 2789.11 2299.37 3001.06 2351.88 2426.55 1505.36 1840.96 2107.05 1994.00 2044.32 1790.18
Oxoadipic acid 40668.74 11496.47 5083.72 6429.80 53586.75 53193.95 51516.95 48401.55 38069.29 31952.29 62479.82 84275.36
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide 69315.55 71310.98 66003.15 62986.54 64296.49 66814.66 84860.31 63056.42 61893.68 65895.43 69143.00 67650.77
4-Chloro-5-sulfamoylanthranilic acid 20463.46 33575.39 20417.61 25454.13 22035.41 20563.24 35569.98 21311.45 24248.50 23244.52 39644.77 39012.13
Withanolide D 8724.11 7877.67 8756.69 9885.29 9177.13 9967.22 12689.01 12678.90 12878.67 14245.22 12692.99 13632.75
4-Nitrobenzo[c][1,2,5]thiadiazol-5-amine 482.97 62.60 545.89 742.17 815.99 411.07 566.39 388.02 546.23 642.81 522.62 881.90
2,3-Dimercaptosuccinic acid 53614.54 54775.85 50867.31 55677.66 58032.50 57579.31 70860.36 57135.47 58713.50 56652.40 54364.17 55705.14
N,N-dimethylarginine 6.73 12.33 4.08 6.59 6.26 9.55 8.67 14.99 8.03 8.03 11.01 11.74
Ingenol 704.76 3257.12 3491.94 8116.86 178.99 261.06 2.49 3.11 839.28 20.23 2.18 951.76
Pregn-4-ene-3,20-dione, 17-(acetyloxy)- 1978.15 2121.93 1953.44 4079.74 2369.28 2141.14 2289.81 2326.91 2227.84 1171.03 1997.93 2306.95
Sedoheptulose 11338.38 3850.23 10024.29 143246.78 3648.96 850.87 49.22 960.81 166.26 6655.62 21625.23 5706.31
4-Bromo-2-{[(3,5-dichlorophenyl)amino]methyl}phenol 87362.59 86046.60 88425.19 87443.34 90262.79 88580.63 98606.69 86458.32 24731.86 8769.63 31632.53 88308.54
Glucobrassicin-1-Sulfonate 6139.57 6838.49 8631.29 8206.25 8157.31 7255.27 8147.39 8348.75 8478.39 7665.27 8988.75 10410.30
Methylprednisolone hemisuccinate 34173.10 30652.08 27796.22 35411.46 32795.77 44907.22 41335.11 39548.37 39902.16 23062.87 30225.65 31659.71
Mecarphon 62168.65 205032.96 431078.34 216967.10 95652.72 219528.20 145829.38 388709.00 163352.15 63006.72 130605.46 71576.73
(+)-Eudesmin 9609.89 17805.20 26482.21 33874.25 25674.34 31862.70 26089.55 23444.94 13791.79 25297.33 27837.85 26698.32
Plastoquinone 8 1240.51 1533.43 1378.17 1976.84 1495.59 1502.94 4337.63 2012.34 1207.55 624.70 211.38 23.79
S-(2-Hydroxyethyl)glutathione 3038.95 3231.47 2536.69 2809.21 2254.76 1906.86 940.24 1034.65 853.41 791.15 706.96 544.84
5-Bromo-2-chloro-3-methoxypyridine 172663.83 213156.35 318615.85 326921.75 77168.39 150663.36 111107.02 85073.47 125459.29 128798.32 174886.12 112518.39
4-Fumarylacetoacetic acid 2277.20 2932.63 2702.40 2574.19 3501.94 3121.67 2885.80 3250.20 2962.31 2443.99 2709.78 2946.33
3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one 2029.99 2947.99 3567.64 2407.54 4540.25 2831.37 1382.52 3507.31 1763.17 2252.68 2400.00 1914.49
[(1R,3S,4R,8R,9E,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate 4557.48 1201.97 4635.89 72501.24 2181.62 417.65 89.57 444.76 174.97 4245.30 9223.77 2899.70
LPC(0:0/18:2) 4011.68 3325.31 3985.84 3006.14 5718.23 5164.09 2899.56 2712.35 5877.58 2045.43 3935.72 3266.03
Sapelin A 2253.15 1866.91 1906.35 3432.47 8568.57 2441.57 13760.94 6049.24 11286.97 17286.44 3647.73 1699.74
Aerobactin 123.37 101.88 117.81 25.36 978.12 73.01 162.52 5203.32 310.28 82.85 59.24 154.67
UDP-alpha-D-glucuronate(3-) 987.82 2830.20 3157.42 2188.98 2718.69 4583.84 13682.35 8920.72 10194.85 34862.40 5621.97 2042.85
delta-Tocotrienol 1826.28 2102.30 1872.13 2181.41 2418.72 2014.41 2445.53 2246.19 2250.48 3114.38 2824.49 2940.75
2-S-Cysteinyldopa 13632.73 6061.71 16432.35 6695.12 20892.57 26235.94 23171.83 26242.17 32204.51 44179.04 21817.48 15796.67
Ribostamycin 179940.93 170424.94 229140.26 241356.01 213234.22 295342.02 234557.90 228913.53 188247.50 218446.90 292749.30 264154.29
tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate 221.86 1259.00 123.87 28.45 1281.67 5996.37 10.51 1490.61 2.86 26.09 419.03 287.25
Mirasan 822.46 792.31 958.00 808.29 754.00 881.65 988.69 872.40 866.29 2105.00 909.12 2468.52
N-(1-Deoxy-1-fructosyl)histidine 1873.45 1816.79 1754.89 1815.35 1849.08 1644.28 1703.23 1756.44 1776.86 1649.98 1307.48 1394.50
Estrone glucuronide 76695.09 144605.83 247195.20 303026.03 238467.96 321183.41 257521.36 219501.06 115018.75 230300.04 304424.89 255718.22
3-Mercaptopyruvic acid 13420.74 14419.55 12957.27 12972.47 13993.44 13731.81 13092.86 13850.41 14078.07 13466.96 12779.92 12873.21
5-Formyl-2-hydroxyhepta-2,4-dienedioic acid 85393.78 88420.72 84100.75 84851.69 87924.22 86862.24 84350.70 89695.79 89409.38 88453.54 88601.46 85096.52
Avocadene 1-acetate 1105.98 1966.97 1022.76 4167.72 1273.35 1163.00 545.11 924.79 898.41 646.95 891.76 704.19
4'-Hydroxywarfarin 720738.70 734765.55 760967.93 728341.67 727866.72 676157.64 722453.26 783228.52 751763.53 713838.88 700825.36 779263.46
Epoxyoleic acid 3435.49 3674.55 3055.95 4081.55 5883.76 2585.73 6144.10 4952.36 2694.69 2685.77 4682.17 2379.18
6-tuliposide B 806.45 891.54 858.14 657.39 590.82 709.16 869.90 848.94 759.24 1021.60 851.52 837.75
D-Ribulose 1,5-bisphosphate 368631.74 356043.26 360803.65 348289.89 372562.24 373868.87 433980.57 340744.91 365937.97 364254.21 348485.94 348025.59
6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione 2348.89 2760.83 2223.08 2709.22 3055.92 3368.55 2808.67 3728.97 3245.70 2920.71 2682.15 2559.55
2-Chloro-4-biphenylol 662006.30 528835.81 543721.49 436465.07 645849.07 571431.39 493838.05 554734.85 637115.44 576420.63 532427.19 550367.52
[2,3-Dichloro-4-(3-hydroxypropoxy)phenyl]-2-thienylmethanone 8244.15 3939.27 4013.09 4180.12 4243.01 4615.90 9789.27 3841.06 10789.46 4620.43 5174.62 9426.09
alpha-Antiarin 1438.72 1408.14 1434.40 1588.05 1564.24 1353.31 1950.66 1602.77 1541.85 1000.50 1605.11 1388.45
Azotochelin 1331.98 1890.99 1875.20 2998.45 3252.44 1896.48 1322.96 1267.26 1308.29 1162.39 1065.49 815.10
Tioclomarol 7925.23 8748.18 9172.72 8777.82 9113.48 9565.53 10552.55 9970.31 10581.47 9068.23 9090.93 10131.08
Cyclothiazide 666448.07 383993.72 459940.52 481694.45 667696.68 531510.45 308258.15 419603.14 628099.73 206580.39 436260.72 505738.25
1-(4-Fluorophenyl)piperazine 27.29 14.59 24.06 17.05 18.99 19.08 27.84 11.33 36.54 15.95 27.05 24.93
(S)-versiconol 90.40 122.31 87.29 87.31 129.74 112.51 118.38 107.26 139.31 131.25 94.44 158.82
2-Oxophytanic acid 7347.63 19107.13 8010.43 7944.47 8554.18 8289.90 7421.07 11002.59 12094.74 6866.46 12965.27 6507.27
1-(5-Iodopyridin-2-yl)piperazine 7086.91 3906.85 5690.67 3350.33 7017.37 6451.44 6058.94 6591.35 6020.65 8747.49 7319.28 7258.53
Epoxideoxycorticosterone acetate 4511.15 6484.73 4978.52 5785.59 3457.18 3202.13 8618.74 3700.87 3191.28 5313.36 6915.92 10474.95
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 196.35 26826.54 461.45 1507.69 9255.26 880.60 30.95 3895.97 4528.43 7.35 43.65 4309.54
Fructosyl-lysine 51.69 8795.41 184.24 12441.36 15265.99 1039.42 21156.77 31756.30 47296.83 9397.84 1135.43 16993.48
Fursultiamine hydrochloride 10189.57 9550.75 9706.61 9260.52 10419.29 8783.35 10480.57 10488.33 10037.87 10164.86 9219.29 9920.57
1-Octen-3-yl primeveroside 2384.12 1202.41 1615.73 1843.61 1730.69 4075.09 1059.97 1542.47 2972.95 1095.45 1628.38 4373.26
Dapt 18964.15 19305.89 16962.72 18642.28 20393.70 18289.20 16238.35 13599.34 15012.27 14552.58 11799.71 10562.63
1,3-Bis(4-bromophenyl)thiourea 2274.90 2670.50 2269.22 2778.98 3345.66 3264.76 2890.51 3037.24 1756.94 4833.28 7591.29 4093.98
2-Amino-3,5-dinitrothiophene 2116.17 2227.30 4449.29 2580.23 1463.72 1656.92 994.32 2002.78 2046.89 2719.86 2503.21 1902.25
5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridine 64876.97 95189.73 93919.94 92491.56 43743.51 57541.62 36111.15 59106.67 51744.29 31667.97 51731.34 67530.94
Calotropin 1266.57 917.59 849.50 540.40 1078.10 1042.24 1413.72 1687.13 1633.69 1758.46 1619.55 1530.25
(1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid 28561.60 35816.93 28660.90 44372.47 32756.29 30915.94 29083.63 26113.57 28760.43 24821.76 25850.28 24646.85
11,12,14-Trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olide 9.86 9.24 7.36 4.58 11.51 11.43 8.20 3.71 22.36 19.16 8.17 17.86
3-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzoic acid 38240.99 33372.07 34372.10 170102.17 47442.13 48964.65 52014.39 170168.19 29696.42 46683.97 28288.20 50430.74
3-Hydroxytetradecanoic acid 343.77 3659.08 188.07 3974.68 617.63 309.03 827.24 3296.55 1009.68 67.47 336.13 1704.78
Adouetine X 74007.64 85595.49 71220.77 96085.25 80416.08 76570.76 67719.58 69452.72 62981.43 51955.04 57528.07 55801.92
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 1355.83 973.95 1246.91 4756.73 523.25 8.75 3332.46 7.88 37.51 1450.19 35.98 3542.41
LPC(18:0/0:0) 6631.31 8116.80 7064.58 10696.36 5458.90 6553.38 5078.34 5225.20 5074.90 2093.39 6788.43 6491.21
Tetrahydrothiophene-2-carboxylic acid 15053.65 16517.37 13754.33 14636.08 16630.77 13782.89 12849.10 14572.40 15371.62 13539.61 14118.31 14437.98
Cardamonin 0.65 4.07 25.72 6.22 504.27 29.26 5.56 6234.52 6.66 4.55 196.53 6.77
Atrazine 3984.13 1740.91 4241.88 1230.05 6068.96 8140.86 8125.81 6388.99 9556.31 16193.66 5352.50 4026.77
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 44.65 0.63 0.93 97.10 0.47 0.09 0.36 996.32 0.86 0.49 67.61 0.47
3-Hydroxydodecanoic acid 4.54 2.57 5.28 44.67 28.55 6.12 17.57 7.78 163.44 82.73 26.86 5172.72
Arachidonoyl Serotonin 60640.18 59184.76 58058.62 61321.76 69141.38 61371.92 73788.26 67632.38 71071.10 65940.64 64685.81 62200.59
Methyl beta-D-galactopyranoside 3635.99 3717.56 3543.63 3700.90 4129.57 4095.99 4276.03 3838.86 3970.14 3285.30 3855.14 3828.18
CYCLOPIAZONIC ACID 56014.67 57749.04 54886.61 62974.31 54337.25 57891.89 50771.13 51701.22 52344.38 43571.31 55584.11 54216.27
MAFP cpd 341.35 779.54 844.11 1397.98 762.69 681.32 241.57 127.58 432.12 712.10 1019.01 1334.76
Dihomo-gamma-linolenic acid 2421.49 2905.01 2044.70 5102.51 2557.29 4138.85 971.54 2007.87 1771.70 1331.13 1601.24 1528.71
Zinniol 24759.40 25189.52 23940.01 32227.71 23320.94 25557.55 25070.42 24715.94 19040.75 14676.90 20335.76 26889.11
Bacteriopheophytin a 100730.25 102880.57 84623.23 93485.26 84005.80 81903.86 65142.87 54701.07 42650.19 31781.89 24662.09 18440.71
Dehydroabietic acid 11899.29 2196.79 1983.65 1108.83 1036.60 1678.57 1480.74 1102.10 1358.64 848.00 871.55 977.24
Palmidin C 14990.52 8570.76 9458.47 4983.66 2968.72 184.02 815.23 5173.00 2761.78 3859.91 3674.21 9838.97
5-bromo-N-(4,6-dimethylpyridin-2-yl)furan-2-carboxamide 14174.84 16018.97 13249.98 13166.46 22427.98 14843.08 14597.40 11271.88 13270.49 19363.92 15030.92 14000.30
3-Hydroxymandelic acid 107600.01 84603.69 93575.22 77739.78 97008.17 96023.59 85047.35 94307.64 103499.98 95268.08 93245.20 92525.36
Palmidin A 17940.13 23410.45 11538.35 45729.66 21986.16 13097.50 9834.82 43840.69 26622.51 48766.81 19162.01 79055.97
2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one 1601.76 1794.11 1661.88 1654.70 1342.15 1251.02 625.18 1169.73 984.81 253.68 1295.79 1028.11
Pinolenic acid 3691.55 5509.00 4813.55 7942.18 7867.90 5405.07 7095.46 7104.26 6582.88 4493.95 5909.97 5443.76
4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one 8392.76 1239.04 52.65 81.20 11535.05 10921.55 11727.19 10848.83 6829.46 4396.19 7322.98 17783.57
TFPI hydrochloride 7793.51 4444.17 847.08 2213.76 10583.08 9897.47 11133.59 12040.09 8630.85 6369.28 12207.97 14612.69
Diesaconitine 2006.82 1773.76 1920.85 2218.54 2106.66 1988.27 2628.99 2518.29 2422.01 2516.91 2197.03 2436.90
Amentoflavone 343.59 1062.27 191.86 810.90 278.49 648.21 602.23 1260.34 3898.78 2197.73 398.79 2289.47
a-Chloralose 63814.50 45152.95 39445.24 56400.79 41341.61 41131.34 73798.16 38723.85 44011.68 42200.54 60261.89 49586.25
N-benzyl-2-chloroquinazolin-4-amine 6702.84 8435.54 7245.84 10545.10 7696.06 7261.21 6837.22 6360.62 7118.61 6122.42 6537.44 5692.35
Cytidine, cyclic 2',3'-(hydrogen phosphate), monosodium salt 5511.24 4950.13 4884.66 3681.37 4686.49 5130.52 4408.05 5296.11 4125.28 4664.71 3852.21 4770.69
Calcium carbimide 36365.77 51664.21 51761.55 47670.45 50445.60 43771.91 57814.06 48511.90 56224.59 61779.06 52850.55 67913.35
D-Xylono-1,4-lactone 41975.47 30680.56 28184.16 28216.32 25557.57 26275.37 21920.86 26196.81 28464.38 30343.34 27190.88 29465.26
Ertapenem 2067.01 2434.33 1913.33 3120.45 2218.82 2179.41 2032.37 1956.25 2033.61 1667.45 1755.62 1753.21
6-Bromo-2-naphthol 2011.08 2291.02 2730.54 2646.09 2230.39 619.63 2350.70 2674.32 2090.48 2721.27 2858.13 2628.79
Dichlorprop-P 375856.93 338426.29 373932.30 367830.77 371012.10 376915.90 376256.40 349127.82 337222.84 391182.72 400812.70 400113.87
Sodium dodecyl sulfate 4837.66 4374.49 4405.43 6202.77 4648.61 4396.20 4130.28 3447.27 3176.55 1965.32 3016.72 3916.05
Sodium glucuronate 3820.50 3601.63 3506.64 3176.84 3114.99 2713.75 2626.17 2360.88 2391.93 1672.99 2689.56 2804.10
2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide potassium salt 2785.13 938.60 2616.22 1693.06 5218.76 1241.38 2584.51 2848.67 2382.58 2718.30 5228.17 2877.84
4,5-Dihydroxynaphthalene-2,7-disulfonic acid 32849.53 35070.96 35638.58 40345.55 16624.69 29770.13 17619.86 24443.20 26209.24 23116.23 25740.35 19653.68
Deacetylcephalosporin C 717.62 580.26 272.80 596.28 808.55 615.47 588.52 638.49 617.33 587.23 598.08 881.70
3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-one 4551.59 5068.56 5487.03 4804.34 5275.12 4729.36 5371.16 4870.97 4860.31 5273.81 6349.09 5002.94
Mesotartaric acid 73565.44 52890.36 47629.34 47039.88 46481.40 47171.93 36212.46 45498.88 48479.45 51664.32 45304.69 49805.21
D-Tartaric acid 1452.02 1117.21 866.02 1001.41 871.99 891.08 779.18 813.23 871.04 827.24 793.54 826.47
Isochlorogenic acid B 315.87 61.35 136.93 4526.79 72.84 22.43 3.95 23.32 6.64 234.02 701.64 84.37
3-(1H-benzimidazol-2-yl)propanehydrazide 2018.48 2039.49 3640.21 2083.23 2061.44 2074.86 2732.54 2326.35 2507.33 3220.07 2231.26 2120.16
5-Propyl-2h-tetrazole 6200.51 6600.35 6220.29 6554.60 7374.08 6728.63 5559.26 6400.49 6641.30 4967.23 7241.38 6839.76
2C-Methyl-D-erythritol 2,4-cyclodiphosphate 2520.76 3105.69 2939.04 3000.28 1960.04 2463.89 3684.51 2364.59 2951.19 2718.68 3066.70 3604.89
FFA(12:0) 7235.07 6100.87 6156.95 9307.99 9296.64 6565.96 8504.68 7661.27 7102.46 6003.67 7128.31 5930.67
Hydergine 3267.99 3842.57 4002.62 3986.66 4275.14 3912.77 3278.26 3632.71 3452.53 3615.28 3940.67 3648.15
Dihydroroseoside 20533.00 11133.38 9739.01 9531.71 10248.73 9887.07 34733.55 14228.80 13378.84 10945.28 15465.58 11865.12
Dinoterb 17926.78 13151.08 12005.38 7334.66 11134.14 7282.93 7308.31 7303.21 8004.99 4738.04 9421.20 10350.10
12-Hydroxyjasmonic acid 3053.93 2943.28 1529.55 1963.28 1951.37 2296.26 2494.93 2044.82 2584.51 2332.84 3242.45 2008.78
Picrocrocin 1138.63 738.23 940.42 1355.11 1464.43 1177.80 1430.84 1349.08 1631.52 908.24 1119.92 1157.02
Thiosulfuric acid 16117.66 16743.20 16977.60 18261.10 17563.26 16992.95 17649.91 17187.31 17563.15 20613.66 20946.22 19164.49
2-[(4-Methylbenzyl)sulfanyl]aniline 2442.22 2306.93 2224.72 2231.21 2451.05 2144.72 2033.99 1830.22 2034.68 1801.54 1709.41 1658.87
Abacavir 0.97 0.58 13.22 0.63 270.18 5.82 0.11 2853.60 8.47 0.17 19.22 2.10
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid 2301.08 2726.06 2049.90 5288.07 2868.56 3964.01 6411.26 3608.60 4476.11 4330.83 3192.50 5538.40
Gancaonin U 161.01 1678.01 1820.07 9519.73 317.81 1798.52 635.54 17772.86 4651.82 43.30 1289.40 2494.48
Guaiol acetate 17782.14 14557.63 18257.17 21550.32 20586.91 27559.47 23805.44 22522.79 23906.71 19770.85 20981.81 20799.81
Galactonic acid 644442.82 405722.38 506373.66 589885.32 571609.65 703383.64 610262.15 563026.34 737168.16 983793.45 573836.56 552232.08
3-Indolebutyric acid 7174.11 7588.04 7390.52 7631.26 8833.27 8876.99 10181.62 9366.32 9824.37 10252.75 9346.33 9334.10
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 4360.20 3427.02 4304.54 5562.42 4774.60 3960.62 3761.47 3770.60 3885.85 3632.17 3315.96 4584.81
2,3,4,5-Tetrahydroxypentanoic acid 9136.82 6381.21 5721.79 5679.07 6067.29 5801.01 4557.75 5106.74 5633.15 6443.14 5560.40 6174.45
all-trans-5,6-Epoxyretinoic acid 958.78 994.07 1460.11 1923.70 1380.10 1067.08 1906.41 1042.08 1557.03 1991.69 1564.85 2357.87
1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acid 12605.71 12489.09 28479.41 12156.33 12055.61 11041.92 10874.22 10975.07 11169.99 15469.51 11356.43 11701.13
1,7-Bis(4-hydroxyphenyl)-3-heptanone 21671.96 22679.32 23026.69 38057.07 16175.76 24784.77 27467.04 16550.70 9630.95 13808.18 21952.00 17847.47
Allodesmosine 1707.73 2501.74 4563.31 2821.90 1735.39 840.75 360.33 2285.17 739.47 776.19 2939.00 3234.37
Radicicol 9559.44 18098.86 13771.78 18903.42 20314.22 62920.99 16127.73 18662.49 18895.74 14400.09 33242.96 15932.96
Glutaminyl-arginine 11381.84 9050.03 12015.43 14326.24 13631.10 17802.30 15365.97 14309.74 15626.67 13355.72 14051.09 12839.35
Prednisone acetate 297.47 470.98 392.47 781.28 444.08 465.61 828.37 548.87 443.19 401.06 528.61 373.20
Azelaic acid 5903.94 6158.12 4440.19 5389.29 8001.00 3089.43 5114.37 4170.56 2783.52 2775.34 5492.89 5140.59
Thiodiglycolic acid 6389.68 3054.97 6087.03 1995.95 4372.37 3708.52 3489.21 3749.91 3518.16 5191.17 3556.65 6429.60
Sulfadimethoxine 3995.79 4127.75 4268.60 4212.94 3915.38 4079.71 6119.14 5679.76 5565.08 5677.64 4925.91 5061.05
3,4,5-Trifluorobenzoic acid 11873.66 10214.29 10084.91 9900.86 13201.72 9025.60 7786.60 8487.12 12098.64 9955.30 8965.86 11467.01
Vanillin 1699.80 1286.25 1547.42 1799.38 3969.46 1629.59 1678.06 1150.38 1804.94 1103.54 1754.30 1228.79
3-tert-Butyl-4-hydroxyanisole 3210.58 1400.84 1386.11 2294.08 1624.61 1429.52 1777.83 1938.49 1222.85 1187.60 1776.72 1684.99
4-Chloro-3-sulfamoylbenzoic acid 4429.79 4216.25 4386.89 8617.55 7201.21 1079.83 2124.60 3517.25 5128.62 1210.05 3278.23 3193.77
Phospho-L-arginine 4569.24 3188.73 5415.62 2911.92 7212.54 8471.04 8714.78 7377.33 7838.33 14136.74 6372.30 4521.56
Syringin 11733.35 2619.05 9222.05 51800.49 7613.25 4258.79 667.14 2028.73 2108.03 8338.88 13762.66 9225.61
(-)-3,4-Dihydro-3-hydroxy-8-methoxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione 8396.17 8014.86 7672.83 8026.80 8425.07 7600.72 6824.41 7100.86 6909.25 7085.87 6354.28 5900.99
Benzidine-2,2'-disulfonic acid 5990.00 6409.70 6231.45 6140.47 6560.71 6760.33 6591.10 6126.93 6513.90 6801.19 6489.29 6430.46
Novaluron 46142.71 82711.98 43534.77 47749.80 49263.74 50894.25 58631.86 57428.46 56604.45 53830.19 54438.25 51946.37
Mibefradil 20756.91 21542.40 22368.37 21395.31 23109.93 23065.67 19395.30 20966.60 18489.99 18636.23 21272.94 20346.66
piperolactam C 6996.49 6853.77 6529.20 6523.29 6928.33 6377.31 6331.49 6313.94 6063.51 6029.07 5055.39 5396.65
C7H11NO3 3182.70 3115.38 3518.57 3867.99 2953.51 3364.66 2679.42 2453.90 3032.66 1867.88 3017.39 2742.99
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trien-14-ynoic acid 10375.24 7858.28 9350.17 9412.58 8976.32 9609.28 9314.85 10851.00 9499.91 10710.64 8148.47 8951.11
Clodinafop 6959.98 10828.89 12547.80 11698.13 5206.43 6307.44 3396.44 5866.07 5506.14 2394.35 4763.86 7194.69
Biliverdine 245.02 90.31 99.53 34.82 1335.81 129.34 169.69 4537.71 454.66 110.67 153.27 231.17
7-Methoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one 6481.70 7192.60 6298.28 7659.49 7442.55 6834.48 6691.97 6194.47 6812.73 5669.01 6865.69 5990.36
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 1588.63 901.50 440.82 584.08 500.94 451.03 314.48 493.80 598.86 387.97 542.47 482.10
FFA(18:1) 67066.35 58805.70 46117.85 109380.09 56319.13 76514.91 103495.71 58017.83 67268.65 58616.41 43620.17 74096.88
cis,cis-Muconic acid 2476.14 2823.28 2693.58 2513.59 3319.53 3152.55 3331.59 3102.16 3059.62 3017.42 2391.79 2220.79
Naltrindole 324.37 3789.95 3948.69 17590.91 434.63 4006.86 935.10 17891.29 6975.60 24.37 1267.24 5266.27
FAA(17:1) 1888.45 3198.47 4334.86 5304.99 6539.30 3795.78 2058.63 3752.59 4200.67 1284.71 3340.12 841.62
3-Piperazin-1-ylthiolane 1,1-dioxide 10407.64 4093.14 3479.79 5678.70 3278.82 4715.39 19167.64 9598.19 7567.60 4979.25 10229.74 5763.06
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 1957.62 882.86 1053.43 1427.33 3079.25 1771.11 75.71 3004.26 4564.88 105.82 1751.17 4001.70
Mepanipyrim 229456.53 230450.17 211189.29 224166.47 245733.14 220294.96 220587.81 196615.23 206397.21 199232.04 172577.60 174181.05
Butyl undecylenate 343.89 1186.63 413.61 1057.90 1200.60 494.80 1144.31 1400.61 1079.44 310.34 496.31 395.18
1-Eicosanoyl-sn-glycero-3-phosphocholine 25654.14 45620.66 76724.12 45210.74 26106.75 18954.04 8592.34 41670.37 15605.03 14761.76 36618.24 42987.54
Fumagillol 2324.85 5481.42 1863.20 3112.39 2303.26 2143.82 2995.20 2605.54 2477.12 2171.94 2519.58 2129.68
Neobanin 382.16 424.62 66.78 456.94 2656.72 2161.99 503.52 1529.84 1660.25 29.73 970.75 311.77
Tilmicosin 10682.70 11046.32 10093.24 11751.33 10120.50 9601.93 6757.11 6567.30 4968.79 1815.03 2252.48 1197.58
Cytochalasin Opho 4695.38 5462.22 7013.23 6271.02 4585.90 6600.18 1976.60 2934.20 4377.22 1789.46 3946.41 2727.01
Indole-4-carboxaldehyde 8016.95 6643.41 10169.61 7808.50 9798.64 10231.25 8608.05 6694.53 9231.66 6905.87 6405.59 4681.24
Nomilin 31.65 3126.09 286.41 8.07 5696.74 12.92 2288.44 65987.82 164.69 80.10 3059.96 15.70
Ethyl dodecanoate 2083.06 2871.14 1860.13 7792.54 4233.87 1650.40 2380.44 3929.89 2074.94 1744.91 2621.09 1868.96
N-benzyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 7062.59 6561.33 6839.00 6855.24 7250.27 7439.74 6033.72 6207.79 6723.56 4165.04 5928.32 6216.58
Salidroside 4685.94 4635.46 4514.26 4505.07 5239.31 4871.53 7597.25 6423.60 6275.55 6147.60 6820.70 6050.95
Chloramphenicol 3-acetate 9753.11 10690.81 10142.45 10266.36 10582.19 10930.74 10824.44 11373.77 11015.32 13387.42 11248.60 12977.03
Acetaminophen 2998.30 3235.93 3256.65 3315.08 4069.70 4568.29 5684.19 5725.25 6222.07 7163.25 5825.81 5866.60
Phenylacetic acid 1448.69 1255.64 874.67 1416.83 1252.43 2413.26 2374.47 2323.71 3857.91 1024.58 985.31 3651.66
4-Hydroxyandrostenedione glucuronide 4184.58 4566.62 4224.63 4715.46 5578.59 5443.85 7166.59 6576.92 6812.60 6712.49 5870.43 6116.32
5-Chloro-2-(methylamino)benzophenone 3099.66 802.91 1200.93 3319.38 2550.56 3161.97 2488.74 2041.94 3663.99 4983.17 2400.11 1912.34
Fenuron 18520.52 19925.14 18950.13 17494.52 17009.87 20011.11 5023.36 12839.22 12448.19 8329.87 17973.56 20491.02
Pentadecanoic acid 17670.61 24430.71 19896.24 33929.73 32809.07 22993.63 27101.70 25643.35 23405.56 15074.58 20208.77 17739.65
{8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxidanesulfonic acid 5908.97 5702.17 5867.11 5597.54 5657.23 5364.06 5792.90 6186.77 6022.70 5793.35 5776.86 5790.97
{6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl}oxidanesulfonic acid 4150.20 446.17 1702.69 18067.77 344.93 90.54 22.93 603.61 815.52 1603.91 4074.59 1228.52
{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid 13150.28 7572.69 84.81 10272.95 20167.52 17701.40 26982.85 25128.84 9523.35 6759.81 8001.26 39445.97
phenyl 5-phosphono-alpha-D-ribofuranoside 6420.14 3229.03 3040.46 3072.31 2891.88 3700.93 3385.11 3093.50 3125.14 2897.13 6820.56 3061.60
leukotriene C4(2-) 5633.51 5901.17 6420.74 5680.67 6098.05 6371.72 5175.81 5127.31 5503.27 4749.07 4817.30 4807.63
gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 1454.66 1128.81 1511.13 2375.94 1170.72 1342.86 3796.60 1600.63 768.24 1047.36 1312.00 1823.05
cyclo[DL-Ala-DL-xiIle-DL-Pro-DL-Leu-DL-Leu-DL-Ser-DL-Phe-DL-xiThr] 12819.57 15997.71 17238.80 17926.77 2903.88 11414.23 2781.00 5399.72 8648.12 5687.46 6269.98 3356.12
cis-Dihomoaconitic acid 2675.75 1314.31 947.01 1764.71 1845.29 2523.70 2090.75 2022.23 2689.09 3712.82 2154.42 2048.49
cis-3,4-Phenanthrenedihydrodiol-4-carboxylate 3728.62 2960.19 4634.17 2689.38 6171.91 7702.28 7415.88 6591.15 9205.10 11854.84 5451.37 4251.99
cis-12-Sulfojasmonate 9334.02 19415.66 9971.98 7990.17 10826.85 19271.65 10573.57 9408.65 9171.70 19635.10 9671.59 9834.53
alpha-Neup5Ac-(2->6)-D-Galp 9.85 9.98 0.82 11761.22 17.06 1.29 22.00 779.63 327.76 0.83 861.80 1304.24
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate 21754.95 24669.60 23674.57 23648.99 24556.26 24617.00 26044.99 24739.16 25820.77 25385.58 24362.24 24976.76
[Lys6] Leu-Enkephalin 8785.64 8770.85 8520.49 8825.50 10033.49 9689.37 9052.90 10619.52 9442.73 8425.54 8659.17 9088.97
[6-hydroxy-3-[(Z)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] hydrogen sulate 5821.17 1776.59 1729.39 175.86 7409.92 7501.26 6883.97 8270.90 5217.47 4066.78 7301.69 10830.75
[3-[2-Hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulate 2652.99 3548.89 4011.94 6454.32 11134.70 5117.28 3697.30 2526.58 2797.25 1417.66 1389.51 1471.68
[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid 5115.30 5388.79 5611.40 4850.98 8983.80 6721.52 7324.53 6652.04 6953.12 6357.81 6992.81 6279.47
[(Z)-[7-methylsulfinyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptylidene]amino] sulfate 2286.12 2356.32 2090.35 2095.66 2427.91 2337.96 2167.42 2368.15 2189.20 2362.81 2173.86 1867.12
[(2S,3S,4S,5R,6R)-6-[(2S)-2,3-Di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid 16047.73 10510.17 6963.78 5919.12 4047.36 3734.76 2814.19 3209.45 4020.66 4555.10 4457.06 3261.21
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl selenono phosphate 86742.37 32554.20 47577.75 54765.04 89982.96 58628.20 22271.97 42273.71 79073.74 33.91 47684.78 62457.75
[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate 581787.03 835969.94 863024.49 903953.21 337140.42 696835.13 338647.76 572005.30 585857.17 527834.20 581869.46 443777.35
[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate 11.89 4.02 14.09 10.53 6.68 10.23 2.82 9.59 3.71 5.34 8.22 13.80
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate 3173.28 2960.44 3529.96 2912.78 3440.56 3628.69 3256.21 3463.24 2951.64 2892.75 2936.23 2717.02
[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate 2789.90 2614.03 2873.52 3338.76 3359.61 3125.58 4081.57 3994.23 4311.50 3870.17 3870.96 3837.82
Tyr-Glu-Val-Lys 77210.10 85943.89 77393.73 92832.23 82149.56 80266.15 64344.49 68038.49 64834.57 54435.46 63288.83 58903.23
Typhaneoside 564.92 1469.94 1290.84 2846.48 1954.42 1402.40 134.89 364.40 651.62 553.20 944.99 790.43
Trp-Phe4Cl-OH 22824.19 23748.20 22616.57 195504.07 12431.31 21569.56 642.89 12113.39 40.21 15657.59 13201.47 12.78
Tris(4-chlorophenyl)methanol 2613.74 2969.13 1899.07 3039.04 2382.31 2490.27 2153.53 2142.61 2139.43 1692.68 1875.17 2321.92
Trimethylolpropane 1282.97 1211.03 1352.77 1134.02 1504.99 1670.76 2189.06 2213.98 2612.62 2600.21 1978.92 2128.32
Threoninyl-Isoleucine 12550.58 13223.48 12054.92 12195.88 14641.59 14434.71 18508.98 14396.25 15235.96 16277.82 9401.52 11275.99
Thr-Lys-Ser-Lys 1172.67 1523.25 1565.29 1473.61 2289.41 1250.88 2141.56 2111.46 2055.54 1953.78 1836.71 1827.19
Thelephantin A 2250.09 2502.55 2065.28 2814.64 2005.68 1905.10 1238.19 1432.65 1313.47 607.10 1319.24 1475.11
Terpendole G 4448.97 6513.28 4355.22 15040.00 4274.61 3324.16 1381.98 1480.38 1723.70 640.76 2631.45 973.31
Taurohyodeoxycholic acid 3543.68 4040.57 3720.62 3989.67 3794.48 3771.83 3055.35 3161.80 3172.85 2735.96 2579.34 2646.92
TG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) 1536218.54 1704390.93 1496795.49 1832491.66 1617831.99 1629086.79 1441787.77 1453154.86 1389843.36 1231848.81 1397143.54 1323063.16
Sinalbin A 35661.28 37060.28 34957.02 33232.43 37299.75 36614.92 39844.66 39311.80 38169.93 36107.46 36035.52 31909.42
Ser-Asp-Thr-Glu 2976.45 604.58 1390.83 43621.80 918.05 138.97 40.55 134.69 52.41 1786.48 6356.93 944.66
Selumetinib 1127.61 1776.88 6150.00 5552.20 1199.47 1617.45 2146.71 996.82 3521.27 2323.14 4645.27 1081.05
Selinexor 2897.98 3321.04 2534.49 2983.17 3632.18 3267.69 1851.43 2926.86 3634.61 2993.75 3800.86 3317.23
Sappanone A dimethyl ether 0.17 1.40 0.91 0.11 0.23 0.19 1.31 1.20 0.06 0.06 0.07 0.22
Saccharin 75061.17 87182.43 70013.80 90949.44 67214.36 62451.34 46741.85 46458.72 47529.84 34067.53 40932.90 42177.57
Rofficerone 38634.50 42730.96 36917.74 45892.34 40977.32 40192.68 35750.16 36360.88 34205.41 30001.56 35568.20 32421.63
Riesling acetal 13624.35 12778.81 17986.49 19709.71 14124.33 32996.81 9923.95 11969.66 12391.00 19251.26 11143.37 18636.59
Rhodomycin D 533.20 953.21 2276.46 2836.20 2141.71 2925.01 2354.74 1816.31 744.05 2123.50 2939.58 2396.84
Retinyl ester 12731.96 19469.76 10380.59 21723.33 13145.91 13581.79 4093.81 5563.01 6030.70 2728.97 9001.09 3522.99
Psychosine sulfate 17694.99 18849.37 18049.14 17078.56 18078.85 18011.85 14998.35 16204.85 14721.17 14205.50 15548.82 14858.13
Propyl 1-(propylsulfinyl)propyl disulfide 22561.67 14195.35 18675.35 19347.11 20764.74 25637.04 20204.09 21062.70 28934.43 34545.29 18634.33 20677.09
Propofol Glucuronide 5186.40 5155.80 5054.66 6290.43 6384.94 5941.89 7512.34 7148.98 7317.16 6982.10 6759.24 6601.67
Procion Yellow MX-8G 6695.35 7032.98 6158.39 7348.57 7151.19 6584.43 7002.36 8219.44 7811.17 6462.01 7258.67 7160.59
Pregnenolone sulfate 2829.22 473.93 3686.33 283.70 4269.05 9556.31 6888.47 5786.38 15472.75 13189.82 4183.90 2198.69
Pinellic acid 3180.18 2031.03 3662.47 3167.84 5055.58 3874.75 2756.30 2422.12 3145.96 2230.86 2399.52 2780.42
Picloram 13366.91 13549.42 13425.08 13540.26 12423.79 13444.26 14329.78 13326.23 13794.31 13551.44 12969.53 12819.43
Phe-Thr-Lys-Lys 2570.50 7068.80 5753.20 7531.84 2970.64 4906.83 2677.01 5135.71 5446.22 4564.92 1958.42 2454.51
Palmitic acid 6089.00 6535.56 6501.07 9492.63 8108.03 7963.93 14867.65 5412.90 8516.84 10417.96 8515.07 10594.77
PS(18:2(9Z,12Z)/22:2(13Z,16Z)) 545.47 663.49 586.85 924.56 1694.59 1226.76 5236.46 5511.39 6155.10 5997.90 6152.89 6285.75
PG(16:1(9Z)/18:3(6Z,9Z,12Z)) 7399.99 7819.34 6970.20 7729.36 6725.23 6219.32 4481.12 4015.09 3371.82 2239.39 1454.71 1606.65
PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 19844.16 18689.75 16956.00 17952.38 19486.30 18343.20 17368.42 16907.11 15862.33 15543.87 13292.51 13502.07
Oxymetazoline hydrochloride 1385.32 1321.51 1313.06 1312.53 1268.12 1477.39 2736.01 1678.30 1688.65 2196.26 1085.33 1483.67
Oxaloglutarate 93596.88 121416.74 83439.81 129898.35 67401.40 40522.72 30206.78 69282.24 24706.27 51572.92 57607.82 68087.52
OxPC 34:1+1O(1Cyc) 1422.67 848.76 764.02 863.21 1110.47 1629.56 1492.40 348.49 438.43 290.06 47.81 48.53
Ombitasvir 3004.33 4380.32 4325.04 4314.07 265.69 3019.67 1024.08 1052.37 2026.23 830.99 1810.52 986.78
Novapikromycin(1+) 3794.45 4004.67 4469.72 3806.34 4046.78 4310.08 4245.61 4382.05 3983.02 3900.31 4218.60 3835.81
Nordihydrocapsiate 104.41 85.49 68.40 99.43 78.53 163.16 150.92 131.52 176.95 139.40 112.32 154.59
Neoagarotetraose 20218.23 9977.37 7497.28 7963.79 8431.46 7992.95 25215.16 8820.97 10571.71 5130.01 8403.71 3855.40
Nap-Gly-OH 184864.16 119838.73 175452.61 128116.33 120533.83 152794.33 93874.06 152224.75 169661.33 89370.12 226732.34 89430.58
Naftopidil 13042.46 6605.22 5799.73 5484.94 4942.49 4966.07 25133.76 10619.73 10736.17 6708.39 11502.36 9201.78
Nafoxidine 3511.52 3791.58 6093.93 6905.31 6278.73 9190.54 6924.80 6237.58 4343.24 5663.40 10385.15 8741.70
N2-(Carboxyethyl)-L-arginine 4032.50 1291.97 5205.55 1074.47 6836.33 9054.65 7696.81 6351.20 9625.55 16581.40 5855.26 4007.55
N-glycoloyl-D-glucosamine 6-phosphate 258.34 232.43 286.77 763.33 888.69 303.69 187.12 264.40 376.06 234.81 129.20 183.68
N-acetylmuramic acid 6-phosphate 19905.02 15089.27 13441.04 13968.32 13864.61 14895.12 10670.35 13398.58 14566.65 15971.59 14729.72 15019.45
N-Acetylvanilalanine 1148.31 616.64 1626.44 1791.25 2079.79 2222.05 2442.43 2243.24 1897.09 2519.00 1935.51 2139.18
N-Acetyl-L-aspartate 5173.48 5656.39 6336.99 5211.31 8456.24 5773.43 6361.92 5648.04 11583.41 6321.63 4683.09 5866.78
N-Acetyl-D-mannosamine 6-phosphate 21696.58 17094.49 17310.68 15691.70 17180.44 19109.32 16042.21 17947.28 18200.96 19755.05 17260.06 18663.51
N-(4-chlorophenyl)-2,8-dimethylquinolin-4-amine 8285.26 4027.34 3958.85 1889.65 8007.24 9789.10 17141.06 6426.20 5862.06 10264.80 11003.58 12072.45
N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine 3181.56 3584.00 3228.87 3768.81 2695.45 2636.63 1789.53 2028.26 1531.62 1279.08 1758.50 1451.38
N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid 2611338.76 1764530.29 2176542.45 2430895.79 2453932.30 2788453.11 2486202.46 2320830.01 2968217.13 3804854.16 2314995.82 2319005.63
Musanolone C 37346.98 35837.97 36585.96 36934.04 31474.60 38106.91 37553.89 37985.85 37687.26 36554.74 35980.70 38086.14
Methylenediphosphonic acid 15511.49 15267.50 15889.50 14630.02 16134.35 16023.71 15612.06 15639.56 16297.26 15153.89 15361.98 16092.95
Metabolite M6 26600.41 27581.01 29063.16 28664.91 27713.28 28149.69 25342.41 27100.83 23935.11 24149.03 26346.24 24852.78
Maltose 66999.75 46794.39 39428.80 29379.16 87026.67 83509.03 57931.67 65239.44 62693.41 47970.17 109303.17 43340.19
MCPA-thioethyl 16707.44 9451.39 8360.59 14118.21 8722.86 14803.19 9085.40 13200.28 12097.39 7401.10 8340.57 9728.25
Lys-Tyr-Thr-Arg 1593.89 1618.66 1671.85 1652.61 1830.61 1762.91 2000.89 2087.85 1928.73 1749.56 1660.74 1602.61
Lys-Glu-Ile-Arg 642.71 661.83 734.12 875.68 763.86 719.80 936.18 904.00 861.88 1469.02 1430.23 1577.39
Lys-Arg-Leu-Glu 25621.88 25274.53 25909.82 28188.81 30790.78 28179.99 33927.94 31128.82 32304.64 30401.66 30022.03 29169.68
Lolitrem K 5328.13 6657.89 4675.25 8892.27 5953.20 5167.17 5292.95 4214.78 4507.00 4027.73 3781.37 4264.85
Leu-Ser-Ser-Asp-Ile 6953.42 6103.85 6778.39 7794.29 7204.81 7787.26 10432.67 10184.46 10078.14 11865.32 10596.72 10787.16
L-4-hydroxyphenylglycine-L-arginyl-D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine 1676.21 2241.09 2224.05 2255.79 1141.63 1801.79 796.53 2162.57 1650.77 274.09 2135.43 2278.58
L-4-Hydroxyphenylglycyl-L-arginine 202.24 426.19 747.57 1402.11 858.96 936.18 1108.39 822.71 366.21 705.35 492.61 1010.83
Ketoprofen glucuronide 1287.51 1914.52 3613.35 4218.46 4803.98 2980.08 756.63 826.97 429.62 426.38 982.72 612.38
Kaempferide(1-) 21340.38 19280.22 16781.84 13940.91 21359.07 17351.07 17532.27 19532.79 20617.93 18585.47 17002.91 18353.45
JWH 203 N-pentanoic acid metabolite 2346.46 2379.19 2410.86 2075.98 2541.25 2266.92 2256.65 2304.08 2096.14 2351.81 1688.10 1896.60
Isolan Bordeaux R 4227.55 5346.87 3210.00 3579.48 4304.34 4592.47 3691.72 5059.76 3899.64 1929.54 5408.03 6010.98
Isazofos 2065.94 2111.30 1789.85 1546.61 1515.31 594.38 820.77 821.95 527.66 776.57 712.79 1870.43
Indole-3-ylacetyl-myo-inositol 4016.74 2803.11 3191.92 2792.49 2586.39 2661.51 2767.31 3246.11 2909.10 2691.62 2872.41 7652.29
Impranine 31170.07 30772.20 31869.33 33756.85 38839.08 33521.42 39252.07 36676.60 38456.29 34832.29 34625.91 34594.85
Ile-TyrMe-OH 2250.73 2001.82 2188.42 2284.10 5562.54 3134.16 2140.89 3211.34 2442.87 1102.29 1620.35 2003.54
Ile-Phe-Val-Lys 4768.60 5356.29 4296.63 6297.74 5287.66 5374.72 5169.59 4766.33 5222.51 6237.22 8321.90 8527.09
Ile-Nap-OH 1793.16 1730.95 1510.58 713.53 2134.95 2400.50 3200.91 2911.43 2862.14 3064.38 2729.21 3049.06
Ile-Gln-Asn-Glu 19.89 19.92 28.72 9.85 24.70 15.53 15.31 22.13 22.29 21.49 24.73 27.43
Icaridin 2096.48 2389.86 2786.04 2116.05 2209.59 2759.88 1137.18 2141.58 1723.64 2240.98 1991.95 2184.23
Hydroxyhomodestruxin B 1886.31 2525.05 1907.05 3211.56 2204.18 2444.91 2294.45 2030.91 2208.11 1593.08 1616.05 1943.17
Hydroxychlor 2089.06 4544.47 1999.64 3003.53 3227.91 4253.61 6395.41 6803.37 13194.81 9837.60 16854.14 3037.58
Homotrypanothione 471.20 734.51 1852.23 1110.60 567.40 337.27 220.58 963.19 408.16 184.92 1341.39 990.64
His-Leu-Lys-Tyr-Val 1457.82 1853.15 1298.17 2307.38 1621.57 1790.36 1638.66 1252.20 1776.41 1266.93 1174.36 1619.05
Hexahydroxydiphenic acid 9264.92 11094.20 9219.57 10376.89 10505.38 9891.15 7435.18 9530.90 11622.12 7618.96 11113.57 10988.46
Grixazone B 2416.83 2593.13 2474.82 2978.62 2377.09 2233.09 1874.65 2150.12 2631.61 2137.12 2311.28 2322.02
Glucose 747278.08 730898.73 725988.12 731000.88 442572.81 694886.13 416536.51 656726.30 588435.66 559588.20 648143.89 571398.85
Glucoberteroin(1-) 3268.63 3684.40 5419.65 5106.71 4217.78 4438.48 4949.40 4780.96 2596.43 3826.32 6821.41 7103.57
Gln-Val-Glu-Arg 17164.42 10213.92 9385.48 9955.40 9431.17 9317.55 27501.20 14614.45 14797.71 10448.88 14585.20 10532.87
Fluoranthene 1509.48 1562.39 2782.19 1263.84 1554.89 909.37 1211.92 1473.73 1415.45 1631.69 1423.66 295.96
Flubendiamide 11200.33 6463.86 909.78 291.91 12495.01 11910.05 13450.92 15542.66 8613.44 5636.21 13355.74 16616.93
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside) 1793.00 618.46 1585.45 18903.34 538.46 61.69 675.74 167.41 14.49 1196.28 3531.27 985.48
Fenuron tca 43688.11 35070.48 41212.37 36229.43 37062.79 35381.64 43545.87 35198.00 64938.72 34141.74 36605.22 35661.94
FFA(18:0) 790020.02 356328.15 270909.48 265374.05 272015.31 283661.72 804448.63 314656.41 320604.99 230822.32 327144.74 216784.29
FFA(16:0) 6725.88 5988.60 5349.17 8356.32 7189.34 7284.87 17988.52 7830.68 6531.85 7318.09 5838.08 7821.34
Everzol Orange BN 16688.57 17779.63 18898.11 16990.90 19830.09 17556.39 18539.45 18778.39 19430.96 18225.81 19753.70 18581.79
Erinacine P 1911.35 697.04 1440.52 915.26 2685.35 2205.48 680.85 1825.77 956.42 684.05 911.91 580.78
Epimelibiose 31707.86 16022.05 12033.49 31315.68 194567.51 89651.16 101782.98 80224.77 41530.14 86307.65 39581.74 62590.31
Dye X-5380-110B 4117.12 2671.72 3463.90 4594.76 4351.71 4734.64 4165.70 3678.80 4755.00 6943.00 3022.56 3774.67
Dye X-13046-124B 9732.62 9505.57 8667.12 6962.93 13068.34 9055.01 16121.20 11602.30 12128.93 23055.07 5328.95 22054.53
Docosanedioic acid 344.62 1616.04 3070.90 1407.64 2814.58 511.92 1049.08 1766.75 748.44 1113.22 3163.53 2146.40
Dichlorprop 17721.31 15963.51 17062.56 15437.53 16772.41 14733.25 16909.66 17084.89 15398.58 16896.22 15725.15 18345.64
Dichloroarcyriaflavin A 10224.31 8049.98 8614.34 7606.98 9230.82 9292.57 12409.76 10852.47 12648.18 12406.62 12719.44 14098.02
Diammonium ethylenebis(dithiocarbamate) 7236.34 4988.77 7067.66 6108.96 6834.99 11746.59 8092.90 7057.73 6152.92 7689.78 6223.85 5643.31
Desmethylcitalopram 1535.07 1839.38 1771.96 1930.27 1815.57 1651.12 1984.82 1492.28 1645.75 1687.10 1614.72 1425.19
Deacetoxy(7)-7-oxokhivorinic acid 8394.88 8383.54 9203.77 9550.44 11441.92 8988.11 10942.49 9651.21 10486.04 9693.08 9524.89 9469.30
D-ribofuranose-2,5-bisphosphate 134158.16 139504.98 129732.23 141125.08 128470.83 131375.02 169065.01 139976.39 121758.84 131396.31 135608.43 132672.31
D-Alanyl-alanyl-poly(glycerolphosphate) 8134.62 7674.90 7248.43 7938.32 7459.25 6815.88 12986.17 9683.09 8753.30 15627.71 10191.60 7252.98
Cytidine-monophosphate 130228.74 86383.74 150345.00 134266.89 112990.44 83946.66 213303.48 112821.16 149427.48 236887.93 91697.77 151682.22
Cysteylisoleucyllysine 3050.10 1433.76 2298.92 1049.73 1672.92 5982.19 1569.39 1569.27 2596.15 483.88 1215.61 367.11
Cyclooctat-9-ene-5,7-diol 18140.15 9040.21 7927.40 8870.69 8185.61 7980.87 24758.36 10752.71 11186.27 7702.94 11316.53 7843.01
Confertifoline 67872.17 54837.97 53996.56 71825.24 52111.39 47499.68 51912.70 51042.67 47612.34 50835.74 48900.04 48661.80
Clorgiline 7361.59 4530.07 6657.57 6068.21 6552.97 6472.46 6327.71 16166.38 7962.07 5409.53 5976.78 7352.25
Clioquinol 167046.48 174515.23 152939.45 146184.62 142148.95 146949.63 165213.55 148379.87 153285.38 165340.30 178136.25 168081.78
Chromocarb 419807.58 379726.91 424061.87 387972.81 429555.74 419314.23 380460.30 417036.23 420370.54 439013.37 403883.44 413295.61
Chloroxuron 2537.02 2465.74 2323.02 6151.71 2574.47 3019.56 2761.09 2695.92 2980.42 2245.37 2616.39 2516.76
Chalconaringenin 4'-glucoside 533.52 430.26 477.93 1937.45 9416.65 1519.17 3485.42 1785.81 2958.79 322.26 367.95 410.20
Cembrene C 1978.41 1494.17 1499.17 2190.89 1511.84 2847.55 1993.84 1453.78 1947.96 1039.93 1261.84 1492.89
Carboxyphosphamide 2355.21 1856.18 2307.46 2214.80 1848.56 2254.35 3627.03 3442.82 3992.66 3373.13 4523.42 3688.94
Caffeic acid phenethyl ester 7.82 8.77 26.00 43.43 0.11 66.06 19.08 8527.44 28.35 23.84 362.28 28.50
CDP trianion 24670.95 24620.38 24205.25 24195.44 24705.27 25460.39 35210.58 28565.51 27936.96 31714.79 32513.33 31176.32
Bis(1-inositol) -3,1'-phosphate 1-phosphate 65946.13 25768.29 4665.02 6576.87 68374.94 70324.52 73397.03 79225.75 48663.30 43196.97 65608.28 82131.49
Bentazone 4392.54 3257.58 3279.90 4370.21 3938.40 5055.80 4922.83 4226.30 5094.85 5581.40 4777.09 3766.78
Barbital 5313.82 7244.79 5433.77 10006.68 6153.73 4638.42 4913.62 4798.74 5026.19 3930.66 4797.57 4329.42
Azothoate 4229.58 2365.84 3138.03 3097.24 3358.98 4151.63 4020.61 3455.51 4376.48 4870.36 3326.48 3160.44
Avermectin A1a aglycone 3173.15 3965.86 3105.78 4747.64 3551.28 3442.34 3270.82 3329.66 3428.91 2576.96 2737.79 3143.00
Arg-Gly-Glu-Val-Leu 58.38 55.94 77.32 79.28 62.29 96.87 80.25 75.40 66.91 65.40 103.33 87.67
Arbutin 6-phosphate 20389.25 17096.93 17389.18 14163.10 16835.28 18898.58 15168.47 16606.17 16573.11 17613.37 15852.81 15825.77
Acetylpterosin C 0.48 0.26 0.62 0.79 0.62 0.25 0.11 0.85 2.91 0.17 0.36 0.82
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 3051.05 1832.62 2250.81 1439.76 2445.48 2885.59 2180.85 2967.46 2443.35 3565.05 3138.80 2577.42
Ac-Asp-Glu-Glu 352.92 590.52 197.31 313.47 348.17 234.25 411.90 356.30 274.66 303.73 236.89 294.33
9,10-Dihydroxystearic acid 3187.85 3065.79 2923.34 3477.48 4834.93 3297.17 3037.02 3263.01 3216.01 2850.68 3449.46 2980.33
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanamide 68.18 409.45 13.81 373.81 473.63 8.20 0.96 0.51 0.34 0.77 1.01 0.21
7-(6-Oct-1-enyl-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl)hept-5-enoic acid 33359.07 57577.46 61095.96 63716.14 60746.05 90325.22 50252.65 45098.54 93150.93 94963.66 50672.95 67537.77
7,8-Dihydromonapterin 3-triphosphate 6690.34 7122.44 4317.67 7357.57 6861.38 8021.81 6054.50 8067.87 11363.38 9477.71 7175.14 5694.19
7',8'-Dihydro-8'-hydroxyreticulataxanthin 660.37 1428.38 1037.26 406.07 58.71 2.91 18.72 2989.48 398.04 108.96 49.21 14731.63
6-[(E)-3-carboxy-2-methylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 2092.76 7294.03 7464.04 3974.17 3783.48 7050.47 7493.57 8257.63 7509.94 28.05 7445.74 7800.83
6-(2-ethenyl-5-hydroxy-4-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 88228.99 60683.77 54867.89 58626.28 55849.12 56420.55 43219.91 55001.61 57658.51 65342.53 60694.71 59686.11
6,8a-Seco-6,8a-deoxy-5-oxoavermectin''2b''aglycone 2885.74 3285.27 3290.34 3362.88 2228.44 2594.14 1549.94 2784.38 1914.35 996.19 3063.11 3005.78
6''-O-Acetylholocalin 30381.79 28914.21 31215.96 30573.92 28538.44 27449.87 31161.64 30395.71 30025.55 29684.58 29166.18 30043.84
5-phospho-alpha-D-ribose cyclic-1,2-phosphate 5498.83 6377.10 6739.71 6745.18 27483.86 6139.32 5346.79 6347.29 5804.08 6046.84 5810.40 6076.88
5-[(3aR,4S,5S)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid 6230.12 4841.00 5207.86 6396.88 5790.40 5382.54 11086.19 6096.32 3510.21 4168.32 3882.30 6373.83
5-[(2-Chlorophenyl)methyl]-4,5-dihydrothieno[3,2-c]pyridine 81.87 227.36 186.01 397.64 3650.92 592.84 4563.75 1368.91 2701.33 3781.69 109.16 737.64
5-Hydroxypseudobaptigenin 305955.36 241135.24 250779.23 232343.78 241053.42 261148.41 223260.80 246018.37 248951.05 265689.39 239765.84 256745.97
5-Hydroxymethylcytidine 5'-phosphate 64697.00 39549.38 50544.33 48449.36 64813.68 56225.66 38751.95 46490.18 68381.35 15030.60 47511.62 54599.23
5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3'-bipyridine] 1'-oxide 1680.42 1091.15 1161.28 1672.66 1437.52 1400.36 881.04 809.98 1564.47 1670.96 1433.32 1518.74
5-Carboxy-2-oxohept-3-enedioate 1435.56 953.99 1478.65 1308.72 1618.56 1282.17 1225.87 1403.93 1241.53 1504.95 1151.93 1577.91
5-Acetamidovalerate 1322.94 1114.96 1143.66 1420.19 1334.66 1359.74 1421.52 1405.54 1222.73 1406.89 1239.48 1114.86
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene 31249.46 31912.80 30435.69 29196.79 30440.71 30358.03 38106.82 29186.98 31901.77 30915.79 32811.90 29688.14
5,12,14-trihydroxy-9-oxo-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl acetate 9174.99 5766.52 5865.86 5938.51 8607.60 5694.67 10613.18 9526.84 5811.59 10067.76 6179.46 9068.27
4-Chloro-L-phenylalanine 52105.09 58588.05 55552.79 53198.13 75847.95 63562.30 60134.31 69470.65 68967.78 48135.58 60435.44 57628.70
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate 44631.91 63733.39 71325.82 69877.46 25691.45 42522.38 19540.18 32533.90 33100.10 18649.62 30725.33 35345.84
4,4'-Sulfonyldiphenol 2349.50 2171.17 2217.68 1911.71 2567.97 2376.70 1680.15 2776.89 3719.61 2800.29 2366.06 2017.37
4,4'-Diamidino-1,5-diphenoxypentane dihydrochloride 2207.40 2233.03 2171.15 2572.64 2362.42 2362.04 2515.91 1976.70 2108.32 2090.35 1978.70 2105.76
4,4',7'-Trimethoxy-1,1'-biphenanthrene-2,2',7-triol 1855.88 1445.12 1497.00 1200.38 1470.44 1605.29 1656.75 1692.19 1875.77 1315.20 1541.16 2014.00
3-{[(3-Methyl-1,2-Oxazol-5-Yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-A]pyridine 5583.61 5370.73 6015.00 3844.18 5341.36 6239.04 3431.01 5362.75 5058.95 5483.94 5831.37 6452.26
3-carboxy-2,3-dihydroxypropanoate 231218.31 184299.48 194735.69 164286.65 206481.09 207835.80 178186.44 203110.84 219280.34 205373.54 191845.42 193723.14
3-Hexadecyl-4-methoxy-5-methyloxolan-2-one 30833.03 36851.41 27488.34 43718.30 29868.53 29056.34 27441.00 30175.56 29747.39 27318.67 29506.83 30816.18
3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoic acid 276057.70 163824.69 273726.37 254113.26 255093.22 328171.53 272325.29 250328.54 364751.97 552421.34 254599.43 283955.14
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxadiazole 19092.81 22930.13 10066.70 15067.26 13239.62 17285.61 12473.42 14663.70 15087.39 13295.88 13260.45 11125.68
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid 3723.55 1845.80 269.80 902.62 1383.95 6723.55 602.17 3364.44 4083.80 2730.20 4144.54 2822.24
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambdachromen-1-ylium 1727.57 1677.64 1468.61 1405.15 1576.42 1647.83 2130.70 1997.45 2372.31 2041.37 2385.20 2402.10
3,4,5-trihydroxy-6-({11-hydroxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),4,10,14(19),15,17-heptaen-15-yl}oxy)oxane-2-carboxylic acid 1794.52 786.24 1524.90 1424.54 2165.84 1713.74 1647.54 1841.27 2694.11 2976.57 1193.40 1839.73
3,3-Bis(bromomethyl)-1-tosylazetidine 22906.37 22916.75 22677.16 7661.41 8917.28 11301.90 15069.41 21624.36 21939.50 7511.60 7517.79 7266.75
2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium 1956.08 2133.09 1928.92 2197.18 2594.84 2250.95 1524.16 1878.39 2330.20 2377.25 2783.66 2922.64
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid 1133.43 1645.45 4146.45 2239.71 2552.38 2259.48 25285.07 665.76 929.60 21781.86 1524.50 46995.10
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 869.29 2117.98 3538.37 4421.83 3610.42 5268.89 3943.33 3086.08 1312.04 3132.54 5456.88 3707.99
2-[(1R,3S)-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[g]isochromen-3-yl]acetate 1102.14 1803.95 1429.82 1805.31 1839.17 2045.77 1225.60 1965.76 2001.99 1546.37 2751.83 2625.86
2-Thiophenecarboxaldehyde 70511.14 72094.21 49623.32 66126.56 62835.06 61431.12 147962.86 35110.32 53398.14 60400.54 50057.67 57932.97
2-Phenylethyl D-glucopyranoside 1635.89 1986.67 3470.44 2625.54 3948.27 4411.05 6160.21 2612.52 4280.26 6495.76 5539.15 3807.43
2-Oxopropyl-CoM 20741.92 10575.29 8461.48 11146.36 27186.52 11028.22 8926.22 14217.66 9734.48 10992.05 17445.11 11972.47
2-O-alpha-mannosyl-D-glycerate 18274.26 2241.47 228.72 160.34 26689.77 24435.37 37003.76 34302.34 15812.16 11049.94 23721.14 49070.00
2-O-(alpha-D-glucopyranosyl)-D-glyceric acid 75054.46 81432.40 80093.50 88588.15 84739.47 89841.62 94276.38 91025.94 95670.76 105183.41 97190.41 101306.39
2-Keto-6-acetamidocaproate 177.34 93.84 32.84 38.56 328.88 200.32 20831.33 15083.67 2931.08 3755.35 74.75 5166.22
2-Hydroxyoctadecanoic acid 3181.79 9059.66 5021.34 7721.44 3949.54 4047.76 6103.92 5375.23 3581.07 3136.40 3762.40 5356.77
2-Ethylbutanoic acid 77.90 59.48 82.92 77.13 109.86 72.33 76.67 72.93 90.08 67.55 65.28 93.22
2-Dodecylbenzenesulfonic acid 46434.70 44204.10 63529.14 59832.48 54611.60 37699.81 133203.80 63758.75 46328.22 45031.51 55885.56 84555.04
2-Deoxystreptidine 4882.07 48.92 3.18 7482.38 8955.12 25.13 258.36 75791.01 1563.95 48.54 7358.85 6.85
2-Caffeoylisocitrate 2222.32 1566.07 4220.05 3932.18 1272.83 1090.66 331.42 5546.25 2730.05 1973.10 936.13 1981.37
2-Amino-5-chloromuconate 2984.85 1794.02 2278.56 889.47 1852.49 2672.79 2434.69 3909.06 2663.24 3357.17 2555.67 1366.23
2-Amino-1,2-bis(p-chlorophenyl)ethanol 3992.11 3931.37 3767.48 4003.23 4972.73 4298.76 5068.23 4841.41 4911.54 4043.65 4005.73 3905.76
2-({[(4-Bromophenyl)sulfanyl]acetyl}amino)benzoic acid 47587.59 23606.50 48583.00 23470.29 23590.41 29498.20 55110.10 23314.95 23795.96 51640.57 50769.42 29372.13
2-(Acetylamino)-N-[2-(Piperidin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide 1693.50 483.67 454.53 138.52 12481.41 8186.57 8880.98 8052.33 5932.58 11338.92 2452.94 5939.21
2-(4-nitrobenzoyl)-N-phenylhydrazinecarboxamide 6677.33 6792.28 5506.18 6414.10 14948.53 6397.09 6296.80 5711.11 6196.79 5935.58 6979.30 8125.55
2,4-Dinitrophenol 16895.19 18731.33 17684.83 17627.30 24503.72 20623.56 20927.40 22175.46 22317.33 16824.47 19743.99 18557.86
2,4-Dihydroxyhept-2-enedioic acid 42347.79 26081.01 25561.26 20222.29 29356.87 32332.32 23723.63 27429.39 41023.23 33135.75 25176.84 27261.66
2,3-Dimethyl-6-geranylgeranyl-1,4-benzoquinol 43932.42 23891.59 20638.06 21734.72 20990.06 20933.12 61700.88 27077.58 28937.61 20740.75 29465.75 18976.48
2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one 6226.60 6017.29 5987.95 6184.45 6195.87 5166.10 5979.08 5836.26 6049.92 5721.20 6306.37 6184.40
17-O-Acetylnorajmaline 380.70 539.52 378.28 708.42 689.57 1503.36 527.51 789.47 294.28 603.86 566.16 908.79
15(S)-Fluprostenol 6.12 4.34 1.60 7.79 1.61 11.08 14.47 11.90 21.13 7.57 10.25 11.73
14,15-Epoxyeicosa-5z-enoic acid 322.89 179.56 264.41 572.90 236.04 575.74 353.19 135.65 414.09 261.14 309.82 552.64
14,15-DHET-d11 174.77 327.57 333.16 321.76 652.15 145.64 537.76 523.92 314.28 262.91 761.12 580.45
13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid 9812.49 9208.32 3891.77 5263.71 4313.54 6624.87 53680.07 4941.80 5681.92 15394.32 10969.55 43419.98
12(13)Ep-9-KODE 5789.35 6631.47 5104.86 9449.81 6593.93 6822.49 9028.83 9530.08 7295.03 6289.30 7209.68 7148.78
10-Hydroxydecanoic acid 2515.30 3190.24 3360.18 3150.61 6014.59 4307.51 3127.75 4738.25 9203.09 3254.07 5033.19 2898.94
1-phosphatidyl-1D-myo-inositol 3-phosphate 29211.41 31318.96 34603.87 29475.87 39546.09 43612.51 45431.31 31458.00 44504.87 29999.99 27722.63 30321.10
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea 5070.50 3368.66 4447.75 5059.59 3027.87 3974.51 9323.93 2329.12 1716.72 1770.63 2606.52 3859.68
1-cyclohexyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea 2966.64 2826.53 2949.83 2750.89 3120.33 3162.04 3739.05 3823.00 3938.88 4222.78 3926.53 4022.56
1-O-Sinapoyl-beta-D-glucose 2411.05 1660.20 2123.75 5493.83 6687.39 1817.32 2147.32 3804.64 2478.75 1369.71 1586.69 3136.35
1-Hydroxy-2-naphthoic acid 41140.42 29707.19 32866.75 29124.85 32571.13 33632.11 27654.58 32638.72 32359.31 35501.34 29650.69 32608.42
1-Docosanoyl-glycero-3-phosphoethanolamine 455.35 926.29 1211.87 930.31 354.04 310.01 15.83 399.02 214.62 127.22 579.54 313.34
1-Acetyl-3-monostearin 898.24 636.90 1082.66 603.05 342.50 372.37 601.39 975.93 377.23 178.43 382.61 677.08
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 28941.55 17640.11 21137.90 21785.71 31724.43 23909.82 19564.91 22090.09 29743.81 9454.85 20950.05 24529.38
1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propane-1,2-dione 57534.79 61914.12 58023.67 50268.10 63299.63 58303.66 72610.38 61031.51 61775.37 62962.86 61850.52 60889.82
1,6-Bis(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 7699.07 7716.01 7295.21 7652.99 8013.38 7352.04 7263.38 6726.87 6858.31 7257.90 6062.75 5978.20
1,1-Dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene 288040.06 265183.07 357064.73 268505.93 279397.01 293386.77 322896.54 278766.55 277653.55 278701.08 375857.79 268780.45
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic Acid 9799.68 10469.13 11199.84 16018.15 14135.22 18176.94 10759.83 9189.56 14006.49 11118.70 9789.32 15901.26
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 881.13 580.96 593.01 483.16 716.45 603.90 559.86 416.88 775.52 450.26 854.77 938.78
(2S-3S)-versiconal hemiacetal 11994.54 12347.33 10326.59 12273.21 9086.64 16153.90 8584.12 10040.60 8252.67 7681.38 10065.62 10256.81
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid 2747.11 3455.17 2719.48 3206.31 2823.86 3199.65 2966.72 3660.24 3661.91 2805.06 2865.00 2742.48
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate 2415.06 3983.65 4076.52 4164.94 1420.63 2326.74 751.62 1597.35 1563.27 336.90 1465.23 1707.41
(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxypropanoate 483222.21 542170.23 587624.26 584470.72 182433.36 394680.27 160847.35 293833.43 326837.05 288636.17 261806.20 213848.74
(2R,6S,7R,9R,12S,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one 21316.92 22386.14 22387.38 20930.41 23604.17 24600.36 34610.67 31176.92 30555.21 36100.76 33033.85 32710.23
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3520.51 3262.96 4089.17 4439.09 10542.95 9015.75 3792.55 5588.92 5830.75 5966.18 5128.99 8972.34
(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate 8521.59 7163.61 7882.88 7393.07 9960.23 9045.26 7154.06 8608.10 9622.96 16078.28 8333.46 9315.61
(20S)-Cholesta-5-ene-3beta,17,20-triol 685.48 1857.99 1609.23 1406.62 2042.52 803.92 865.70 1303.38 829.49 1087.37 1637.74 1614.71
(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate 5027.75 2296.65 4151.94 1778.85 6539.54 10125.42 7656.89 7352.34 12266.68 15367.70 6827.11 5727.03
(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol 54921.42 60646.98 51970.47 61028.41 55241.05 55905.44 44135.66 46643.35 44406.05 37632.85 41741.90 37937.03
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol 41710.37 49358.03 37120.30 73540.84 45969.91 32114.68 127377.69 33626.74 36208.75 40323.57 29670.69 42805.28
(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside 39282.08 34170.56 29773.47 33534.89 38601.82 57399.30 33717.92 48799.23 37271.57 22755.10 26806.66 35900.15
(1'S,5'S)-averufin 19710.33 12536.67 17140.61 17705.62 17154.96 23196.94 18211.84 18401.39 23782.75 30298.35 16788.84 17511.62
(-)-Threo-isodihomocitric acid 5587751.79 3518604.01 4416615.38 5143913.22 4882539.97 6252439.99 5416857.74 4932217.10 6586456.84 8598522.66 5111983.88 4813518.32
(+)-8'-Hydroxyabscisic acid 99.39 10218.98 215.55 122.70 3935.46 230.24 57.84 2.08 955.32 568.62 32.36 66.01
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name Mass (g/mol) RT (min) Adduct Pubchem CID cpd_ID kegg_map
3-(Imidazol-4-yl)-2-oxopropyl phosphate(2-) 218.0093 0.6144 3M-2H+K 25244516 - --
Chlorimuron 386.0088 5.3549 M-H-C3H2O3 91762 C18777 --
Methylparaben 152.0473 4.6938 M-H 7456 - --
Trehalose 342.1162 0.7528 M+CH3COO 7427 C01083 ko00500,ko01100,ko01110,ko02010,ko02060
6-Bromoquinoline-2-carbaldehyde 234.9633 13.6844 M-H-CO2 18373140 - --
Dihydrojasmonic acid 212.1412 7.4586 M-H 107126 - --
Mallotochromene 442.1628 10.9381 M+Cl 126969 C09013 --
Chloramphenicol sodium succinate 444.0103 0.6835 M+Cl 656833 - --
Isobutyric Acid Anhydride 158.0943 4.3342 M+Cl+HCOOH 7346 - --
19-Oxoandrostenedione 300.1725 7.1797 M-H 92854 C05297 ko00140,ko01100
Fluoxetine glucuronide 485.1661 3.8539 M+Cl 71316864 - --
2-Oxosuberate 188.0685 10.5769 M+Cl+NH3 146903 - --
2'-Deoxyguanosine 267.0968 1.8107 M-H 135398592 C00330 ko00230,ko01100,ko01232,ko02010
2,4-Di-tert-butylphenol 206.1671 9.4832 M-H 7311 - --
Dihydroxyacetone 90.0317 0.905 M-H 670 C00184 ko00561,ko00680,ko01100,ko01120,ko01200
4-Chlorochalcone 242.0498 3.1095 M-H 5377022 - --
Eugenol sulfate 244.0405 3.1095 M-H 180632 - --
2,5-Bis(trifluoromethyl)benzenesulfonamide 292.9945 0.4721 M-H 28306200 - --
2'-Deoxycytidine 227.0906 5.629 M+Cl 13711 C00881 ko00240,ko01100,ko01232,ko02010
2,4-Toluenediamine 122.0844 4.2734 M-H 7261 C14401 ko00633,ko01120
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea 423.11 6.6125 M+CH3COO 16755884 - --
4-Methoxycinnamic acid 178.063 5.629 M-H+CH3CN 699414 - --
Guaifenesin 198.0892 8.1046 M-H 3516 - --
3-Hydroxy-2-naphthoic acid 188.0473 8.2145 M+Cl 7104 - --
6-Chloro-2-(2-chloroethyl)-1H-benzimidazole 214.0065 12.1661 M-H-C4H8 16767313 - --
Amaranth 603.9269 0.6164 M-H 13506 - --
3-(2-Chloro-5-fluorophenyl)-3-oxopropionitrile 197.0044 0.6438 M+Cl 26986338 - --
1-(5-Bromopyrimidin-2-yl)-3-piperidinol 257.0164 13.6339 M+Cl 45036933 - --
Veliparib 244.1324 4.5605 M-H2O-H 11960529 - --
Glycobismine A 602.2417 9.5904 M-H 5462453 C10685 --
[2-(Dimethoxymethyl)-1-heptenyl]benzene 248.1776 8.9557 M-H 6378927 - --
Diphenylmethanol 184.0888 3.1095 M-H-CO2 7037 - --
Amylose 1.8811 M-H2O-H 53477771 C00718 ko00500,ko01100,ko01110
4-Chloro-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine 323.0284 1.7281 M-H-C2H4 3745861 - --
5-Bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene 411.9426 12.2744 M-H 3177 - --
5,12-Dihydroxyicosa-6,8,10-trienoic acid 338.2457 8.403 M-H 3906 - --
Tartaric acid 150.0164 6.6125 2M-H 444305 C00898 ko00630,ko01100
Dimethyl 2,6-dibromoheptanedioate 345.9239 12.1661 M+Cl 324858 - --
1-Naphthylacetic acid 186.0681 0.69 M+K-2H 6862 C13014 --
Tert-butyl 4-((3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methoxy)piperidine-1-carboxylate 360.1798 11.5672 M+Cl 11462546 - --
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((methylthio)methyl)- 388.0316 0.6835 M-H-C3H2O3 1032812 - --
Mirtazapine 265.1579 5.6903 M+CH3COO 4205 C07570 --
(S,E)-3-(6-bromopyridin-2-yl)-2-cyano-N-(1-phenylbutyl)acrylamide 383.0633 1.6779 M-2H+K 11222830 - --
Poly(galactosylglycerol phosphate) 334.0665 3.7679 M+Cl 440418 C04641 --
Butoxycarbonylmethyl butyl phthalate 336.1573 10.8847 M+Cl+NaCOOH 6819 - --
4-(Methylsulfonyl)-2-nitrobenzaldehyde 229.0045 1.7281 M+Cl 2761060 - --
Rutaecarpine 287.1059 5.629 M-H 65752 C09238 --
4,4'-Methylenebis(2-methylaniline) 226.147 11.3433 M+NH4-2H 13283 C19260 --
Armillarin 414.2042 7.2301 M+Cl 134206 - --
Indole-3-propionic acid 189.079 6.6125 M+K-2H 3744 - --
Pseudolaric acid B 432.1784 6.9283 M+NH4-2H 71307573 - --
28-Homobrassinolide 494.3607 7.6781 M-H 11038340 - --
2-Methyl-3-(pyrimidin-2-YL)propanoic acid 166.0742 4.2734 M-H 42614418 - --
Dehydrochorismic acid 224.0321 10.5769 M-H 9920917 - --
10-Deoxymethynolide 296.1988 8.8634 M-H 5282031 - --
1,2,4,5,7,8-Hexathionane 233.8794 12.5336 M-H-CH4 580002 - --
Sedoheptulose 1,7-bisphosphate 370.0066 9.9012 M+Cl 164735 C00447 ko00710,ko01100,ko01120,ko01200
D-Fructose-1,6-Biphosphate-Trisodium Salt 405.9419 10.047 M+Cl 117072640 - --
5,6-Epoxy-5,6-dihydro-12'-apo-b-carotene-3,12'-diol 384.2664 7.5782 M+Cl+NaCOOH 131751641 - --
Grossamide 624.2472 5.9078 M-H 5322012 - --
Coniferyl acetate 222.0892 6.2255 M-H 12835430 C20225 ko00940
Methyl aminolevulinate hydrochloride 181.0506 4.0622 M+Cl 157921 - --
8,15-DiHETE 336.2301 10.7617 M-H 53480358 - --
Dizocilpine 221.1204 4.4401 M-H 180081 - --
Glutethimide 217.1103 5.629 M+Cl 3487 C07489 --
1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide 152.0586 1.7107 M-H 440810 C05843 ko00760,ko01100
Ethyl 1-(chlorosulfonyl)piperidine-3-carboxylate 255.0332 13.2555 M+Cl 16228301 - --
Geranyl diphosphate 314.0684 1.2265 M-H2O-H 445995 C05847 ko00130,ko01100,ko01110,ko01240
2-O-(3,5-Dimethoxy-4-hydroxycinnamoyl)-L-malic acid 340.0794 6.6125 M-H2O-H 11953815 C02887 ko00940,ko01110
Mepenzolate bromide 421.1078 4.0774 M-H-H2O 6461 - --
leukotriene E4 439.2392 7.8548 M+Cl 5280879 C05952 ko00590,ko01100,ko04080,ko04664
Acetylhomoserine 161.0688 7.5708 2M-H 528 - --
Lovastatin acid 422.2668 11.0066 M+Na-2H 64727 C21130 ko00997,ko01100,ko01110
Fenpiclonil 235.9908 4.4096 M+HCOO 91724 - --
Malabaricano 344.1624 7.9239 M-H 13870570 - --
8-Chloro-2-dibenzofuranol 218.0135 13.1943 M-H-C2H4 11954124 - --
Platelet activating factor 523.3638 10.4256 M+CH3COO 108156 - --
Etidronic acid 205.9745 10.1001 2M-H 3305 C07736 --
Janthitrem C 569.3505 8.2347 M-H+CF3COOH 156106 C20601 ko00403
Fenthiaprop 349.0176 0.5511 M-H-CH4 156003 C19121 --
alpha-Guanidinoglutaric acid 189.075 4.0622 2M-H 135313 C03140 --
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene 272.1049 7.5199 M+Cl+NH3 5280698 C04547 --
Florfenicol 357.0005 1.7009 M-H 114811 - --
Quinethazone 289.0288 0.1099 M+Cl 6307 C07342 --
L-Tryptophan 204.0899 2.3116 M-H 6305 C00078 ko00260,ko00380,ko00400,ko00404,ko00901,ko00966,ko00970,ko00996,ko00997,ko01060,ko01061,ko01063,ko01070,ko01100,ko01110,ko01210,ko01230,ko01240,ko04361,ko04726,ko04974,ko04978,ko05143,ko05230
Ethyl 4,6-dibromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate 377.8926 10.5307 M+Cl 1517775 - --
(2S,3S,4S,5R,6S)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 390.0718 2.1525 M-H-CO2 155696 - --
1-O-feruloyl-beta-D-glucose 356.1107 3.2981 M-H 13962928 C17759 --
(3S)-versiconol acetate 402.0951 9.4986 M+Na-2H 71296147 C20506 ko00254,ko01110
1,3-Diazaspiro[4.6]undecane-2,4-dione 182.1055 7.5708 3M-2H+K 229298 - --
2,3,3',4,5-Pentachlorobiphenyl 325.8805 12.7925 M+CH3COO 51075 - --
7-Hydroxylauric acid 216.1725 8.6846 M+Cl 5312743 C21080 --
Sciadonic acid 306.2559 10.5615 M+CH3COO 445084 - --
(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.1319 5.1285 M-H 129663 - --
4-(3-Hydroxybutyl)phenol 166.0994 6.8671 M+CH3COO 97790 C17690 --
1-[(2-Aminoethyl)sulfanyl]-4-bromobenzene 232.9696 0.4414 M-H-COCH2 420615 C78402 --
Biotinamide 243.1041 7.5708 M-H 83831 C01893 --
5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]propyl]pentanamide 450.1503 5.2691 M-2H+Na 10433927 - --
Fialuridine 371.9618 12.8007 M+Cl 50313 - --
3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid 298.0477 6.5975 M-H 14379528 - --
D-Maltose 342.1162 0.7369 M-H+CH3CN 10991489 C00208 ko00500,ko01100,ko01110,ko02010,ko02030,ko02060,ko04742,ko04973
Xylobiose 282.0951 0.8136 M-H 439538 C01630 ko02010
Lonchocarpol A 408.1937 5.629 M-H 124035 C09724 --
Versicolorin A 338.0427 9.8738 M-H 638297 C20583 ko00254,ko01100,ko01110
N-Acetylproline 157.0739 4.0622 M-H 66141 - --
2-Methyl-2-(methyldithio)propanal 150.0173 7.6321 2M-H 106217 - --
Caftaric acid 312.0481 10.8232 M+CH3COO 6440397 - --
Thapsigargin 650.3302 10.9457 M+HCOO 446378 C09561 --
Fenoldopam 305.0819 6.3299 M- 3341 C07693 --
4-Chloromethyl-2-(2-fluoro-phenyl)-5-methyl-oxazole 225.0357 1.3706 M-H 4441114 - --
2-dehydro-D-gluconic acid 194.0427 5.0528 2M-H 3035456 C06473 ko00030,ko01100,ko01120
Forskolin 410.2305 10.5461 M-H2O-H 47936 C09076 --
Sodium (R)-5-((S)-1,2-dihydroxyethyl)-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl phosphate 299.9623 1.6932 M+Cl 66621600 - --
Met Kinase Inhibitor 567.1707 0.8136 M-H-C6H10O5 9549297 - --
beta-Citraurin 432.3028 10.3306 M-H2O-H 9845703 C20894 ko00999,ko01100,ko01110
Benzoic acid 122.0368 4.4851 M-H 243 C00539 --
4-Oxoretinoic acid 314.1882 8.5773 M-H 6437063 C16678 ko00830,ko01100
Oxprenolol 265.1678 5.6826 M+Cl 4631 - --
Bis(4-nitrophenyl) hydrogen phosphate 340.0097 8.0663 M+Cl 255 C03779 --
Senaetnine 389.1475 6.9283 M+CH3COO 5281748 C10386 --
Traumatic acid 228.1362 3.1095 M+K-2H 5283028 C16308 ko00592,ko01110
Tolbutamide 270.1038 9.0172 M-H 5505 C07148 --
Dimethylaminopropionylphenothiazine 298.114 7.5708 M+Cl 113918 C17619 --
4-amino-N-methyl-N-phenylbenzenesulfonamide 262.0776 9.8416 M+Cl 308590 - --
Methylisoeugenol 178.0994 7.0213 M-H 637776 - --
1,2,3,5-Tetrahydroxybenzene 142.0266 10.2691 M-H 12 C03743 --
Phenytoin sodium 274.0718 4.3342 M+Cl+HCOOH 657302 - --
Cytidine-5'-diphosphate 403.0182 4.3342 M-H2O-H 6132 C00112 ko00240,ko01100,ko01232,ko01240
4-Oxoretinol 300.2089 8.8787 M-H 5289090 C16683 ko00830
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid 390.277 10.6385 M+F 443323 - --
(+)-7-iso-Jasmonic acid 210.1256 11.5672 2M-H 7251183 - --
3-Hydroxyisovaleric acid 118.063 1.9618 M-H 69362 - --
L-3-Cyanoalanine 114.0429 9.4986 M+Cl+NH3 439742 C02512 ko00460,ko01100,ko01110
Chorismic acid 226.0477 6.6125 M+NH4-2H 12039 C00251 ko00130,ko00400,ko00405,ko00790,ko00996,ko00997,ko00998,ko01053,ko01059,ko01060,ko01061,ko01063,ko01070,ko01100,ko01110,ko01230,ko01240
1-Methylxanthine 166.0491 4.3342 M-H 80220 C16358 ko00232,ko01100,ko01110,ko01120
2,5-Dimethyl-3-(methyldithio)furan 174.0173 4.7283 2M-2H+K 20313888 - --
Tectoridin 462.1162 6.6125 M+F 5281810 - --
Prostratin 390.2042 5.629 M+F 454217 C20197 --
Dulcitol 182.079 0.7528 M+Cl 11850 C01697 ko00052,ko01100,ko02060
Propionic acid, 3-(purin-6-ylthio)- 224.0368 12.4149 M-H 69096 - --
4-Hydroxy-2-methylquinoline 159.0684 5.1134 M+CH3COO 69089 C21873 ko00998,ko01100,ko01110
Furmecyclox 251.1521 9.667 M-H 43359 C18912 --
(-)-Oleoside 11-methyl ester 404.1319 7.5708 M-H 131753164 - --
N-Benzyl-2-bromo-2-methylpropanamide 255.0259 1.4582 M+Cl 151608 - --
FFA(18:2) 280.2402 11.0066 M-H 5280450 C01595 ko00591,ko01040,ko01060,ko01100
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-acetyloxy-2-methylbutanoate 536.2258 7.6168 M+F 44576302 C08777 --
Thiodicarb 354.049 10.3766 M-2H+K 9601227 - --
Carnosol 330.1831 8.2497 M-H 442009 C09069 --
Karwinskione 528.2148 0.7369 3M+2Cl 442524 C09944 --
Jasmonic acid 210.1256 4.2734 M+K-2H 5281166 C08491 ko00592,ko01060,ko01070,ko01100,ko01110,ko04075
2-Hydroxyquinoline 145.0528 4.0774 M-H 6038 C06338 | C06415 --
b-Citraurinene 418.3236 11.9184 M-H 131751848 - --
cis-Aconitic acid 174.0164 5.0115 M+Cl 643757 C00417 ko00020,ko00630,ko00660,ko00720,ko01060,ko01061,ko01062,ko01063,ko01064,ko01065,ko01066,ko01070,ko01100,ko01110,ko01120,ko01210
Asp-Asp 248.0645 3.7679 M-H 471583 - --
D-Erythrose 120.0423 4.3342 M+Na-2H 94176 C01796 --
2,3'-Bipyridine 156.0687 4.0774 M-H 11389 - --
Prostaglandin E2 p-benzamidophenyl ester 547.2934 9.5904 M-H 90473691 - --
9-Bromo-6H-indolo[2,3-b]quinoxaline 296.9902 1.6779 M-H+NaCOOH 5357491 - --
1,14-Dibromo-3,6,9,12-tetraoxatetradecane 363.9708 12.3097 M+Cl+HCOOH 11089808 - --
Maritimetin 286.0477 5.7733 M-H 5281292 C08720 --
Apigenin 7-sulfate 350.0096 7.7928 M-H 14016776 - --
Bropirimine 264.9851 1.7281 M+CH3COO 135413497 - --
Flurprimidol 312.1086 10.854 M-H-C3H2O3 73668 C18465 --
Trolox 250.1205 8.2347 M-H 40634 - --
Methanesulfonamide, N-[2-[ethyl(3-methyl-4-nitrosophenyl)amino]ethyl]- 285.1147 4.0622 M-H-CH4 41694 - --
L-cystine 240.0238 8.2648 M+CH3COO 67678 C00491 ko00270,ko01100,ko02010,ko04216,ko04974
Nitazoxanide 307.0263 0.6131 M+Cl+NH3 41684 - --
Ribosylparomamine 455.2115 7.8472 M+Na-2H 191385 C18002 ko00524,ko01110
Ceanothine D 484.305 9.5904 M-H+HCOOH 131750854 - --
Gentamicin A2 455.2115 7.6168 M+Na-2H 46173980 C17701 ko00524,ko01110
2,5-Dimethyl-1,4-dithiane-2,5-diol 180.0279 10.5769 M+HCOO 62105 - --
Cepharadione B 321.1001 4.7796 M-H 189151 - --
2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid 246.9915 12.4918 M-H 12207999 - --
Methazolamide 236.0038 7.0506 M-H 4100 C07764 --
7-Methylxanthine 166.0491 9.4986 M-H 68374 C16353 ko00232,ko01100,ko01110,ko01120
4-Methyloctanoic acid 158.1307 7.5741 M-H 62089 - --
2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone 241.067 5.629 M-H 3155802 - --
FFA(14:0) 228.2089 10.5482 M-H 11005 C06424 ko00061,ko01100
Fluprostenol 458.1916 8.1338 M-H2O-H 5311100 - --
1H-imidazole-4,5-dicarbohydrazide 184.0709 0.7681 M-H-CH3 72687 - --
Pyridoxal phosphate 247.0246 1.3032 M+Cl+NH3 1051 C00018 ko00730,ko00750,ko01100,ko01240,ko04977
5-Hydroxyindoleacetic acid 191.0582 4.0774 M-H 1826 C05635 ko00380,ko01100,ko04726
2-(Methylsulfanyl)-1-phenylethan-1-one 166.0452 10.5769 3M-H 220651 - --
LPE(16:0/0:0) 453.2855 8.5809 M-H 9547069 - --
4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfonamide 321.055 2.4105 M-2H+Na 225387 - --
Sinapyl alcohol 210.0892 3.4584 M+Na-2H 5280507 C02325 ko00940,ko01061,ko01100,ko01110
9-oxo-15R-hydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid 364.2614 11.7824 M-H 5283063 - --
2-[(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol 193.0964 4.2734 M+Cl 219784 - --
D-Fructose 180.0634 0.7369 M+CH3COO 439709 C02336 ko00520,ko01250
D-Mannose 180.0634 0.7528 M+Cl 18950 C00159 ko00051,ko00052,ko00520,ko01100,ko01250,ko02010,ko02060,ko04142,ko04625
Cellobiono-1,5-lactone 340.1006 6.9831 M+Cl 99211 C01093 --
Kirenol 338.2457 10.4384 M+Na-2H 15736732 - --
D-Xylonic acid 166.0477 10.5689 M-H 6602431 C00502 ko00040,ko01100
Osalmid 229.0739 4.2734 M-2H+Na 4602 - --
Sulfaphenazole 314.0837 11.4921 M-H 5335 - --
Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate 250.0776 5.7513 M-H+Cl 334460 - --
Xanthosine-5'-monophosphate 364.042 5.0528 M-H 73323 C00655 ko00230,ko01060,ko01065,ko01100,ko01110,ko01232
Angelicin 186.0317 6.6125 M+Na-2H 10658 C09060 ko00999,ko01061,ko01110
Orange I 350.0337 8.3567 M-2H 135513128 C19371 --
O-Desmethylnaproxen 216.0786 4.3342 M+HCOO 13393711 - --
Kaempferol 286.0477 5.21 M-H 5280863 C05903 ko00941,ko00944,ko01061,ko01100,ko01110
Sulochrin 332.0896 6.6125 M-H2O-H 160505 C00495 --
Fludrocortisone acetate 422.2105 11.261 M-H 225609 C08186 --
Avocadene 2-acetate 328.2614 10.0082 M+CH3COO 45360032 - --
Diclofop-methyl 340.0269 13.8355 M-H-C6H10O4 39985 - --
Raffinose 504.169 0.7448 M+CH3COO 439242 C00492 ko00052,ko01100,ko02010
Diosgenin 414.3134 10.6401 M+F 99474 C08898 ko01060
Norethindrone acetate 340.2038 11.261 M-H 5832 C08152 --
Fluorouracil 130.0179 2.2887 M+F 3385 C07649 ko00983,ko04976
Sesamex 298.1416 4.2281 M-H 5796 C19146 --
Arachidonic acid 304.2402 10.8694 M-H 444899 C00219 ko00590,ko00591,ko01040,ko01100,ko04216,ko04217,ko04270,ko04611,ko04664,ko04666,ko04723,ko04726,ko04730,ko04745,ko04750,ko04912,ko04913,ko04921,ko04923,ko04925,ko05140,ko05146,ko07034
Heptadecanoic acid 270.2559 12.05 M-H 10465 - --
Suberic acid 174.0892 3.8086 M-H 10457 C08278 --
Methionol 106.0452 6.6125 M+Cl 10448 - --
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid 242.0579 6.6125 M+Cl 23724658 - --
(-)-leukotoxin B 296.2351 8.7862 M-H 5281128 C08368 --
Hydrocinnamic acid 150.0681 8.9712 2M-H 107 C05629 ko00360,ko01100,ko01120,ko01220
Mercaptopurine 152.0157 4.3342 M-H 667490 C02380 ko00983,ko04976
3-(2-Hydroxyphenyl)propanoic acid 166.063 4.2734 M- 873 C01198 ko00360,ko00624,ko00999,ko01100,ko01120
Hippuric acid 179.0582 4.0622 M+CH3COO 464 C01586 ko01100
Arabinonic acid 166.0477 4.3342 2M-H 122045 C00878 ko00053,ko01100
Daidzein 254.0579 8.2648 M+CH3COO 5281708 C10208 ko00943,ko01061,ko01100,ko01110
1D-1-O-Methyl-myo-inositol 194.079 8.051 M+Cl+NH3 440078 C03659 ko00562
1,2,5-Oxadiazole-3,4-dicarboxylic acid 157.9964 0.7055 M+Cl 1419097 - --
Indirubin 262.0742 4.3342 M-H+CF3COOH 10177 - --
Coumestrol 268.0372 1.6779 M+CH3COO 5281707 C10205 ko00943,ko01061,ko01110
Lucidin 270.0528 6.3624 M+HCOO 10163 - --
Glycocholic acid 465.309 9.5904 M-H 10140 C01921 ko00120,ko00121,ko01100,ko04976,ko04979
Betulinic acid 456.3603 10.8429 M-H 64971 C08619 --
2-(2-Thienylcarbonyl)benzoic acid 232.0194 5.5483 M+Cl 282654 - --
Trehalose-6-phosphate 422.0825 0.7833 M-H 122336 C00689 ko00500,ko01100,ko01110,ko02060,ko04723
Betulonic acid 454.3447 10.4089 M-H 122844 - --
Chlorophenol red 421.9782 10.2691 M-H 20486 C05720 --
Indolylmethyl glucosinolate 448.061 8.3597 M+Na-2H 656506 C05837 ko00380,ko00966,ko01100,ko01110,ko01210
Lithocholic acid 376.2977 9.7131 M+Cl 9903 C03990 ko00121,ko04976
Versicolorin B 340.0583 7.6355 M+F 107849 C20575 ko00254,ko01100,ko01110
Zopiclone 388.1051 5.8119 M-H 5735 - --
L-gamma-glutamyl-D-alanine 218.0903 10.5635 M+Na-2H 151284 C03738 --
2,3-Epoxyaflatoxin B1 328.0583 5.0528 M-H+CH3CN 104756 C19586 ko00980,ko05204
Estradiol acetate 314.1882 4.4401 M-H2O-H 9818306 - --
Pyroxsulam 434.062 9.4986 M-H+NH3 11571555 C75132 --
2-Bromo-5-methylthiazole 178.9226 0.905 M+Cl 21906106 - --
Belinostat 318.0674 10.2845 M+Cl 6918638 - --
D-Galactose 180.0634 12.2744 M+K-2H 6036 C00124 ko00052,ko01100,ko02030,ko02060,ko04973,ko04978
10-methylbenzo[g]pteridine-2,4(3H,10H)-dione 228.0647 0.4875 M+Cl 817674 - --
Indolepropanol phosphate 255.066 8.7582 2M-H 3713 C04229 --
4,4,4-Trifluorobutyric Acid 142.0242 12.2124 M-H-CH2 2777085 - --
Pendimethalin 281.1376 4.4551 M-H 38479 C11019 --
Telaprevir 679.4057 10.1651 M-H 3010818 - --
Neamine 322.1852 7.2914 M+F 72392 C01441 ko00524,ko01110
alpha-Glutamylaspartic acid 262.0801 8.7862 M+Cl 99716 - --
beta-D-Glucose pentaacetate 390.1162 10.5472 M+Na-2H 2724702 - --
1,2,3-Tris(chloromethoxy)propane 235.9774 12.2788 M-H 62896 C19544 --
Dinoprost tromethamine 475.3145 8.2197 M-H 5282415 - --
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one 190.063 6.3624 M+Cl 5316891 - --
Frutinone A 264.0423 1.5664 M-H 441965 C09008 --
11-deoxy PGE1 338.2457 7.5708 M-H 5283055 - --
Diloxanide furoate 327.0065 1.6779 M+CH3COO 19529 C07637 --
FFA(16:1) 254.2246 10.7617 M-H 445638 C08362 ko00061,ko01100
9S,15S-dihydroxy-5Z,13E-prostadienoic acid 338.2457 11.5672 M-H 5283079 - --
Neokestose 504.169 0.7369 M-H 102436 - --
4-Fluoro-3-nitrobenzotrifluoride 209.01 4.7947 M-H 67778 - --
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methylphenyl)- 277.1103 8.2347 M-H+NH3 77215 - --
Thymidine-5'-triphosphate 481.9893 12.2429 M-H 64968 C00459 ko00240,ko01100,ko01232
Rhamnose 164.0685 0.5861 M+K-2H 25310 C00507 ko00051,ko01100,ko01120
6,8-Dichloro-2,3-dihydro-1H-quinolin-4-one 214.9905 1.3185 M+Cl 765305 - --
Bromhexine 375.9973 6.5166 M-H 2442 - --
Trimethylenetetraurea 276.1295 10.8506 M-2H+K 441001 C06386 --
Ochrolifuanine A 438.2783 9.5904 M-H 215338 C09229 --
Kinamycin D 454.1012 10.5769 M+HCOO 135440049 - --
4-(Chloromethyl)-2-(4-methylphenyl)-1,3-thiazole 223.0222 2.4257 M+Cl 2063596 - --
4-Bromo-n-propylbenzenesulfonamide 278.9751 4.4096 2M-H 77027 - --
1,2-Didecanoyl-sn-glycero-3-phosphocholine 565.3744 8.2347 M+Cl 16219892 - --
Nebramine 306.1903 8.28 M+F 13292826 C21259 ko00524,ko01110
2-[(4-Chlorophenyl)Sulfonyl]Acetic Acid 233.9754 12.6917 M+Cl 55680 - --
N-Acetyl-L-citrulline 217.1063 7.0531 M+F 656979 C15532 ko00220,ko01100,ko01230
Silicristin 482.1213 0.7528 M+CH3COO 441764 C08717 --
FFA(10:0) 172.1463 8.2358 M-H 2969 C01571 ko00061,ko01100
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid 241.0618 1.8852 M-H-CH4 2325055 - --
2-chloro-N-(4-chlorophenyl)acetamide 202.9905 12.3058 M-2H+K 94920 - --
(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester 540.1843 7.0531 M-H 6325757 C09794 --
2-Hydroxy-5-(thiophene-2-sulfonylamino)-benzoic acid 298.9922 4.4096 M-2H+Na 754080 - --
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 182.0579 4.4847 M+Na-2H 102959 - --
Coroxon 346.0373 0.5822 M-H 9453 - --
2,4-Dichloro-5-[(cyclopropylamino)sulfonyl]benzoic acid 308.9629 3.1095 M+Cl 2577227 - --
Oxoadipic acid 160.0372 0.69 M-H2O-H 71 C00322 ko00300,ko00310,ko00380,ko00680,ko01100,ko01110,ko01120,ko01210,ko01230,ko01240
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide 360.9538 9.8875 M-H-CH3 1370014 - --
4-Chloro-5-sulfamoylanthranilic acid 249.9815 4.4096 M-H 76523 - --
Withanolide D 470.2668 4.4401 M+Cl 161671 C08842 --
4-Nitrobenzo[c][1,2,5]thiadiazol-5-amine 196.0055 13.2681 M+Cl 2772960 - --
2,3-Dimercaptosuccinic acid 181.9708 10.2845 2M-H 9354 C07598 --
N,N-dimethylarginine 202.143 7.0838 M+Cl 123831 C03626 --
Ingenol 348.1937 8.8015 M-H 442042 C09112 --
Pregn-4-ene-3,20-dione, 17-(acetyloxy)- 372.2301 10.7617 M+HCOO 10156152 - --
Sedoheptulose 210.074 5.1285 2M-H 5459879 - --
4-Bromo-2-{[(3,5-dichlorophenyl)amino]methyl}phenol 346.9299 10.2998 M+Cl 677297 - --
Glucobrassicin-1-Sulfonate 528.0178 12.2276 3M-H+Cl 6602379 - --
Methylprednisolone hemisuccinate 474.2254 7.9261 M-H 16923 - --
Mecarphon 271.0102 1.4903 M+Na-2H 34488 C19005 --
(+)-Eudesmin 386.1729 6.9283 M+Cl 73117 - --
Plastoquinone 8 680.5532 12.1811 M-H-C2H4 131750962 C02061 ko00195,ko01100
S-(2-Hydroxyethyl)glutathione 351.11 5.9825 M-H+CH3CN 5460887 C14875 ko00980
5-Bromo-2-chloro-3-methoxypyridine 222.9221 0.7985 M+Cl+HCOOH 16748108 - --
4-Fumarylacetoacetic acid 200.0321 2.3953 M-H2O-H 5280398 C01061 ko00350,ko00643,ko01100,ko01120
3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one 312.0544 9.2977 M+CH3COO 135418940 - --
[(1R,3S,4R,8R,9E,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate 378.1315 4.8249 M-H 22524143 - --
LPC(0:0/18:2) 519.3325 8.0663 M-H 71768169 - --
Sapelin A 474.3709 9.4062 M-H 441684 C08634 --
Aerobactin 564.2279 5.8578 M-H 123762 C05554 ko00997,ko01100,ko01110,ko01120
UDP-alpha-D-glucuronate(3-) 577.0108 0.6137 M-H-C2H4 25202620 - --
delta-Tocotrienol 396.3028 9.5904 M+Cl+NH3 5282350 C14156 ko00130,ko01100,ko01110
2-S-Cysteinyldopa 316.0729 6.3624 M-H-NH3 160007 - --
Ribostamycin 454.2275 7.6168 M+F 33042 C01759 ko00524,ko01110
tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate 301.179 6.4124 M+HCOO 22015386 - --
Mirasan 240.1393 7.5708 M-H 75648 - --
N-(1-Deoxy-1-fructosyl)histidine 317.1223 5.6328 M-H 131752243 - --
Estrone glucuronide 446.1941 6.9283 M-H 115255 C11133 ko00140
3-Mercaptopyruvic acid 119.9881 12.2901 2M-H 98 C00957 ko00270,ko01100
5-Formyl-2-hydroxyhepta-2,4-dienedioic acid 200.0321 12.2744 M+K-2H 5280709 C04642 ko00350,ko01100,ko01120,ko01220
Avocadene 1-acetate 328.2614 10.2076 M+CH3COO 3624980 - --
4'-Hydroxywarfarin 324.0998 5.0528 M-H2O-H 54682146 - --
Epoxyoleic acid 298.2508 9.8722 M-H 119250 - --
6-tuliposide B 294.0951 8.7889 M+Na-2H 25034024 C21186 --
D-Ribulose 1,5-bisphosphate 309.9855 10.1001 M+K-2H 123658 C01182 ko00630,ko00710,ko01100,ko01110,ko01120,ko01200
6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione 189.0538 4.6251 M-H-CO2 253363 - --
2-Chloro-4-biphenylol 204.0342 4.3342 M+F 79688 - --
[2,3-Dichloro-4-(3-hydroxypropoxy)phenyl]-2-thienylmethanone 329.9884 10.2695 M-2H+K 3282572 - --
alpha-Antiarin 566.2727 9.5904 M-H-CO2 441842 C08847 --
Azotochelin 418.1376 4.4551 M-2H 193592 C06446 --
Tioclomarol 446.0146 12.2429 2M-H+Cl 54708299 - --
Cyclothiazide 389.0271 1.6779 M-H 2910 C12685 --
1-(4-Fluorophenyl)piperazine 180.1063 7.5708 M+Cl 75260 - --
(S)-versiconol 360.0845 7.5702 M+F 161385 C20508 ko00254,ko01110
2-Oxophytanic acid 326.2821 9.9012 M-H-COCH2 3082203 - --
1-(5-Iodopyridin-2-yl)piperazine 289.0076 1.2111 M+Cl+NH3 17750162 - --
Epoxideoxycorticosterone acetate 386.2093 10.9152 M+Na-2H 227111 - --
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 264.1362 9.0019 M-H 5280896 C06082 ko00906,ko01060,ko01062,ko01070,ko01100,ko01110,ko04075
Fructosyl-lysine 308.1584 9.5789 M-H 9839580 - --
Fursultiamine hydrochloride 434.1213 5.0528 M+Cl 9845819 - --
1-Octen-3-yl primeveroside 422.2152 10.4384 M+F 24094121 - --
Dapt 432.1861 5.629 M-H 5311272 - --
1,3-Bis(4-bromophenyl)thiourea 385.8911 10.1461 M-H+HCOOH 3652630 - --
2-Amino-3,5-dinitrothiophene 188.9844 1.1024 2M-3H 74895 - --
5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridine 344.0386 0.5822 M-H 443378 - --
Calotropin 532.2672 4.4476 M-H-CH3 16142 C08855 --
(1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid 390.1679 3.1095 M-H 102586055 - --
11,12,14-Trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olide 376.1886 7.0531 M-H 131751217 - --
3-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzoic acid 324.0068 6.5221 M-H-C6H8O6 4102909 - --
3-Hydroxytetradecanoic acid 244.2038 9.7941 M-H2O-H 16064 - --
Adouetine X 500.3363 8.2197 M-H 5281577 C09993 --
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid 238.1205 6.5548 M+F 11770512 C20199 ko00984,ko01100,ko01120,ko01220
LPC(18:0/0:0) 523.3638 8.9865 M+HCOO 497299 C04230 ko00564,ko05231
Tetrahydrothiophene-2-carboxylic acid 132.0245 12.7534 2M-H 443066 - --
Cardamonin 270.0892 7.4778 M-H 641785 - --
Atrazine 215.0938 7.8778 M+Cl+NH3 2256 C06551 ko00791,ko01100,ko01120
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 474.3709 11.5522 M-H 73804808 - --
3-Hydroxydodecanoic acid 216.1725 7.2904 2M-H 94216 - --
Arachidonoyl Serotonin 462.3246 9.5904 M-H 10027372 - --
Methyl beta-D-galactopyranoside 194.079 1.8811 M+Cl+NH3 94214 C03619 ko02010
CYCLOPIAZONIC ACID 336.1474 4.0622 M-H 54732361 - --
MAFP cpd 386.2386 10.8771 M+Cl 25021170 - --
Dihomo-gamma-linolenic acid 306.2559 11.265 M-H 5280581 C03242 ko00591,ko01040,ko01100
Zinniol 266.1518 9.9045 M-H 87317 - --
Bacteriopheophytin a 888.5765 12.2429 M-H 5281890 - --
Dehydroabietic acid 300.2089 9.84 M-H 94391 C12078 --
Palmidin C 494.1366 9.6517 M-H 5320386 - --
5-bromo-N-(4,6-dimethylpyridin-2-yl)furan-2-carboxamide 294.0004 1.8505 M-H 773570 - --
3-Hydroxymandelic acid 168.0423 4.3342 M-H 86957 - --
Palmidin A 510.1315 8.4494 M-H 5320384 - --
2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one 249.9871 4.4096 M-H+NaCOOH 135398698 C03797 --
Pinolenic acid 278.2246 10.9153 M+HCOO 5312495 - --
4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one 224.024 0.69 2M-H 5423877 - --
TFPI hydrochloride 284.0362 0.6746 M-H 2733516 - --
Diesaconitine 675.3255 9.5904 M-H-HCOOH 76963334 - --
Amentoflavone 538.09 8.8982 M-H 5281600 C10018 --
a-Chloralose 307.9621 10.349 M+Cl+CF3COOH 27525 C18707 --
N-benzyl-2-chloroquinazolin-4-amine 269.072 3.1245 M-H-C3H2O3 1604254 - --
Cytidine, cyclic 2',3'-(hydrogen phosphate), monosodium salt 327.0232 0.5822 M+Cl 23679069 - --
Calcium carbimide 79.9687 12.1661 2M-H 56955933 C19113 --
D-Xylono-1,4-lactone 148.0372 9.4986 M+F 439799 C02753 ko00040,ko01100
Ertapenem 475.1413 3.1095 M-H-C3H2O3 150610 - --
6-Bromo-2-naphthol 221.968 12.3158 2M-H 27144 - --
Dichlorprop-P 233.985 12.7995 M-H 119435 C20685 | C72877 --
Sodium dodecyl sulfate 288.1371 9.8706 M+CH3COO 3423265 - --
Sodium glucuronate 216.0246 4.2886 M+Cl 23677976 - --
2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide potassium salt 316.0825 4.5606 M+Cl 102601671 - --
4,5-Dihydroxynaphthalene-2,7-disulfonic acid 319.9661 0.6284 M+CH3COO 67221 - --
Deacetylcephalosporin C 373.0944 6.8671 M+NH4-2H 160577 C03112 ko00311,ko01100,ko01110
3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-one 264.0357 4.5606 M+Cl 2765457 - --
Mesotartaric acid 150.0164 9.4986 M-H 447315 C00552 ko00630,ko01100
D-Tartaric acid 150.0164 10.5689 M-H 439655 C02107 --
Isochlorogenic acid B 516.1268 5.2596 M-H 153946 - --
3-(1H-benzimidazol-2-yl)propanehydrazide 204.1011 5.629 M-H-HCOOH 829860 - --
5-Propyl-2h-tetrazole 112.0749 1.8811 M+Cl 223441 - --
2C-Methyl-D-erythritol 2,4-cyclodiphosphate 277.9957 10.2076 M-H-C6H10O5 126747 - --
FFA(12:0) 200.1776 9.4524 M-H 3893 C02679 ko00061,ko00333,ko01100,ko01110
Hydergine 659.2989 8.2648 M-H 168870 - --
Dihydroroseoside 388.2097 10.5615 M+Cl 16196969 - --
Dinoterb 240.0746 11.4921 M-H 14994 C18671 --
12-Hydroxyjasmonic acid 226.1205 4.1754 M-H 5497122 C21385 | C21669 --
Picrocrocin 330.1679 5.3693 M-H2O-H 130796 C17055 ko00999
Thiosulfuric acid 113.9445 12.5687 M+HCOO - C05529 --
2-[(4-Methylbenzyl)sulfanyl]aniline 229.0925 5.629 M+Cl 5112591 - --
Abacavir 286.1542 8.6584 M-H 441300 C07624 --
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid 386.2457 11.7824 M+CH3COO 166839 - --
Gancaonin U 380.1988 10.3768 M-H 480818 - --
Guaiol acetate 264.2089 9.5292 M-2H+K 61079 - --
Galactonic acid 196.0583 6.6125 M+HCOO 128869 C00880 ko00052,ko01100,ko01120
3-Indolebutyric acid 203.0946 5.629 M-H 8617 C11284 --
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside 528.2571 5.9078 M-H-C5H8O4 14780961 - --
2,3,4,5-Tetrahydroxypentanoic acid 166.0477 9.4986 M-H-CH3 10264 - --
all-trans-5,6-Epoxyretinoic acid 316.2038 11.5748 M-H 5363137 C16680 ko00830
1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acid 358.072 9.5139 M-H-CO2 443038 C10969 --
1,7-Bis(4-hydroxyphenyl)-3-heptanone 298.1569 9.9012 M-H 14608480 - --
Allodesmosine 655.3667 10.423 M+Cl+HCOOH 101601848 - --
Radicicol 364.0714 4.9106 M+2Cl 6323491 - --
Glutaminyl-arginine 302.1703 9.5367 M+CH3COO 25216500 - --
Prednisone acetate 400.1886 9.4584 M+HCOO 91438 - --
Azelaic acid 188.1049 4.4096 M-H 2266 C08261 --
Thiodiglycolic acid 149.9987 5.9928 2M-H 31277 C14872 ko00980
Sulfadimethoxine 310.0736 5.0528 M-H 5323 - --
3,4,5-Trifluorobenzoic acid 176.0085 5.423 M-H 853154 - --
Vanillin 152.0473 3.9333 M-H 1183 C00755 ko00627,ko00996,ko01061,ko01063,ko01100,ko01110,ko01120
3-tert-Butyl-4-hydroxyanisole 180.115 6.7384 M+CH3COO 8456 - --
4-Chloro-3-sulfamoylbenzoic acid 234.9706 0.4466 M+Cl 14568 - --
Phospho-L-arginine 254.078 7.2608 M-H 92150 C05945 ko00330
Syringin 372.142 2.8107 M+Na-2H 5316860 C01533 ko00940
(-)-3,4-Dihydro-3-hydroxy-8-methoxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione 336.0998 5.629 M-H-HCOOH 164046 - --
Benzidine-2,2'-disulfonic acid 344.0137 12.2744 M-H+CF3COOH 8337 - --
Novaluron 492.0123 8.7047 M+Cl 93541 C18875 --
Mibefradil 495.2897 8.2208 M-H 60663 C07222 --
piperolactam C 309.1001 5.629 M+CH3COO 10881419 - --
C7H11NO3 157.0739 4.0698 3M-2H+K 8280 C07411 --
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trien-14-ynoic acid 334.2144 6.7231 M+NH4-2H 5283132 - --
Clodinafop 311.0361 0.5822 2M-2H+Na 5483847 - --
Biliverdine 582.2478 5.4421 M-H2O-H 5353439 C00500 ko00860,ko01100,ko01110
7-Methoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one 358.1205 4.0622 M+Cl 1267939 - --
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 508.1006 10.5635 M+NH4-2H 13889540 - --
FFA(18:1) 282.2559 11.7824 M-H 445639 C00712 ko00061,ko00073,ko01040,ko01060,ko04212
cis,cis-Muconic acid 142.0266 4.2734 M+CH3COO 5280518 C02480 ko00362,ko01100,ko01120,ko01220
Naltrindole 414.1943 9.0959 M-H 5497186 C18128 ko07224
FAA(17:1) 374.2821 7.8625 M+HCOO 5469634 - --
3-Piperazin-1-ylthiolane 1,1-dioxide 204.0932 10.5538 3M-H 4962357 - --
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 576.1843 0.7528 M-H-CH4 2364 - --
Mepanipyrim 223.1109 5.629 M-H2O-H 86296 - --
Butyl undecylenate 240.2089 10.1922 M-H 61027 - --
1-Eicosanoyl-sn-glycero-3-phosphocholine 551.3951 10.423 M+HCOO 24779473 C04230 ko00564,ko05231
Fumagillol 282.1831 9.4524 M-H 222778 - --
Neobanin 548.153 0.7386 M+Cl 183927 - --
Tilmicosin 868.566 12.2429 M-H+HCOOH 5282521 - --
Cytochalasin Opho 451.2723 7.6934 M-H 6442846 - --
Indole-4-carboxaldehyde 145.0528 4.4551 M-H 333703 - --
Nomilin 514.2203 10.0578 M+K-2H 72320 C08773 --
Ethyl dodecanoate 228.2089 10.0235 M-H-CH2 7800 - --
N-benzyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 239.1171 4.4401 M+CH3COO 219778 - --
Salidroside 300.1209 5.0528 M+K-2H 159278 C06046 ko00350,ko01100
Chloramphenicol 3-acetate 364.0229 12.2588 M+K-2H 83940 C03601 --
Acetaminophen 151.0633 4.2734 M-H 1983 C06804 ko04976
Phenylacetic acid 136.0524 3.8711 M-H 999 C07086 ko00360,ko00643,ko01100,ko01120
4-Hydroxyandrostenedione glucuronide 478.2203 5.629 M-2H 128210 - --
5-Chloro-2-(methylamino)benzophenone 245.0607 6.6125 M-H 13925 - --
Fenuron 164.095 2.2963 M-H 7560 - --
Pentadecanoic acid 242.2246 10.9305 M-H 13849 C16537 --
{8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl}oxidanesulfonic acid 384.0515 5.0528 M-H2O-H 131835387 - --
{6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxyoxan-3-yl}oxidanesulfonic acid 512.0625 5.0831 M-H 131833615 - --
{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)prop-1-en-1-yl]phenyl}oxidanesulfonic acid 368.0202 0.6901 M+F 131836400 - --
phenyl 5-phosphono-alpha-D-ribofuranoside 306.0505 9.8859 M+Cl 71768084 C20726 --
leukotriene C4(2-) 623.2877 8.2497 M+Cl 25245603 - --
gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide 462.1659 9.9198 M-H 86289929 C20995 ko00340,ko01100
cyclo[DL-Ala-DL-xiIle-DL-Pro-DL-Leu-DL-Leu-DL-Ser-DL-Phe-DL-xiThr] 842.4902 0.6131 M-H 132331234 - --
cis-Dihomoaconitic acid 202.0477 6.6125 M+F 25244890 C20581 ko00680,ko01100,ko01120,ko01210
cis-3,4-Phenanthrenedihydrodiol-4-carboxylate 256.0736 7.2608 M-H2O-H 49787035 C18256 ko00624,ko01120
cis-12-Sulfojasmonate 304.0617 9.8859 M+Cl 126961020 - --
alpha-Neup5Ac-(2->6)-D-Galp 471.1588 3.3931 M-2H+K 53262334 - --
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate 440.0009 12.2744 M+Cl 21604868 - --
[Lys6] Leu-Enkephalin 683.3643 8.2648 M+Cl+HCOOH - - --
[6-hydroxy-3-[(Z)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] hydrogen sulate 366.0409 0.675 M-H 131832517 - --
[3-[2-Hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen sulate 356.0566 3.7679 M-2H+Na 131834081 - --
[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)-3-oxopropoxy]sulfonic acid 420.0515 2.3953 M-H 131835646 - --
[(Z)-[7-methylsulfinyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylheptylidene]amino] sulfate 464.0719 5.0528 M-H-H2O 44237206 - --
[(2S,3S,4S,5R,6R)-6-[(2S)-2,3-Di(octadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid 850.584 12.2429 M+Cl 12041122 - --
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl selenono phosphate 473.9566 1.6779 M-H 90657723 - --
[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate 390.0029 0.6284 M-H-CH2 46936877 - --
[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate 666.2676 7.5702 M-H 45783152 - --
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] dodecanoate 648.3721 8.2497 M-2H+K 56773908 - --
[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate 708.3357 9.5904 M+Cl+HCOOH 5321431 - --
Tyr-Glu-Val-Lys 537.2799 8.2197 M-H - - --
Typhaneoside 770.2269 2.7336 M+CH3COO 44566503 - --
Trp-Phe4Cl-OH 507.1197 3.3931 M-H - - --
Tris(4-chlorophenyl)methanol 362.0032 4.4096 M+Cl+CF3COOH 76379 - --
Trimethylolpropane 134.0943 4.2734 M+Cl 6510 - --
Threoninyl-Isoleucine 232.1423 4.281 M-H 18218246 - --
Thr-Lys-Ser-Lys 462.2802 9.5904 M+Cl - - --
Thelephantin A 516.142 4.4398 M-H 5321927 - --
Terpendole G 451.2723 7.8778 M-H 10411534 C20586 ko00403,ko01110
Taurohyodeoxycholic acid 499.2968 8.2197 M+Cl 119046 - --
TG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) 874.705 8.2197 M-2H 9544434 - --
Sinalbin A 280.034 12.2744 M+K-2H 10660412 - --
Ser-Asp-Thr-Glu 450.1598 5.2596 M-H - - --
Selumetinib 457.9979 0.5822 M-2H+K 10127622 - --
Selinexor 443.0929 1.8756 M-H 71481097 - --
Sappanone A dimethyl ether 312.0998 10.8584 M+CH3COO 5946498 - --
Saccharin 182.999 4.4096 M+Cl+NH3 5143 C12283 ko04742
Rofficerone 440.3654 8.2197 M-H 101763940 - --
Riesling acetal 226.1569 5.6903 M+NH4-2H 57473083 - --
Rhodomycin D 557.1897 6.9283 M+Cl+NH3 443828 C12426 ko01057,ko01110
Retinyl ester 302.2246 10.346 M-H 5460164 C02075 ko00830,ko01100,ko04977
Psychosine sulfate 541.2921 8.2347 M+Cl 5280538 C02744 --
Propyl 1-(propylsulfinyl)propyl disulfide 240.0676 6.6125 M-2H+Na 85752107 - --
Propofol Glucuronide 354.1679 9.5904 2M-H 71751823 - --
Procion Yellow MX-8G 621.9859 12.2744 M-2H+K - - --
Pregnenolone sulfate 396.197 7.5861 M-H+NaCOOH 105074 C18044 ko00140,ko01100
Pinellic acid 330.2406 10.3183 M+CH3COO 9858729 C14833 ko00591
Picloram 239.926 12.7747 M-H-CO 15965 C14310 --
Phe-Thr-Lys-Lys 522.3166 7.4482 M-H - - --
Palmitic acid 256.2402 11.5672 2M-2H+Na 985 C00249 ko00061,ko00062,ko00071,ko00073,ko01040,ko01060,ko01100,ko01212
PS(18:2(9Z,12Z)/22:2(13Z,16Z)) 839.5676 12.2429 M-H 52925474 - --
PG(16:1(9Z)/18:3(6Z,9Z,12Z)) 742.4785 12.2588 M+Cl 52926477 - --
PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z)) 777.5672 12.2588 M-H-CH4 53479907 - --
Oxymetazoline hydrochloride 296.1655 4.4551 M-H-C2H4 66259 - ko01210
Oxaloglutarate 204.027 6.3624 M+F 440718 C05533 --
OxPC 34:1+1O(1Cyc) 773.5571 12.2354 M-H-CO 49859724 - --
Ombitasvir 893.5051 0.6131 M-2H+Na 54767916 C72037 --
Novapikromycin(1+) 542.3329 8.2197 M+Cl 86289216 - --
Nordihydrocapsiate 294.1831 7.066 M-H 9817607 - --
Neoagarotetraose 630.2007 10.5461 M+Cl 54758609 - --
Nap-Gly-OH 380.1008 0.7681 M-H - - --
Naftopidil 392.21 10.5538 M-H+CF3COOH 4418 - --
Nafoxidine 425.2355 7.6168 2M-2H+K 4416 C14212 ko00331,ko01100,ko01110
N2-(Carboxyethyl)-L-arginine 246.1328 8.4339 M+Cl 446475 C06655 --
N-glycoloyl-D-glucosamine 6-phosphate 317.0512 0.3712 M+K-2H 92136116 - --
N-acetylmuramic acid 6-phosphate 373.0774 9.4986 M+NH4-2H 24798720 - --
N-Acetylvanilalanine 253.095 5.629 M-H-H2O 12681285 - --
N-Acetyl-L-aspartate 173.0324 4.5613 M-H-C2H4 2042020 - ko00520,ko01100,ko01250
N-Acetyl-D-mannosamine 6-phosphate 301.0563 8.2648 M+NH4-2H 11426583 C04257 --
N-(4-chlorophenyl)-2,8-dimethylquinolin-4-amine 282.0924 0.7681 3M+Cl 715710 - ko00997,ko01100,ko01110,ko01120
N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine 378.1274 5.9622 M-H2O-H 56927962 C20333 ko00998,ko01100,ko01110
N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid 202.059 6.6125 M+Na-2H 46926286 C20961 --
Musanolone C 306.0892 5.0528 2M-2H+Na 10804574 - --
Methylenediphosphonic acid 175.964 12.3101 M+Cl 16124 - --
Metabolite M6 522.3206 8.2197 M-H 131770010 - ko00500,ko01100,ko01110,ko02010,ko02030,ko02060,ko04742,ko04973
Maltose 342.1162 0.761 2M+Cl 69-79-4 C00208 --
MCPA-thioethyl 244.0325 8.3567 M+K-2H 32876 C18741 --
Lys-Tyr-Thr-Arg 566.3176 9.5904 M-H-H2O - - --
Lys-Glu-Ile-Arg 544.3333 9.5904 M-H+NaCOOH - - --
Lys-Arg-Leu-Glu 544.3333 9.5904 M-H - - --
Lolitrem K 601.3403 7.4328 M-H 72734300 C20533 --
Leu-Ser-Ser-Asp-Ile 533.2697 4.4401 M-H - - --
L-4-hydroxyphenylglycine-L-arginyl-D-4-hydroxyphenylglycine-L-seryl-L 4-hydroxyphenylglycine 709.2946 9.2211 M+Cl+HCOOH 122706021 - --
L-4-Hydroxyphenylglycyl-L-arginine 323.1594 9.4678 M-H+CH3CN 92042776 C20910 --
Ketoprofen glucuronide 430.1264 0.7909 M-H 131281 - --
Kaempferide(1-) 299.0556 4.3342 M-H+NH3 25201489 - --
JWH 203 N-pentanoic acid metabolite 369.1132 5.629 M-2H+Na 124518736 - --
Isolan Bordeaux R 742.0351 0.6438 M-H - - --
Isazofos 313.0417 0.5511 M+Cl 39223 C19001 --
Indole-3-ylacetyl-myo-inositol 337.1162 5.9622 M+Cl+NH3 46173722 C03868 --
Impranine 427.345 9.5904 M+Cl 12111955 - --
Ile-TyrMe-OH 416.1584 3.8431 M+Cl+HCOOH - - --
Ile-Phe-Val-Lys 505.3264 8.2197 M-H - - --
Ile-Nap-OH 436.1634 5.1134 M+CH3COO - - --
Ile-Gln-Asn-Glu 502.2387 7.5708 M-H - - --
Icaridin 229.1678 5.1892 M-H 125098 - --
Hydroxyhomodestruxin B 623.3894 7.6781 M+Cl 85262217 - --
Hydroxychlor 315.9825 0.6591 2M-H 76302 C14136 --
Homotrypanothione 737.32 10.423 M+Cl+HCOOH 24892797 - --
His-Leu-Lys-Tyr-Val 658.3802 7.6781 M+Cl+HCOOH - - --
Hexahydroxydiphenic acid 338.0274 1.8811 M-H 10315050 - ko00997,ko01100,ko01110
Grixazone B 417.0631 3.1095 M-H 49866209 C20799 ko00010,ko00030,ko00052,ko00500,ko00520,ko00521,ko00524,ko00901,ko01100,ko01110,ko02010,ko02020,ko02060,ko04066,ko04068,ko04113,ko04152,ko04742,ko04910,ko04911,ko04917,ko04922,ko04930,ko04931,ko04932,ko04933,ko04973,ko04976,ko04978,ko05111,ko05230,ko05415
Glucose 180.0634 0.6377 M+K-2H 5793 C00031 --
Glucoberteroin(1-) 434.0613 8.3495 M+Cl+NaCOOH 9548726 - --
Gln-Val-Glu-Arg 530.2813 10.5615 M-H - - --
Fluoranthene 202.0783 7.2531 M-H+CF3COOH 9154 C19425 --
Flubendiamide 682.0233 0.6591 M-H 11193251 - --
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside) 486.1162 5.1229 M-H 11953833 C04385 --
Fenuron tca 325.9992 10.0082 M-H-CH2 20565 C19077 ko00061,ko01040,ko01060,ko01100,ko04745
FFA(18:0) 284.2715 10.5615 M-H 5281 C01530 ko00061,ko00062,ko00071,ko00073,ko01040,ko01060,ko01100,ko01212
FFA(16:0) 256.2402 11.5613 2M-H 985 C00249 --
Everzol Orange BN 522.0185 12.2744 M+Cl - - --
Erinacine P 492.2723 7.9591 3M-2H 15886639 - --
Epimelibiose 342.1162 0.7528 M-H 440656 - --
Dye X-5380-110B 298.0524 6.6125 M-H+HCOOH - - --
Dye X-13046-124B 407.9585 10.0848 M-H-CH2 - - ko00073
Docosanedioic acid 370.3083 10.501 M-H+CH3CN 244872 C19625 --
Dichlorprop 233.985 5.6597 M-H 8427 C11020 ko00404,ko01100,ko01110
Dichloroarcyriaflavin A 393.0072 5.5483 M-H2O-H 5480817 C19699 --
Diammonium ethylenebis(dithiocarbamate) 246.0101 8.082 M+Cl 3034395 C18449 ko00982
Desmethylcitalopram 310.1481 3.1095 M+K-2H 162180 C16608 --
Deacetoxy(7)-7-oxokhivorinic acid 520.2308 9.5904 M-H 6708640 - ko00440
D-ribofuranose-2,5-bisphosphate 309.9855 9.8892 M+K-2H 14035697 C20986 ko00470
D-Alanyl-alanyl-poly(glycerolphosphate) 314.0879 7.0005 M-H 24892747 C04457 --
Cytidine-monophosphate 321.0362 13.9441 M-H-C2H4 7058165 - --
Cysteylisoleucyllysine 362.1988 9.9318 M-H-C3H2O3 18219930 - ko00997,ko01100,ko01110
Cyclooctat-9-ene-5,7-diol 306.2559 10.5615 M+Cl 90658403 C21978 --
Confertifoline 234.162 8.9249 M-H 435751 - --
Clorgiline 271.0531 8.0897 M+Cl 4380 C11685 --
Clioquinol 304.9104 12.8302 M+CH3COO 2788 - --
Chromocarb 190.0266 4.4551 M+HCOO 2741 - --
Chloroxuron 290.0822 3.2681 M+Cl+HCOOH 16115 - --
Chalconaringenin 4'-glucoside 434.1213 4.198 M+Na-2H 23724744 - --
Cembrene C 272.2504 8.3495 M+K-2H 14336535 C20922 ko00982
Carboxyphosphamide 292.0146 8.3567 2M+Cl 31515 C07646 --
Caffeic acid phenethyl ester 284.1049 8.0357 M-H 5281787 C10484 --
CDP trianion 399.9947 12.2588 M-H 20056867 - ko00562,ko01100
Bis(1-inositol) -3,1'-phosphate 1-phosphate 502.0489 0.6746 M+K-2H 53262311 C19799 --
Bentazone 240.0569 6.6125 M+CH3COO 2328 C10965 --
Barbital 184.0848 3.1095 2M-H 2294 - --
Azothoate 356.0151 6.6125 M-H 79914 - ko00522,ko01100,ko01110
Avermectin A1a aglycone 598.3506 7.6781 M+CH3COO 11953990 C11980 --
Arg-Gly-Glu-Val-Leu 572.3282 7.6031 M-H - - ko00010,ko02060
Arbutin 6-phosphate 352.0559 8.2648 M-H 440937 C06187 --
Acetylpterosin C 276.1362 10.8544 M+Cl 5316039 - --
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 291.0678 1.2111 M-2H+Na 58638 - ko00250,ko01100
Ac-Asp-Glu-Glu 433.1333 7.5645 M+Cl+NH3 72715763 C20776 ko00073
9,10-Dihydroxystearic acid 316.2614 9.9165 M+HCOO 89377 C19622 --
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanamide 236.1017 6.8824 M-H 24906333 - --
7-(6-Oct-1-enyl-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl)hept-5-enoic acid 332.2464 6.0691 M+NH4-2H 53394200 - ko00790
7,8-Dihydromonapterin 3-triphosphate 494.9957 8.3567 M+NH4-2H 135398606 C21094 --
7',8'-Dihydro-8'-hydroxyreticulataxanthin 490.3447 6.6726 M-H 131752545 - --
6-[(E)-3-carboxy-2-methylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 292.0794 1.6626 M-H+NaCOOH 131835220 - --
6-(2-ethenyl-5-hydroxy-4-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 342.0951 9.4986 M+HCOO 131834413 - --
6,8a-Seco-6,8a-deoxy-5-oxoavermectin''2b''aglycone 572.3349 9.2211 M-H 5281999 - --
6''-O-Acetylholocalin 353.1111 5.0528 M+K-2H 131751960 - --
5-phospho-alpha-D-ribose cyclic-1,2-phosphate 291.9749 8.7675 M-H-C6H8O6 14035690 C20440 --
5-[(3aR,4S,5S)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid 358.2144 10.8847 M-H2O-H 57370008 - ko00943
5-[(2-Chlorophenyl)methyl]-4,5-dihydrothieno[3,2-c]pyridine 261.0379 1.3109 M+Cl 101724552 - --
5-Hydroxypseudobaptigenin 298.0477 8.2648 M-H 15301053 C19727 --
5-Hydroxymethylcytidine 5'-phosphate 351.0468 1.6932 M-H+NaCOOH 91820351 - ko00350,ko01100,ko01120,ko01220
5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3'-bipyridine] 1'-oxide 374.0492 9.1556 M-H 44266508 - ko00310,ko01100
5-Carboxy-2-oxohept-3-enedioate 216.027 4.281 3M-H+Cl 5280642 C04052 --
5-Acetamidovalerate 159.0895 6.1283 M+Cl+NH3 439903 C03087 --
5-(3,4-Diacetoxybut-1-ynyl)-2,2'-bithiophene 334.0334 9.7788 M+K-2H 440404 C04606 --
5,12,14-trihydroxy-9-oxo-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl acetate 342.0376 9.9929 M+K-2H 131834787 - --
4-Chloro-L-phenylalanine 199.04 2.3953 M-H 736190 - --
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate 330.0077 0.5861 2M-H 118985385 - --
4,4'-Sulfonyldiphenol 250.03 4.3476 M+CH3COO 6626 C14216 --
4,4'-Diamidino-1,5-diphenoxypentane dihydrochloride 412.1433 3.1095 M+Cl 39654 - --
4,4',7'-Trimethoxy-1,1'-biphenanthrene-2,2',7-triol 492.1573 4.4398 M-2H+Na 11533293 - --
3-{[(3-Methyl-1,2-Oxazol-5-Yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-A]pyridine 246.0575 1.3032 M-H+NaCOOH 16382718 - --
3-carboxy-2,3-dihydroxypropanoate 150.0164 4.3342 M-H 875 - --
3-Hexadecyl-4-methoxy-5-methyloxolan-2-one 354.3134 10.7775 M+Cl 23872036 - --
3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoic acid 240.0634 6.6125 2M-H 131834981 - --
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxadiazole 315.98 0.6002 3M+Cl 46738778 - --
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfooxy)ethyl]prop-2-enimidic acid 467.125 0.7528 M-H-C2H4 131839065 - --
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambdachromen-1-ylium 338.0193 5.5483 M-H-C3H2O3 - - --
3,4,5-trihydroxy-6-({11-hydroxy-13-oxo-6,8,20-trioxapentacyclo[10.8.0.0(2),.0(3),.0(1),(1)]icosa-1(12),2(9),4,10,14(19),15,17-heptaen-15-yl}oxy)oxane-2-carboxylic acid 486.0798 6.6125 M-H 131835166 - --
3,3-Bis(bromomethyl)-1-tosylazetidine 396.917 10.3768 M-H 56776985 - --
2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium 522.356 8.2093 M-H-CH3 5280634 C03916 --
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid 729.2269 0.7905 M-H 24096397 - --
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 492.2258 6.9283 M+Cl 9870304 - --
2-[(1R,3S)-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[g]isochromen-3-yl]acetate 287.0919 1.8811 M-2H+Na 25245311 - --
2-Thiophenecarboxaldehyde 111.9983 4.6101 M+Cl 7364 - --
2-Phenylethyl D-glucopyranoside 284.126 3.7529 M-H 11044282 - --
2-Oxopropyl-CoM 198.0021 13.2175 M+Cl 443231 - --
2-O-alpha-mannosyl-D-glycerate 268.0794 0.69 M+K-2H 5460194 - ko00310,ko01100
2-O-(alpha-D-glucopyranosyl)-D-glyceric acid 268.0794 12.2123 M+K-2H 46199512 C19792 --
2-Keto-6-acetamidocaproate 187.0845 6.2799 M-H+CH3CN 194080 C05548 --
2-Hydroxyoctadecanoic acid 300.2664 9.6364 M-H 69417 - --
2-Ethylbutanoic acid 116.0837 4.855 3M-2H 6915 - --
2-Dodecylbenzenesulfonic acid 326.1916 10.9305 M-H 25457 - --
2-Deoxystreptidine 246.144 8.4339 M-2H+K 439769 C02628 --
2-Caffeoylisocitrate 354.0587 6.7308 M-H2O-H 6121984 C02927 --
2-Amino-5-chloromuconate 188.9829 0.8288 2M-3H 126961196 - --
2-Amino-1,2-bis(p-chlorophenyl)ethanol 281.0374 2.3953 M-H 411181 - --
2-({[(4-Bromophenyl)sulfanyl]acetyl}amino)benzoic acid 366.9701 10.2691 M+Cl+NH3 9504953 - --
2-(Acetylamino)-N-[2-(Piperidin-1-Yl)phenyl]-1,3-Thiazole-4-Carboxamide 344.1307 0.7369 M-H 39005031 - --
2-(4-nitrobenzoyl)-N-phenylhydrazinecarboxamide 300.0859 6.6125 M-2H+K 3868725 - ko00350,ko01100,ko01120
2,4-Dinitrophenol 184.012 2.3953 M+NH4-2H 1493 C02496 ko00130,ko01100,ko01110
2,4-Dihydroxyhept-2-enedioic acid 190.0477 4.3492 M+Cl 5280910 C06201 --
2,3-Dimethyl-6-geranylgeranyl-1,4-benzoquinol 410.3185 10.5615 M+K-2H 5327035 C20738 --
2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one 306.0892 5.0528 2M-H 73121825 - --
17-O-Acetylnorajmaline 354.1943 5.675 M+Cl+NH3 443415 - --
15(S)-Fluprostenol 458.1916 7.0531 M-H 3391 - --
14,15-Epoxyeicosa-5z-enoic acid 324.2664 10.9457 M+NH4-2H 53394468 - --
14,15-DHET-d11 349.3148 12.1014 M+F - - --
13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-(2-methylpropyl)-5,9-dioxo-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,6,10,16-tetraoxabicyclo[10.3.1]hexadecane-7-carboxylic acid 864.2688 0.7533 M-H 45360219 - --
12(13)Ep-9-KODE 310.2144 10.5482 M-H 5283007 - --
10-Hydroxydecanoic acid 188.1412 10.1308 2M-H 74300 C02774 --
1-phosphatidyl-1D-myo-inositol 3-phosphate 470.0227 8.097 M-H 6857403 - --
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea 266.1565 9.9088 M-H+CF3COOH 2918257 - ko00940,ko01110
1-cyclohexyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea 252.1409 4.4551 M-H-H2O 4776927 - ko00624,ko00626,ko01100,ko01120,ko01220
1-O-Sinapoyl-beta-D-glucose 386.1213 3.1846 M-H 5280406 C01175 --
1-Hydroxy-2-naphthoic acid 188.0473 8.2648 M-H-CH2 6844 C03203 --
1-Docosanoyl-glycero-3-phosphoethanolamine 537.3794 10.423 M-H-CH2 52925144 - --
1-Acetyl-3-monostearin 400.3189 12.1961 M+F 314293 - --
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole 435.0495 1.6779 M+Cl 9889172 - --
1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propane-1,2-dione 336.0481 9.7727 M+K-2H 131831745 - ko00621,ko01120,ko01220
1,6-Bis(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 454.178 5.629 M-2H 14630663 - --
1,1-Dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene 349.925 10.1001 M+CH3COO 441114 C06644 ko00311,ko01110
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic Acid 362.2457 11.0066 M-H 11588593 - ko00254,ko01100,ko01110
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 414.0733 9.1749 M+F 440452 C04712 --
(2S-3S)-versiconal hemiacetal 358.0689 9.5197 M-H 71296146 C20507 --
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid 621.9935 12.2627 M-H 5318665 - --
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate 941.511 0.5841 M+Cl 52940245 - --
(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxypropanoate 512.022 0.6164 M-2H+Na 25246182 - --
(2R,6S,7R,9R,12S,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one 470.2668 4.4401 M-H 16745397 - --
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 199.1031 8.3567 M-H+CH3CN 83898 - ko00140
(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate 232.061 1.6824 M+Cl 54730541 - --
(20S)-Cholesta-5-ene-3beta,17,20-triol 418.3447 10.0695 M-H2O-H 21145112 C05499 --
(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11-tetrahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate 444.1533 4.2281 M-H-C3H2O3 51580080 - --
(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-7,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol 624.2836 8.2197 M-H-C3H2O3 13944114 - ko00524,ko01110
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol 312.1838 10.4845 M-H 443416 - ko00254,ko01100,ko01110
(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside 454.2275 7.2301 M+F 121231425 C21266 --
(1'S,5'S)-averufin 368.0896 6.6125 M+Cl 21121390 C20574 --
(-)-Threo-isodihomocitric acid 220.0583 6.6125 M+F 24892803 -
(+)-8'-Hydroxyabscisic acid 280.1311 8.5943 M-H2O-H 11954194 -
METABOLITES_END
#END